Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_APFD_opt_diMethylformamide.com Output=Isavuconazole_GALJUC_2113413_APFD_opt_diMethylformamide.log Initial command: /opt/g16/l1.exe "/tmp/Gau-38175.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= 38177. 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=n,n-diMethylformamide) ---------------------------------------------------------------------- 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=148,74=-44,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=148/2; 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=148,74=-44,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=148/2; 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals 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 = 0.01046 SCF Done: E(RAPFD) = -1794.26324517 A.U. after 14 cycles NFock= 14 Conv=0.36D-08 -V/T= 2.0073 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.01737 -24.77230 -24.76165 -19.19509 -14.46381 Alpha occ. eigenvalues -- -14.39666 -14.39438 -14.38007 -14.36570 -10.30881 Alpha occ. eigenvalues -- -10.30498 -10.29978 -10.29937 -10.27799 -10.27016 Alpha occ. eigenvalues -- -10.26627 -10.26578 -10.26167 -10.25968 -10.25745 Alpha occ. eigenvalues -- -10.25269 -10.24571 -10.24549 -10.24402 -10.24353 Alpha occ. eigenvalues -- -10.23678 -10.23627 -10.23415 -10.23389 -10.23035 Alpha occ. eigenvalues -- -10.20745 -8.03377 -5.98023 -5.97652 -5.97386 Alpha occ. eigenvalues -- -1.25567 -1.25044 -1.10909 -1.06297 -1.00927 Alpha occ. eigenvalues -- -0.93543 -0.93069 -0.90197 -0.89985 -0.86719 Alpha occ. eigenvalues -- -0.84730 -0.83468 -0.82097 -0.79695 -0.78617 Alpha occ. eigenvalues -- -0.77603 -0.75910 -0.75087 -0.69259 -0.67897 Alpha occ. eigenvalues -- -0.66277 -0.64995 -0.64495 -0.64306 -0.62186 Alpha occ. eigenvalues -- -0.61084 -0.60834 -0.57816 -0.57591 -0.55879 Alpha occ. eigenvalues -- -0.55302 -0.55101 -0.53729 -0.52991 -0.51604 Alpha occ. eigenvalues -- -0.50481 -0.49400 -0.49233 -0.48460 -0.47900 Alpha occ. eigenvalues -- -0.47542 -0.47249 -0.46154 -0.45638 -0.45427 Alpha occ. eigenvalues -- -0.44837 -0.44579 -0.44379 -0.43781 -0.43620 Alpha occ. eigenvalues -- -0.42828 -0.42035 -0.41678 -0.41066 -0.39592 Alpha occ. eigenvalues -- -0.39434 -0.39010 -0.38955 -0.38147 -0.37796 Alpha occ. eigenvalues -- -0.37357 -0.36943 -0.36588 -0.35692 -0.35253 Alpha occ. eigenvalues -- -0.34805 -0.34456 -0.31418 -0.31255 -0.30237 Alpha occ. eigenvalues -- -0.29775 -0.29606 -0.29383 -0.28342 -0.27666 Alpha occ. eigenvalues -- -0.27005 -0.25360 -0.24350 Alpha virt. eigenvalues -- -0.06797 -0.03646 -0.02363 -0.01835 -0.00469 Alpha virt. eigenvalues -- 0.00865 0.01227 0.02995 0.03127 0.05359 Alpha virt. eigenvalues -- 0.08121 0.08924 0.09998 0.10340 0.10912 Alpha virt. eigenvalues -- 0.12127 0.12775 0.13566 0.13780 0.14365 Alpha virt. eigenvalues -- 0.15187 0.15276 0.15635 0.16146 0.17043 Alpha virt. eigenvalues -- 0.17244 0.17344 0.17752 0.18195 0.18400 Alpha virt. eigenvalues -- 0.18704 0.19668 0.20000 0.20627 0.21429 Alpha virt. eigenvalues -- 0.22500 0.22761 0.23282 0.23744 0.24727 Alpha virt. eigenvalues -- 0.25044 0.25906 0.26660 0.26981 0.28227 Alpha virt. eigenvalues -- 0.28665 0.30057 0.30310 0.30843 0.31758 Alpha virt. eigenvalues -- 0.32719 0.33216 0.34032 0.35033 0.36543 Alpha virt. eigenvalues -- 0.37240 0.38808 0.39297 0.39873 0.40427 Alpha virt. eigenvalues -- 0.43407 0.43588 0.44680 0.46640 0.47917 Alpha virt. eigenvalues -- 0.49006 0.49553 0.50245 0.50724 0.51452 Alpha virt. eigenvalues -- 0.51945 0.53010 0.53349 0.53501 0.54081 Alpha virt. eigenvalues -- 0.54130 0.54926 0.55299 0.55873 0.56329 Alpha virt. eigenvalues -- 0.56767 0.57236 0.57694 0.58222 0.58429 Alpha virt. eigenvalues -- 0.58698 0.59026 0.59320 0.59961 0.60018 Alpha virt. eigenvalues -- 0.60213 0.60841 0.61442 0.62052 0.62469 Alpha virt. eigenvalues -- 0.63559 0.63889 0.65157 0.65488 0.65702 Alpha virt. eigenvalues -- 0.65928 0.66361 0.66971 0.67799 0.68826 Alpha virt. eigenvalues -- 0.70211 0.70466 0.70975 0.71998 0.72675 Alpha virt. eigenvalues -- 0.73299 0.73993 0.74511 0.75422 0.76890 Alpha virt. eigenvalues -- 0.77071 0.77857 0.78293 0.78610 0.79035 Alpha virt. eigenvalues -- 0.79514 0.79817 0.80177 0.80757 0.81658 Alpha virt. eigenvalues -- 0.82183 0.82411 0.82658 0.82936 0.83942 Alpha virt. eigenvalues -- 0.84198 0.84468 0.85090 0.85589 0.86366 Alpha virt. eigenvalues -- 0.87011 0.87281 0.88137 0.88480 0.88637 Alpha virt. eigenvalues -- 0.89347 0.89748 0.90364 0.91057 0.91987 Alpha virt. eigenvalues -- 0.92563 0.92808 0.93786 0.94369 0.94852 Alpha virt. eigenvalues -- 0.95998 0.96489 0.96705 0.98256 0.99136 Alpha virt. eigenvalues -- 1.00321 1.00948 1.01870 1.02182 1.02444 Alpha virt. eigenvalues -- 1.04415 1.05721 1.07023 1.08682 1.10287 Alpha virt. eigenvalues -- 1.10939 1.11092 1.11420 1.12142 1.13427 Alpha virt. eigenvalues -- 1.13899 1.15518 1.16451 1.17546 1.18099 Alpha virt. eigenvalues -- 1.18963 1.20097 1.20759 1.21120 1.22234 Alpha virt. eigenvalues -- 1.22772 1.23752 1.25068 1.26846 1.27025 Alpha virt. eigenvalues -- 1.28296 1.29372 1.29625 1.30785 1.30917 Alpha virt. eigenvalues -- 1.32711 1.33307 1.34640 1.35065 1.35936 Alpha virt. eigenvalues -- 1.36596 1.36781 1.37156 1.37689 1.37806 Alpha virt. eigenvalues -- 1.38406 1.39180 1.40583 1.41066 1.42442 Alpha virt. eigenvalues -- 1.43200 1.43459 1.44326 1.45936 1.47039 Alpha virt. eigenvalues -- 1.47326 1.48545 1.49660 1.50060 1.50668 Alpha virt. eigenvalues -- 1.51248 1.51875 1.52395 1.53941 1.54609 Alpha virt. eigenvalues -- 1.55984 1.57067 1.59856 1.60844 1.62836 Alpha virt. eigenvalues -- 1.63955 1.66436 1.67409 1.68230 1.69632 Alpha virt. eigenvalues -- 1.70161 1.73661 1.74920 1.75293 1.75976 Alpha virt. eigenvalues -- 1.76668 1.77186 1.78147 1.79085 1.80048 Alpha virt. eigenvalues -- 1.80130 1.80560 1.81728 1.82133 1.83227 Alpha virt. eigenvalues -- 1.83520 1.84501 1.85383 1.86176 1.87001 Alpha virt. eigenvalues -- 1.87495 1.88629 1.88840 1.90018 1.90943 Alpha virt. eigenvalues -- 1.91734 1.92177 1.92654 1.93246 1.93721 Alpha virt. eigenvalues -- 1.94325 1.94432 1.95102 1.95829 1.96334 Alpha virt. eigenvalues -- 1.96532 1.97071 1.97504 1.98442 1.99034 Alpha virt. eigenvalues -- 2.00658 2.00934 2.02380 2.03374 2.05092 Alpha virt. eigenvalues -- 2.05379 2.06333 2.06742 2.07549 2.08022 Alpha virt. eigenvalues -- 2.09583 2.10126 2.10317 2.11317 2.11593 Alpha virt. eigenvalues -- 2.12028 2.13592 2.14498 2.15653 2.16187 Alpha virt. eigenvalues -- 2.17069 2.18213 2.21124 2.22570 2.22766 Alpha virt. eigenvalues -- 2.23237 2.24366 2.25314 2.26690 2.26778 Alpha virt. eigenvalues -- 2.27717 2.27970 2.28923 2.29717 2.30425 Alpha virt. eigenvalues -- 2.30933 2.32348 2.32547 2.33262 2.33659 Alpha virt. eigenvalues -- 2.35332 2.35534 2.36367 2.36890 2.37450 Alpha virt. eigenvalues -- 2.39287 2.39658 2.40297 2.40973 2.41468 Alpha virt. eigenvalues -- 2.41571 2.43618 2.44701 2.45106 2.45795 Alpha virt. eigenvalues -- 2.47723 2.48846 2.49293 2.50026 2.50404 Alpha virt. eigenvalues -- 2.51065 2.51819 2.52368 2.53467 2.54247 Alpha virt. eigenvalues -- 2.56244 2.56995 2.57506 2.57822 2.58814 Alpha virt. eigenvalues -- 2.59117 2.60051 2.61678 2.62507 2.63222 Alpha virt. eigenvalues -- 2.63626 2.64555 2.65453 2.65912 2.65961 Alpha virt. eigenvalues -- 2.66696 2.68966 2.69425 2.70445 2.70997 Alpha virt. eigenvalues -- 2.72377 2.73567 2.75083 2.75668 2.76003 Alpha virt. eigenvalues -- 2.77990 2.78299 2.80188 2.81705 2.82375 Alpha virt. eigenvalues -- 2.83434 2.83575 2.85082 2.87142 2.88392 Alpha virt. eigenvalues -- 2.90016 2.91402 2.92119 2.93621 2.95049 Alpha virt. eigenvalues -- 2.96505 2.97432 3.02646 3.04531 3.05495 Alpha virt. eigenvalues -- 3.06243 3.07464 3.08675 3.09427 3.13607 Alpha virt. eigenvalues -- 3.14941 3.17984 3.18444 3.19743 3.21965 Alpha virt. eigenvalues -- 3.23877 3.25676 3.26801 3.29929 3.33914 Alpha virt. eigenvalues -- 3.36413 3.37108 3.39125 3.40295 3.46487 Alpha virt. eigenvalues -- 3.47831 3.48538 3.49060 3.50225 3.52099 Alpha virt. eigenvalues -- 3.53414 3.57972 3.59368 3.78411 3.79672 Alpha virt. eigenvalues -- 3.84235 3.96700 4.04254 4.06374 4.07525 Alpha virt. eigenvalues -- 4.10931 4.12228 4.13962 4.16189 4.16741 Alpha virt. eigenvalues -- 4.19201 4.23967 4.26878 4.28392 4.31735 Alpha virt. eigenvalues -- 4.34707 4.39385 4.41594 4.43323 4.44930 Alpha virt. eigenvalues -- 4.46842 4.48808 4.54521 4.64623 4.65694 Alpha virt. eigenvalues -- 4.69698 4.76447 4.88123 4.91677 5.32580 Alpha virt. eigenvalues -- 5.76419 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.277204 -0.000067 0.000000 -0.000453 -0.000012 -0.000004 2 F -0.000067 9.099573 0.000000 0.000018 -0.000029 -0.000001 3 F 0.000000 0.000000 9.090799 0.000000 -0.000000 -0.000000 4 O -0.000453 0.000018 0.000000 8.241389 -0.003939 0.003046 5 N -0.000012 -0.000029 -0.000000 -0.003939 6.731442 0.289401 6 N -0.000004 -0.000001 -0.000000 0.003046 0.289401 6.795847 7 N -0.000000 -0.000000 0.000000 -0.000107 -0.076509 -0.068205 8 N -0.081569 -0.000000 0.000000 -0.018626 -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 -0.118813 0.468163 11 C 0.000000 0.000030 -0.000002 0.001200 0.378500 -0.106609 12 C 0.001496 -0.006639 0.000000 -0.059577 0.242187 -0.054966 13 C 0.001234 0.001680 -0.000033 0.230653 -0.055010 -0.002802 14 C -0.057513 -0.007698 0.000000 -0.047377 0.004171 -0.000012 15 C 0.001021 -0.000111 -0.000000 -0.006446 -0.000103 0.000000 16 C 0.311658 0.000277 -0.000000 -0.010686 0.000047 -0.000048 17 C 0.313459 -0.000000 0.000000 -0.000047 0.000001 0.000002 18 C -0.083874 0.000000 0.000000 0.000534 -0.000001 -0.000001 19 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 20 C 0.003307 -0.000000 -0.000000 0.000106 0.000000 -0.000006 21 C 0.000242 -0.000000 0.000000 0.000000 0.000000 -0.000000 22 C 0.000002 -0.000000 0.000000 -0.000000 -0.000000 0.000000 23 C -0.000001 0.000000 0.000000 0.000000 0.000000 -0.000000 24 C 0.000017 -0.000000 0.000000 -0.000001 0.000000 0.000000 25 C 0.000045 -0.000000 -0.000000 -0.000143 0.000000 0.000005 26 C -0.000234 -0.060678 0.003592 -0.051051 -0.005008 0.000076 27 C 0.000004 0.002905 -0.038140 -0.009000 0.000678 0.000044 28 C 0.000000 -0.000062 0.286251 0.000760 -0.000013 0.000002 29 C 0.000000 0.002934 -0.043154 -0.000007 0.000019 0.000000 30 C -0.000001 -0.042500 0.003325 -0.000063 0.000000 0.000001 31 C -0.000025 0.279640 0.000109 0.003081 -0.001185 -0.000014 32 H 0.000000 -0.000000 -0.000000 0.000005 0.005438 -0.047989 33 H -0.000000 -0.000140 -0.000001 0.000042 -0.042183 0.003124 34 H 0.001019 0.000002 0.000000 0.283529 -0.000800 0.003333 35 H -0.001935 0.016394 -0.000000 0.003391 0.000001 -0.000002 36 H -0.027822 0.000000 0.000000 0.000000 0.000000 0.000000 37 H -0.000057 -0.000000 0.000000 0.000000 0.000000 -0.000000 38 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 40 H 0.000035 -0.000000 0.000000 0.000170 0.000000 -0.000007 41 H 0.000001 -0.000014 -0.000756 0.016001 -0.000077 0.000016 42 H -0.000000 -0.000018 -0.000931 0.000000 0.000000 0.000000 43 H 0.000000 0.000052 -0.000017 0.000000 0.000000 0.000000 44 H 0.000126 0.014573 -0.000000 0.003220 -0.032244 0.002899 45 H -0.001115 0.000122 -0.000000 -0.002060 -0.033839 0.005226 46 H 0.000118 -0.000005 0.000000 0.012341 -0.000002 -0.000001 47 H 0.002317 -0.000002 0.000000 0.000182 0.000001 0.000000 48 H -0.000236 0.000067 -0.000000 0.000046 -0.000000 -0.000000 7 8 9 10 11 12 1 S -0.000000 -0.081569 -0.000000 -0.000000 0.000000 0.001496 2 F -0.000000 -0.000000 0.000000 0.000000 0.000030 -0.006639 3 F 0.000000 0.000000 0.000000 -0.000000 -0.000002 0.000000 4 O -0.000107 -0.018626 -0.000000 0.000516 0.001200 -0.059577 5 N -0.076509 -0.000028 -0.000000 -0.118813 0.378500 0.242187 6 N -0.068205 -0.000042 -0.000000 0.468163 -0.106609 -0.054966 7 N 6.772999 0.000000 0.000000 0.453091 0.505522 0.006153 8 N 0.000000 6.971147 -0.000000 0.000001 -0.000005 -0.005898 9 N 0.000000 -0.000000 6.745067 -0.000000 -0.000000 0.000000 10 C 0.453091 0.000001 -0.000000 4.724514 -0.127084 0.008884 11 C 0.505522 -0.000005 -0.000000 -0.127084 4.713023 -0.038880 12 C 0.006153 -0.005898 0.000000 0.008884 -0.038880 5.092281 13 C 0.000035 -0.002831 0.000000 0.000354 -0.004918 0.333939 14 C -0.000001 -0.062039 0.000000 0.000006 0.000167 -0.071890 15 C 0.000000 -0.005084 -0.000000 -0.000000 -0.000001 0.005325 16 C -0.000000 0.403001 0.000000 0.000002 -0.000012 -0.007726 17 C 0.000000 -0.103021 -0.000000 0.000000 0.000000 -0.000095 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H 0.000003 0.000715 0.000172 0.004718 -0.003084 -0.003296 36 H 0.000000 0.000000 -0.000002 -0.000000 0.000000 -0.000000 37 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 38 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.000000 -0.000000 -0.000002 0.000089 0.000000 -0.000000 41 H 0.000010 -0.000027 -0.000018 0.000040 0.000002 -0.000012 42 H -0.004843 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.509819 0.000003 -0.000000 0.000000 -0.000000 -0.000001 44 H 0.000003 0.517335 -0.019707 -0.000013 -0.000001 -0.000006 45 H -0.000000 -0.019707 0.511914 -0.000008 -0.000003 -0.000003 46 H 0.000000 -0.000013 -0.000008 0.542469 -0.026355 -0.025436 47 H -0.000000 -0.000001 -0.000003 -0.026355 0.545987 -0.025483 48 H -0.000001 -0.000006 -0.000003 -0.025436 -0.025483 0.543407 Mulliken charges: 1 1 S 0.341611 2 F -0.300303 3 F -0.301043 4 O -0.590648 5 N -0.282093 6 N -0.290475 7 N -0.521697 8 N -0.529978 9 N -0.538421 10 C 0.180603 11 C 0.274867 12 C -0.120756 13 C 0.240644 14 C -0.169221 15 C -0.378143 16 C 0.060214 17 C -0.395539 18 C 0.268679 19 C 0.283135 20 C 0.060242 21 C -0.155066 22 C -0.116347 23 C 0.040152 24 C -0.113031 25 C -0.144815 26 C -0.048881 27 C -0.184805 28 C 0.355393 29 C -0.187982 30 C -0.181161 31 C 0.330625 32 H 0.161789 33 H 0.186862 34 H 0.352886 35 H 0.171566 36 H 0.208877 37 H 0.163813 38 H 0.175341 39 H 0.174475 40 H 0.169147 41 H 0.177346 42 H 0.172406 43 H 0.175749 44 H 0.183799 45 H 0.183869 46 H 0.153596 47 H 0.150899 48 H 0.151823 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.341611 2 F -0.300303 3 F -0.301043 4 O -0.237763 5 N -0.282093 6 N -0.290475 7 N -0.521697 8 N -0.529978 9 N -0.538421 10 C 0.342392 11 C 0.461730 12 C 0.246912 13 C 0.240644 14 C 0.002345 15 C 0.078174 16 C 0.060214 17 C -0.186663 18 C 0.268679 19 C 0.283135 20 C 0.060242 21 C 0.008747 22 C 0.058993 23 C 0.040152 24 C 0.061444 25 C 0.024332 26 C -0.048881 27 C -0.007459 28 C 0.355393 29 C -0.015576 30 C -0.005412 31 C 0.330625 Electronic spatial extent (au): = 99688.0922 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.2278 Y= 0.9790 Z= -3.1369 Tot= 11.6988 Quadrupole moment (field-independent basis, Debye-Ang): XX= -199.3735 YY= -185.8569 ZZ= -228.8400 XY= -92.0101 XZ= -85.4388 YZ= -6.4788 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.3166 YY= 18.8332 ZZ= -24.1499 XY= -92.0101 XZ= -85.4388 YZ= -6.4788 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -297.4868 YYY= -4903.2447 ZZZ= -3825.3214 XYY= -949.5740 XXY= -1664.2080 XXZ= -1202.8633 XZZ= -950.0670 YZZ= -1535.3518 YYZ= -1170.9984 XYZ= -538.7881 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4159.8804 YYYY= -89961.5861 ZZZZ= -57442.7091 XXXY= -2189.3523 XXXZ= -2803.0688 YYYX= -11014.2567 YYYZ= -26516.7359 ZZZX= -11847.3734 ZZZY= -23586.1254 XXYY= -15958.7118 XXZZ= -10767.5673 YYZZ= -21233.6540 XXYZ= -8409.5234 YYXZ= -4773.5019 ZZXY= -5192.8770 N-N= 3.136216147762D+03 E-N=-1.047257042190D+04 KE= 1.781321560015D+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 0.001063545 -0.000654193 0.000610576 2 9 0.001640647 -0.000476328 -0.000735911 3 9 0.003150690 -0.000834171 -0.001577674 4 8 0.003500126 0.000141146 0.000714723 5 7 0.001297621 0.001759585 -0.002170440 6 7 0.000750252 0.001515917 -0.001402622 7 7 0.002814486 0.000022663 0.001182324 8 7 0.002378085 0.000146968 -0.000686871 9 7 0.001227933 -0.000618639 0.001002917 10 6 0.002902078 0.000002466 0.001832983 11 6 -0.005550643 -0.002485881 -0.000078134 12 6 -0.002899808 -0.000851341 -0.000143696 13 6 -0.002265057 0.000626992 -0.000998496 14 6 -0.000031221 0.000528089 0.000091222 15 6 0.000251770 0.000207795 -0.000158024 16 6 -0.001955266 0.000508563 0.000426400 17 6 -0.000234487 0.000017181 -0.000217145 18 6 -0.000467262 0.000314050 -0.000124902 19 6 -0.001869389 0.001021253 -0.001705955 20 6 -0.000484949 0.000059105 -0.000358087 21 6 -0.000820477 0.000597679 0.000994787 22 6 -0.000169820 -0.000028724 0.001590180 23 6 -0.000188581 0.000093759 -0.000074873 24 6 0.001685648 -0.000625249 -0.000870747 25 6 0.000598429 -0.000108288 -0.000350545 26 6 -0.000164994 0.000209100 0.000587250 27 6 0.000666644 0.000225696 -0.000383171 28 6 -0.003759458 0.000931764 0.002045382 29 6 0.000520017 -0.000106787 -0.000366964 30 6 -0.000180658 0.000036243 -0.000019874 31 6 -0.001302782 0.000407038 0.000518820 32 1 0.000404917 0.000019043 0.000264731 33 1 -0.000299262 -0.000013144 0.000428719 34 1 -0.001821666 -0.001681623 0.000755467 35 1 0.000377430 -0.000399294 0.000180811 36 1 -0.000403890 0.000209762 0.000076610 37 1 0.000230082 -0.000390139 0.000192745 38 1 -0.000592338 0.000244078 -0.000139649 39 1 -0.000154853 0.000017344 -0.000492144 40 1 0.000369556 -0.000313084 0.000067109 41 1 -0.000007053 -0.000261736 -0.000444889 42 1 -0.000391557 0.000163131 -0.000074336 43 1 0.000245913 -0.000000096 -0.000209548 44 1 0.000507788 -0.000286700 0.000568633 45 1 -0.000494632 0.000205257 -0.000395119 46 1 -0.000029759 -0.000444371 0.000077921 47 1 0.000210336 0.000390427 0.000056557 48 1 -0.000254129 -0.000042306 -0.000087049 ------------------------------------------------------------------- Cartesian Forces: Max 0.005550643 RMS 0.001131565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004742219 RMS 0.000733898 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=-8.69864066D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05846829 RMS(Int)= 0.00065345 Iteration 2 RMS(Cart)= 0.00114084 RMS(Int)= 0.00001027 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00001027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28634 -0.00058 0.00000 -0.00186 -0.00186 3.28449 R2 3.24382 -0.00091 0.00000 -0.00284 -0.00284 3.24097 R3 2.56616 -0.00184 0.00000 -0.00345 -0.00345 2.56271 R4 2.53480 0.00360 0.00000 0.00632 0.00632 2.54112 R5 2.64697 0.00250 0.00000 0.00548 0.00548 2.65245 R6 1.84223 0.00161 0.00000 0.00307 0.00307 1.84531 R7 2.54866 0.00173 0.00000 0.00279 0.00279 2.55144 R8 2.54755 -0.00293 0.00000 -0.00552 -0.00553 2.54203 R9 2.71774 0.00243 0.00000 0.00610 0.00610 2.72383 R10 2.49635 0.00035 0.00000 0.00063 0.00063 2.49698 R11 2.56604 0.00023 0.00000 0.00079 0.00079 2.56683 R12 2.49023 0.00474 0.00000 0.00772 0.00772 2.49795 R13 2.46123 0.00089 0.00000 0.00140 0.00141 2.46264 R14 2.59958 0.00046 0.00000 0.00100 0.00100 2.60059 R15 2.19699 0.00170 0.00000 0.00135 0.00135 2.19834 R16 2.04303 0.00048 0.00000 0.00135 0.00135 2.04438 R17 2.04273 -0.00016 0.00000 -0.00045 -0.00045 2.04227 R18 2.93835 -0.00004 0.00000 -0.00016 -0.00016 2.93819 R19 2.06259 -0.00071 0.00000 -0.00203 -0.00203 2.06055 R20 2.06294 -0.00036 0.00000 -0.00103 -0.00103 2.06191 R21 2.95482 -0.00101 0.00000 -0.00380 -0.00380 2.95102 R22 2.87260 0.00075 0.00000 0.00247 0.00247 2.87507 R23 2.89666 -0.00003 0.00000 -0.00011 -0.00011 2.89655 R24 2.83740 -0.00021 0.00000 -0.00066 -0.00066 2.83674 R25 2.06714 -0.00056 0.00000 -0.00164 -0.00164 2.06550 R26 2.06362 0.00023 0.00000 0.00066 0.00066 2.06428 R27 2.06616 -0.00038 0.00000 -0.00111 -0.00111 2.06506 R28 2.06578 0.00006 0.00000 0.00018 0.00018 2.06596 R29 2.59151 0.00027 0.00000 0.00051 0.00050 2.59201 R30 2.04241 0.00023 0.00000 0.00064 0.00064 2.04305 R31 2.77206 -0.00018 0.00000 -0.00049 -0.00049 2.77157 R32 2.70247 -0.00103 0.00000 -0.00250 -0.00250 2.69997 R33 2.64938 0.00119 0.00000 0.00262 0.00262 2.65199 R34 2.64890 0.00137 0.00000 0.00300 0.00300 2.65190 R35 2.61866 -0.00017 0.00000 -0.00035 -0.00035 2.61830 R36 2.05211 -0.00027 0.00000 -0.00077 -0.00077 2.05134 R37 2.64961 0.00117 0.00000 0.00258 0.00258 2.65220 R38 2.05093 -0.00006 0.00000 -0.00016 -0.00016 2.05078 R39 2.64792 0.00096 0.00000 0.00211 0.00211 2.65003 R40 2.62030 -0.00032 0.00000 -0.00068 -0.00068 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 0.00071 0.00000 0.00155 0.00155 2.63665 R44 2.63868 0.00015 0.00000 0.00037 0.00037 2.63905 R45 2.62289 -0.00010 0.00000 -0.00023 -0.00023 2.62266 R46 2.04656 -0.00004 0.00000 -0.00012 -0.00012 2.04644 R47 2.62372 -0.00012 0.00000 -0.00029 -0.00029 2.62343 R48 2.63003 -0.00017 0.00000 -0.00039 -0.00040 2.62964 R49 2.04972 0.00007 0.00000 0.00020 0.00020 2.04993 R50 2.61955 0.00032 0.00000 0.00067 0.00067 2.62022 R51 2.05045 -0.00010 0.00000 -0.00028 -0.00028 2.05017 A1 1.56259 0.00029 0.00000 0.00066 0.00066 1.56326 A2 1.86042 -0.00168 0.00000 -0.01047 -0.01047 1.84995 A3 1.91552 -0.00058 0.00000 -0.00314 -0.00314 1.91238 A4 2.10058 0.00181 0.00000 0.00782 0.00782 2.10841 A5 2.26117 -0.00122 0.00000 -0.00435 -0.00435 2.25682 A6 1.78255 0.00242 0.00000 0.00902 0.00902 1.79157 A7 1.78328 0.00094 0.00000 0.00561 0.00560 1.78888 A8 1.96359 -0.00110 0.00000 -0.00384 -0.00383 1.95975 A9 2.01515 -0.00246 0.00000 -0.01015 -0.01014 2.00501 A10 2.11981 0.00122 0.00000 0.00499 0.00498 2.12479 A11 2.14820 0.00125 0.00000 0.00516 0.00516 2.15336 A12 1.92817 -0.00030 0.00000 -0.00128 -0.00129 1.92688 A13 2.14363 -0.00021 0.00000 -0.00164 -0.00164 2.14198 A14 2.21139 0.00052 0.00000 0.00291 0.00291 2.21429 A15 1.94110 -0.00082 0.00000 -0.00322 -0.00322 1.93788 A16 1.91278 -0.00018 0.00000 -0.00386 -0.00386 1.90892 A17 1.85838 0.00076 0.00000 0.00727 0.00727 1.86565 A18 1.93055 0.00062 0.00000 0.00257 0.00256 1.93311 A19 1.91935 -0.00001 0.00000 0.00080 0.00080 1.92015 A20 1.89994 -0.00037 0.00000 -0.00348 -0.00347 1.89647 A21 1.92148 0.00014 0.00000 -0.00291 -0.00298 1.91850 A22 1.92890 -0.00080 0.00000 -0.00899 -0.00904 1.91986 A23 1.86861 0.00049 0.00000 0.00789 0.00791 1.87652 A24 1.91484 -0.00031 0.00000 -0.00510 -0.00514 1.90970 A25 1.89900 -0.00023 0.00000 0.00194 0.00195 1.90095 A26 1.93038 0.00074 0.00000 0.00762 0.00764 1.93802 A27 1.93621 0.00058 0.00000 0.00123 0.00120 1.93741 A28 1.91501 -0.00159 0.00000 -0.01255 -0.01255 1.90246 A29 1.89021 0.00050 0.00000 0.00611 0.00612 1.89633 A30 1.91551 0.00063 0.00000 0.00094 0.00092 1.91642 A31 1.91164 -0.00050 0.00000 0.00060 0.00058 1.91222 A32 1.89462 0.00038 0.00000 0.00382 0.00384 1.89845 A33 1.91638 0.00046 0.00000 0.00371 0.00370 1.92008 A34 1.93361 -0.00050 0.00000 -0.00441 -0.00441 1.92920 A35 1.92708 0.00012 0.00000 0.00118 0.00118 1.92826 A36 1.89999 -0.00008 0.00000 -0.00130 -0.00129 1.89870 A37 1.89182 -0.00001 0.00000 0.00249 0.00248 1.89429 A38 1.89416 0.00001 0.00000 -0.00162 -0.00162 1.89254 A39 1.98109 0.00043 0.00000 0.00189 0.00187 1.98296 A40 2.14705 0.00120 0.00000 0.00469 0.00466 2.15171 A41 2.15505 -0.00163 0.00000 -0.00660 -0.00663 2.14842 A42 1.92694 -0.00016 0.00000 -0.00097 -0.00097 1.92597 A43 2.11199 -0.00031 0.00000 -0.00187 -0.00187 2.11012 A44 2.24383 0.00047 0.00000 0.00298 0.00297 2.24681 A45 1.99046 0.00053 0.00000 0.00228 0.00227 1.99274 A46 2.08318 -0.00027 0.00000 -0.00115 -0.00115 2.08203 A47 2.20946 -0.00026 0.00000 -0.00109 -0.00109 2.20836 A48 2.11744 -0.00032 0.00000 -0.00132 -0.00132 2.11612 A49 2.08919 -0.00019 0.00000 -0.00081 -0.00081 2.08838 A50 2.07655 0.00050 0.00000 0.00213 0.00213 2.07868 A51 2.10785 -0.00033 0.00000 -0.00129 -0.00130 2.10655 A52 2.09504 0.00052 0.00000 0.00290 0.00290 2.09794 A53 2.08006 -0.00019 0.00000 -0.00153 -0.00153 2.07853 A54 2.09101 -0.00057 0.00000 -0.00238 -0.00238 2.08864 A55 2.10481 -0.00038 0.00000 -0.00294 -0.00294 2.10187 A56 2.08731 0.00095 0.00000 0.00533 0.00533 2.09264 A57 2.09369 -0.00041 0.00000 -0.00172 -0.00172 2.09196 A58 2.09723 -0.00082 0.00000 -0.00334 -0.00334 2.09389 A59 2.09226 0.00123 0.00000 0.00506 0.00507 2.09733 A60 2.09213 -0.00088 0.00000 -0.00386 -0.00386 2.08828 A61 2.08765 0.00096 0.00000 0.00516 0.00516 2.09280 A62 2.10341 -0.00008 0.00000 -0.00130 -0.00130 2.10210 A63 2.10649 0.00005 0.00000 0.00035 0.00035 2.10684 A64 2.07896 0.00046 0.00000 0.00284 0.00284 2.08180 A65 2.09772 -0.00051 0.00000 -0.00320 -0.00320 2.09451 A66 2.09785 0.00077 0.00000 0.00305 0.00305 2.10090 A67 2.13706 -0.00012 0.00000 -0.00051 -0.00052 2.13655 A68 2.04738 -0.00065 0.00000 -0.00239 -0.00239 2.04499 A69 2.09471 0.00004 0.00000 0.00026 0.00026 2.09496 A70 2.08446 0.00034 0.00000 0.00214 0.00213 2.08659 A71 2.10392 -0.00038 0.00000 -0.00230 -0.00231 2.10161 A72 2.07437 -0.00062 0.00000 -0.00242 -0.00242 2.07195 A73 2.07677 0.00013 0.00000 0.00057 0.00057 2.07734 A74 2.13204 0.00048 0.00000 0.00185 0.00185 2.13389 A75 2.06618 -0.00035 0.00000 -0.00170 -0.00170 2.06448 A76 2.09500 0.00060 0.00000 0.00354 0.00354 2.09853 A77 2.12201 -0.00026 0.00000 -0.00183 -0.00183 2.12018 A78 2.08173 0.00008 0.00000 0.00034 0.00034 2.08207 A79 2.12207 -0.00035 0.00000 -0.00210 -0.00210 2.11996 A80 2.07939 0.00027 0.00000 0.00176 0.00177 2.08116 A81 2.08528 -0.00047 0.00000 -0.00191 -0.00192 2.08336 A82 2.05352 0.00008 0.00000 0.00025 0.00025 2.05377 A83 2.14433 0.00039 0.00000 0.00164 0.00165 2.14598 A84 3.13973 0.00012 0.00000 0.00659 0.00659 3.14632 A85 3.14472 -0.00015 0.00000 -0.00829 -0.00829 3.13643 D1 -0.00078 -0.00003 0.00000 -0.00308 -0.00309 -0.00387 D2 -3.14071 0.00015 0.00000 0.00969 0.00974 -3.13097 D3 0.00840 0.00002 0.00000 0.00181 0.00181 0.01021 D4 -3.10463 -0.00009 0.00000 -0.00292 -0.00291 -3.10754 D5 1.18929 0.00076 0.00000 0.05376 0.05378 1.24307 D6 -0.92880 0.00159 0.00000 0.06798 0.06796 -0.86084 D7 -3.03232 0.00085 0.00000 0.05906 0.05907 -2.97325 D8 0.01233 -0.00003 0.00000 -0.00227 -0.00228 0.01005 D9 3.04806 -0.00009 0.00000 0.00037 0.00037 3.04843 D10 -0.01516 0.00012 0.00000 0.00422 0.00421 -0.01095 D11 3.12939 0.00025 0.00000 0.00860 0.00858 3.13797 D12 -3.03822 -0.00006 0.00000 0.00029 0.00029 -3.03793 D13 0.10634 0.00007 0.00000 0.00466 0.00466 0.11100 D14 -1.58724 0.00017 0.00000 0.00839 0.00840 -1.57885 D15 2.55583 0.00006 0.00000 0.00996 0.00996 2.56579 D16 0.50357 0.00017 0.00000 0.01203 0.01204 0.51560 D17 1.42501 0.00021 0.00000 0.01195 0.01195 1.43696 D18 -0.71510 0.00009 0.00000 0.01352 0.01351 -0.70159 D19 -2.76737 0.00021 0.00000 0.01559 0.01559 -2.75178 D20 -0.00606 -0.00002 0.00000 -0.00020 -0.00020 -0.00625 D21 3.12778 0.00001 0.00000 0.00007 0.00007 3.12785 D22 -0.00260 0.00009 0.00000 0.00259 0.00259 -0.00001 D23 -3.13629 0.00006 0.00000 0.00232 0.00232 -3.13398 D24 0.01047 -0.00010 0.00000 -0.00391 -0.00392 0.00655 D25 -3.13423 -0.00025 0.00000 -0.00850 -0.00852 3.14043 D26 -0.00714 0.00003 0.00000 0.00347 0.00347 -0.00368 D27 3.13277 -0.00014 0.00000 -0.00936 -0.00932 3.12345 D28 0.01400 -0.00001 0.00000 -0.00204 -0.00203 0.01197 D29 -3.14046 0.00003 0.00000 0.00071 0.00072 -3.13974 D30 0.88130 0.00099 0.00000 0.06812 0.06813 0.94943 D31 3.00776 -0.00012 0.00000 0.05170 0.05170 3.05946 D32 -1.16145 0.00045 0.00000 0.05913 0.05913 -1.10232 D33 3.01113 0.00063 0.00000 0.06278 0.06277 3.07390 D34 -1.14560 -0.00048 0.00000 0.04635 0.04635 -1.09925 D35 0.96838 0.00009 0.00000 0.05378 0.05377 1.02216 D36 -1.17290 0.00056 0.00000 0.06061 0.06061 -1.11229 D37 0.95356 -0.00055 0.00000 0.04418 0.04418 0.99774 D38 3.06754 0.00002 0.00000 0.05161 0.05161 3.11915 D39 -1.02053 -0.00046 0.00000 -0.02380 -0.02378 -1.04431 D40 1.09888 -0.00035 0.00000 -0.03020 -0.03016 1.06872 D41 -3.11900 -0.00051 0.00000 -0.02916 -0.02914 3.13504 D42 3.14064 0.00010 0.00000 -0.01094 -0.01097 3.12967 D43 -1.02313 0.00020 0.00000 -0.01734 -0.01735 -1.04048 D44 1.04217 0.00004 0.00000 -0.01631 -0.01633 1.02583 D45 1.04568 0.00012 0.00000 -0.01489 -0.01490 1.03078 D46 -3.11809 0.00022 0.00000 -0.02129 -0.02128 -3.13937 D47 -1.05279 0.00006 0.00000 -0.02025 -0.02027 -1.07306 D48 -0.04909 -0.00003 0.00000 0.02285 0.02287 -0.02622 D49 3.13921 -0.00008 0.00000 0.01888 0.01890 -3.12507 D50 2.02708 0.00029 0.00000 0.02485 0.02485 2.05193 D51 -1.06780 0.00024 0.00000 0.02088 0.02087 -1.04692 D52 -2.15167 0.00021 0.00000 0.02450 0.02449 -2.12719 D53 1.03663 0.00016 0.00000 0.02053 0.02052 1.05715 D54 0.99809 -0.00044 0.00000 0.00050 0.00050 0.99859 D55 3.09734 -0.00056 0.00000 -0.00152 -0.00153 3.09581 D56 -1.08689 -0.00079 0.00000 -0.00565 -0.00566 -1.09255 D57 -1.12103 0.00076 0.00000 0.01482 0.01483 -1.10620 D58 0.97821 0.00064 0.00000 0.01280 0.01280 0.99101 D59 3.07717 0.00041 0.00000 0.00867 0.00867 3.08584 D60 3.08377 0.00022 0.00000 0.00922 0.00922 3.09299 D61 -1.10017 0.00010 0.00000 0.00720 0.00720 -1.09297 D62 0.99879 -0.00013 0.00000 0.00307 0.00307 1.00185 D63 2.33916 0.00010 0.00000 0.02674 0.02673 2.36589 D64 -0.80060 0.00029 0.00000 0.04076 0.04075 -0.75985 D65 -1.81223 0.00020 0.00000 0.02072 0.02074 -1.79149 D66 1.33120 0.00039 0.00000 0.03475 0.03476 1.36595 D67 0.27659 0.00019 0.00000 0.02431 0.02432 0.30091 D68 -2.86317 0.00038 0.00000 0.03834 0.03834 -2.82483 D69 -0.01428 -0.00002 0.00000 -0.00034 -0.00034 -0.01463 D70 3.14128 -0.00006 0.00000 -0.00333 -0.00333 3.13795 D71 3.09600 0.00009 0.00000 0.00473 0.00474 3.10074 D72 -0.03162 0.00004 0.00000 0.00175 0.00175 -0.02987 D73 2.84878 0.00001 0.00000 0.00124 0.00124 2.85002 D74 -0.29227 0.00004 0.00000 0.00325 0.00325 -0.28902 D75 -0.30745 0.00006 0.00000 0.00440 0.00439 -0.30306 D76 2.83468 0.00009 0.00000 0.00640 0.00640 2.84108 D77 3.12862 0.00006 0.00000 0.00309 0.00309 3.13171 D78 -0.03686 0.00014 0.00000 0.00684 0.00684 -0.03002 D79 -0.01351 0.00003 0.00000 0.00109 0.00109 -0.01242 D80 3.10419 0.00011 0.00000 0.00485 0.00485 3.10904 D81 -3.13201 -0.00007 0.00000 -0.00330 -0.00330 -3.13530 D82 0.00313 -0.00010 0.00000 -0.00484 -0.00484 -0.00172 D83 0.01012 -0.00003 0.00000 -0.00134 -0.00133 0.00878 D84 -3.13794 -0.00007 0.00000 -0.00288 -0.00288 -3.14082 D85 0.00699 0.00001 0.00000 0.00038 0.00038 0.00737 D86 3.13735 0.00004 0.00000 0.00151 0.00150 3.13886 D87 -3.11091 -0.00008 0.00000 -0.00340 -0.00340 -3.11431 D88 0.01945 -0.00005 0.00000 -0.00228 -0.00227 0.01718 D89 3.14119 -0.00003 0.00000 -0.00151 -0.00151 3.13968 D90 0.00305 -0.00004 0.00000 -0.00164 -0.00164 0.00142 D91 0.01072 -0.00005 0.00000 -0.00257 -0.00258 0.00814 D92 -3.12742 -0.00006 0.00000 -0.00270 -0.00270 -3.13013 D93 3.13866 0.00003 0.00000 0.00127 0.00127 3.13993 D94 -0.00083 0.00007 0.00000 0.00303 0.00304 0.00220 D95 -0.00639 0.00003 0.00000 0.00140 0.00140 -0.00500 D96 3.13730 0.00007 0.00000 0.00316 0.00317 3.14047 D97 -0.00027 0.00000 0.00000 0.00009 0.00009 -0.00018 D98 -3.13534 0.00004 0.00000 0.00163 0.00163 -3.13370 D99 3.13920 -0.00004 0.00000 -0.00168 -0.00167 3.13753 D100 0.00414 -0.00000 0.00000 -0.00014 -0.00014 0.00400 D101 -3.09797 -0.00006 0.00000 -0.00367 -0.00367 -3.10165 D102 0.02883 0.00011 0.00000 0.00420 0.00420 0.03304 D103 -0.00074 -0.00001 0.00000 0.00014 0.00014 -0.00061 D104 3.12606 0.00017 0.00000 0.00800 0.00801 3.13407 D105 -0.03498 0.00012 0.00000 0.00552 0.00552 -0.02946 D106 3.09508 0.00008 0.00000 0.00371 0.00371 3.09879 D107 -3.13114 0.00004 0.00000 0.00153 0.00153 -3.12960 D108 -0.00107 0.00000 0.00000 -0.00028 -0.00028 -0.00135 D109 3.14142 -0.00003 0.00000 -0.00120 -0.00120 3.14023 D110 0.00224 0.00000 0.00000 -0.00006 -0.00006 0.00218 D111 0.01478 -0.00021 0.00000 -0.00919 -0.00918 0.00560 D112 -3.12440 -0.00018 0.00000 -0.00805 -0.00804 -3.13244 D113 -3.14104 0.00003 0.00000 0.00125 0.00126 -3.13978 D114 -0.00148 0.00005 0.00000 0.00200 0.00201 0.00053 D115 -0.00185 0.00000 0.00000 0.00011 0.00011 -0.00174 D116 3.13771 0.00002 0.00000 0.00086 0.00086 3.13856 D117 0.00003 -0.00001 0.00000 -0.00024 -0.00024 -0.00021 D118 3.14154 -0.00002 0.00000 -0.00087 -0.00087 3.14067 D119 -3.13950 -0.00002 0.00000 -0.00101 -0.00100 -3.14050 D120 0.00201 -0.00004 0.00000 -0.00164 -0.00164 0.00038 D121 3.13170 -0.00003 0.00000 -0.00146 -0.00146 3.13024 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 -3.13912 Item Value Threshold Converged? Maximum Force 0.004742 0.000002 NO RMS Force 0.000734 0.000001 NO Maximum Displacement 0.235048 0.000006 NO RMS Displacement 0.058487 0.000004 NO Predicted change in Energy=-4.592710D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.026778 7.923472 6.684063 2 9 0 -1.994156 10.848524 2.838717 3 9 0 2.463039 9.461843 0.067826 4 8 0 1.000660 8.349316 4.505026 5 7 0 1.071780 11.106021 5.125025 6 7 0 2.075230 10.808943 5.978126 7 7 0 2.740273 12.377211 4.495111 8 7 0 -0.542765 7.364990 6.456807 9 7 0 3.879345 4.391333 11.893813 10 6 0 3.050521 11.598292 5.563770 11 6 0 1.488261 12.034581 4.245345 12 6 0 -0.167262 10.370297 5.158046 13 6 0 -0.114692 9.145588 4.201592 14 6 0 -1.425068 8.310179 4.355337 15 6 0 -1.418946 7.100332 3.414232 16 6 0 -1.545409 7.847094 5.778180 17 6 0 -2.216294 7.257288 8.040791 18 6 0 -0.896290 7.031352 7.744267 19 6 0 3.064134 4.839333 11.195232 20 6 0 0.118194 6.475251 8.645737 21 6 0 -0.081372 6.442583 10.034465 22 6 0 0.879712 5.903964 10.874672 23 6 0 2.069314 5.393554 10.332373 24 6 0 2.284941 5.430044 8.947196 25 6 0 1.314380 5.967464 8.116012 26 6 0 0.052111 9.642113 2.773181 27 6 0 1.189105 9.305919 2.037687 28 6 0 1.356497 9.801560 0.752211 29 6 0 0.423967 10.637349 0.152959 30 6 0 -0.714390 10.980822 0.875844 31 6 0 -0.879399 10.481957 2.158988 32 1 0 4.014933 11.616566 6.053613 33 1 0 0.852980 12.424711 3.462925 34 1 0 0.799769 7.918716 5.358118 35 1 0 -2.278263 8.951884 4.120910 36 1 0 -2.748328 7.050574 8.958973 37 1 0 -0.986715 6.857921 10.465979 38 1 0 0.721967 5.883229 11.948171 39 1 0 3.206925 5.035084 8.532409 40 1 0 1.471978 5.991930 7.043053 41 1 0 1.940005 8.662601 2.479299 42 1 0 0.589458 11.008118 -0.852964 43 1 0 -1.475762 11.631028 0.458043 44 1 0 -0.989581 11.034539 4.890576 45 1 0 -0.309670 10.035086 6.186581 46 1 0 -0.541595 6.479447 3.609245 47 1 0 -2.317471 6.495953 3.561022 48 1 0 -1.388628 7.427055 2.371374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.940538 0.000000 3 F 8.733800 5.428380 0.000000 4 O 4.598891 4.241644 4.802604 0.000000 5 N 5.418246 3.833207 5.496743 2.826461 0.000000 6 N 5.903792 5.139782 6.074267 3.061779 1.350166 7 N 7.608296 5.243600 5.308209 4.387515 2.190111 8 N 2.556143 5.228013 7.365509 2.675913 4.286690 9 N 9.344091 12.577285 12.944882 8.862654 9.939112 10 C 7.189778 5.782459 5.925786 3.984810 2.085724 11 C 6.575267 3.938599 5.002083 3.726442 1.345184 12 C 4.061097 2.990907 5.801216 2.423807 1.441390 13 C 4.017022 2.879202 4.881878 1.403614 2.470576 14 C 2.852715 3.011178 5.901394 2.430657 3.826670 15 C 3.735569 3.835496 5.643135 2.933306 5.017577 16 C 1.738077 4.224973 7.161230 2.890608 4.230472 17 C 1.715050 6.325179 9.503915 4.903362 5.841735 18 C 2.541434 6.311936 8.724685 3.978460 5.228447 19 C 8.183017 11.468567 12.064331 7.831780 8.949205 20 C 3.979492 7.570272 9.380756 4.629942 5.894809 21 C 4.700387 8.651581 10.720254 5.948204 6.868771 22 C 6.074560 9.863283 11.487094 6.823985 7.756076 23 C 6.758757 10.120443 11.048389 6.620916 7.793832 24 C 6.289142 9.218683 9.753478 5.468492 6.949638 25 C 4.972132 7.913343 8.848921 4.337149 5.950599 26 C 5.265765 2.376327 3.628225 2.360160 2.951935 27 C 6.424456 3.626903 2.351079 2.652991 3.575722 28 C 7.610991 4.083689 1.344703 4.039709 4.572110 29 C 7.869440 3.620112 2.355181 4.950570 5.035946 30 C 6.959161 2.346950 3.613343 4.799706 4.611032 31 C 5.624356 1.356129 4.072528 3.686010 3.604710 32 H 7.976346 6.858178 6.548347 4.707322 3.128112 33 H 6.759394 3.313636 4.785141 4.209112 2.132931 34 H 4.049767 4.768351 5.756292 0.976494 3.207372 35 H 2.861408 2.306941 6.258394 3.355886 4.107474 36 H 2.452489 7.242288 10.584190 5.964838 6.763064 37 H 4.427205 8.666890 11.260675 6.458087 7.128082 38 H 6.776910 10.724440 12.529182 7.845997 8.599723 39 H 7.114648 9.657404 9.581165 5.663175 7.281853 40 H 4.909025 7.299112 7.853426 3.495854 5.476579 41 H 6.549448 4.514982 2.593753 2.254791 3.704590 42 H 8.910610 4.508773 2.597909 5.995529 5.998214 43 H 7.410461 2.559034 4.513511 5.768913 5.342876 44 H 4.128620 2.292139 6.136194 3.364540 2.075882 45 H 3.476934 3.835018 6.742083 2.717796 2.045045 46 H 4.209019 4.668242 5.519435 2.584064 5.128914 47 H 3.506324 4.423927 6.622099 3.916132 5.931767 48 H 4.639962 3.505927 4.927680 3.333426 5.212580 6 7 8 9 10 6 N 0.000000 7 N 2.258557 0.000000 8 N 4.352453 6.304677 0.000000 9 N 8.912682 10.945891 7.613063 0.000000 10 C 1.321346 1.358308 5.624061 9.627910 0.000000 11 C 2.202102 1.321859 5.551641 11.074096 2.090275 12 C 2.427697 3.594572 3.295399 9.873885 3.467955 13 C 3.273925 4.322079 2.905128 9.885623 4.229641 14 C 4.596667 5.823259 2.467391 10.016126 5.683563 15 C 5.704087 6.805355 3.177263 10.359240 6.695393 16 C 4.682045 6.366733 1.303171 8.875315 5.936331 17 C 5.940203 7.959461 2.306795 7.759916 7.260805 18 C 5.120486 7.236009 1.376172 6.855299 6.417853 19 C 7.989516 10.090397 6.468488 1.163309 8.797561 20 C 5.452249 7.676987 2.453552 5.388782 6.659025 21 C 6.337974 8.594530 3.723353 4.832399 7.508476 22 C 7.033081 9.277036 4.865754 3.510627 8.083530 23 C 6.948808 9.126625 5.072428 2.592056 7.886768 24 C 6.147512 8.263868 4.235797 3.507648 7.076791 25 C 5.346903 7.498597 2.855701 4.830633 6.421398 26 C 3.965624 4.203810 4.371300 11.198408 4.539216 27 C 4.309450 4.228225 5.127885 11.337273 4.599250 28 C 5.370436 4.749538 6.487410 12.640040 5.408240 29 C 6.057118 5.219835 7.168082 13.740451 6.090900 30 C 5.817628 5.194583 6.652131 13.635227 6.044210 31 C 4.839687 4.706536 5.319780 12.430132 5.318178 32 H 2.102475 2.152271 6.245885 9.291410 1.081837 33 H 3.229681 2.151637 6.042534 12.032204 3.150509 34 H 3.219413 4.938473 1.821024 8.039995 4.318269 35 H 5.084370 6.087577 3.314604 10.914796 6.122194 36 H 6.802757 8.855725 3.350254 7.720810 8.113926 37 H 6.717657 8.944511 4.065424 5.639265 7.924775 38 H 7.857188 10.089274 5.826683 3.492528 8.879452 39 H 6.414245 8.391923 4.878192 3.487922 7.205066 40 H 4.970070 6.990880 2.507622 5.646875 6.009274 41 H 4.106928 4.301425 4.865029 10.518452 4.400623 42 H 6.993638 5.924722 8.245427 14.733822 6.897797 43 H 6.614883 5.884697 7.419887 14.555658 6.823251 44 H 3.259865 3.983839 4.014762 10.811288 4.134420 45 H 2.515960 4.201045 2.693839 9.053855 3.757977 46 H 5.586045 6.807278 2.982079 9.619719 6.551796 47 H 6.613629 7.812969 3.505763 10.595535 7.672040 48 H 6.036898 6.786908 4.172541 11.297964 6.877256 11 12 13 14 15 11 C 0.000000 12 C 2.518655 0.000000 13 C 3.304188 1.554825 0.000000 14 C 4.729773 2.543718 1.561611 0.000000 15 C 5.787005 3.911556 2.550311 1.532790 0.000000 16 C 5.393310 2.941157 2.493725 1.501137 2.482317 17 C 7.138044 4.711643 4.766745 3.913719 4.697388 18 C 6.554453 4.285858 4.198981 3.660581 4.362011 19 C 10.126989 8.802336 8.806803 8.887287 9.260351 20 C 7.221267 5.236111 5.189929 4.914891 5.488367 21 C 8.200495 6.262091 6.428822 6.127474 6.785958 22 C 9.050015 7.329672 7.485116 7.321448 7.897676 23 C 9.027335 7.519568 7.512264 7.512813 7.933582 24 C 8.146289 6.691567 6.487239 6.568448 6.864571 25 C 7.198765 5.507247 5.240745 5.209181 5.555286 26 C 3.154948 2.503189 1.521420 2.541520 3.005929 27 C 3.522619 3.565006 2.531418 3.632753 3.682583 28 C 4.147979 4.696454 3.806958 4.789973 4.699582 29 C 4.453380 5.046955 4.348210 5.147293 5.151962 30 C 4.161203 4.359970 3.845558 4.443452 4.690204 31 C 3.517007 3.084470 2.557908 3.136610 3.647210 32 H 3.135067 4.454884 5.156503 6.588622 7.542529 33 H 1.080724 2.852183 3.497809 4.786990 5.789044 34 H 4.318869 2.642996 1.918074 2.471581 3.061233 35 H 4.868800 2.746610 2.173722 1.093016 2.160108 36 H 8.062711 5.668290 5.827332 4.952887 5.702096 37 H 8.462838 6.417356 6.725801 6.296123 7.069140 38 H 9.887359 8.187204 8.447039 8.255360 8.882171 39 H 8.386041 7.157930 6.832668 7.044823 7.201365 40 H 6.658910 5.040879 4.531775 4.581591 4.770151 41 H 3.833177 3.812150 2.724215 3.868776 3.820646 42 H 5.277710 6.091935 5.432622 6.201901 6.124821 43 H 4.826172 5.039011 4.695112 5.120498 5.410128 44 H 2.748838 1.090397 2.192776 2.810386 4.223971 45 H 3.316465 1.091115 2.183897 2.751885 4.186788 46 H 5.948484 4.204477 2.764313 2.165354 1.092370 47 H 6.754872 4.710034 3.504729 2.172265 1.092780 48 H 5.746090 4.233196 2.815309 2.171945 1.093261 16 17 18 19 20 16 C 0.000000 17 C 2.432564 0.000000 18 C 2.225374 1.371635 0.000000 19 C 7.722628 6.609080 5.692018 0.000000 20 C 3.587815 2.535227 1.466654 4.225484 0.000000 21 C 4.715085 3.032552 2.501149 3.716450 1.403374 22 C 5.969187 4.409946 3.771554 2.451102 2.423722 23 C 6.310844 5.204929 4.263271 1.428760 2.796726 24 C 5.527782 4.941813 3.759183 2.451479 2.424485 25 C 4.144498 3.759650 2.481354 3.716977 1.403324 26 C 3.847620 6.211342 5.694492 10.152336 6.672353 27 C 4.857676 7.199367 6.487495 10.359863 7.268140 28 C 6.123835 8.506560 7.850985 11.687447 8.654796 29 C 6.580811 8.978512 8.507306 12.748304 9.462760 30 C 5.877392 8.213214 7.925064 12.589079 9.020233 31 C 4.525994 6.839692 6.565235 11.359770 7.689396 32 H 6.723257 7.860049 6.928392 8.559857 6.952467 33 H 5.662795 7.555102 7.104799 11.055123 7.924489 34 H 2.383578 4.090337 3.059043 6.977238 3.654665 35 H 2.122305 4.270944 4.327472 9.772426 5.687774 36 H 3.492693 1.081134 2.214932 6.608719 2.940419 37 H 4.823491 2.748253 2.728731 4.584309 2.163456 38 H 6.860506 5.078290 4.648628 2.672524 3.408973 39 H 6.170726 5.881427 4.630618 2.673825 3.409866 40 H 3.761139 4.024918 2.679701 4.593913 2.152888 41 H 4.867831 7.083778 6.198825 9.583764 6.791793 42 H 7.649954 10.051858 9.588248 13.759977 10.535383 43 H 6.528925 8.784990 8.636080 13.491664 9.806175 44 H 3.355084 5.069152 4.917089 9.724293 6.009618 45 H 2.545810 3.845708 3.434083 7.966492 4.347751 46 H 2.753612 4.800860 4.186743 8.557947 5.079527 47 H 2.708773 4.545129 4.450387 9.486160 5.638016 48 H 3.436181 5.732028 5.409895 10.216843 6.522582 21 22 23 24 25 21 C 0.000000 22 C 1.385547 0.000000 23 C 2.411361 1.403481 0.000000 24 C 2.794070 2.431960 1.402334 0.000000 25 C 2.419571 2.793416 2.410716 1.386245 0.000000 26 C 7.936061 8.960627 8.902850 7.800354 6.606225 27 C 8.588438 9.474245 9.213207 7.997786 6.935922 28 C 9.975492 10.857384 10.569680 9.334342 8.302267 29 C 10.746887 11.728928 11.568276 10.388351 9.274204 30 C 10.240931 11.326614 11.331042 10.244698 9.037129 31 C 8.886874 10.000782 10.069309 9.034083 7.789702 32 H 7.706945 8.105925 7.798659 7.045477 6.592331 33 H 8.935548 9.871922 9.904845 9.002950 7.972462 34 H 4.982329 5.873498 5.721136 4.613102 3.417336 35 H 6.789187 8.054559 8.375285 7.517927 6.146111 36 H 2.939216 4.259964 5.276516 5.287727 4.288276 37 H 1.085521 2.135560 3.391392 3.879339 3.407390 38 H 2.149534 1.085225 2.160076 3.413812 3.878594 39 H 3.879449 3.414245 2.159289 1.085401 2.150452 40 H 3.400666 3.878120 3.396246 2.145317 1.084747 41 H 8.129882 8.900369 8.507300 7.238929 6.279148 42 H 11.824983 12.793517 12.602581 11.403188 10.313885 43 H 10.980535 12.118319 12.205573 11.165160 9.924985 44 H 6.954890 8.101015 8.413721 7.654347 6.433267 45 H 5.269195 6.360738 6.662655 5.963172 4.786000 46 H 6.441787 7.425477 7.293590 6.130601 4.900787 47 H 6.848974 8.003868 8.143117 7.164442 5.849579 48 H 7.835884 8.931475 8.914594 7.792599 6.514409 26 27 28 29 30 26 C 0.000000 27 C 1.395254 0.000000 28 C 2.410636 1.387851 0.000000 29 C 2.827425 2.431119 1.388257 0.000000 30 C 2.445312 2.788991 2.386319 1.391544 0.000000 31 C 1.396525 2.382538 2.727855 2.397303 1.386561 32 H 5.510323 5.426975 6.202128 6.976505 7.041304 33 H 2.976573 3.445453 3.805577 3.786104 3.351783 34 H 3.195464 3.619555 5.006938 5.884375 5.635597 35 H 2.779106 4.060517 5.028078 5.087973 4.134337 36 H 7.267913 8.276120 9.579586 10.023687 9.215245 37 H 8.246820 9.042290 10.416955 11.073955 10.442374 38 H 9.937723 10.495271 11.878782 12.720749 12.273752 39 H 8.021613 8.030756 9.309933 10.456835 10.457126 40 H 5.794106 6.009678 7.355360 8.375658 8.228227 41 H 2.147080 1.082927 2.149545 3.407324 3.871825 42 H 3.911986 3.407774 2.149585 1.084776 2.165535 43 H 3.413216 3.873360 3.384550 2.165513 1.084902 44 H 2.739951 3.984191 4.914304 4.959929 4.024511 45 H 3.454940 4.471167 5.688851 6.107826 5.409449 46 H 3.324748 3.667978 4.775127 5.492392 5.269129 47 H 4.016707 4.744737 5.684585 6.023416 5.467550 48 H 2.672762 3.207208 3.974377 4.302656 3.914137 31 32 33 34 35 31 C 0.000000 32 H 6.356881 0.000000 33 H 2.911302 4.166859 0.000000 34 H 4.429926 4.949251 4.888617 0.000000 35 H 2.854310 7.102125 4.722092 3.474536 0.000000 36 H 7.842646 8.662049 8.488658 5.129213 5.219463 37 H 9.063734 8.193300 9.133258 5.514260 6.805342 38 H 10.933470 8.857797 10.714828 6.897684 8.926591 39 H 9.326680 7.079068 9.265383 4.917912 8.055428 40 H 7.038709 6.251571 7.387906 2.646390 5.600407 41 H 3.370711 5.080055 4.037650 3.184510 4.535676 42 H 3.392084 7.733363 4.550063 6.940185 6.098470 43 H 2.137574 7.839537 3.883591 6.555153 4.608515 44 H 2.789097 5.170742 2.714000 3.623357 2.567205 45 H 4.092162 4.606621 3.805308 2.529076 3.052160 46 H 4.270533 7.288818 6.108389 2.632358 3.064435 47 H 4.463405 8.516632 6.723954 3.869237 2.519248 48 H 3.104327 7.765910 5.585056 3.735164 2.485444 36 37 38 39 40 36 H 0.000000 37 H 2.326255 0.000000 38 H 4.726621 2.463029 0.000000 39 H 6.301523 4.964680 4.308340 0.000000 40 H 4.754205 4.302504 4.963316 2.478663 0.000000 41 H 8.158755 8.695379 9.943241 7.169665 5.308426 42 H 11.094011 12.158410 13.789528 11.428626 9.396173 43 H 9.739907 11.098671 13.034194 11.429322 9.157017 44 H 5.959616 6.966295 8.903652 8.177228 6.010020 45 H 4.747686 5.372711 7.176218 6.547470 4.500548 46 H 5.815105 6.881583 8.455160 6.354142 4.010385 47 H 5.443448 7.041333 8.941916 7.574151 5.170929 48 H 6.736987 8.124536 9.927389 8.049781 5.662794 41 42 43 44 45 41 H 0.000000 42 H 4.292948 0.000000 43 H 4.956258 2.524260 0.000000 44 H 4.474687 5.956703 4.498835 0.000000 45 H 4.548483 7.163129 6.059946 1.772234 0.000000 46 H 3.493033 6.457512 6.110772 4.753038 4.397615 47 H 4.898019 6.949327 6.058543 4.912206 4.842549 48 H 3.552185 5.208953 4.619720 4.418094 4.745712 46 47 48 46 H 0.000000 47 H 1.776607 0.000000 48 H 1.774191 1.773405 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2324796 0.0748716 0.0666772 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3141.2604026694 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3141.2056991888 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= 0.048165 -0.017328 0.022291 Rot= 0.999999 0.000677 0.000530 -0.000914 Ang= 0.14 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39792492. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 738. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2345 80. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1650. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2345 80. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26338652 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 0.001143491 -0.000542858 -0.000567645 2 9 0.000125222 -0.000667816 -0.000104465 3 9 0.000925539 -0.000300090 -0.000481274 4 8 0.003576636 0.003087701 -0.004579693 5 7 0.002834578 0.000681865 0.001024270 6 7 -0.000460825 -0.001288447 0.001252374 7 7 0.000762808 0.001371598 -0.000699595 8 7 -0.001665043 -0.001557819 0.001923965 9 7 -0.000129748 -0.000198734 0.000208745 10 6 -0.002562361 -0.000013853 -0.001453165 11 6 -0.000041295 -0.000360184 0.000585219 12 6 -0.000366659 -0.000041334 -0.000494616 13 6 0.000006061 0.000133767 0.000064294 14 6 0.000420236 0.000019583 -0.000686728 15 6 -0.000283555 -0.000029431 -0.000132850 16 6 -0.003143586 0.001305871 0.000197738 17 6 0.000510727 0.000031392 -0.000270621 18 6 0.000215743 -0.000317668 0.001018540 19 6 0.000445874 0.000332958 -0.000336729 20 6 0.000173907 -0.000088205 -0.000028246 21 6 -0.000134462 0.000099297 -0.000307368 22 6 0.000423158 -0.000216065 0.000049363 23 6 -0.000579609 0.000013213 0.000150168 24 6 0.000369024 -0.000201931 0.000217196 25 6 -0.000448262 0.000297776 0.000102226 26 6 -0.000092050 -0.000570726 0.000236990 27 6 -0.000102912 -0.000191690 0.000182109 28 6 -0.001448111 0.000504915 0.000947792 29 6 0.000534037 -0.000139004 -0.000305439 30 6 -0.000096753 -0.000043760 0.000149344 31 6 -0.000667307 -0.000079669 0.000263945 32 1 -0.000233665 -0.000065181 -0.000084929 33 1 0.000366120 0.000205717 -0.000007255 34 1 -0.000589783 -0.001583108 0.002367775 35 1 -0.000148182 0.000241930 -0.000197126 36 1 0.000000794 0.000061122 -0.000113043 37 1 0.000018210 -0.000064898 -0.000019543 38 1 -0.000001807 -0.000001495 -0.000088587 39 1 -0.000102825 0.000027512 0.000042435 40 1 0.000096688 -0.000221456 0.000101281 41 1 0.000036471 -0.000102601 0.000077938 42 1 -0.000126086 0.000036319 0.000042471 43 1 0.000035197 0.000007029 -0.000041903 44 1 0.000382156 0.000373649 -0.000024367 45 1 0.000208412 0.000120937 -0.000231100 46 1 -0.000058818 0.000010365 -0.000010903 47 1 -0.000087945 -0.000111182 -0.000025202 48 1 -0.000039442 0.000034687 0.000086214 ------------------------------------------------------------------- Cartesian Forces: Max 0.004579693 RMS 0.000878135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004637590 RMS 0.000833149 Search for a local minimum. Step number 2 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.41D-04 DEPred=-4.59D-04 R= 3.08D-01 Trust test= 3.08D-01 RLast= 2.38D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00216 0.00267 0.00331 0.00534 0.00781 Eigenvalues --- 0.01121 0.01204 0.01290 0.01379 0.01494 Eigenvalues --- 0.01691 0.01706 0.01722 0.01752 0.01802 Eigenvalues --- 0.02007 0.02060 0.02067 0.02127 0.02135 Eigenvalues --- 0.02164 0.02168 0.02170 0.02178 0.02198 Eigenvalues --- 0.02201 0.02204 0.02207 0.02218 0.02226 Eigenvalues --- 0.02232 0.02244 0.02245 0.02272 0.02363 Eigenvalues --- 0.02462 0.02515 0.02548 0.04362 0.04502 Eigenvalues --- 0.04676 0.05276 0.05407 0.05591 0.05635 Eigenvalues --- 0.05820 0.06685 0.07391 0.09370 0.12586 Eigenvalues --- 0.15295 0.15995 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16324 Eigenvalues --- 0.17197 0.17397 0.19294 0.21974 0.22088 Eigenvalues --- 0.22379 0.22838 0.23351 0.23496 0.23635 Eigenvalues --- 0.23812 0.24155 0.24510 0.24672 0.24958 Eigenvalues --- 0.24986 0.24998 0.24999 0.24999 0.25000 Eigenvalues --- 0.25000 0.26088 0.27220 0.29160 0.29833 Eigenvalues --- 0.30747 0.31379 0.33094 0.34258 0.34414 Eigenvalues --- 0.34449 0.34562 0.34590 0.34620 0.35278 Eigenvalues --- 0.35351 0.35360 0.35390 0.35421 0.35434 Eigenvalues --- 0.35625 0.35748 0.35873 0.35893 0.36083 Eigenvalues --- 0.37487 0.39187 0.40999 0.41564 0.42326 Eigenvalues --- 0.42953 0.43025 0.44487 0.45334 0.45615 Eigenvalues --- 0.46554 0.46663 0.46850 0.46947 0.47495 Eigenvalues --- 0.47744 0.47868 0.48039 0.49170 0.51613 Eigenvalues --- 0.52294 0.53454 0.54297 0.56145 0.59018 Eigenvalues --- 0.61849 0.64130 1.25948 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-8.03246883D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.94976 0.05024 Iteration 1 RMS(Cart)= 0.07852112 RMS(Int)= 0.00094179 Iteration 2 RMS(Cart)= 0.00177959 RMS(Int)= 0.00001257 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00001256 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28449 -0.00107 0.00009 -0.00308 -0.00298 3.28150 R2 3.24097 0.00008 0.00014 -0.00187 -0.00173 3.23924 R3 2.56271 -0.00034 0.00017 -0.00264 -0.00247 2.56024 R4 2.54112 0.00108 -0.00032 0.00527 0.00495 2.54607 R5 2.65245 0.00104 -0.00028 0.00493 0.00465 2.65710 R6 1.84531 0.00289 -0.00015 0.00517 0.00502 1.85033 R7 2.55144 -0.00120 -0.00014 0.00060 0.00046 2.55190 R8 2.54203 0.00029 0.00028 -0.00335 -0.00307 2.53896 R9 2.72383 0.00083 -0.00031 0.00523 0.00492 2.72875 R10 2.49698 -0.00000 -0.00003 0.00040 0.00037 2.49735 R11 2.56683 -0.00001 -0.00004 0.00052 0.00048 2.56731 R12 2.49795 -0.00081 -0.00039 0.00439 0.00401 2.50196 R13 2.46264 0.00152 -0.00007 0.00230 0.00223 2.46487 R14 2.60059 0.00035 -0.00005 0.00109 0.00104 2.60163 R15 2.19834 0.00011 -0.00007 0.00094 0.00087 2.19921 R16 2.04438 -0.00025 -0.00007 0.00050 0.00043 2.04481 R17 2.04227 -0.00014 0.00002 -0.00052 -0.00049 2.04178 R18 2.93819 0.00065 0.00001 0.00126 0.00127 2.93946 R19 2.06055 -0.00006 0.00010 -0.00144 -0.00133 2.05922 R20 2.06191 -0.00028 0.00005 -0.00115 -0.00110 2.06081 R21 2.95102 0.00323 0.00019 0.00440 0.00459 2.95561 R22 2.87507 -0.00151 -0.00012 -0.00120 -0.00132 2.87374 R23 2.89655 0.00012 0.00001 0.00017 0.00017 2.89672 R24 2.83674 0.00277 0.00003 0.00445 0.00449 2.84122 R25 2.06550 0.00030 0.00008 -0.00059 -0.00050 2.06500 R26 2.06428 -0.00006 -0.00003 0.00034 0.00031 2.06459 R27 2.06506 0.00013 0.00006 -0.00052 -0.00046 2.06460 R28 2.06596 -0.00007 -0.00001 0.00000 -0.00001 2.06595 R29 2.59201 -0.00075 -0.00003 -0.00057 -0.00060 2.59141 R30 2.04305 -0.00011 -0.00003 0.00025 0.00022 2.04326 R31 2.77157 0.00023 0.00002 0.00004 0.00006 2.77164 R32 2.69997 0.00009 0.00013 -0.00153 -0.00140 2.69856 R33 2.65199 -0.00015 -0.00013 0.00155 0.00142 2.65341 R34 2.65190 -0.00014 -0.00015 0.00182 0.00167 2.65356 R35 2.61830 0.00025 0.00002 0.00006 0.00008 2.61838 R36 2.05134 -0.00005 0.00004 -0.00059 -0.00055 2.05079 R37 2.65220 -0.00036 -0.00013 0.00125 0.00112 2.65332 R38 2.05078 -0.00009 0.00001 -0.00024 -0.00024 2.05054 R39 2.65003 -0.00020 -0.00011 0.00115 0.00104 2.65107 R40 2.61962 0.00028 0.00003 -0.00011 -0.00007 2.61955 R41 2.05111 -0.00011 -0.00001 -0.00009 -0.00010 2.05101 R42 2.04987 -0.00009 0.00000 -0.00018 -0.00018 2.04970 R43 2.63665 -0.00060 -0.00008 0.00026 0.00018 2.63683 R44 2.63905 -0.00032 -0.00002 -0.00018 -0.00020 2.63885 R45 2.62266 -0.00027 0.00001 -0.00048 -0.00047 2.62219 R46 2.04644 0.00012 0.00001 0.00011 0.00011 2.04655 R47 2.62343 -0.00008 0.00001 -0.00027 -0.00025 2.62317 R48 2.62964 0.00025 0.00002 0.00008 0.00010 2.62974 R49 2.04993 -0.00005 -0.00001 0.00006 0.00005 2.04998 R50 2.62022 -0.00002 -0.00003 0.00043 0.00040 2.62062 R51 2.05017 -0.00000 0.00001 -0.00019 -0.00018 2.04999 A1 1.56326 0.00105 -0.00003 0.00262 0.00258 1.56584 A2 1.84995 0.00028 0.00053 -0.00593 -0.00541 1.84455 A3 1.91238 0.00097 0.00016 0.00014 0.00030 1.91268 A4 2.10841 -0.00048 -0.00039 0.00429 0.00389 2.11230 A5 2.25682 -0.00048 0.00022 -0.00375 -0.00354 2.25328 A6 1.79157 -0.00180 -0.00045 0.00156 0.00111 1.79268 A7 1.78888 -0.00159 -0.00028 -0.00006 -0.00034 1.78854 A8 1.95975 0.00141 0.00019 0.00099 0.00119 1.96094 A9 2.00501 0.00205 0.00051 -0.00160 -0.00109 2.00392 A10 2.12479 -0.00109 -0.00025 0.00050 0.00025 2.12505 A11 2.15336 -0.00096 -0.00026 0.00108 0.00082 2.15418 A12 1.92688 0.00036 0.00006 -0.00002 0.00004 1.92693 A13 2.14198 0.00022 0.00008 -0.00008 -0.00000 2.14198 A14 2.21429 -0.00059 -0.00015 0.00005 -0.00010 2.21419 A15 1.93788 0.00139 0.00016 0.00152 0.00168 1.93956 A16 1.90892 -0.00069 0.00019 -0.00389 -0.00370 1.90522 A17 1.86565 -0.00060 -0.00037 0.00156 0.00120 1.86685 A18 1.93311 0.00009 -0.00013 0.00407 0.00394 1.93705 A19 1.92015 -0.00049 -0.00004 -0.00155 -0.00159 1.91857 A20 1.89647 0.00025 0.00017 -0.00192 -0.00174 1.89473 A21 1.91850 -0.00098 0.00015 -0.00098 -0.00084 1.91766 A22 1.91986 0.00313 0.00045 0.01148 0.01193 1.93179 A23 1.87652 -0.00119 -0.00040 -0.00263 -0.00301 1.87352 A24 1.90970 -0.00025 0.00026 -0.00185 -0.00161 1.90808 A25 1.90095 0.00159 -0.00010 0.00098 0.00086 1.90181 A26 1.93802 -0.00232 -0.00038 -0.00706 -0.00745 1.93057 A27 1.93741 -0.00119 -0.00006 0.00250 0.00236 1.93977 A28 1.90246 0.00464 0.00063 0.01518 0.01579 1.91825 A29 1.89633 -0.00146 -0.00031 -0.00674 -0.00701 1.88932 A30 1.91642 -0.00164 -0.00005 0.00153 0.00139 1.91781 A31 1.91222 0.00099 -0.00003 -0.00502 -0.00506 1.90717 A32 1.89845 -0.00133 -0.00019 -0.00768 -0.00785 1.89061 A33 1.92008 0.00003 -0.00019 0.00261 0.00242 1.92251 A34 1.92920 0.00009 0.00022 -0.00259 -0.00237 1.92683 A35 1.92826 -0.00011 -0.00006 0.00036 0.00030 1.92855 A36 1.89870 -0.00005 0.00006 -0.00094 -0.00088 1.89782 A37 1.89429 0.00004 -0.00012 0.00177 0.00165 1.89594 A38 1.89254 -0.00001 0.00008 -0.00120 -0.00112 1.89142 A39 1.98296 -0.00172 -0.00009 -0.00234 -0.00247 1.98049 A40 2.15171 -0.00153 -0.00023 -0.00042 -0.00071 2.15100 A41 2.14842 0.00325 0.00033 0.00299 0.00327 2.15169 A42 1.92597 0.00016 0.00005 -0.00061 -0.00057 1.92539 A43 2.11012 -0.00015 0.00009 -0.00155 -0.00145 2.10867 A44 2.24681 -0.00001 -0.00015 0.00213 0.00199 2.24880 A45 1.99274 -0.00090 -0.00011 -0.00062 -0.00075 1.99199 A46 2.08203 0.00075 0.00006 0.00099 0.00105 2.08308 A47 2.20836 0.00014 0.00005 -0.00035 -0.00029 2.20807 A48 2.11612 -0.00025 0.00007 -0.00145 -0.00138 2.11474 A49 2.08838 0.00046 0.00004 0.00050 0.00054 2.08892 A50 2.07868 -0.00021 -0.00011 0.00094 0.00084 2.07952 A51 2.10655 0.00011 0.00007 -0.00060 -0.00053 2.10601 A52 2.09794 -0.00005 -0.00015 0.00180 0.00165 2.09959 A53 2.07853 -0.00006 0.00008 -0.00116 -0.00109 2.07744 A54 2.08864 0.00004 0.00012 -0.00150 -0.00138 2.08725 A55 2.10187 -0.00003 0.00015 -0.00202 -0.00187 2.09999 A56 2.09264 -0.00001 -0.00027 0.00353 0.00326 2.09590 A57 2.09196 0.00015 0.00009 -0.00079 -0.00070 2.09126 A58 2.09389 -0.00011 0.00017 -0.00245 -0.00228 2.09161 A59 2.09733 -0.00004 -0.00025 0.00324 0.00299 2.10031 A60 2.08828 -0.00000 0.00019 -0.00257 -0.00238 2.08590 A61 2.09280 0.00000 -0.00026 0.00342 0.00316 2.09596 A62 2.10210 0.00000 0.00007 -0.00085 -0.00079 2.10131 A63 2.10684 0.00010 -0.00002 0.00051 0.00049 2.10733 A64 2.08180 0.00015 -0.00014 0.00244 0.00230 2.08410 A65 2.09451 -0.00025 0.00016 -0.00297 -0.00281 2.09171 A66 2.10090 -0.00005 -0.00015 0.00206 0.00189 2.10279 A67 2.13655 -0.00049 0.00003 -0.00131 -0.00130 2.13525 A68 2.04499 0.00054 0.00012 -0.00037 -0.00027 2.04473 A69 2.09496 -0.00033 -0.00001 -0.00080 -0.00081 2.09415 A70 2.08659 0.00011 -0.00011 0.00169 0.00158 2.08817 A71 2.10161 0.00022 0.00012 -0.00087 -0.00075 2.10086 A72 2.07195 -0.00023 0.00012 -0.00214 -0.00202 2.06993 A73 2.07734 -0.00003 -0.00003 0.00030 0.00027 2.07762 A74 2.13389 0.00025 -0.00009 0.00184 0.00175 2.13564 A75 2.06448 -0.00013 0.00009 -0.00131 -0.00122 2.06325 A76 2.09853 0.00020 -0.00018 0.00290 0.00272 2.10125 A77 2.12018 -0.00007 0.00009 -0.00159 -0.00150 2.11868 A78 2.08207 -0.00012 -0.00002 0.00003 0.00002 2.08208 A79 2.11996 0.00000 0.00011 -0.00149 -0.00139 2.11857 A80 2.08116 0.00012 -0.00009 0.00146 0.00137 2.08253 A81 2.08336 -0.00030 0.00010 -0.00192 -0.00183 2.08154 A82 2.05377 0.00051 -0.00001 0.00137 0.00135 2.05512 A83 2.14598 -0.00021 -0.00008 0.00060 0.00052 2.14650 A84 3.14632 -0.00044 -0.00033 -0.00982 -0.01015 3.13617 A85 3.13643 0.00039 0.00042 0.00702 0.00744 3.14387 D1 -0.00387 0.00030 0.00016 0.00975 0.00990 0.00602 D2 -3.13097 -0.00035 -0.00049 -0.00787 -0.00832 -3.13929 D3 0.01021 -0.00022 -0.00009 -0.00704 -0.00714 0.00307 D4 -3.10754 -0.00009 0.00015 -0.00591 -0.00577 -3.11331 D5 1.24307 0.00031 -0.00270 0.04709 0.04440 1.28747 D6 -0.86084 -0.00074 -0.00341 0.04272 0.03930 -0.82154 D7 -2.97325 0.00098 -0.00297 0.04619 0.04322 -2.93003 D8 0.01005 -0.00000 0.00011 -0.00217 -0.00206 0.00799 D9 3.04843 0.00009 -0.00002 0.00385 0.00385 3.05228 D10 -0.01095 -0.00009 -0.00021 0.00176 0.00154 -0.00940 D11 3.13797 0.00006 -0.00043 0.00778 0.00735 -3.13786 D12 -3.03793 -0.00020 -0.00001 -0.00558 -0.00559 -3.04351 D13 0.11100 -0.00006 -0.00023 0.00044 0.00022 0.11121 D14 -1.57885 0.00029 -0.00042 0.01189 0.01146 -1.56738 D15 2.56579 -0.00027 -0.00050 0.00841 0.00791 2.57370 D16 0.51560 0.00012 -0.00060 0.01185 0.01124 0.52684 D17 1.43696 0.00050 -0.00060 0.01964 0.01903 1.45600 D18 -0.70159 -0.00006 -0.00068 0.01615 0.01548 -0.68611 D19 -2.75178 0.00033 -0.00078 0.01959 0.01881 -2.73296 D20 -0.00625 0.00007 0.00001 0.00199 0.00200 -0.00425 D21 3.12785 0.00000 -0.00000 0.00035 0.00035 3.12820 D22 -0.00001 -0.00012 -0.00013 -0.00099 -0.00112 -0.00113 D23 -3.13398 -0.00005 -0.00012 0.00068 0.00057 -3.13341 D24 0.00655 0.00011 0.00020 -0.00049 -0.00029 0.00626 D25 3.14043 -0.00004 0.00043 -0.00683 -0.00639 3.13404 D26 -0.00368 -0.00029 -0.00017 -0.00960 -0.00976 -0.01344 D27 3.12345 0.00031 0.00047 0.00795 0.00843 3.13189 D28 0.01197 0.00011 0.00010 0.00402 0.00413 0.01610 D29 -3.13974 0.00011 -0.00004 0.00525 0.00521 -3.13453 D30 0.94943 -0.00162 -0.00342 0.00777 0.00435 0.95378 D31 3.05946 0.00148 -0.00260 0.02015 0.01755 3.07701 D32 -1.10232 -0.00054 -0.00297 0.01094 0.00797 -1.09435 D33 3.07390 -0.00148 -0.00315 0.00666 0.00351 3.07742 D34 -1.09925 0.00161 -0.00233 0.01904 0.01671 -1.08253 D35 1.02216 -0.00040 -0.00270 0.00983 0.00713 1.02929 D36 -1.11229 -0.00143 -0.00304 0.00587 0.00283 -1.10945 D37 0.99774 0.00166 -0.00222 0.01826 0.01603 1.01378 D38 3.11915 -0.00035 -0.00259 0.00905 0.00645 3.12560 D39 -1.04431 0.00062 0.00119 0.04405 0.04523 -0.99907 D40 1.06872 0.00086 0.00152 0.05750 0.05905 1.12778 D41 3.13504 0.00107 0.00146 0.05305 0.05452 -3.09363 D42 3.12967 0.00003 0.00055 0.03923 0.03976 -3.11375 D43 -1.04048 0.00027 0.00087 0.05268 0.05358 -0.98690 D44 1.02583 0.00047 0.00082 0.04823 0.04905 1.07488 D45 1.03078 -0.00032 0.00075 0.04369 0.04441 1.07519 D46 -3.13937 -0.00007 0.00107 0.05714 0.05822 -3.08115 D47 -1.07306 0.00013 0.00102 0.05270 0.05369 -1.01936 D48 -0.02622 0.00056 -0.00115 -0.02178 -0.02292 -0.04915 D49 -3.12507 0.00032 -0.00095 -0.03271 -0.03365 3.12446 D50 2.05193 -0.00042 -0.00125 -0.02391 -0.02516 2.02677 D51 -1.04692 -0.00066 -0.00105 -0.03483 -0.03588 -1.08281 D52 -2.12719 -0.00115 -0.00123 -0.02999 -0.03122 -2.15841 D53 1.05715 -0.00139 -0.00103 -0.04091 -0.04195 1.01520 D54 0.99859 0.00195 -0.00003 0.01510 0.01507 1.01366 D55 3.09581 0.00197 0.00008 0.01395 0.01402 3.10983 D56 -1.09255 0.00195 0.00028 0.01100 0.01128 -1.08127 D57 -1.10620 -0.00200 -0.00075 -0.00651 -0.00725 -1.11345 D58 0.99101 -0.00198 -0.00064 -0.00766 -0.00829 0.98272 D59 3.08584 -0.00200 -0.00044 -0.01061 -0.01104 3.07481 D60 3.09299 0.00002 -0.00046 0.00505 0.00459 3.09758 D61 -1.09297 0.00004 -0.00036 0.00390 0.00354 -1.08943 D62 1.00185 0.00002 -0.00015 0.00095 0.00080 1.00265 D63 2.36589 -0.00008 -0.00134 0.00289 0.00153 2.36742 D64 -0.75985 -0.00074 -0.00205 -0.01633 -0.01841 -0.77826 D65 -1.79149 0.00038 -0.00104 0.01662 0.01560 -1.77589 D66 1.36595 -0.00029 -0.00175 -0.00260 -0.00434 1.36162 D67 0.30091 -0.00021 -0.00122 0.00673 0.00552 0.30643 D68 -2.82483 -0.00087 -0.00193 -0.01250 -0.01442 -2.83925 D69 -0.01463 0.00012 0.00002 0.00338 0.00339 -0.01124 D70 3.13795 0.00013 0.00017 0.00204 0.00220 3.14015 D71 3.10074 -0.00002 -0.00024 0.00206 0.00182 3.10255 D72 -0.02987 -0.00002 -0.00009 0.00072 0.00063 -0.02924 D73 2.85002 -0.00005 -0.00006 -0.00135 -0.00141 2.84862 D74 -0.28902 -0.00006 -0.00016 -0.00060 -0.00076 -0.28978 D75 -0.30306 -0.00006 -0.00022 0.00005 -0.00017 -0.30323 D76 2.84108 -0.00008 -0.00032 0.00080 0.00048 2.84155 D77 3.13171 0.00003 -0.00016 0.00282 0.00266 3.13437 D78 -0.03002 0.00002 -0.00034 0.00510 0.00475 -0.02527 D79 -0.01242 0.00005 -0.00005 0.00207 0.00201 -0.01040 D80 3.10904 0.00004 -0.00024 0.00435 0.00410 3.11315 D81 -3.13530 -0.00003 0.00017 -0.00282 -0.00265 -3.13795 D82 -0.00172 -0.00008 0.00024 -0.00508 -0.00483 -0.00655 D83 0.00878 -0.00004 0.00007 -0.00208 -0.00201 0.00677 D84 -3.14082 -0.00009 0.00014 -0.00434 -0.00419 3.13817 D85 0.00737 -0.00001 -0.00002 -0.00010 -0.00012 0.00725 D86 3.13886 -0.00002 -0.00008 0.00043 0.00035 3.13921 D87 -3.11431 -0.00001 0.00017 -0.00239 -0.00222 -3.11653 D88 0.01718 -0.00001 0.00011 -0.00186 -0.00175 0.01543 D89 3.13968 -0.00004 0.00008 -0.00198 -0.00191 3.13778 D90 0.00142 -0.00003 0.00008 -0.00190 -0.00182 -0.00040 D91 0.00814 -0.00003 0.00013 -0.00248 -0.00235 0.00579 D92 -3.13013 -0.00002 0.00014 -0.00239 -0.00226 -3.13238 D93 3.13993 0.00004 -0.00006 0.00197 0.00191 -3.14135 D94 0.00220 0.00004 -0.00015 0.00316 0.00301 0.00521 D95 -0.00500 0.00004 -0.00007 0.00189 0.00182 -0.00317 D96 3.14047 0.00004 -0.00016 0.00308 0.00292 -3.13980 D97 -0.00018 0.00000 -0.00000 0.00011 0.00011 -0.00007 D98 -3.13370 0.00005 -0.00008 0.00236 0.00228 -3.13143 D99 3.13753 0.00000 0.00008 -0.00107 -0.00099 3.13654 D100 0.00400 0.00005 0.00001 0.00118 0.00118 0.00518 D101 -3.10165 0.00001 0.00018 -0.00361 -0.00343 -3.10508 D102 0.03304 -0.00008 -0.00021 -0.00087 -0.00109 0.03195 D103 -0.00061 0.00021 -0.00001 0.00673 0.00672 0.00612 D104 3.13407 0.00012 -0.00040 0.00947 0.00907 -3.14004 D105 -0.02946 -0.00021 -0.00028 -0.00020 -0.00048 -0.02994 D106 3.09879 0.00005 -0.00019 0.00497 0.00478 3.10357 D107 -3.12960 -0.00043 -0.00008 -0.01086 -0.01093 -3.14053 D108 -0.00135 -0.00017 0.00001 -0.00568 -0.00567 -0.00702 D109 3.14023 -0.00009 0.00006 -0.00338 -0.00332 3.13690 D110 0.00218 -0.00011 0.00000 -0.00342 -0.00342 -0.00124 D111 0.00560 0.00000 0.00046 -0.00616 -0.00569 -0.00009 D112 -3.13244 -0.00002 0.00040 -0.00619 -0.00579 -3.13823 D113 -3.13978 -0.00007 -0.00006 -0.00141 -0.00148 -3.14126 D114 0.00053 0.00002 -0.00010 0.00183 0.00173 0.00226 D115 -0.00174 -0.00005 -0.00001 -0.00138 -0.00139 -0.00313 D116 3.13856 0.00005 -0.00004 0.00186 0.00182 3.14039 D117 -0.00021 0.00009 0.00001 0.00256 0.00257 0.00236 D118 3.14067 0.00014 0.00004 0.00340 0.00344 -3.13908 D119 -3.14050 -0.00000 0.00005 -0.00073 -0.00068 -3.14118 D120 0.00038 0.00004 0.00008 0.00011 0.00019 0.00057 D121 3.13024 0.00027 0.00007 0.00610 0.00618 3.13642 D122 0.00178 0.00001 -0.00002 0.00103 0.00101 0.00279 D123 -0.01065 0.00023 0.00004 0.00528 0.00532 -0.00533 D124 -3.13912 -0.00003 -0.00005 0.00021 0.00016 -3.13896 Item Value Threshold Converged? Maximum Force 0.004638 0.000002 NO RMS Force 0.000833 0.000001 NO Maximum Displacement 0.295359 0.000006 NO RMS Displacement 0.078335 0.000004 NO Predicted change in Energy=-4.186754D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003438 7.918554 6.650751 2 9 0 -2.034779 10.774637 2.893283 3 9 0 2.401321 9.618141 -0.013771 4 8 0 1.076231 8.334604 4.419908 5 7 0 1.139234 11.082821 5.103957 6 7 0 2.186269 10.774277 5.899015 7 7 0 2.754276 12.410352 4.449928 8 7 0 -0.521186 7.347099 6.468938 9 7 0 3.783452 4.389830 12.010137 10 6 0 3.128157 11.596987 5.471855 11 6 0 1.496425 12.051820 4.244535 12 6 0 -0.089630 10.326972 5.164815 13 6 0 -0.059363 9.126932 4.175591 14 6 0 -1.366804 8.285040 4.343030 15 6 0 -1.362600 7.066494 3.413057 16 6 0 -1.508211 7.837636 5.771449 17 6 0 -2.220545 7.259554 8.025908 18 6 0 -0.897741 7.022669 7.752806 19 6 0 2.991019 4.838567 11.285533 20 6 0 0.097569 6.465618 8.674885 21 6 0 -0.127225 6.444710 10.060740 22 6 0 0.816532 5.908177 10.921735 23 6 0 2.012951 5.388450 10.402219 24 6 0 2.254053 5.410370 9.020382 25 6 0 1.300083 5.946014 8.169150 26 6 0 0.056341 9.659520 2.755889 27 6 0 1.183747 9.377215 1.983713 28 6 0 1.298409 9.904287 0.705244 29 6 0 0.321290 10.716221 0.145880 30 6 0 -0.810554 11.001056 0.903733 31 6 0 -0.922803 10.472263 2.180807 32 1 0 4.113672 11.615298 5.918276 33 1 0 0.816687 12.462612 3.512000 34 1 0 0.887591 7.850377 5.249773 35 1 0 -2.218817 8.923536 4.097066 36 1 0 -2.770791 7.063866 8.935872 37 1 0 -1.038337 6.865203 10.474004 38 1 0 0.637991 5.896907 11.991986 39 1 0 3.179563 5.006003 8.623016 40 1 0 1.476789 5.957103 7.099045 41 1 0 1.967530 8.749656 2.389565 42 1 0 0.444424 11.112096 -0.856576 43 1 0 -1.606766 11.627833 0.516427 44 1 0 -0.927854 10.989132 4.949530 45 1 0 -0.188829 9.962811 6.187954 46 1 0 -0.490695 6.440491 3.616856 47 1 0 -2.265612 6.470025 3.562830 48 1 0 -1.328380 7.383181 2.367233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818099 0.000000 3 F 8.747335 5.428392 0.000000 4 O 4.668346 4.238246 4.802171 0.000000 5 N 5.437544 3.880260 5.470768 2.832771 0.000000 6 N 5.971040 5.181860 6.028593 3.061363 1.350407 7 N 7.627001 5.294692 5.276896 4.407773 2.190538 8 N 2.553662 5.179217 7.464864 2.779466 4.309964 9 N 9.340063 12.559243 13.184077 8.972283 9.974133 10 C 7.246870 5.829340 5.876752 3.995014 2.086991 11 C 6.566775 3.990800 4.987465 3.744999 1.343559 12 C 4.061867 3.023883 5.790080 2.425623 1.443994 13 C 4.031646 2.874285 4.883340 1.406076 2.474672 14 C 2.852798 2.957372 5.912499 2.444747 3.832338 15 C 3.728407 3.804250 5.693958 2.927414 5.024859 16 C 1.736497 4.145731 7.205790 2.958543 4.240960 17 C 1.714135 6.223677 9.568752 5.002769 5.868840 18 C 2.539901 6.243804 8.828364 4.089737 5.258375 19 C 8.179306 11.442266 12.282766 7.938860 8.979516 20 C 3.977987 7.519406 9.525671 4.749285 5.929178 21 C 4.698174 8.588333 10.860938 6.069513 6.905483 22 C 6.072486 9.811649 11.655929 6.944691 7.792793 23 C 6.755671 10.088570 11.248732 6.733892 7.826929 24 C 6.288668 9.203846 9.967093 5.576985 6.982686 25 C 4.971593 7.891241 9.036451 4.451100 5.983985 26 C 5.250062 2.373847 3.629279 2.358927 2.951587 27 C 6.437504 3.624779 2.351696 2.652102 3.556261 28 C 7.602504 4.081074 1.347323 4.038812 4.556639 29 C 7.822666 3.619765 2.357498 4.950693 5.038448 30 C 6.880319 2.346978 3.615302 4.799314 4.631441 31 C 5.552556 1.354823 4.073757 3.685010 3.628992 32 H 8.053303 6.903676 6.489219 4.715306 3.129525 33 H 6.715175 3.370895 4.799286 4.234632 2.131240 34 H 4.136120 4.758633 5.755108 0.979150 3.245502 35 H 2.854283 2.215748 6.223112 3.362797 4.117384 36 H 2.450794 7.129124 10.647590 6.066983 6.791455 37 H 4.425882 8.587427 11.375559 6.578952 7.167114 38 H 6.773171 10.664068 12.692325 7.966855 8.636544 39 H 7.113528 9.659004 9.821994 5.759315 7.312622 40 H 4.911282 7.295765 8.052957 3.604266 5.510655 41 H 6.599921 4.513619 2.592000 2.255876 3.673917 42 H 8.856999 4.507968 2.602243 5.996243 6.000964 43 H 7.303381 2.561364 4.514946 5.768969 5.374289 44 H 4.078070 2.345089 6.131671 3.367993 2.074965 45 H 3.509301 3.862829 6.729715 2.716141 2.047736 46 H 4.207501 4.657529 5.625182 2.586081 5.139978 47 H 3.489681 4.362483 6.669556 3.921626 5.936829 48 H 4.630440 3.503956 4.957308 3.301642 5.221697 6 7 8 9 10 6 N 0.000000 7 N 2.258147 0.000000 8 N 4.404620 6.359370 0.000000 9 N 8.980978 11.069993 7.614475 0.000000 10 C 1.321541 1.358560 5.689765 9.753033 0.000000 11 C 2.201205 1.323979 5.581499 11.146351 2.091826 12 C 2.432868 3.597129 3.281253 9.854382 3.472948 13 C 3.275179 4.332744 2.939478 9.929123 4.235771 14 C 4.608874 5.832061 2.472709 10.024087 5.696307 15 C 5.702817 6.824998 3.182000 10.370929 6.703053 16 C 4.721156 6.389440 1.304353 8.877516 5.976486 17 C 6.024696 8.004199 2.306434 7.756118 7.344734 18 C 5.198290 7.298861 1.376723 6.853485 6.506534 19 C 8.055734 10.203601 6.467450 1.163771 8.915935 20 C 5.534678 7.761972 2.454805 5.386885 6.765708 21 C 6.435632 8.681771 3.724319 4.828672 7.628980 22 C 7.126207 9.376429 4.866969 3.506081 8.210198 23 C 7.022536 9.235066 5.072362 2.591779 8.006129 24 C 6.206369 8.374904 4.238247 3.509872 7.185424 25 C 5.408416 7.598353 2.858458 4.831357 6.523094 26 C 3.957085 4.209002 4.412205 11.282822 4.535009 27 C 4.276262 4.212919 5.210126 11.496158 4.568944 28 C 5.340453 4.735247 6.562797 12.821282 5.379014 29 C 6.048147 5.226311 7.214001 13.884178 6.084428 30 C 5.829684 5.222033 6.663831 13.717340 6.061049 31 C 4.856193 4.735611 5.321279 12.480406 5.339127 32 H 2.102991 2.153164 6.324766 9.456596 1.082066 33 H 3.228633 2.153298 6.058206 12.090898 3.151703 34 H 3.264547 4.991757 1.929846 8.127972 4.371103 35 H 5.106569 6.083918 3.315551 10.917803 6.134127 36 H 6.896528 8.901403 3.350628 7.717491 8.206472 37 H 6.827113 9.023419 4.066967 5.633544 8.048040 38 H 7.956770 10.187555 5.826732 3.487913 9.011323 39 H 6.455989 8.509990 4.880198 3.495273 7.305719 40 H 5.014838 7.091842 2.514166 5.647642 6.097791 41 H 4.057484 4.273729 4.980176 10.717325 4.353718 42 H 6.984709 5.931262 8.292814 14.895982 6.891051 43 H 6.639874 5.924817 7.411852 14.613299 6.853956 44 H 3.262737 3.978386 3.967164 10.751715 4.134434 45 H 2.526471 4.203934 2.651672 8.985263 3.766394 46 H 5.581764 6.845662 2.992864 9.639539 6.567082 47 H 6.618428 7.827752 3.501106 10.596008 7.682633 48 H 6.027087 6.802805 4.180532 11.317092 6.874269 11 12 13 14 15 11 C 0.000000 12 C 2.517456 0.000000 13 C 3.313638 1.555498 0.000000 14 C 4.732485 2.544796 1.564040 0.000000 15 C 5.806794 3.914055 2.554465 1.532881 0.000000 16 C 5.396170 2.928681 2.511614 1.503511 2.485533 17 C 7.147059 4.704860 4.794032 3.917152 4.695928 18 C 6.582732 4.274244 4.234061 3.666085 4.364796 19 C 10.190215 8.779304 8.845688 8.891972 9.267878 20 C 7.265703 5.221655 5.229806 4.921346 5.493631 21 C 8.240398 6.248476 6.467913 6.133154 6.790026 22 C 9.098989 7.313618 7.525825 7.327741 7.903832 23 C 9.087594 7.499349 7.552591 7.518427 7.940942 24 C 8.215325 6.673171 6.529680 6.576622 6.874956 25 C 7.260993 5.490913 5.283451 5.217521 5.564691 26 C 3.164334 2.503941 1.520720 2.536445 3.028043 27 C 3.516048 3.555690 2.532251 3.642051 3.723754 28 C 4.144598 4.689678 3.806722 4.791535 4.739862 29 C 4.468080 5.050750 4.348483 5.135794 5.179811 30 C 4.193712 4.373893 3.844695 4.417570 4.699175 31 C 3.550583 3.101546 2.556287 3.107457 3.648441 32 H 3.137187 4.460407 5.161699 6.603608 7.547006 33 H 1.080463 2.848537 3.512061 4.786476 5.820410 34 H 4.362717 2.663775 1.918380 2.468484 3.008548 35 H 4.859108 2.764626 2.170432 1.092749 2.156288 36 H 8.068300 5.661922 5.853918 4.955466 5.699517 37 H 8.493073 6.408696 6.763417 6.301799 7.071254 38 H 9.931911 8.170996 8.486189 8.260079 8.886412 39 H 8.464490 7.138592 6.874031 7.052647 7.212528 40 H 6.730096 5.028983 4.577572 4.593576 4.783241 41 H 3.816693 3.797610 2.727732 3.892259 3.869152 42 H 5.292553 6.095800 5.432990 6.189402 6.153210 43 H 4.869122 5.059787 4.694512 5.086722 5.408872 44 H 2.739243 1.089690 2.195688 2.805821 4.235191 45 H 3.313746 1.090535 2.182902 2.757949 4.179288 46 H 5.985787 4.202590 2.777625 2.167316 1.092535 47 H 6.765654 4.709277 3.507444 2.170448 1.092537 48 H 5.770614 4.245807 2.814469 2.172235 1.093256 16 17 18 19 20 16 C 0.000000 17 C 2.433965 0.000000 18 C 2.227695 1.371317 0.000000 19 C 7.722864 6.606568 5.689720 0.000000 20 C 3.590391 2.534789 1.466688 4.223131 0.000000 21 C 4.716501 3.030924 2.500857 3.715274 1.404124 22 C 5.970988 4.408614 3.771330 2.450471 2.424043 23 C 6.311983 5.202919 4.261711 1.428018 2.795114 24 C 5.531891 4.942720 3.760326 2.449692 2.425559 25 C 4.148942 3.760415 2.482530 3.714505 1.404206 26 C 3.854955 6.222309 5.729959 10.227842 6.725861 27 C 4.895292 7.251332 6.569545 10.506637 7.377598 28 C 6.149357 8.542234 7.924325 11.851961 8.762513 29 C 6.578780 8.972420 8.543635 12.875021 9.532135 30 C 5.847103 8.167759 7.921173 12.657410 9.043544 31 C 4.491845 6.794912 6.553435 11.399674 7.698533 32 H 6.774796 7.971005 7.040739 8.717333 7.088524 33 H 5.648067 7.528077 7.107509 11.103224 7.945844 34 H 2.451974 4.209098 3.183973 7.065821 3.777973 35 H 2.118418 4.266689 4.327006 9.772586 5.688886 36 H 3.493766 1.081249 2.215775 6.608429 2.941684 37 H 4.824980 2.747053 2.729373 4.582745 2.164897 38 H 6.860590 5.075215 4.647198 2.675052 3.408614 39 H 6.174530 5.881853 4.631265 2.674431 3.410551 40 H 3.769502 4.028117 2.683510 4.590283 2.155018 41 H 4.934541 7.178352 6.321125 9.771510 6.943978 42 H 7.646279 10.042045 9.625294 13.902271 10.609374 43 H 6.480012 8.709241 8.606709 13.535413 9.803757 44 H 3.308216 5.004488 4.857170 9.660847 5.949113 45 H 2.535866 3.848837 3.405255 7.896495 4.300838 46 H 2.762177 4.806556 4.196511 8.573046 5.092184 47 H 2.705921 4.532599 4.442115 9.483353 5.631851 48 H 3.439121 5.729908 5.414778 10.230756 6.531595 21 22 23 24 25 21 C 0.000000 22 C 1.385590 0.000000 23 C 2.410943 1.404076 0.000000 24 C 2.796907 2.435040 1.402884 0.000000 25 C 2.421573 2.794991 2.409492 1.386206 0.000000 26 C 7.983078 9.018398 8.974225 7.882200 6.681348 27 C 8.692330 9.594650 9.352490 8.148381 7.074342 28 C 10.076031 10.980792 10.720759 9.500003 8.448540 29 C 10.805157 11.810233 11.680726 10.518765 9.385403 30 C 10.250757 11.355404 11.388361 10.321220 9.099150 31 C 8.885239 10.012991 10.102248 9.082673 7.828691 32 H 7.866397 8.275081 7.955653 7.182087 6.717403 33 H 8.943830 9.892663 9.947358 9.063244 8.024261 34 H 5.113820 5.995694 5.820242 4.694502 3.509917 35 H 6.788574 8.054927 8.376135 7.522495 6.150623 36 H 2.938898 4.260066 5.276493 5.290581 4.290626 37 H 1.085231 2.134690 3.390621 3.881931 3.409613 38 H 2.148338 1.085100 2.162500 3.417427 3.880058 39 H 3.882239 3.417885 2.161669 1.085349 2.149898 40 H 3.403271 3.879599 3.394376 2.143499 1.084653 41 H 8.279354 9.066241 8.689211 7.429714 6.458289 42 H 11.886928 12.882075 12.727170 11.547239 10.434764 43 H 10.961191 12.118468 12.237693 11.219626 9.964789 44 H 6.886018 8.032822 8.351514 7.603878 6.384567 45 H 5.232524 6.313438 6.597927 5.891947 4.719816 46 H 6.454128 7.439990 7.308637 6.147592 4.916785 47 H 6.840773 7.998048 8.139603 7.164853 5.848671 48 H 7.843058 8.941800 8.927735 7.809622 6.529664 26 27 28 29 30 26 C 0.000000 27 C 1.395348 0.000000 28 C 2.409936 1.387601 0.000000 29 C 2.828244 2.431954 1.388123 0.000000 30 C 2.445754 2.789346 2.385377 1.391597 0.000000 31 C 1.396421 2.382336 2.726474 2.397543 1.386774 32 H 5.503426 5.392055 6.166763 6.964988 7.054852 33 H 3.001192 3.462667 3.828180 3.824404 3.403985 34 H 3.191148 3.617470 5.004004 5.880772 5.630145 35 H 2.741672 4.031070 4.983694 5.027697 4.061610 36 H 7.274770 8.326011 9.610911 10.008228 9.157470 37 H 8.281051 9.128685 10.494050 11.106263 10.428195 38 H 9.990048 10.610180 11.995240 12.792823 12.292273 39 H 8.113749 8.195799 9.498582 10.613113 10.556943 40 H 5.881205 6.160330 7.516168 8.504757 8.309952 41 H 2.148183 1.082987 2.148915 3.407581 3.872241 42 H 3.912863 3.409348 2.151133 1.084803 2.164714 43 H 3.413997 3.873651 3.383239 2.164658 1.084808 44 H 2.747466 3.981608 4.913970 4.970905 4.047515 45 H 3.454151 4.461225 5.681145 6.110197 5.421023 46 H 3.376782 3.754366 4.865826 5.566764 5.316211 47 H 4.026846 4.779482 5.715085 6.033058 5.451443 48 H 2.692624 3.230178 4.002275 4.331857 3.936877 31 32 33 34 35 31 C 0.000000 32 H 6.375052 0.000000 33 H 2.959627 4.168718 0.000000 34 H 4.423840 5.002912 4.929258 0.000000 35 H 2.783928 7.117781 4.699111 3.482839 0.000000 36 H 7.788654 8.787335 8.451913 5.252588 5.213165 37 H 9.044409 8.358305 9.123683 5.654410 6.804087 38 H 10.937513 9.037163 10.726163 7.023944 8.924774 39 H 9.392096 7.202150 9.343805 4.972160 8.060633 40 H 7.094630 6.353153 7.458168 2.711356 5.609733 41 H 3.371198 5.026892 4.046028 3.186810 4.524521 42 H 3.391812 7.721089 4.587693 6.937053 6.034999 43 H 2.138530 7.867880 3.942517 6.549469 4.528665 44 H 2.816559 5.171802 2.698344 3.638374 2.580691 45 H 4.105543 4.616812 3.797472 2.549753 3.093987 46 H 4.301643 7.298997 6.163293 2.560053 3.063089 47 H 4.441962 8.527440 6.739009 3.833254 2.511436 48 H 3.121166 7.754783 5.631379 3.665766 2.481510 36 37 38 39 40 36 H 0.000000 37 H 2.325234 0.000000 38 H 4.724555 2.460069 0.000000 39 H 6.303919 4.967239 4.313149 0.000000 40 H 4.758234 4.305908 4.964683 2.475181 0.000000 41 H 8.255162 8.828621 10.105065 7.371559 5.497125 42 H 11.073293 12.190846 13.867992 11.602932 9.535809 43 H 9.647373 11.052560 13.021939 11.509751 9.219347 44 H 5.890250 6.894839 8.830561 8.134078 5.976960 45 H 4.756203 5.356031 7.134564 6.468813 4.432840 46 H 5.820598 6.892080 8.468307 6.371044 4.028685 47 H 5.429312 7.030412 8.933647 7.576199 5.174309 48 H 6.732721 8.128478 9.935366 8.068913 5.682669 41 42 43 44 45 41 H 0.000000 42 H 4.293997 0.000000 43 H 4.956626 2.521607 0.000000 44 H 4.466758 5.967339 4.530040 0.000000 45 H 4.533143 7.165701 6.078574 1.770081 0.000000 46 H 3.589060 6.535284 6.145469 4.759965 4.371316 47 H 4.949016 6.958755 6.026411 4.912724 4.837753 48 H 3.568021 5.238377 4.638972 4.453265 4.748788 46 47 48 46 H 0.000000 47 H 1.775984 0.000000 48 H 1.775370 1.772487 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2357244 0.0739270 0.0657091 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9409279482 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8865567257 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= 0.004449 0.007493 -0.006682 Rot= 1.000000 -0.000052 0.000399 0.000007 Ang= -0.05 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2274. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 3594 3430. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1904. Iteration 1 A^-1*A deviation from orthogonality is 4.11D-15 for 2257 2151. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26326659 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 -0.000233723 0.000781912 -0.000291212 2 9 -0.000280425 0.001196632 0.000132495 3 9 -0.000750005 0.000160013 0.000355349 4 8 -0.001846874 -0.001607791 0.002550436 5 7 0.001747243 -0.000418580 0.001481226 6 7 -0.000548465 -0.002080200 0.001526969 7 7 -0.000818599 0.000928304 -0.000994683 8 7 0.000336866 0.000091136 -0.001753945 9 7 -0.000429867 0.000354852 -0.000715459 10 6 -0.003637680 0.000220503 -0.001785607 11 6 0.002351883 0.001020529 0.000436034 12 6 0.001751752 0.000085883 -0.000414981 13 6 -0.001271439 0.000338999 0.000187110 14 6 0.000396544 -0.000055517 0.000606379 15 6 0.000197171 0.000081340 0.000222893 16 6 0.000112256 -0.000889429 0.000174563 17 6 -0.000123768 -0.000174587 -0.000247389 18 6 0.000858661 -0.000154056 -0.000344371 19 6 0.000705294 -0.000637570 0.001407929 20 6 0.000453934 -0.000132414 0.000111532 21 6 0.000427588 -0.000272451 -0.000922156 22 6 0.000619093 -0.000216652 -0.000772629 23 6 -0.000026106 0.000098976 -0.000144693 24 6 -0.000771535 0.000220734 0.000741415 25 6 -0.000855818 0.000290368 0.000260677 26 6 -0.000240867 -0.001189345 -0.000541066 27 6 -0.000090469 0.000042297 0.000398049 28 6 0.000477252 0.000057415 -0.000152464 29 6 0.000349031 -0.000195583 -0.000121155 30 6 -0.000007886 -0.000106237 0.000229452 31 6 0.000110520 -0.000048893 -0.000170042 32 1 -0.000397490 -0.000074555 -0.000180487 33 1 0.000373375 0.000176733 -0.000385094 34 1 0.000855710 0.001720584 -0.000336110 35 1 0.000196133 -0.000135249 0.000132617 36 1 0.000105307 -0.000044040 -0.000147639 37 1 -0.000141029 0.000170803 -0.000125206 38 1 0.000355107 -0.000138946 0.000028147 39 1 -0.000001597 0.000033701 0.000318631 40 1 -0.000224377 0.000203040 -0.000010546 41 1 0.000065726 0.000055609 0.000076885 42 1 0.000095861 -0.000058475 0.000106534 43 1 -0.000101065 -0.000000696 0.000070346 44 1 -0.000419699 0.000459472 -0.000785803 45 1 0.000406271 0.000039948 -0.000000184 46 1 -0.000184941 -0.000042494 -0.000237101 47 1 -0.000192471 -0.000243069 -0.000028337 48 1 0.000247617 0.000087043 0.000052692 ------------------------------------------------------------------- Cartesian Forces: Max 0.003637680 RMS 0.000751230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003553994 RMS 0.000711160 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=-4.19D-04 R=-2.86D-01 Trust test=-2.86D-01 RLast= 2.04D-01 DXMaxT set to 1.50D-01 ITU= -1 0 0 Eigenvalues --- 0.00213 0.00328 0.00354 0.00594 0.00809 Eigenvalues --- 0.01116 0.01204 0.01283 0.01481 0.01626 Eigenvalues --- 0.01695 0.01712 0.01738 0.01802 0.01829 Eigenvalues --- 0.02016 0.02058 0.02067 0.02127 0.02135 Eigenvalues --- 0.02167 0.02169 0.02173 0.02179 0.02196 Eigenvalues --- 0.02200 0.02204 0.02216 0.02226 0.02230 Eigenvalues --- 0.02242 0.02243 0.02266 0.02334 0.02385 Eigenvalues --- 0.02462 0.02515 0.02558 0.04348 0.04498 Eigenvalues --- 0.04828 0.05393 0.05561 0.05591 0.05627 Eigenvalues --- 0.05827 0.06705 0.07429 0.09379 0.12466 Eigenvalues --- 0.14736 0.15995 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16056 0.16358 Eigenvalues --- 0.17518 0.17556 0.20033 0.21898 0.22051 Eigenvalues --- 0.22361 0.22726 0.23323 0.23495 0.23725 Eigenvalues --- 0.23756 0.24366 0.24620 0.24878 0.24963 Eigenvalues --- 0.24995 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.26050 0.27213 0.28708 0.29171 0.29901 Eigenvalues --- 0.30612 0.31758 0.33237 0.34276 0.34441 Eigenvalues --- 0.34450 0.34560 0.34583 0.34747 0.35280 Eigenvalues --- 0.35359 0.35362 0.35391 0.35423 0.35439 Eigenvalues --- 0.35634 0.35867 0.35888 0.35920 0.36121 Eigenvalues --- 0.38325 0.39075 0.40995 0.41558 0.42338 Eigenvalues --- 0.42936 0.43018 0.44164 0.45343 0.45776 Eigenvalues --- 0.46555 0.46684 0.46848 0.46914 0.47504 Eigenvalues --- 0.47743 0.47877 0.48113 0.49350 0.51712 Eigenvalues --- 0.52170 0.53515 0.54282 0.55819 0.59268 Eigenvalues --- 0.62242 0.64120 1.25921 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-8.17586723D-04. EnCoef did 3 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.35702 0.33716 0.30582 Iteration 1 RMS(Cart)= 0.11858701 RMS(Int)= 0.00139503 Iteration 2 RMS(Cart)= 0.00406882 RMS(Int)= 0.00000658 Iteration 3 RMS(Cart)= 0.00000237 RMS(Int)= 0.00000650 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000650 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28150 -0.00051 0.00249 -0.00522 -0.00273 3.27877 R2 3.23924 0.00049 0.00198 -0.00282 -0.00084 3.23841 R3 2.56024 0.00057 0.00264 -0.00420 -0.00156 2.55868 R4 2.54607 -0.00084 -0.00512 0.00843 0.00332 2.54939 R5 2.65710 -0.00048 -0.00467 0.00786 0.00319 2.66029 R6 1.85033 -0.00130 -0.00417 0.00695 0.00278 1.85311 R7 2.55190 -0.00184 -0.00115 0.00057 -0.00058 2.55132 R8 2.53896 0.00153 0.00366 -0.00516 -0.00149 2.53746 R9 2.72875 -0.00091 -0.00503 0.00802 0.00300 2.73175 R10 2.49735 -0.00013 -0.00043 0.00064 0.00021 2.49756 R11 2.56731 -0.00016 -0.00055 0.00077 0.00022 2.56752 R12 2.50196 -0.00296 -0.00494 0.00658 0.00164 2.50360 R13 2.46487 -0.00083 -0.00187 0.00302 0.00116 2.46603 R14 2.60163 -0.00062 -0.00098 0.00132 0.00034 2.60197 R15 2.19921 -0.00088 -0.00097 0.00143 0.00045 2.19966 R16 2.04481 -0.00044 -0.00069 0.00066 -0.00003 2.04478 R17 2.04178 0.00009 0.00046 -0.00073 -0.00028 2.04150 R18 2.93946 -0.00045 -0.00077 0.00106 0.00029 2.93975 R19 2.05922 0.00076 0.00148 -0.00178 -0.00030 2.05891 R20 2.06081 -0.00005 0.00102 -0.00189 -0.00087 2.05995 R21 2.95561 -0.00131 -0.00179 0.00293 0.00114 2.95675 R22 2.87374 -0.00042 0.00010 -0.00129 -0.00119 2.87255 R23 2.89672 0.00008 -0.00008 0.00028 0.00021 2.89693 R24 2.84122 -0.00230 -0.00268 0.00324 0.00056 2.84178 R25 2.06500 -0.00026 0.00083 -0.00155 -0.00072 2.06428 R26 2.06459 -0.00017 -0.00040 0.00049 0.00009 2.06468 R27 2.06460 0.00029 0.00063 -0.00074 -0.00010 2.06449 R28 2.06595 -0.00002 -0.00005 0.00004 -0.00001 2.06594 R29 2.59141 0.00063 0.00023 -0.00015 0.00008 2.59149 R30 2.04326 -0.00017 -0.00033 0.00037 0.00003 2.04330 R31 2.77164 0.00020 0.00011 0.00009 0.00019 2.77183 R32 2.69856 0.00073 0.00167 -0.00219 -0.00053 2.69804 R33 2.65341 -0.00081 -0.00171 0.00225 0.00054 2.65395 R34 2.65356 -0.00119 -0.00199 0.00244 0.00045 2.65402 R35 2.61838 0.00043 0.00006 0.00028 0.00034 2.61872 R36 2.05079 0.00014 0.00059 -0.00088 -0.00030 2.05049 R37 2.65332 -0.00107 -0.00151 0.00165 0.00014 2.65346 R38 2.05054 -0.00003 0.00020 -0.00040 -0.00020 2.05034 R39 2.65107 -0.00066 -0.00131 0.00167 0.00036 2.65143 R40 2.61955 0.00052 0.00026 0.00002 0.00027 2.61982 R41 2.05101 -0.00013 0.00002 -0.00021 -0.00018 2.05083 R42 2.04970 -0.00002 0.00013 -0.00027 -0.00015 2.04955 R43 2.63683 -0.00045 -0.00059 0.00050 -0.00009 2.63674 R44 2.63885 0.00066 0.00001 0.00040 0.00041 2.63927 R45 2.62219 -0.00032 0.00037 -0.00096 -0.00059 2.62160 R46 2.04655 0.00004 -0.00004 0.00015 0.00011 2.04666 R47 2.62317 -0.00042 0.00025 -0.00078 -0.00052 2.62265 R48 2.62974 0.00019 0.00006 0.00011 0.00017 2.62991 R49 2.04998 -0.00011 -0.00010 0.00004 -0.00006 2.04992 R50 2.62062 -0.00018 -0.00046 0.00068 0.00022 2.62084 R51 2.04999 0.00005 0.00020 -0.00029 -0.00009 2.04990 A1 1.56584 -0.00115 -0.00186 0.00215 0.00030 1.56614 A2 1.84455 0.00003 0.00668 -0.01102 -0.00434 1.84020 A3 1.91268 0.00123 0.00077 0.00101 0.00178 1.91446 A4 2.11230 -0.00100 -0.00489 0.00669 0.00180 2.11409 A5 2.25328 -0.00023 0.00361 -0.00666 -0.00305 2.25023 A6 1.79268 -0.00274 -0.00347 0.00109 -0.00238 1.79030 A7 1.78854 -0.00168 -0.00149 -0.00101 -0.00250 1.78604 A8 1.96094 -0.00043 0.00041 -0.00064 -0.00022 1.96072 A9 2.00392 0.00285 0.00380 -0.00110 0.00270 2.00662 A10 2.12505 -0.00147 -0.00169 0.00003 -0.00166 2.12339 A11 2.15418 -0.00137 -0.00211 0.00106 -0.00105 2.15313 A12 1.92693 0.00033 0.00037 0.00002 0.00039 1.92732 A13 2.14198 0.00035 0.00050 0.00023 0.00074 2.14272 A14 2.21419 -0.00068 -0.00082 -0.00037 -0.00119 2.21300 A15 1.93956 0.00107 -0.00010 0.00245 0.00235 1.94192 A16 1.90522 -0.00029 0.00356 -0.00695 -0.00339 1.90183 A17 1.86685 -0.00054 -0.00299 0.00324 0.00024 1.86709 A18 1.93705 -0.00056 -0.00332 0.00495 0.00164 1.93869 A19 1.91857 -0.00013 0.00077 -0.00169 -0.00092 1.91765 A20 1.89473 0.00043 0.00218 -0.00222 -0.00005 1.89468 A21 1.91766 -0.00053 0.00145 -0.00447 -0.00301 1.91464 A22 1.93179 -0.00134 -0.00491 0.00831 0.00341 1.93521 A23 1.87352 0.00105 -0.00049 0.00074 0.00025 1.87377 A24 1.90808 0.00174 0.00261 -0.00027 0.00235 1.91043 A25 1.90181 -0.00096 -0.00115 0.00125 0.00010 1.90191 A26 1.93057 0.00000 0.00245 -0.00568 -0.00323 1.92734 A27 1.93977 0.00084 -0.00189 0.00252 0.00067 1.94044 A28 1.91825 -0.00128 -0.00632 0.01128 0.00497 1.92323 A29 1.88932 0.00014 0.00264 -0.00478 -0.00217 1.88715 A30 1.91781 -0.00062 -0.00117 -0.00139 -0.00253 1.91528 A31 1.90717 -0.00039 0.00307 -0.00602 -0.00294 1.90423 A32 1.89061 0.00135 0.00387 -0.00187 0.00198 1.89259 A33 1.92251 0.00034 -0.00269 0.00525 0.00256 1.92507 A34 1.92683 0.00018 0.00287 -0.00424 -0.00136 1.92547 A35 1.92855 -0.00025 -0.00055 0.00018 -0.00037 1.92819 A36 1.89782 -0.00019 0.00096 -0.00182 -0.00087 1.89695 A37 1.89594 -0.00015 -0.00182 0.00242 0.00061 1.89655 A38 1.89142 0.00007 0.00122 -0.00183 -0.00061 1.89081 A39 1.98049 0.00147 0.00102 -0.00073 0.00028 1.98077 A40 2.15100 0.00209 -0.00097 0.00369 0.00270 2.15370 A41 2.15169 -0.00355 -0.00008 -0.00304 -0.00314 2.14856 A42 1.92539 0.00055 0.00067 -0.00015 0.00052 1.92591 A43 2.10867 -0.00023 0.00150 -0.00300 -0.00150 2.10717 A44 2.24880 -0.00031 -0.00219 0.00319 0.00100 2.24979 A45 1.99199 -0.00044 -0.00022 -0.00072 -0.00094 1.99106 A46 2.08308 0.00033 -0.00032 0.00140 0.00108 2.08416 A47 2.20807 0.00010 0.00052 -0.00066 -0.00014 2.20793 A48 2.11474 0.00021 0.00129 -0.00201 -0.00072 2.11401 A49 2.08892 0.00024 -0.00010 0.00075 0.00065 2.08958 A50 2.07952 -0.00045 -0.00119 0.00126 0.00007 2.07959 A51 2.10601 0.00031 0.00074 -0.00077 -0.00002 2.10599 A52 2.09959 -0.00036 -0.00195 0.00262 0.00067 2.10026 A53 2.07744 0.00005 0.00117 -0.00180 -0.00063 2.07681 A54 2.08725 0.00033 0.00162 -0.00225 -0.00064 2.08662 A55 2.09999 0.00022 0.00210 -0.00299 -0.00088 2.09911 A56 2.09590 -0.00056 -0.00373 0.00525 0.00152 2.09742 A57 2.09126 0.00022 0.00098 -0.00126 -0.00028 2.09097 A58 2.09161 0.00058 0.00249 -0.00347 -0.00098 2.09063 A59 2.10031 -0.00080 -0.00347 0.00473 0.00126 2.10157 A60 2.08590 0.00056 0.00271 -0.00376 -0.00106 2.08484 A61 2.09596 -0.00057 -0.00361 0.00507 0.00147 2.09743 A62 2.10131 0.00002 0.00090 -0.00132 -0.00041 2.10090 A63 2.10733 0.00005 -0.00042 0.00082 0.00040 2.10773 A64 2.08410 -0.00032 -0.00235 0.00345 0.00111 2.08521 A65 2.09171 0.00027 0.00278 -0.00430 -0.00151 2.09020 A66 2.10279 -0.00145 -0.00215 0.00154 -0.00060 2.10219 A67 2.13525 0.00129 0.00099 -0.00027 0.00074 2.13599 A68 2.04473 0.00015 0.00090 -0.00107 -0.00015 2.04457 A69 2.09415 0.00006 0.00045 -0.00090 -0.00046 2.09369 A70 2.08817 -0.00006 -0.00167 0.00279 0.00113 2.08930 A71 2.10086 -0.00001 0.00119 -0.00186 -0.00066 2.10020 A72 2.06993 0.00006 0.00204 -0.00346 -0.00142 2.06851 A73 2.07762 -0.00015 -0.00035 0.00041 0.00006 2.07768 A74 2.13564 0.00009 -0.00169 0.00305 0.00135 2.13699 A75 2.06325 0.00001 0.00131 -0.00230 -0.00098 2.06227 A76 2.10125 -0.00011 -0.00283 0.00472 0.00188 2.10314 A77 2.11868 0.00010 0.00152 -0.00242 -0.00090 2.11778 A78 2.08208 0.00013 -0.00011 0.00040 0.00028 2.08237 A79 2.11857 0.00005 0.00154 -0.00250 -0.00097 2.11760 A80 2.08253 -0.00018 -0.00142 0.00211 0.00068 2.08321 A81 2.08154 0.00105 0.00176 -0.00178 -0.00002 2.08152 A82 2.05512 -0.00061 -0.00095 0.00097 0.00003 2.05515 A83 2.14650 -0.00044 -0.00084 0.00080 -0.00004 2.14646 A84 3.13617 0.00050 0.00451 -0.00098 0.00353 3.13969 A85 3.14387 -0.00013 -0.00225 0.00411 0.00186 3.14573 D1 0.00602 -0.00018 -0.00542 0.00887 0.00346 0.00948 D2 -3.13929 -0.00035 0.00237 -0.01373 -0.01139 3.13250 D3 0.00307 0.00017 0.00404 -0.00566 -0.00163 0.00144 D4 -3.11331 0.00009 0.00460 -0.00711 -0.00251 -3.11582 D5 1.28747 -0.00026 -0.04499 0.06065 0.01565 1.30311 D6 -0.82154 -0.00123 -0.04605 0.05853 0.01248 -0.80905 D7 -2.93003 -0.00110 -0.04585 0.06011 0.01426 -2.91577 D8 0.00799 0.00009 0.00202 -0.00239 -0.00036 0.00763 D9 3.05228 0.00013 -0.00259 0.00740 0.00481 3.05709 D10 -0.00940 -0.00014 -0.00228 0.00204 -0.00024 -0.00964 D11 -3.13786 -0.00015 -0.00735 0.01110 0.00376 -3.13410 D12 -3.04351 -0.00014 0.00350 -0.00981 -0.00631 -3.04983 D13 0.11121 -0.00015 -0.00156 -0.00075 -0.00231 0.10890 D14 -1.56738 -0.00010 -0.00994 0.01831 0.00837 -1.55901 D15 2.57370 0.00009 -0.00813 0.01519 0.00707 2.58077 D16 0.52684 0.00003 -0.01091 0.01967 0.00876 0.53561 D17 1.45600 0.00002 -0.01589 0.03091 0.01501 1.47100 D18 -0.68611 0.00022 -0.01408 0.02779 0.01371 -0.67240 D19 -2.73296 0.00015 -0.01686 0.03227 0.01540 -2.71756 D20 -0.00425 -0.00004 -0.00123 0.00208 0.00085 -0.00340 D21 3.12820 0.00001 -0.00025 0.00070 0.00045 3.12865 D22 -0.00113 -0.00003 -0.00007 -0.00091 -0.00098 -0.00211 D23 -3.13341 -0.00009 -0.00107 0.00050 -0.00057 -3.13398 D24 0.00626 0.00009 0.00138 -0.00070 0.00068 0.00694 D25 3.13404 0.00011 0.00672 -0.01022 -0.00350 3.13055 D26 -0.01344 0.00014 0.00521 -0.00949 -0.00429 -0.01772 D27 3.13189 0.00030 -0.00257 0.01310 0.01050 -3.14080 D28 0.01610 -0.00002 -0.00203 0.00505 0.00302 0.01911 D29 -3.13453 -0.00006 -0.00357 0.00626 0.00269 -3.13185 D30 0.95378 0.00038 -0.02363 0.02396 0.00033 0.95411 D31 3.07701 -0.00050 -0.02710 0.03125 0.00415 3.08116 D32 -1.09435 -0.00002 -0.02320 0.02490 0.00170 -1.09266 D33 3.07742 0.00036 -0.02146 0.02022 -0.00124 3.07618 D34 -1.08253 -0.00052 -0.02492 0.02751 0.00258 -1.07995 D35 1.02929 -0.00004 -0.02103 0.02115 0.00013 1.02941 D36 -1.10945 0.00046 -0.02036 0.01951 -0.00084 -1.11030 D37 1.01378 -0.00042 -0.02382 0.02680 0.00298 1.01675 D38 3.12560 0.00006 -0.01993 0.02045 0.00052 3.12612 D39 -0.99907 -0.00090 -0.02181 -0.06844 -0.09025 -1.08932 D40 1.12778 -0.00200 -0.02875 -0.06085 -0.08960 1.03817 D41 -3.09363 -0.00102 -0.02614 -0.05952 -0.08566 3.10390 D42 -3.11375 -0.00053 -0.02221 -0.06802 -0.09023 3.07921 D43 -0.98690 -0.00162 -0.02915 -0.06042 -0.08958 -1.07648 D44 1.07488 -0.00065 -0.02654 -0.05909 -0.08563 0.98925 D45 1.07519 -0.00045 -0.02400 -0.06585 -0.08983 0.98535 D46 -3.08115 -0.00154 -0.03093 -0.05826 -0.08919 3.11285 D47 -1.01936 -0.00057 -0.02833 -0.05692 -0.08524 -1.10461 D48 -0.04915 0.00020 0.00775 0.00617 0.01391 -0.03523 D49 3.12446 0.00053 0.01586 -0.00164 0.01422 3.13868 D50 2.02677 -0.00036 0.00858 0.00195 0.01052 2.03729 D51 -1.08281 -0.00003 0.01669 -0.00586 0.01083 -1.07198 D52 -2.15841 0.00118 0.01259 -0.00109 0.01149 -2.14692 D53 1.01520 0.00151 0.02070 -0.00890 0.01180 1.02700 D54 1.01366 -0.00068 -0.00984 0.01851 0.00866 1.02232 D55 3.10983 -0.00058 -0.00855 0.01690 0.00836 3.11819 D56 -1.08127 -0.00054 -0.00552 0.01201 0.00648 -1.07478 D57 -1.11345 0.00080 0.00012 0.00354 0.00366 -1.10979 D58 0.98272 0.00090 0.00142 0.00193 0.00335 0.98607 D59 3.07481 0.00094 0.00444 -0.00296 0.00148 3.07629 D60 3.09758 -0.00023 -0.00577 0.01029 0.00451 3.10210 D61 -1.08943 -0.00014 -0.00448 0.00868 0.00421 -1.08523 D62 1.00265 -0.00010 -0.00145 0.00379 0.00234 1.00499 D63 2.36742 -0.00010 -0.00916 0.00315 -0.00600 2.36142 D64 -0.77826 -0.00027 -0.00062 -0.02164 -0.02224 -0.80051 D65 -1.77589 -0.00031 -0.01637 0.01284 -0.00355 -1.77943 D66 1.36162 -0.00048 -0.00784 -0.01195 -0.01979 1.34183 D67 0.30643 -0.00033 -0.01099 0.00361 -0.00739 0.29904 D68 -2.83925 -0.00050 -0.00245 -0.02118 -0.02364 -2.86289 D69 -0.01124 -0.00012 -0.00207 0.00169 -0.00037 -0.01161 D70 3.14015 -0.00008 -0.00040 0.00037 -0.00002 3.14013 D71 3.10255 -0.00003 -0.00262 0.00317 0.00056 3.10311 D72 -0.02924 0.00001 -0.00094 0.00185 0.00091 -0.02833 D73 2.84862 0.00005 0.00052 -0.00006 0.00047 2.84908 D74 -0.28978 0.00004 -0.00051 0.00128 0.00077 -0.28901 D75 -0.30323 0.00000 -0.00123 0.00132 0.00009 -0.30315 D76 2.84155 -0.00001 -0.00226 0.00265 0.00039 2.84194 D77 3.13437 -0.00002 -0.00265 0.00430 0.00164 3.13601 D78 -0.02527 -0.00005 -0.00515 0.00779 0.00264 -0.02263 D79 -0.01040 -0.00000 -0.00163 0.00297 0.00135 -0.00906 D80 3.11315 -0.00004 -0.00412 0.00646 0.00234 3.11549 D81 -3.13795 0.00002 0.00271 -0.00426 -0.00155 -3.13950 D82 -0.00655 0.00006 0.00459 -0.00709 -0.00250 -0.00905 D83 0.00677 0.00001 0.00170 -0.00295 -0.00125 0.00552 D84 3.13817 0.00005 0.00358 -0.00578 -0.00220 3.13597 D85 0.00725 -0.00001 -0.00004 -0.00020 -0.00024 0.00701 D86 3.13921 -0.00002 -0.00069 0.00064 -0.00005 3.13916 D87 -3.11653 0.00003 0.00246 -0.00370 -0.00123 -3.11776 D88 0.01543 0.00002 0.00182 -0.00286 -0.00104 0.01439 D89 3.13778 0.00001 0.00169 -0.00295 -0.00126 3.13651 D90 -0.00040 0.00002 0.00167 -0.00265 -0.00098 -0.00138 D91 0.00579 0.00002 0.00230 -0.00374 -0.00144 0.00435 D92 -3.13238 0.00003 0.00228 -0.00344 -0.00116 -3.13354 D93 -3.14135 0.00000 -0.00162 0.00297 0.00135 -3.14000 D94 0.00521 -0.00003 -0.00286 0.00455 0.00168 0.00689 D95 -0.00317 -0.00001 -0.00160 0.00267 0.00107 -0.00210 D96 -3.13980 -0.00005 -0.00285 0.00425 0.00140 -3.13840 D97 -0.00007 -0.00000 -0.00010 0.00015 0.00006 -0.00001 D98 -3.13143 -0.00004 -0.00196 0.00295 0.00099 -3.13044 D99 3.13654 0.00003 0.00115 -0.00141 -0.00027 3.13627 D100 0.00518 -0.00001 -0.00072 0.00139 0.00067 0.00585 D101 -3.10508 0.00007 0.00333 -0.00331 0.00003 -3.10505 D102 0.03195 0.00011 -0.00059 0.00341 0.00283 0.03478 D103 0.00612 -0.00023 -0.00437 0.00411 -0.00025 0.00587 D104 -3.14004 -0.00019 -0.00828 0.01084 0.00255 -3.13749 D105 -0.02994 0.00036 -0.00138 0.00555 0.00418 -0.02576 D106 3.10357 -0.00013 -0.00421 0.00461 0.00042 3.10399 D107 -3.14053 0.00071 0.00656 -0.00206 0.00449 -3.13604 D108 -0.00702 0.00022 0.00373 -0.00300 0.00073 -0.00629 D109 3.13690 0.00011 0.00250 -0.00280 -0.00030 3.13660 D110 -0.00124 0.00008 0.00221 -0.00278 -0.00056 -0.00180 D111 -0.00009 0.00007 0.00647 -0.00959 -0.00312 -0.00321 D112 -3.13823 0.00003 0.00618 -0.00957 -0.00338 3.14157 D113 -3.14126 0.00007 0.00057 0.00007 0.00063 -3.14062 D114 0.00226 -0.00007 -0.00173 0.00198 0.00025 0.00251 D115 -0.00313 0.00010 0.00086 0.00004 0.00090 -0.00223 D116 3.14039 -0.00004 -0.00143 0.00195 0.00051 3.14090 D117 0.00236 -0.00012 -0.00158 0.00116 -0.00042 0.00194 D118 -3.13908 -0.00023 -0.00194 0.00027 -0.00168 -3.14075 D119 -3.14118 0.00003 0.00074 -0.00076 -0.00002 -3.14120 D120 0.00057 -0.00008 0.00038 -0.00166 -0.00128 -0.00071 D121 3.13642 -0.00052 -0.00352 -0.00058 -0.00411 3.13231 D122 0.00279 -0.00005 -0.00075 0.00035 -0.00040 0.00239 D123 -0.00533 -0.00041 -0.00317 0.00029 -0.00287 -0.00820 D124 -3.13896 0.00006 -0.00040 0.00123 0.00084 -3.13812 Item Value Threshold Converged? Maximum Force 0.003554 0.000002 NO RMS Force 0.000711 0.000001 NO Maximum Displacement 0.463757 0.000006 NO RMS Displacement 0.119148 0.000004 NO Predicted change in Energy=-4.281514D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995023 7.967635 6.729506 2 9 0 -2.010865 10.773295 2.794141 3 9 0 2.497697 9.424570 0.088243 4 8 0 1.056664 8.437567 4.559349 5 7 0 1.076468 11.225384 5.068556 6 7 0 2.106089 10.973928 5.904873 7 7 0 2.688139 12.543027 4.385649 8 7 0 -0.525427 7.363401 6.496488 9 7 0 3.813992 4.207423 11.899640 10 6 0 3.045902 11.788271 5.457259 11 6 0 1.440566 12.153378 4.168953 12 6 0 -0.147912 10.460160 5.139441 13 6 0 -0.079436 9.200495 4.229165 14 6 0 -1.386665 8.358813 4.404758 15 6 0 -1.399977 7.152573 3.458784 16 6 0 -1.514758 7.889678 5.827760 17 6 0 -2.202952 7.261949 8.075377 18 6 0 -0.887882 7.011982 7.777502 19 6 0 3.015960 4.686361 11.200578 20 6 0 0.111242 6.416378 8.671080 21 6 0 -0.095770 6.363886 10.059157 22 6 0 0.851665 5.793040 10.893935 23 6 0 2.033447 5.270094 10.344796 24 6 0 2.256905 5.321573 8.960588 25 6 0 1.299104 5.891633 8.136201 26 6 0 0.076214 9.643427 2.783392 27 6 0 1.223393 9.311512 2.061813 28 6 0 1.374393 9.757757 0.756962 29 6 0 0.416453 10.534246 0.120147 30 6 0 -0.734644 10.868117 0.827465 31 6 0 -0.883805 10.420796 2.131731 32 1 0 4.019377 11.844426 5.926330 33 1 0 0.773015 12.517425 3.401538 34 1 0 0.836915 7.995403 5.406591 35 1 0 -2.238779 9.002608 4.175199 36 1 0 -2.744215 7.052575 8.987700 37 1 0 -0.995503 6.785269 10.495396 38 1 0 0.686174 5.757921 11.965659 39 1 0 3.170345 4.913556 8.539967 40 1 0 1.462041 5.924693 7.064444 41 1 0 1.993052 8.706964 2.525640 42 1 0 0.567321 10.866686 -0.901350 43 1 0 -1.516703 11.471816 0.379543 44 1 0 -0.982971 11.101339 4.859012 45 1 0 -0.275479 10.159350 6.179396 46 1 0 -0.532251 6.515292 3.644961 47 1 0 -2.306707 6.562139 3.609595 48 1 0 -1.374167 7.483201 2.417047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.932281 0.000000 3 F 8.740652 5.428450 0.000000 4 O 4.620237 4.240439 4.800160 0.000000 5 N 5.472543 3.861214 5.483278 2.834010 0.000000 6 N 5.978223 5.163934 6.032168 3.056935 1.350102 7 N 7.663303 5.267398 5.313073 4.421164 2.190897 8 N 2.553096 5.247978 7.379248 2.722013 4.418141 9 N 9.339816 12.647124 12.979228 8.909369 10.169048 10 C 7.260071 5.804589 5.891854 3.998816 2.084850 11 C 6.614479 3.963220 5.021565 3.755935 1.342768 12 C 4.104513 3.011491 5.795368 2.424541 1.445580 13 C 4.033893 2.874615 4.882525 1.407766 2.478078 14 C 2.853820 2.968743 5.903931 2.449482 3.837302 15 C 3.729091 3.731563 5.631552 2.982874 5.031097 16 C 1.735052 4.214762 7.169222 2.919120 4.291594 17 C 1.713691 6.344911 9.516687 4.936560 5.958556 18 C 2.540002 6.343694 8.741134 4.021201 5.380503 19 C 8.178580 11.532039 12.091452 7.875044 9.171813 20 C 3.978064 7.617380 9.402631 4.678179 6.085753 21 C 4.697260 8.711540 10.747696 5.989670 7.065012 22 C 6.071930 9.929938 11.517830 6.867498 7.968434 23 C 6.755188 10.181065 11.075743 6.667713 8.013739 24 C 6.289843 9.271473 9.778091 5.524572 7.169124 25 C 4.972736 7.957646 8.870620 4.397093 6.157022 26 C 5.273764 2.373313 3.629780 2.359959 2.953824 27 C 6.433381 3.624022 2.351937 2.651276 3.567212 28 C 7.613646 4.079385 1.349077 4.037573 4.564267 29 C 7.868246 3.619291 2.358807 4.951005 5.039846 30 C 6.953862 2.346390 3.616394 4.800346 4.625433 31 C 5.622701 1.353996 4.074661 3.686725 3.621460 32 H 8.054589 6.879080 6.500344 4.717308 3.127252 33 H 6.780418 3.340794 4.849557 4.250439 2.130822 34 H 4.053964 4.759352 5.752003 0.980621 3.256445 35 H 2.857894 2.257122 6.270204 3.365529 4.090193 36 H 2.449424 7.262350 10.597373 5.997931 6.882561 37 H 4.424703 8.731818 11.290579 6.494469 7.311517 38 H 6.771362 10.795589 12.561804 7.884871 8.809966 39 H 7.114557 9.705462 9.603819 5.721155 7.501613 40 H 4.914388 7.335224 7.873316 3.571326 5.677109 41 H 6.565058 4.513664 2.590469 2.255076 3.694454 42 H 8.906444 4.506930 2.604869 5.996608 6.002305 43 H 7.401807 2.561721 4.515692 5.770587 5.363964 44 H 4.167397 2.329779 6.138960 3.368322 2.073786 45 H 3.535839 3.853368 6.732945 2.713614 2.048940 46 H 4.205825 4.587024 5.504064 2.656294 5.176830 47 H 3.490421 4.299573 6.608761 3.966299 5.943088 48 H 4.632402 3.372285 4.917679 3.377752 5.200004 6 7 8 9 10 6 N 0.000000 7 N 2.260287 0.000000 8 N 4.506749 6.450672 0.000000 9 N 9.199987 11.278737 7.614776 0.000000 10 C 1.321651 1.358675 5.780472 9.978151 0.000000 11 C 2.201691 1.324848 5.676833 11.337322 2.090487 12 C 2.435234 3.598573 3.402059 10.024654 3.473519 13 C 3.275604 4.342405 2.952046 9.946142 4.239403 14 C 4.613946 5.840552 2.471419 10.022681 5.702332 15 C 5.733986 6.828526 3.168111 10.349272 6.726770 16 C 4.757003 6.434103 1.304967 8.878192 6.011315 17 C 6.087504 8.088674 2.305921 7.756206 7.408954 18 C 5.307317 7.408444 1.376904 6.853115 6.608412 19 C 8.270783 10.405668 6.468109 1.164012 9.133660 20 C 5.692326 7.908296 2.455820 5.386412 6.913618 21 C 6.584735 8.838587 3.725083 4.829487 7.776343 22 C 7.301090 9.554723 4.868260 3.507279 8.385399 23 C 7.228549 9.425265 5.073386 2.591746 8.209733 24 C 6.427228 8.559523 4.240545 3.507688 7.396892 25 C 5.608901 7.761257 2.860712 4.829565 6.708083 26 C 3.954019 4.218657 4.398587 11.252871 4.535302 27 C 4.279239 4.241272 5.149743 11.381818 4.580931 28 C 5.339984 4.759310 6.502646 12.685311 5.386067 29 C 6.042454 5.233572 7.183253 13.795957 6.080407 30 C 5.819024 5.213583 6.668180 13.698467 6.047662 31 C 4.845825 4.726817 5.341086 12.493492 5.326511 32 H 2.102117 2.152658 6.407800 9.697754 1.082052 33 H 3.228956 2.153331 6.150498 12.268718 3.150186 34 H 3.275774 5.015001 1.855607 8.085262 4.389537 35 H 5.075012 6.070698 3.318276 10.922309 6.109946 36 H 6.957462 8.990796 3.350488 7.719090 8.271413 37 H 6.945332 9.167879 4.067736 5.634574 8.169810 38 H 8.121330 10.368320 5.827295 3.491653 9.181105 39 H 6.693614 8.700558 4.882241 3.492894 7.535269 40 H 5.220553 7.244419 2.518429 5.644450 6.282771 41 H 4.070763 4.319509 4.890351 10.556210 4.381476 42 H 6.978823 5.938043 8.258033 14.790267 6.886551 43 H 6.625843 5.905682 7.434966 14.625333 6.833792 44 H 3.263794 3.972353 4.106440 10.959351 4.130568 45 H 2.531949 4.205053 2.824952 9.212513 3.769142 46 H 5.652209 6.874091 2.974986 9.610193 6.625097 47 H 6.648680 7.830822 3.485560 10.570359 7.705630 48 H 6.038400 6.780823 4.168519 11.294569 6.878482 11 12 13 14 15 11 C 0.000000 12 C 2.516366 0.000000 13 C 3.321679 1.555651 0.000000 14 C 4.737886 2.547533 1.564644 0.000000 15 C 5.794918 3.915662 2.555640 1.532990 0.000000 16 C 5.446533 2.991559 2.516724 1.503806 2.483656 17 C 7.243028 4.803276 4.802148 3.916999 4.687180 18 C 6.699048 4.404185 4.246630 3.665807 4.351244 19 C 10.376992 8.948979 8.863379 8.891186 9.247598 20 C 7.412788 5.375110 5.245786 4.921208 5.476659 21 C 8.400777 6.402014 6.483473 6.133382 6.774061 22 C 9.275025 7.476320 7.543000 7.328215 7.886678 23 C 9.266723 7.667518 7.570553 7.518073 7.921445 24 C 8.384494 6.840277 6.549114 6.576931 6.855304 25 C 7.414076 5.652068 5.302252 5.217663 5.545560 26 C 3.175074 2.503648 1.520091 2.533590 2.973154 27 C 3.544490 3.559729 2.531225 3.634478 3.673502 28 C 4.169540 4.692218 3.805305 4.784026 4.667328 29 C 4.479200 5.051467 4.348429 5.132411 5.087400 30 C 4.189151 4.370793 3.844714 4.418005 4.601280 31 C 3.543278 3.096677 2.556437 3.109870 3.564938 32 H 3.135936 4.461131 5.164398 6.609839 7.581007 33 H 1.080316 2.846183 3.523303 4.792152 5.788507 34 H 4.380057 2.667636 1.917884 2.465775 3.083505 35 H 4.844066 2.725058 2.169063 1.092367 2.153943 36 H 8.170123 5.758604 5.861592 4.955053 5.690859 37 H 8.647249 6.550533 6.777769 6.302771 7.057791 38 H 10.112349 8.330906 8.502400 8.260056 8.869272 39 H 8.632087 7.303371 6.893615 7.052382 7.191624 40 H 6.868832 5.183440 4.598460 4.594997 4.764411 41 H 3.857912 3.806492 2.727778 3.882626 3.847016 42 H 5.303405 6.096555 5.432925 6.185650 6.056044 43 H 4.854853 5.055064 4.695128 5.090192 5.305772 44 H 2.730660 1.089529 2.196882 2.809050 4.210378 45 H 3.311018 1.090076 2.182027 2.761523 4.207961 46 H 5.996215 4.235938 2.785076 2.169306 1.092583 47 H 6.754028 4.711199 3.507923 2.169516 1.092482 48 H 5.727343 4.216327 2.812329 2.172061 1.093251 16 17 18 19 20 16 C 0.000000 17 C 2.432989 0.000000 18 C 2.228187 1.371358 0.000000 19 C 7.723718 6.605875 5.689108 0.000000 20 C 3.591512 2.534827 1.466791 4.222405 0.000000 21 C 4.716597 3.030201 2.500684 3.714808 1.404410 22 C 5.971765 4.408248 3.771472 2.450090 2.424430 23 C 6.313129 5.202387 4.261378 1.427739 2.794667 24 C 5.534909 4.943581 3.761232 2.448921 2.426166 25 C 4.151976 3.761099 2.483295 3.713581 1.404446 26 C 3.856813 6.234672 5.726702 10.201159 6.714160 27 C 4.868412 7.218275 6.512635 10.398190 7.300760 28 C 6.127798 8.519721 7.870524 11.725311 8.682950 29 C 6.580287 8.991935 8.528935 12.795748 9.495707 30 C 5.872191 8.227552 7.949608 12.644470 9.058466 31 C 4.523858 6.858964 6.595055 11.416475 7.732306 32 H 6.802675 8.020902 7.131657 8.947761 7.229860 33 H 5.704078 7.636830 7.226171 11.277474 8.088807 34 H 2.391428 4.111103 3.092452 7.019137 3.698217 35 H 2.119853 4.271131 4.331755 9.777434 5.694219 36 H 3.492495 1.081266 2.216348 6.608738 2.942555 37 H 4.824538 2.746207 2.729456 4.581979 2.165432 38 H 6.860196 5.073800 4.646610 2.676097 3.408572 39 H 6.177666 5.882441 4.631841 2.674753 3.410831 40 H 3.775167 4.030188 2.685663 4.588653 2.155850 41 H 4.886377 7.105920 6.225335 9.615931 6.823080 42 H 7.647127 10.062314 9.607228 13.807567 10.566204 43 H 6.520337 8.798851 8.661139 13.552942 9.846687 44 H 3.396474 5.155023 5.024884 9.867059 6.138243 45 H 2.609765 3.962932 3.582583 8.124005 4.513079 46 H 2.760230 4.793467 4.177448 8.545299 5.068110 47 H 2.703664 4.521472 4.425706 9.458983 5.611270 48 H 3.437725 5.722983 5.403054 10.210090 6.515940 21 22 23 24 25 21 C 0.000000 22 C 1.385768 0.000000 23 C 2.410713 1.404149 0.000000 24 C 2.797919 2.436147 1.403074 0.000000 25 C 2.422077 2.795535 2.409038 1.386350 0.000000 26 C 7.982589 9.011532 8.951628 7.848031 6.650112 27 C 8.624743 9.514421 9.251868 8.036221 6.971334 28 C 10.010523 10.897267 10.606603 9.367926 8.331011 29 C 10.790653 11.778920 11.613330 10.426535 9.305378 30 C 10.291764 11.384490 11.383312 10.288888 9.072990 31 C 8.939999 10.060029 10.123958 9.082919 7.831479 32 H 8.003187 8.445754 8.166309 7.406796 6.907906 33 H 9.107399 10.067748 10.115401 9.213320 8.160572 34 H 5.017780 5.912830 5.765836 4.668686 3.477102 35 H 6.795315 8.061860 8.381379 7.527360 6.155024 36 H 2.938805 4.260342 5.276836 5.292287 4.292000 37 H 1.085075 2.134334 3.390129 3.882808 3.410221 38 H 2.147878 1.084994 2.163403 3.418779 3.880504 39 H 3.883156 3.419200 2.162652 1.085251 2.149698 40 H 3.404111 3.880063 3.393482 2.142644 1.084576 41 H 8.161315 8.934320 8.541248 7.275922 6.315540 42 H 11.867923 12.843344 12.647023 11.439440 10.342340 43 H 11.036527 12.182369 12.262594 11.211599 9.961575 44 H 7.090281 8.244041 8.555468 7.792651 6.564211 45 H 5.430505 6.523955 6.825432 6.127976 4.951950 46 H 6.430813 7.415153 7.281560 6.120478 4.890199 47 H 6.820880 7.976743 8.115988 7.141336 5.825943 48 H 7.828730 8.925727 8.908360 7.789431 6.510621 26 27 28 29 30 26 C 0.000000 27 C 1.395300 0.000000 28 C 2.409306 1.387289 0.000000 29 C 2.828816 2.432344 1.387846 0.000000 30 C 2.446019 2.789363 2.384514 1.391688 0.000000 31 C 1.396639 2.382369 2.725632 2.397919 1.386887 32 H 5.501908 5.400710 6.170291 6.957686 7.039342 33 H 3.021176 3.503653 3.869264 3.850670 3.408681 34 H 3.189957 3.615114 5.001382 5.879542 5.629448 35 H 2.776143 4.067979 5.030865 5.083269 4.117022 36 H 7.291143 8.295337 9.593017 10.037199 9.229636 37 H 8.294133 9.079137 10.454147 11.121792 10.497933 38 H 9.989156 10.535785 11.920873 12.775061 12.336620 39 H 8.067433 8.068402 9.341675 10.491399 10.497068 40 H 5.837543 6.045975 7.381354 8.400268 8.256075 41 H 2.148875 1.083046 2.148285 3.407495 3.872300 42 H 3.913422 3.410181 2.151996 1.084773 2.164235 43 H 3.414511 3.873639 3.382142 2.164121 1.084759 44 H 2.748741 3.986959 4.918251 4.973613 4.045916 45 H 3.452928 4.463176 5.682090 6.110141 5.418151 46 H 3.301175 3.661624 4.742300 5.429213 5.189059 47 H 3.981866 4.734584 5.648007 5.947226 5.362189 48 H 2.627620 3.196283 3.934980 4.217932 3.793866 31 32 33 34 35 31 C 0.000000 32 H 6.361360 0.000000 33 H 2.958600 4.167298 0.000000 34 H 4.423586 5.021271 4.947020 0.000000 35 H 2.832485 7.092736 4.692909 3.462757 0.000000 36 H 7.861955 8.836288 8.569755 5.151481 5.217112 37 H 9.120330 8.462886 9.290215 5.542392 6.812284 38 H 10.996061 9.199416 10.910665 6.931840 8.931663 39 H 9.371836 7.455797 9.485224 4.976014 8.064128 40 H 7.074573 6.548168 7.573359 2.725270 5.614033 41 H 3.371749 5.051173 4.095766 3.184784 4.551576 42 H 3.391779 7.712968 4.613252 6.935926 6.092646 43 H 2.139011 7.845628 3.933009 6.549518 4.585345 44 H 2.812656 5.168640 2.685707 3.641245 2.539551 45 H 4.101464 4.620531 3.791616 2.552904 3.034700 46 H 4.203143 7.370321 6.147241 2.677440 3.062700 47 H 4.370122 8.560909 6.707713 3.894330 2.506075 48 H 2.991876 7.773394 5.560847 3.753480 2.479365 36 37 38 39 40 36 H 0.000000 37 H 2.324348 0.000000 38 H 4.723551 2.458689 0.000000 39 H 6.305385 4.968027 4.315022 0.000000 40 H 4.760632 4.307150 4.965047 2.473432 0.000000 41 H 8.181498 8.725903 9.975908 7.207502 5.350116 42 H 11.104369 12.205990 13.844620 11.460975 9.416883 43 H 9.753812 11.160908 13.104936 11.470472 9.183213 44 H 6.044876 7.099115 9.046689 8.311926 6.135118 45 H 4.861407 5.525460 7.333361 6.705547 4.662039 46 H 5.807436 6.871386 8.443470 6.343174 4.002358 47 H 5.418113 7.013080 8.912234 7.551456 5.152260 48 H 6.725767 8.117279 9.919555 8.046478 5.663154 41 42 43 44 45 41 H 0.000000 42 H 4.294342 0.000000 43 H 4.956665 2.519926 0.000000 44 H 4.475977 5.969944 4.526342 0.000000 45 H 4.539338 7.165724 6.074661 1.769549 0.000000 46 H 3.526111 6.388477 6.016580 4.765385 4.446173 47 H 4.925765 6.865697 5.929779 4.890567 4.865151 48 H 3.584348 5.121436 4.481160 4.382596 4.745963 46 47 48 46 H 0.000000 47 H 1.775427 0.000000 48 H 1.775793 1.772049 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308342 0.0733113 0.0659005 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3130.3171746894 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3130.2628754221 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-38177.chk" B after Tr= -0.038030 0.000158 -0.004589 Rot= 0.999999 -0.000343 -0.000573 0.001053 Ang= -0.14 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40208763. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2923. Iteration 1 A*A^-1 deviation from orthogonality is 3.48D-15 for 3507 3332. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2923. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 1348 737. Error on total polarization charges = 0.01046 SCF Done: E(RAPFD) = -1794.26341961 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 -0.000539550 0.001057764 -0.000334242 2 9 -0.001005154 0.000620181 0.000465562 3 9 -0.001785495 0.000518913 0.000798518 4 8 -0.003193093 0.000448687 0.000743997 5 7 -0.000011308 -0.001603417 0.001682168 6 7 -0.000442254 -0.001459855 0.000915272 7 7 -0.001727388 -0.000160111 -0.000709047 8 7 -0.000354439 0.001276671 0.000391116 9 7 -0.000868445 0.000708902 -0.000918422 10 6 -0.002466054 0.000251560 -0.001388160 11 6 0.002972879 0.001898456 0.000233581 12 6 0.001896239 -0.000253822 -0.000433022 13 6 0.000812718 0.000012299 0.000513749 14 6 0.000923049 -0.000087121 0.000378389 15 6 -0.000071437 -0.000346535 0.000327197 16 6 0.000665730 -0.000544904 -0.000839320 17 6 -0.000020320 -0.000336576 -0.000063197 18 6 0.000576340 -0.000034339 -0.000198155 19 6 0.001361196 -0.001244256 0.001667340 20 6 0.000529261 -0.000112901 0.000201856 21 6 0.000640037 -0.000425068 -0.001086639 22 6 0.000460599 -0.000083541 -0.001287113 23 6 0.000071663 0.000147383 -0.000021293 24 6 -0.001291895 0.000457443 0.000932619 25 6 -0.000889351 0.000251899 0.000280701 26 6 0.000278067 -0.000094571 -0.000758793 27 6 -0.000307717 -0.000021797 0.000367845 28 6 0.001712940 -0.000343623 -0.000954180 29 6 0.000124494 -0.000166688 -0.000038028 30 6 0.000060049 -0.000140227 0.000277649 31 6 0.000975779 0.000166819 -0.000394342 32 1 -0.000320249 -0.000046615 -0.000175966 33 1 0.000201751 0.000021719 -0.000503375 34 1 0.001450989 -0.000659097 -0.000993403 35 1 -0.000268853 0.000370262 -0.000082702 36 1 0.000161694 -0.000129116 -0.000127258 37 1 -0.000203836 0.000292015 -0.000177238 38 1 0.000480559 -0.000199373 0.000081490 39 1 0.000075153 -0.000004826 0.000431139 40 1 -0.000347767 0.000385340 -0.000174619 41 1 -0.000011033 0.000220419 0.000219928 42 1 0.000224509 -0.000106362 0.000118835 43 1 -0.000188530 0.000012062 0.000130008 44 1 -0.000447807 0.000358434 -0.000693150 45 1 0.000033605 -0.000494825 0.000874524 46 1 0.000188798 0.000273982 0.000045817 47 1 -0.000184994 -0.000445769 0.000033432 48 1 0.000068872 -0.000205872 0.000238932 ------------------------------------------------------------------- Cartesian Forces: Max 0.003193093 RMS 0.000792489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003288394 RMS 0.000621656 Search for a local minimum. Step number 4 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.53D-04 DEPred=-4.28D-04 R= 3.57D-01 Trust test= 3.57D-01 RLast= 2.74D-01 DXMaxT set to 1.50D-01 ITU= 0 -1 0 0 Eigenvalues --- 0.00245 0.00331 0.00509 0.00636 0.00822 Eigenvalues --- 0.01139 0.01204 0.01297 0.01495 0.01659 Eigenvalues --- 0.01702 0.01723 0.01759 0.01802 0.01898 Eigenvalues --- 0.02015 0.02066 0.02083 0.02127 0.02135 Eigenvalues --- 0.02168 0.02170 0.02176 0.02182 0.02199 Eigenvalues --- 0.02204 0.02209 0.02217 0.02226 0.02231 Eigenvalues --- 0.02242 0.02247 0.02276 0.02350 0.02390 Eigenvalues --- 0.02472 0.02525 0.02558 0.04350 0.04550 Eigenvalues --- 0.04966 0.05389 0.05564 0.05596 0.05633 Eigenvalues --- 0.05905 0.06710 0.07478 0.09427 0.12428 Eigenvalues --- 0.15420 0.15996 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16054 0.16352 0.16411 Eigenvalues --- 0.17516 0.19005 0.20845 0.21843 0.22042 Eigenvalues --- 0.22343 0.22636 0.23233 0.23497 0.23722 Eigenvalues --- 0.23727 0.24315 0.24618 0.24927 0.24985 Eigenvalues --- 0.24994 0.24999 0.25000 0.25000 0.25112 Eigenvalues --- 0.26329 0.27349 0.28648 0.29177 0.29832 Eigenvalues --- 0.30559 0.31506 0.33309 0.34358 0.34442 Eigenvalues --- 0.34460 0.34581 0.34693 0.34801 0.35283 Eigenvalues --- 0.35357 0.35362 0.35392 0.35423 0.35440 Eigenvalues --- 0.35634 0.35866 0.35889 0.35950 0.36117 Eigenvalues --- 0.38207 0.40858 0.41361 0.41752 0.42343 Eigenvalues --- 0.42821 0.43042 0.44672 0.45354 0.46278 Eigenvalues --- 0.46564 0.46742 0.46848 0.46888 0.47541 Eigenvalues --- 0.47748 0.47887 0.48210 0.49579 0.52138 Eigenvalues --- 0.52614 0.53531 0.54317 0.55955 0.59593 Eigenvalues --- 0.63342 0.64097 1.26156 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-4.90718726D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.39490 0.28240 0.24663 0.07608 Iteration 1 RMS(Cart)= 0.05867107 RMS(Int)= 0.00030877 Iteration 2 RMS(Cart)= 0.00095658 RMS(Int)= 0.00000572 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000572 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27877 0.00006 0.00276 -0.00107 0.00168 3.28045 R2 3.23841 0.00060 0.00128 0.00050 0.00178 3.24019 R3 2.55868 0.00123 0.00200 0.00031 0.00232 2.56100 R4 2.54939 -0.00201 -0.00409 -0.00017 -0.00426 2.54513 R5 2.66029 -0.00135 -0.00385 0.00004 -0.00381 2.65648 R6 1.85311 -0.00089 -0.00354 0.00049 -0.00305 1.85006 R7 2.55132 -0.00148 -0.00001 -0.00136 -0.00138 2.54995 R8 2.53746 0.00174 0.00232 0.00092 0.00324 2.54070 R9 2.73175 -0.00209 -0.00386 -0.00072 -0.00459 2.72716 R10 2.49756 -0.00013 -0.00029 -0.00005 -0.00034 2.49722 R11 2.56752 -0.00032 -0.00035 -0.00021 -0.00056 2.56697 R12 2.50360 -0.00329 -0.00287 -0.00172 -0.00460 2.49900 R13 2.46603 -0.00079 -0.00153 0.00004 -0.00149 2.46454 R14 2.60197 -0.00077 -0.00062 -0.00039 -0.00101 2.60096 R15 2.19966 -0.00144 -0.00066 -0.00026 -0.00092 2.19874 R16 2.04478 -0.00037 -0.00023 -0.00048 -0.00071 2.04407 R17 2.04150 0.00024 0.00036 0.00009 0.00046 2.04196 R18 2.93975 -0.00132 -0.00057 -0.00103 -0.00161 2.93815 R19 2.05891 0.00073 0.00077 0.00070 0.00147 2.06038 R20 2.05995 0.00097 0.00096 0.00040 0.00135 2.06130 R21 2.95675 -0.00155 -0.00188 -0.00034 -0.00222 2.95453 R22 2.87255 -0.00002 0.00096 -0.00101 -0.00005 2.87250 R23 2.89693 0.00017 -0.00017 0.00026 0.00009 2.89702 R24 2.84178 -0.00167 -0.00173 -0.00098 -0.00272 2.83906 R25 2.06428 0.00045 0.00072 0.00019 0.00091 2.06519 R26 2.06468 -0.00000 -0.00021 -0.00006 -0.00027 2.06441 R27 2.06449 0.00040 0.00030 0.00041 0.00071 2.06520 R28 2.06594 -0.00029 -0.00000 -0.00024 -0.00024 2.06570 R29 2.59149 0.00020 0.00011 0.00009 0.00020 2.59169 R30 2.04330 -0.00016 -0.00014 -0.00020 -0.00034 2.04296 R31 2.77183 -0.00010 -0.00010 0.00011 0.00001 2.77184 R32 2.69804 0.00101 0.00096 0.00074 0.00170 2.69973 R33 2.65395 -0.00116 -0.00098 -0.00078 -0.00176 2.65219 R34 2.65402 -0.00152 -0.00104 -0.00108 -0.00212 2.65189 R35 2.61872 0.00033 -0.00020 0.00040 0.00020 2.61892 R36 2.05049 0.00021 0.00041 0.00012 0.00053 2.05103 R37 2.65346 -0.00119 -0.00064 -0.00100 -0.00164 2.65182 R38 2.05034 0.00001 0.00021 -0.00007 0.00014 2.05048 R39 2.65143 -0.00084 -0.00071 -0.00061 -0.00132 2.65011 R40 2.61982 0.00048 -0.00009 0.00050 0.00042 2.62024 R41 2.05083 -0.00010 0.00013 -0.00019 -0.00006 2.05077 R42 2.04955 0.00013 0.00015 0.00002 0.00017 2.04972 R43 2.63674 -0.00057 -0.00012 -0.00060 -0.00072 2.63602 R44 2.63927 0.00013 -0.00021 0.00024 0.00003 2.63929 R45 2.62160 -0.00004 0.00053 -0.00030 0.00023 2.62182 R46 2.04666 -0.00004 -0.00009 0.00005 -0.00004 2.04662 R47 2.62265 -0.00030 0.00042 -0.00039 0.00003 2.62268 R48 2.62991 0.00025 -0.00011 0.00028 0.00018 2.63009 R49 2.04992 -0.00011 0.00000 -0.00014 -0.00014 2.04978 R50 2.62084 -0.00033 -0.00031 -0.00016 -0.00047 2.62037 R51 2.04990 0.00009 0.00013 0.00006 0.00019 2.05009 A1 1.56614 -0.00068 -0.00106 -0.00058 -0.00166 1.56448 A2 1.84020 0.00294 0.00517 0.00384 0.00901 1.84922 A3 1.91446 0.00077 -0.00093 0.00232 0.00139 1.91585 A4 2.11409 -0.00065 -0.00294 -0.00102 -0.00395 2.11014 A5 2.25023 -0.00012 0.00332 -0.00106 0.00227 2.25250 A6 1.79030 -0.00206 0.00040 -0.00465 -0.00425 1.78604 A7 1.78604 -0.00082 0.00120 -0.00333 -0.00213 1.78391 A8 1.96072 0.00020 0.00004 0.00052 0.00054 1.96127 A9 2.00662 0.00196 -0.00051 0.00510 0.00458 2.01121 A10 2.12339 -0.00099 0.00054 -0.00270 -0.00216 2.12123 A11 2.15313 -0.00098 -0.00002 -0.00239 -0.00242 2.15072 A12 1.92732 0.00015 -0.00015 0.00054 0.00038 1.92770 A13 2.14272 0.00026 -0.00032 0.00112 0.00080 2.14352 A14 2.21300 -0.00041 0.00053 -0.00166 -0.00112 2.21188 A15 1.94192 0.00039 -0.00172 0.00204 0.00032 1.94224 A16 1.90183 -0.00002 0.00354 -0.00110 0.00244 1.90427 A17 1.86709 -0.00012 -0.00109 -0.00116 -0.00225 1.86484 A18 1.93869 -0.00031 -0.00246 -0.00016 -0.00262 1.93607 A19 1.91765 -0.00023 0.00101 -0.00102 -0.00001 1.91764 A20 1.89468 0.00030 0.00085 0.00136 0.00221 1.89689 A21 1.91464 0.00086 0.00232 -0.00049 0.00184 1.91649 A22 1.93521 -0.00050 -0.00523 0.00147 -0.00376 1.93145 A23 1.87377 -0.00054 0.00022 -0.00148 -0.00127 1.87250 A24 1.91043 -0.00108 -0.00051 0.00046 -0.00004 1.91039 A25 1.90191 -0.00009 -0.00049 0.00018 -0.00030 1.90161 A26 1.92734 0.00137 0.00378 -0.00020 0.00357 1.93091 A27 1.94044 0.00081 -0.00126 0.00103 -0.00022 1.94022 A28 1.92323 -0.00177 -0.00715 0.00041 -0.00673 1.91649 A29 1.88715 0.00037 0.00311 -0.00058 0.00252 1.88967 A30 1.91528 0.00053 0.00101 -0.00156 -0.00052 1.91476 A31 1.90423 -0.00005 0.00337 0.00068 0.00405 1.90828 A32 1.89259 0.00010 0.00104 0.00002 0.00105 1.89364 A33 1.92507 -0.00052 -0.00261 -0.00022 -0.00283 1.92224 A34 1.92547 0.00038 0.00193 0.00075 0.00268 1.92814 A35 1.92819 0.00020 0.00004 -0.00006 -0.00002 1.92817 A36 1.89695 0.00004 0.00091 -0.00025 0.00066 1.89761 A37 1.89655 0.00000 -0.00109 -0.00042 -0.00151 1.89504 A38 1.89081 -0.00011 0.00085 0.00018 0.00103 1.89184 A39 1.98077 0.00053 0.00048 0.00042 0.00092 1.98169 A40 2.15370 0.00007 -0.00176 0.00089 -0.00083 2.15287 A41 2.14856 -0.00059 0.00135 -0.00133 0.00006 2.14861 A42 1.92591 0.00021 -0.00006 0.00078 0.00072 1.92664 A43 2.10717 0.00003 0.00152 -0.00042 0.00109 2.10826 A44 2.24979 -0.00024 -0.00147 -0.00030 -0.00177 2.24803 A45 1.99106 -0.00025 0.00063 -0.00111 -0.00048 1.99058 A46 2.08416 -0.00021 -0.00090 0.00054 -0.00036 2.08379 A47 2.20793 0.00046 0.00026 0.00056 0.00082 2.20875 A48 2.11401 0.00048 0.00098 0.00033 0.00132 2.11533 A49 2.08958 -0.00012 -0.00051 0.00037 -0.00014 2.08944 A50 2.07959 -0.00036 -0.00047 -0.00070 -0.00117 2.07841 A51 2.10599 0.00028 0.00029 0.00047 0.00076 2.10675 A52 2.10026 -0.00045 -0.00116 -0.00073 -0.00189 2.09837 A53 2.07681 0.00017 0.00085 0.00025 0.00110 2.07792 A54 2.08662 0.00047 0.00101 0.00054 0.00155 2.08817 A55 2.09911 0.00030 0.00136 0.00059 0.00196 2.10107 A56 2.09742 -0.00077 -0.00238 -0.00114 -0.00351 2.09391 A57 2.09097 0.00036 0.00053 0.00049 0.00103 2.09200 A58 2.09063 0.00072 0.00158 0.00076 0.00234 2.09297 A59 2.10157 -0.00109 -0.00211 -0.00126 -0.00337 2.09820 A60 2.08484 0.00077 0.00170 0.00091 0.00261 2.08745 A61 2.09743 -0.00081 -0.00230 -0.00114 -0.00344 2.09399 A62 2.10090 0.00005 0.00060 0.00023 0.00084 2.10174 A63 2.10773 -0.00008 -0.00043 0.00004 -0.00039 2.10734 A64 2.08521 -0.00048 -0.00163 -0.00062 -0.00224 2.08296 A65 2.09020 0.00055 0.00206 0.00058 0.00265 2.09284 A66 2.10219 -0.00069 -0.00048 -0.00155 -0.00203 2.10016 A67 2.13599 0.00037 0.00001 0.00086 0.00087 2.13686 A68 2.04457 0.00032 0.00036 0.00057 0.00093 2.04550 A69 2.09369 -0.00002 0.00052 -0.00030 0.00022 2.09391 A70 2.08930 -0.00018 -0.00135 -0.00002 -0.00137 2.08793 A71 2.10020 0.00019 0.00082 0.00031 0.00113 2.10133 A72 2.06851 0.00031 0.00169 -0.00004 0.00166 2.07016 A73 2.07768 -0.00022 -0.00017 -0.00027 -0.00044 2.07724 A74 2.13699 -0.00009 -0.00152 0.00031 -0.00122 2.13578 A75 2.06227 0.00007 0.00112 -0.00016 0.00096 2.06323 A76 2.10314 -0.00029 -0.00229 -0.00001 -0.00230 2.10084 A77 2.11778 0.00022 0.00117 0.00017 0.00134 2.11911 A78 2.08237 0.00002 -0.00020 0.00015 -0.00005 2.08232 A79 2.11760 0.00020 0.00119 0.00013 0.00132 2.11893 A80 2.08321 -0.00023 -0.00099 -0.00028 -0.00128 2.08194 A81 2.08152 0.00047 0.00075 0.00078 0.00153 2.08305 A82 2.05515 -0.00018 -0.00047 -0.00025 -0.00072 2.05443 A83 2.14646 -0.00030 -0.00027 -0.00056 -0.00083 2.14563 A84 3.13969 0.00020 0.00064 0.00386 0.00450 3.14419 A85 3.14573 -0.00026 -0.00290 -0.00154 -0.00444 3.14130 D1 0.00948 -0.00047 -0.00505 -0.00473 -0.00978 -0.00030 D2 3.13250 0.00002 0.00884 -0.00567 0.00318 3.13568 D3 0.00144 0.00038 0.00315 0.00454 0.00769 0.00913 D4 -3.11582 0.00021 0.00360 0.00220 0.00580 -3.11002 D5 1.30311 -0.00011 -0.02789 0.00386 -0.02402 1.27909 D6 -0.80905 0.00100 -0.02541 0.00266 -0.02275 -0.83180 D7 -2.91577 -0.00005 -0.02707 0.00297 -0.02410 -2.93987 D8 0.00763 0.00008 0.00106 0.00096 0.00202 0.00965 D9 3.05709 0.00007 -0.00418 0.00343 -0.00078 3.05631 D10 -0.00964 -0.00007 -0.00068 -0.00130 -0.00198 -0.01162 D11 -3.13410 -0.00024 -0.00530 -0.00135 -0.00666 -3.14076 D12 -3.04983 -0.00002 0.00560 -0.00403 0.00155 -3.04827 D13 0.10890 -0.00019 0.00098 -0.00409 -0.00313 0.10577 D14 -1.55901 0.00003 -0.00940 0.00465 -0.00475 -1.56376 D15 2.58077 0.00018 -0.00759 0.00426 -0.00333 2.57744 D16 0.53561 -0.00010 -0.00985 0.00386 -0.00598 0.52962 D17 1.47100 0.00005 -0.01613 0.00783 -0.00830 1.46270 D18 -0.67240 0.00020 -0.01432 0.00744 -0.00688 -0.67928 D19 -2.71756 -0.00008 -0.01658 0.00704 -0.00953 -2.72710 D20 -0.00340 -0.00009 -0.00115 -0.00038 -0.00153 -0.00493 D21 3.12865 0.00002 -0.00039 0.00043 0.00004 3.12869 D22 -0.00211 0.00005 0.00076 -0.00035 0.00041 -0.00170 D23 -3.13398 -0.00006 -0.00002 -0.00117 -0.00118 -3.13516 D24 0.00694 0.00000 -0.00002 0.00095 0.00093 0.00787 D25 3.13055 0.00019 0.00483 0.00105 0.00586 3.13641 D26 -0.01772 0.00042 0.00548 0.00353 0.00901 -0.00872 D27 -3.14080 -0.00008 -0.00836 0.00443 -0.00391 3.13847 D28 0.01911 -0.00012 -0.00300 0.00006 -0.00293 0.01618 D29 -3.13185 -0.00019 -0.00336 -0.00163 -0.00499 -3.13684 D30 0.95411 0.00009 -0.00679 -0.00926 -0.01605 0.93807 D31 3.08116 -0.00067 -0.01211 -0.00745 -0.01956 3.06160 D32 -1.09266 0.00030 -0.00810 -0.00730 -0.01540 -1.10805 D33 3.07618 0.00011 -0.00516 -0.00936 -0.01453 3.06165 D34 -1.07995 -0.00065 -0.01048 -0.00756 -0.01804 -1.09799 D35 1.02941 0.00032 -0.00647 -0.00741 -0.01388 1.01554 D36 -1.11030 0.00014 -0.00502 -0.00844 -0.01346 -1.12375 D37 1.01675 -0.00062 -0.01034 -0.00663 -0.01697 0.99978 D38 3.12612 0.00035 -0.00632 -0.00648 -0.01280 3.11331 D39 -1.08932 0.00086 0.04182 0.00361 0.04543 -1.04389 D40 1.03817 0.00087 0.03746 0.00262 0.04006 1.07823 D41 3.10390 0.00020 0.03646 0.00252 0.03898 -3.14031 D42 3.07921 0.00082 0.04260 0.00297 0.04558 3.12479 D43 -1.07648 0.00082 0.03823 0.00198 0.04020 -1.03628 D44 0.98925 0.00016 0.03723 0.00188 0.03912 1.02837 D45 0.98535 0.00075 0.04116 0.00258 0.04375 1.02910 D46 3.11285 0.00076 0.03680 0.00158 0.03837 -3.13196 D47 -1.10461 0.00009 0.03580 0.00149 0.03729 -1.06731 D48 -0.03523 -0.00020 -0.00276 0.00966 0.00689 -0.02834 D49 3.13868 0.00002 0.00082 0.01398 0.01479 -3.12971 D50 2.03729 0.00047 -0.00014 0.00834 0.00820 2.04550 D51 -1.07198 0.00069 0.00344 0.01267 0.01610 -1.05587 D52 -2.14692 -0.00007 0.00126 0.00890 0.01016 -2.13675 D53 1.02700 0.00015 0.00483 0.01323 0.01806 1.04506 D54 1.02232 -0.00088 -0.01014 -0.00194 -0.01208 1.01024 D55 3.11819 -0.00091 -0.00946 -0.00190 -0.01137 3.10682 D56 -1.07478 -0.00067 -0.00713 -0.00124 -0.00837 -1.08315 D57 -1.10979 0.00046 -0.00100 -0.00209 -0.00310 -1.11289 D58 0.98607 0.00042 -0.00033 -0.00205 -0.00238 0.98369 D59 3.07629 0.00066 0.00200 -0.00138 0.00062 3.07691 D60 3.10210 0.00005 -0.00491 -0.00159 -0.00651 3.09559 D61 -1.08523 0.00002 -0.00424 -0.00156 -0.00579 -1.09101 D62 1.00499 0.00025 -0.00191 -0.00089 -0.00279 1.00220 D63 2.36142 -0.00029 0.00110 -0.00495 -0.00385 2.35757 D64 -0.80051 0.00026 0.01630 -0.00596 0.01035 -0.79016 D65 -1.77943 -0.00009 -0.00447 -0.00442 -0.00889 -1.78832 D66 1.34183 0.00046 0.01073 -0.00543 0.00530 1.34713 D67 0.29904 0.00022 0.00084 -0.00449 -0.00365 0.29538 D68 -2.86289 0.00077 0.01604 -0.00550 0.01054 -2.85235 D69 -0.01161 -0.00023 -0.00084 -0.00361 -0.00445 -0.01606 D70 3.14013 -0.00016 -0.00044 -0.00177 -0.00221 3.13792 D71 3.10311 -0.00004 -0.00128 -0.00103 -0.00232 3.10079 D72 -0.02833 0.00004 -0.00088 0.00081 -0.00008 -0.02841 D73 2.84908 0.00009 0.00008 0.00166 0.00174 2.85083 D74 -0.28901 0.00008 -0.00047 0.00136 0.00090 -0.28811 D75 -0.30315 0.00001 -0.00033 -0.00027 -0.00060 -0.30375 D76 2.84194 -0.00000 -0.00088 -0.00057 -0.00145 2.84050 D77 3.13601 -0.00004 -0.00209 -0.00006 -0.00215 3.13387 D78 -0.02263 -0.00009 -0.00365 -0.00067 -0.00432 -0.02695 D79 -0.00906 -0.00003 -0.00155 0.00024 -0.00131 -0.01036 D80 3.11549 -0.00008 -0.00311 -0.00037 -0.00348 3.11201 D81 -3.13950 0.00005 0.00204 0.00020 0.00224 -3.13726 D82 -0.00905 0.00011 0.00344 0.00062 0.00406 -0.00499 D83 0.00552 0.00003 0.00151 -0.00010 0.00141 0.00693 D84 3.13597 0.00010 0.00290 0.00032 0.00323 3.13920 D85 0.00701 -0.00001 0.00016 -0.00027 -0.00011 0.00690 D86 3.13916 -0.00002 -0.00020 -0.00047 -0.00067 3.13849 D87 -3.11776 0.00005 0.00172 0.00035 0.00207 -3.11570 D88 0.01439 0.00004 0.00136 0.00014 0.00151 0.01590 D89 3.13651 0.00003 0.00149 -0.00014 0.00135 3.13787 D90 -0.00138 0.00004 0.00130 0.00016 0.00146 0.00008 D91 0.00435 0.00004 0.00183 0.00005 0.00188 0.00623 D92 -3.13354 0.00005 0.00164 0.00036 0.00199 -3.13155 D93 -3.14000 -0.00002 -0.00153 0.00028 -0.00125 -3.14125 D94 0.00689 -0.00006 -0.00222 -0.00019 -0.00241 0.00449 D95 -0.00210 -0.00003 -0.00134 -0.00002 -0.00136 -0.00347 D96 -3.13840 -0.00007 -0.00203 -0.00049 -0.00252 -3.14092 D97 -0.00001 -0.00000 -0.00008 -0.00001 -0.00008 -0.00010 D98 -3.13044 -0.00006 -0.00146 -0.00043 -0.00188 -3.13232 D99 3.13627 0.00003 0.00061 0.00046 0.00106 3.13733 D100 0.00585 -0.00003 -0.00078 0.00004 -0.00074 0.00511 D101 -3.10505 0.00004 0.00137 0.00162 0.00299 -3.10206 D102 0.03478 -0.00001 -0.00168 0.00157 -0.00012 0.03466 D103 0.00587 -0.00016 -0.00203 -0.00247 -0.00450 0.00137 D104 -3.13749 -0.00021 -0.00508 -0.00253 -0.00761 3.13809 D105 -0.02576 0.00001 -0.00279 0.00117 -0.00163 -0.02739 D106 3.10399 -0.00006 -0.00208 -0.00140 -0.00348 3.10051 D107 -3.13604 0.00024 0.00069 0.00539 0.00609 -3.12995 D108 -0.00629 0.00017 0.00141 0.00283 0.00424 -0.00205 D109 3.13660 0.00008 0.00134 0.00105 0.00240 3.13900 D110 -0.00180 0.00005 0.00145 0.00046 0.00191 0.00010 D111 -0.00321 0.00013 0.00442 0.00111 0.00553 0.00232 D112 3.14157 0.00010 0.00453 0.00051 0.00504 -3.13658 D113 -3.14062 0.00004 -0.00000 0.00076 0.00076 -3.13987 D114 0.00251 -0.00005 -0.00086 -0.00067 -0.00154 0.00097 D115 -0.00223 0.00007 -0.00010 0.00136 0.00125 -0.00098 D116 3.14090 -0.00002 -0.00096 -0.00008 -0.00104 3.13986 D117 0.00194 -0.00007 -0.00056 -0.00105 -0.00161 0.00033 D118 -3.14075 -0.00009 -0.00003 -0.00195 -0.00198 3.14045 D119 -3.14120 0.00002 0.00031 0.00040 0.00071 -3.14049 D120 -0.00071 0.00000 0.00084 -0.00051 0.00033 -0.00038 D121 3.13231 -0.00012 0.00060 -0.00359 -0.00299 3.12932 D122 0.00239 -0.00006 -0.00011 -0.00107 -0.00118 0.00121 D123 -0.00820 -0.00010 0.00008 -0.00271 -0.00263 -0.01082 D124 -3.13812 -0.00004 -0.00063 -0.00019 -0.00082 -3.13894 Item Value Threshold Converged? Maximum Force 0.003288 0.000002 NO RMS Force 0.000622 0.000001 NO Maximum Displacement 0.259743 0.000006 NO RMS Displacement 0.058857 0.000004 NO Predicted change in Energy=-2.477761D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003052 7.953027 6.694957 2 9 0 -2.008873 10.814916 2.836484 3 9 0 2.446927 9.474408 0.040563 4 8 0 1.049830 8.390424 4.496848 5 7 0 1.091930 11.150607 5.098035 6 7 0 2.110413 10.863365 5.935289 7 7 0 2.725771 12.460088 4.454141 8 7 0 -0.527521 7.363507 6.477788 9 7 0 3.824822 4.303671 11.927168 10 6 0 3.062439 11.675576 5.510737 11 6 0 1.476811 12.093659 4.220453 12 6 0 -0.139950 10.400285 5.144632 13 6 0 -0.084836 9.165774 4.201046 14 6 0 -1.389683 8.321484 4.371291 15 6 0 -1.387036 7.104368 3.439181 16 6 0 -1.519635 7.867170 5.797411 17 6 0 -2.209531 7.266689 8.051141 18 6 0 -0.890765 7.025856 7.761703 19 6 0 3.021685 4.767173 11.224372 20 6 0 0.110906 6.450150 8.665421 21 6 0 -0.098471 6.411109 10.052646 22 6 0 0.850877 5.856505 10.896326 23 6 0 2.037844 5.335845 10.358533 24 6 0 2.263094 5.376166 8.974952 25 6 0 1.303966 5.929959 8.140709 26 6 0 0.058422 9.646975 2.766294 27 6 0 1.193710 9.321261 2.024113 28 6 0 1.338512 9.803453 0.731276 29 6 0 0.385383 10.612708 0.128938 30 6 0 -0.752523 10.944061 0.858616 31 6 0 -0.895320 10.460322 2.150271 32 1 0 4.033252 11.706975 5.986719 33 1 0 0.822394 12.481412 3.452996 34 1 0 0.854659 7.940162 5.343978 35 1 0 -2.244122 8.959191 4.131319 36 1 0 -2.751078 7.061870 8.964118 37 1 0 -1.002154 6.832926 10.480931 38 1 0 0.684828 5.831681 11.968326 39 1 0 3.182150 4.971812 8.563200 40 1 0 1.469194 5.955931 7.069015 41 1 0 1.960060 8.695497 2.464643 42 1 0 0.532589 10.972973 -0.883540 43 1 0 -1.529698 11.573941 0.438884 44 1 0 -0.968310 11.057321 4.878375 45 1 0 -0.271668 10.072575 6.176661 46 1 0 -0.511607 6.481404 3.636578 47 1 0 -2.286954 6.503542 3.592443 48 1 0 -1.359035 7.423241 2.393977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905773 0.000000 3 F 8.734863 5.428470 0.000000 4 O 4.631291 4.241537 4.794307 0.000000 5 N 5.435399 3.852568 5.497607 2.825210 0.000000 6 N 5.932512 5.154945 6.065495 3.051129 1.349374 7 N 7.625895 5.266903 5.335889 4.401451 2.190611 8 N 2.554007 5.231226 7.398723 2.732529 4.343785 9 N 9.344180 12.612250 13.035586 8.922544 10.049194 10 C 7.214564 5.797462 5.928473 3.983816 2.080581 11 C 6.583098 3.962392 5.027234 3.738002 1.344481 12 C 4.073074 2.998723 5.796610 2.423786 1.443151 13 C 4.025709 2.878127 4.880031 1.405750 2.475668 14 C 2.852744 2.992696 5.899492 2.443714 3.832818 15 C 3.732534 3.810261 5.645083 2.951425 5.026840 16 C 1.735940 4.206619 7.173432 2.927014 4.253277 17 C 1.714635 6.310533 9.525019 4.951688 5.891121 18 C 2.541525 6.313867 8.760799 4.035744 5.295260 19 C 8.183076 11.499494 12.147675 7.891498 9.055617 20 C 3.979712 7.584270 9.433520 4.692893 5.981885 21 C 4.699806 8.666957 10.775187 6.008591 6.959028 22 C 6.074510 9.885599 11.553536 6.885757 7.855304 23 C 6.758851 10.147776 11.124548 6.683261 7.898041 24 C 6.290540 9.247189 9.831210 5.532737 7.053104 25 C 4.973270 7.935522 8.915259 4.404111 6.046321 26 C 5.260844 2.375442 3.628270 2.357250 2.960754 27 C 6.426638 3.625948 2.351271 2.646050 3.578529 28 C 7.605179 4.081660 1.346825 4.032310 4.576485 29 C 7.852898 3.619967 2.356586 4.945571 5.047819 30 C 6.933545 2.346712 3.614633 4.796485 4.627888 31 C 5.602074 1.355222 4.073513 3.684360 3.621460 32 H 8.006454 6.872192 6.546569 4.703195 3.122608 33 H 6.756524 3.342659 4.829687 4.228184 2.133036 34 H 4.087450 4.769859 5.745906 0.979008 3.228583 35 H 2.856673 2.275007 6.245452 3.362622 4.106835 36 H 2.450866 7.223858 10.605161 6.014022 6.814183 37 H 4.426265 8.677977 11.308177 6.515035 7.211319 38 H 6.775618 10.746125 12.595475 7.905908 8.698139 39 H 7.115806 9.689368 9.666916 5.724414 7.386061 40 H 4.912159 7.322637 7.920529 3.566324 5.568820 41 H 6.563482 4.514713 2.592278 2.247542 3.703507 42 H 8.891257 4.508059 2.600837 5.990465 6.010296 43 H 7.377008 2.560120 4.514448 5.766786 5.362820 44 H 4.132407 2.304528 6.129754 3.366124 2.074016 45 H 3.495937 3.837412 6.737971 2.719883 2.045724 46 H 4.210304 4.654168 5.535550 2.611992 5.148655 47 H 3.498486 4.385971 6.622047 3.938577 5.939602 48 H 4.634857 3.481604 4.922518 3.340679 5.216553 6 7 8 9 10 6 N 0.000000 7 N 2.263181 0.000000 8 N 4.416108 6.376064 0.000000 9 N 9.048282 11.116708 7.615854 0.000000 10 C 1.321470 1.358381 5.693588 9.802898 0.000000 11 C 2.203574 1.322415 5.611350 11.206718 2.086586 12 C 2.429757 3.596099 3.339092 9.944391 3.466366 13 C 3.272389 4.337750 2.937293 9.930681 4.233171 14 C 4.599774 5.837111 2.469489 10.021236 5.689434 15 C 5.709007 6.828548 3.168446 10.346656 6.707094 16 C 4.708869 6.397089 1.304178 8.878945 5.965027 17 C 6.006233 8.016671 2.305205 7.759927 7.327046 18 C 5.202820 7.317799 1.376369 6.855520 6.504965 19 C 8.122092 10.252050 6.470539 1.163523 8.965117 20 C 5.561305 7.790491 2.455107 5.388834 6.780019 21 C 6.454021 8.712620 3.724346 4.831910 7.637729 22 C 7.160096 9.414048 4.867701 3.509741 8.231474 23 C 7.079819 9.278466 5.074712 2.592159 8.046311 24 C 6.274728 8.416279 4.239444 3.507822 7.233416 25 C 5.463766 7.632490 2.859145 4.830818 6.559047 26 C 3.966459 4.228142 4.396902 11.254256 4.546571 27 C 4.302991 4.254936 5.160491 11.409184 4.603422 28 C 5.366656 4.779322 6.515966 12.719172 5.414796 29 C 6.062365 5.253343 7.190174 13.814193 6.104103 30 C 5.828853 5.227300 6.666790 13.695244 6.060633 31 C 4.850077 4.734891 5.334130 12.480858 5.332301 32 H 2.100389 2.150693 6.317240 9.494277 1.081676 33 H 3.230920 2.150719 6.096276 12.153255 3.146660 34 H 3.235998 4.972183 1.878425 8.086058 4.342283 35 H 5.083519 6.087720 3.316450 10.921593 6.118916 36 H 6.874538 8.914961 3.349184 7.722033 8.185909 37 H 6.826080 9.049010 4.065950 5.638123 8.042077 38 H 7.984214 10.225665 5.827718 3.492287 9.027990 39 H 6.539490 8.553767 4.881681 3.489373 7.366975 40 H 5.077343 7.121841 2.513502 5.646290 6.138485 41 H 4.094831 4.326264 4.905873 10.597399 4.401681 42 H 6.999855 5.959228 8.266875 14.813259 6.912349 43 H 6.630671 5.917479 7.429702 14.611926 6.842641 44 H 3.260863 3.974163 4.049281 10.875265 4.126628 45 H 2.521492 4.201421 2.737735 9.117556 3.758901 46 H 5.600057 6.847896 2.975035 9.606301 6.577666 47 H 6.620711 7.832648 3.487171 10.566971 7.684126 48 H 6.034270 6.804392 4.168033 11.290962 6.880842 11 12 13 14 15 11 C 0.000000 12 C 2.517050 0.000000 13 C 3.318377 1.554801 0.000000 14 C 4.740131 2.545839 1.563468 0.000000 15 C 5.805603 3.914952 2.554517 1.533038 0.000000 16 C 5.415597 2.957418 2.508665 1.502368 2.482075 17 C 7.180733 4.748725 4.789998 3.914849 4.687539 18 C 6.620309 4.335845 4.231672 3.663668 4.351625 19 C 10.252751 8.870802 8.850157 8.891458 9.247081 20 C 7.312498 5.297400 5.229108 4.918660 5.475894 21 C 8.293814 6.324859 6.467579 6.131440 6.773398 22 C 9.157574 7.396598 7.526858 7.326139 7.885076 23 C 9.146521 7.587892 7.555712 7.517251 7.920537 24 C 8.267298 6.759271 6.531775 6.573536 6.852364 25 C 7.306811 5.571821 5.283958 5.213795 5.543022 26 C 3.180042 2.502662 1.520063 2.535734 3.001163 27 C 3.548274 3.560980 2.529407 3.630801 3.684737 28 C 4.175947 4.692522 3.804190 4.784243 4.695362 29 C 4.486082 5.047602 4.347044 5.137910 5.138836 30 C 4.194455 4.363584 3.844470 4.429759 4.669600 31 C 3.546894 3.088752 2.557033 3.122811 3.628429 32 H 3.131232 4.453332 5.158002 6.593890 7.553375 33 H 1.080557 2.849355 3.517968 4.800161 5.813293 34 H 4.347519 2.661051 1.921216 2.475600 3.058104 35 H 4.866023 2.744284 2.170266 1.092850 2.157317 36 H 8.105326 5.705391 5.849967 4.953190 5.690988 37 H 8.544832 6.476537 6.761701 6.300293 7.057482 38 H 9.993455 8.253194 8.487591 8.259399 8.868972 39 H 8.514008 7.224353 6.876838 7.049401 7.188937 40 H 6.766541 5.103418 4.576391 4.587673 4.759481 41 H 3.855373 3.807713 2.723574 3.872462 3.832032 42 H 5.310201 6.092547 5.431409 6.191831 6.110400 43 H 4.858958 5.045090 4.694759 5.105086 5.385092 44 H 2.735959 1.090307 2.194823 2.814159 4.227581 45 H 3.311904 1.090792 2.181799 2.752387 4.189044 46 H 5.982652 4.215445 2.776076 2.167191 1.092440 47 H 6.768288 4.712061 3.508162 2.171776 1.092855 48 H 5.761150 4.232619 2.815228 2.171992 1.093122 16 17 18 19 20 16 C 0.000000 17 C 2.432249 0.000000 18 C 2.227494 1.371465 0.000000 19 C 7.725638 6.609281 5.692011 0.000000 20 C 3.590556 2.535449 1.466796 4.225314 0.000000 21 C 4.716656 3.032261 2.500812 3.716294 1.403480 22 C 5.971686 4.410192 3.771811 2.450850 2.424233 23 C 6.314040 5.205037 4.263381 1.428638 2.796676 24 C 5.532713 4.942861 3.760356 2.450760 2.425111 25 C 4.149284 3.760256 2.482233 3.716397 1.403322 26 C 3.853004 6.224065 5.720606 10.204532 6.709854 27 C 4.869744 7.219999 6.521799 10.427175 7.315923 28 C 6.130573 8.520810 7.881093 11.760198 8.700708 29 C 6.580172 8.982802 8.529547 12.815188 9.501251 30 C 5.869192 8.208432 7.938769 12.643081 9.049141 31 C 4.518389 6.837157 6.579038 11.405884 7.716291 32 H 6.753851 7.934124 7.022065 8.753121 7.084804 33 H 5.680899 7.584777 7.159815 11.168735 8.003231 34 H 2.418306 4.143858 3.118951 7.024450 3.715547 35 H 2.119729 4.269750 4.330016 9.778197 5.692058 36 H 3.491847 1.081088 2.215370 6.610535 2.941832 37 H 4.824190 2.747688 2.728339 4.583810 2.163677 38 H 6.861711 5.077490 4.648035 2.673489 3.408970 39 H 6.175716 5.882081 4.631429 2.673849 3.410054 40 H 3.768676 4.026869 2.682157 4.592425 2.153535 41 H 4.888941 7.115893 6.242896 9.658760 6.849131 42 H 7.648055 10.054069 9.609677 13.831453 10.574328 43 H 6.515679 8.772745 8.643899 13.541563 9.829584 44 H 3.365360 5.096662 4.957046 9.785586 6.060730 45 H 2.562238 3.891271 3.489719 8.029499 4.411605 46 H 2.757837 4.794579 4.178139 8.543850 5.067323 47 H 2.703728 4.524199 4.427740 9.457430 5.611390 48 H 3.436020 5.722880 5.402747 10.208883 6.514495 21 22 23 24 25 21 C 0.000000 22 C 1.385873 0.000000 23 C 2.411142 1.403282 0.000000 24 C 2.794552 2.432439 1.402376 0.000000 25 C 2.419470 2.793584 2.410455 1.386570 0.000000 26 C 7.974106 9.005169 8.952433 7.851613 6.652212 27 C 8.636901 9.530910 9.276781 8.063593 6.994701 28 C 10.023016 10.915330 10.636385 9.402868 8.360912 29 C 10.787378 11.780272 11.628437 10.449840 9.325257 30 C 10.271593 11.367046 11.379221 10.294189 9.077403 31 C 8.915079 10.036823 10.111345 9.077472 7.826008 32 H 7.851694 8.274041 7.980333 7.220951 6.742596 33 H 9.013986 9.964605 10.011138 9.113294 8.070198 34 H 5.041628 5.930448 5.773055 4.662804 3.473399 35 H 6.794015 8.060459 8.381054 7.524217 6.151454 36 H 2.940188 4.261503 5.278005 5.289957 4.289826 37 H 1.085357 2.135339 3.390844 3.879686 3.407371 38 H 2.149216 1.085068 2.160542 3.414485 3.878614 39 H 3.879755 3.414820 2.159902 1.085221 2.150376 40 H 3.401002 3.878209 3.395408 2.144528 1.084667 41 H 8.187415 8.965681 8.579442 7.313954 6.347944 42 H 11.866297 12.846976 12.665987 11.467727 10.366489 43 H 11.005801 12.153778 12.249108 11.209913 9.960035 44 H 7.008351 8.159269 8.473747 7.713588 6.488136 45 H 5.334753 6.427332 6.727446 6.025920 4.847822 46 H 6.429739 7.412881 7.279883 6.117088 4.887494 47 H 6.821453 7.975672 8.114640 7.137599 5.823266 48 H 7.827429 8.923470 8.906749 7.785858 6.507411 26 27 28 29 30 26 C 0.000000 27 C 1.394920 0.000000 28 C 2.409235 1.387409 0.000000 29 C 2.827577 2.431649 1.387862 0.000000 30 C 2.445261 2.789209 2.385295 1.391781 0.000000 31 C 1.396654 2.382735 2.726725 2.397751 1.386639 32 H 5.514890 5.427420 6.205216 6.986986 7.055716 33 H 3.014837 3.487999 3.853000 3.838281 3.402150 34 H 3.192438 3.611633 4.998298 5.878721 5.632487 35 H 2.763703 4.048470 5.010822 5.066308 4.107939 36 H 7.279361 8.296378 9.592743 10.025281 9.206780 37 H 8.280055 9.084680 10.457462 11.107465 10.466742 38 H 9.981295 10.550996 11.936230 12.771805 12.313735 39 H 8.075824 8.101312 9.385243 10.525131 10.512375 40 H 5.841874 6.070616 7.415352 8.427627 8.269615 41 H 2.147680 1.083023 2.149058 3.407466 3.872140 42 H 3.912083 3.408765 2.150563 1.084699 2.165054 43 H 3.413526 3.873560 3.383304 2.165080 1.084861 44 H 2.739369 3.979328 4.908365 4.958560 4.027140 45 H 3.452636 4.467154 5.684833 6.107243 5.410389 46 H 3.332141 3.684147 4.785366 5.493251 5.262169 47 H 4.008052 4.744915 5.676239 6.001874 5.435668 48 H 2.663231 3.202466 3.963173 4.283234 3.888620 31 32 33 34 35 31 C 0.000000 32 H 6.368933 0.000000 33 H 2.955071 4.162825 0.000000 34 H 4.428702 4.970458 4.919330 0.000000 35 H 2.827935 7.099173 4.719077 3.480144 0.000000 36 H 7.837208 8.744658 8.515492 5.184415 5.216587 37 H 9.086766 8.325239 9.199252 5.573331 6.810364 38 H 10.968838 9.028325 10.805031 6.953886 8.931895 39 H 9.374175 7.261202 9.384920 4.959002 8.061339 40 H 7.076335 6.389074 7.488381 2.700108 5.606991 41 H 3.371444 5.076628 4.074834 3.175376 4.530175 42 H 3.392012 7.745571 4.600535 6.934238 6.075711 43 H 2.138090 7.857645 3.929467 6.553583 4.580546 44 H 2.793616 5.163923 2.695619 3.640973 2.566698 45 H 4.092811 4.608653 3.797079 2.551306 3.051822 46 H 4.264754 7.313378 6.149256 2.628663 3.063626 47 H 4.435381 8.529553 6.739615 3.873175 2.514444 48 H 3.081929 7.767557 5.609389 3.724266 2.482112 36 37 38 39 40 36 H 0.000000 37 H 2.326343 0.000000 38 H 4.726953 2.461858 0.000000 39 H 6.303354 4.964860 4.309394 0.000000 40 H 4.756598 4.303237 4.963257 2.476952 0.000000 41 H 8.191870 8.746700 10.007380 7.249257 5.380188 42 H 11.093042 12.192072 13.842924 11.501087 9.449396 43 H 9.722663 11.117474 13.069266 11.480162 9.193152 44 H 5.986250 7.016786 8.961450 8.236363 6.063375 45 H 4.793927 5.436513 7.241786 6.606226 4.557813 46 H 5.808172 6.870908 8.442253 6.339898 3.997665 47 H 5.420521 7.015018 8.912817 7.547564 5.147338 48 H 6.725707 8.116321 9.918599 8.043082 5.657550 41 42 43 44 45 41 H 0.000000 42 H 4.293588 0.000000 43 H 4.956566 2.522498 0.000000 44 H 4.469862 5.954786 4.504568 0.000000 45 H 4.544890 7.162680 6.062905 1.772168 0.000000 46 H 3.519201 6.457244 6.098827 4.763366 4.405236 47 H 4.910572 6.925320 6.018913 4.912163 4.845364 48 H 3.555281 5.188541 4.591277 4.419439 4.744474 46 47 48 46 H 0.000000 47 H 1.776033 0.000000 48 H 1.774612 1.772907 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327566 0.0738349 0.0660876 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4128210507 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.3584347503 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= -0.003129 0.001080 0.003248 Rot= 1.000000 0.000163 -0.000110 -0.000114 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 3.33D-15 for 2289. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1321 703. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2413. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 2390 70. Error on total polarization charges = 0.01046 SCF Done: E(RAPFD) = -1794.26367119 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 0.000017906 -0.000040743 -0.000163172 2 9 -0.000357603 -0.000103193 0.000081693 3 9 -0.000316286 0.000105661 0.000140698 4 8 -0.000715882 -0.000128993 0.000491856 5 7 -0.000350248 -0.000721354 0.000124274 6 7 -0.000030176 0.000134783 -0.000224884 7 7 -0.000317029 -0.000312094 0.000142761 8 7 0.000090782 0.000060590 -0.000273854 9 7 -0.000333696 0.000150086 -0.000147016 10 6 0.000239556 0.000173354 -0.000044067 11 6 0.000121996 0.000404463 0.000186883 12 6 0.000347466 0.000029300 -0.000001766 13 6 0.000050186 0.000060806 0.000256164 14 6 0.000554125 0.000139075 0.000066471 15 6 0.000009459 -0.000009571 0.000077994 16 6 -0.000142298 0.000056930 0.000006517 17 6 0.000047056 0.000115674 0.000131954 18 6 0.000126955 -0.000117493 -0.000124441 19 6 0.000563388 -0.000251482 0.000212840 20 6 0.000114514 -0.000045060 0.000044530 21 6 0.000141366 -0.000097581 -0.000229391 22 6 0.000072220 -0.000007410 -0.000338218 23 6 -0.000110195 0.000027228 0.000102815 24 6 -0.000287408 0.000102377 0.000188772 25 6 -0.000187838 0.000064238 0.000087474 26 6 0.000073832 -0.000059005 -0.000180690 27 6 -0.000060459 -0.000102748 -0.000009056 28 6 0.000214900 -0.000034300 -0.000190985 29 6 0.000115975 -0.000040809 -0.000056080 30 6 0.000005055 -0.000065427 0.000092958 31 6 0.000194062 0.000074804 -0.000119686 32 1 0.000006848 0.000011003 -0.000002324 33 1 0.000037981 -0.000030301 -0.000138754 34 1 0.000067682 0.000144276 -0.000212104 35 1 -0.000091742 0.000252157 -0.000192181 36 1 0.000022819 0.000011858 -0.000012667 37 1 -0.000053932 0.000071006 -0.000036011 38 1 0.000097554 -0.000044267 0.000025884 39 1 0.000025107 -0.000004375 0.000088894 40 1 -0.000053629 0.000055509 -0.000022551 41 1 -0.000026741 0.000074172 0.000041312 42 1 0.000037594 -0.000026442 0.000029592 43 1 -0.000049231 0.000001624 0.000024591 44 1 0.000032961 0.000045005 -0.000141521 45 1 0.000001570 -0.000084187 0.000173515 46 1 0.000030484 0.000060321 0.000006615 47 1 -0.000030515 -0.000092638 0.000014324 48 1 0.000053510 -0.000006831 0.000020039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000721354 RMS 0.000178784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000854279 RMS 0.000145819 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= -2.52D-04 DEPred=-2.48D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.50D-01 DXNew= 2.5227D-01 4.5142D-01 Trust test= 1.02D+00 RLast= 1.50D-01 DXMaxT set to 2.52D-01 ITU= 1 0 -1 0 0 Eigenvalues --- 0.00245 0.00331 0.00625 0.00750 0.00882 Eigenvalues --- 0.01128 0.01204 0.01310 0.01510 0.01686 Eigenvalues --- 0.01704 0.01713 0.01802 0.01812 0.02016 Eigenvalues --- 0.02049 0.02066 0.02127 0.02134 0.02154 Eigenvalues --- 0.02169 0.02170 0.02179 0.02193 0.02200 Eigenvalues --- 0.02204 0.02216 0.02223 0.02231 0.02240 Eigenvalues --- 0.02242 0.02262 0.02279 0.02354 0.02460 Eigenvalues --- 0.02486 0.02519 0.02567 0.04354 0.04559 Eigenvalues --- 0.05016 0.05387 0.05551 0.05608 0.05622 Eigenvalues --- 0.05903 0.06752 0.07503 0.09421 0.12549 Eigenvalues --- 0.15639 0.15919 0.15997 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16021 0.16125 0.16534 Eigenvalues --- 0.17259 0.19125 0.21027 0.21924 0.21998 Eigenvalues --- 0.22399 0.22829 0.23301 0.23501 0.23707 Eigenvalues --- 0.23807 0.24193 0.24589 0.24854 0.24978 Eigenvalues --- 0.24988 0.24995 0.25000 0.25000 0.25176 Eigenvalues --- 0.26233 0.27350 0.28977 0.29274 0.29975 Eigenvalues --- 0.30643 0.31988 0.33191 0.34303 0.34439 Eigenvalues --- 0.34458 0.34579 0.34666 0.34857 0.35281 Eigenvalues --- 0.35359 0.35361 0.35390 0.35424 0.35437 Eigenvalues --- 0.35637 0.35871 0.35893 0.35936 0.36109 Eigenvalues --- 0.39081 0.39749 0.40994 0.41574 0.42327 Eigenvalues --- 0.42976 0.43117 0.44365 0.45341 0.45590 Eigenvalues --- 0.46555 0.46684 0.46855 0.46889 0.47476 Eigenvalues --- 0.47758 0.47862 0.48048 0.49370 0.52011 Eigenvalues --- 0.52249 0.53489 0.54251 0.56104 0.59439 Eigenvalues --- 0.63176 0.64298 1.25937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-5.60781282D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.40726 0.30410 0.15818 -0.07030 0.20077 Iteration 1 RMS(Cart)= 0.01488288 RMS(Int)= 0.00004948 Iteration 2 RMS(Cart)= 0.00008566 RMS(Int)= 0.00000215 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000215 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28045 -0.00016 0.00056 -0.00119 -0.00064 3.27981 R2 3.24019 0.00014 -0.00002 0.00054 0.00052 3.24071 R3 2.56100 0.00031 0.00009 0.00047 0.00056 2.56156 R4 2.54513 -0.00036 -0.00035 -0.00026 -0.00061 2.54452 R5 2.65648 -0.00047 -0.00037 -0.00045 -0.00082 2.65566 R6 1.85006 -0.00026 -0.00027 -0.00000 -0.00027 1.84979 R7 2.54995 -0.00002 0.00036 -0.00080 -0.00044 2.54951 R8 2.54070 0.00014 0.00002 0.00051 0.00053 2.54123 R9 2.72716 -0.00042 -0.00001 -0.00107 -0.00108 2.72608 R10 2.49722 0.00007 -0.00003 0.00009 0.00006 2.49728 R11 2.56697 -0.00020 0.00005 -0.00039 -0.00035 2.56662 R12 2.49900 -0.00023 0.00018 -0.00108 -0.00090 2.49810 R13 2.46454 -0.00014 -0.00002 -0.00016 -0.00019 2.46435 R14 2.60096 -0.00014 0.00016 -0.00051 -0.00035 2.60061 R15 2.19874 -0.00038 0.00003 -0.00035 -0.00031 2.19843 R16 2.04407 0.00001 0.00010 -0.00025 -0.00015 2.04393 R17 2.04196 0.00006 -0.00003 0.00020 0.00017 2.04212 R18 2.93815 -0.00025 0.00073 -0.00174 -0.00100 2.93715 R19 2.06038 0.00004 -0.00020 0.00051 0.00031 2.06070 R20 2.06130 0.00019 -0.00020 0.00075 0.00055 2.06185 R21 2.95453 -0.00085 0.00115 -0.00354 -0.00239 2.95214 R22 2.87250 0.00007 0.00005 -0.00020 -0.00015 2.87236 R23 2.89702 -0.00004 -0.00011 0.00010 -0.00001 2.89701 R24 2.83906 -0.00048 0.00100 -0.00236 -0.00136 2.83770 R25 2.06519 0.00026 0.00006 0.00057 0.00063 2.06582 R26 2.06441 -0.00001 -0.00004 -0.00000 -0.00004 2.06437 R27 2.06520 0.00008 -0.00011 0.00041 0.00030 2.06550 R28 2.06570 -0.00002 0.00011 -0.00023 -0.00012 2.06558 R29 2.59169 0.00009 -0.00017 0.00032 0.00016 2.59185 R30 2.04296 -0.00002 0.00003 -0.00015 -0.00011 2.04285 R31 2.77184 -0.00003 0.00003 -0.00006 -0.00003 2.77181 R32 2.69973 0.00024 -0.00017 0.00084 0.00067 2.70040 R33 2.65219 -0.00027 0.00018 -0.00087 -0.00069 2.65150 R34 2.65189 -0.00032 0.00031 -0.00118 -0.00087 2.65102 R35 2.61892 0.00004 -0.00015 0.00033 0.00018 2.61910 R36 2.05103 0.00006 -0.00000 0.00017 0.00017 2.05119 R37 2.65182 -0.00025 0.00027 -0.00099 -0.00072 2.65109 R38 2.05048 0.00001 0.00004 -0.00003 0.00001 2.05049 R39 2.65011 -0.00019 0.00012 -0.00063 -0.00051 2.64960 R40 2.62024 0.00007 -0.00018 0.00044 0.00026 2.62050 R41 2.05077 -0.00001 0.00007 -0.00015 -0.00008 2.05069 R42 2.04972 0.00002 -0.00003 0.00007 0.00004 2.04977 R43 2.63602 -0.00009 0.00012 -0.00045 -0.00033 2.63569 R44 2.63929 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 2.62268 -0.00010 0.00023 -0.00048 -0.00026 2.62242 R48 2.63009 0.00009 -0.00009 0.00031 0.00022 2.63031 R49 2.04978 -0.00003 0.00005 -0.00016 -0.00011 2.04968 R50 2.62037 -0.00008 0.00003 -0.00021 -0.00018 2.62018 R51 2.05009 0.00003 -0.00001 0.00008 0.00008 2.05017 A1 1.56448 -0.00016 0.00043 -0.00102 -0.00059 1.56388 A2 1.84922 0.00000 -0.00128 0.00280 0.00152 1.85073 A3 1.91585 -0.00016 -0.00075 0.00112 0.00037 1.91622 A4 2.11014 0.00024 -0.00025 0.00056 0.00031 2.11045 A5 2.25250 -0.00008 0.00087 -0.00131 -0.00044 2.25206 A6 1.78604 0.00013 0.00125 -0.00225 -0.00100 1.78504 A7 1.78391 0.00020 0.00090 -0.00143 -0.00053 1.78338 A8 1.96127 -0.00005 0.00036 -0.00039 -0.00003 1.96124 A9 2.01121 -0.00017 -0.00132 0.00238 0.00106 2.01226 A10 2.12123 0.00010 0.00072 -0.00124 -0.00052 2.12072 A11 2.15072 0.00007 0.00059 -0.00113 -0.00054 2.15018 A12 1.92770 -0.00001 -0.00009 0.00019 0.00010 1.92781 A13 2.14352 0.00006 -0.00036 0.00099 0.00063 2.14416 A14 2.21188 -0.00005 0.00044 -0.00115 -0.00071 2.21117 A15 1.94224 0.00005 -0.00044 0.00107 0.00062 1.94286 A16 1.90427 -0.00005 0.00079 -0.00135 -0.00056 1.90371 A17 1.86484 0.00000 -0.00035 -0.00004 -0.00040 1.86444 A18 1.93607 -0.00001 0.00005 -0.00020 -0.00015 1.93592 A19 1.91764 -0.00005 0.00032 -0.00090 -0.00058 1.91706 A20 1.89689 0.00006 -0.00037 0.00145 0.00107 1.89797 A21 1.91649 -0.00017 0.00049 -0.00139 -0.00091 1.91558 A22 1.93145 -0.00014 0.00150 -0.00295 -0.00144 1.93001 A23 1.87250 0.00024 -0.00052 0.00184 0.00133 1.87383 A24 1.91039 0.00008 0.00059 -0.00080 -0.00021 1.91017 A25 1.90161 0.00023 -0.00036 0.00249 0.00213 1.90374 A26 1.93091 -0.00024 -0.00175 0.00092 -0.00082 1.93009 A27 1.94022 0.00022 -0.00061 0.00073 0.00011 1.94034 A28 1.91649 -0.00044 0.00301 -0.00608 -0.00306 1.91343 A29 1.88967 0.00000 -0.00118 0.00140 0.00022 1.88989 A30 1.91476 -0.00000 0.00067 -0.00195 -0.00128 1.91348 A31 1.90828 -0.00004 -0.00101 0.00264 0.00163 1.90991 A32 1.89364 0.00027 -0.00094 0.00343 0.00249 1.89613 A33 1.92224 -0.00010 -0.00012 -0.00067 -0.00079 1.92145 A34 1.92814 0.00008 -0.00000 0.00082 0.00082 1.92896 A35 1.92817 0.00000 -0.00016 0.00018 0.00003 1.92820 A36 1.89761 0.00001 0.00023 -0.00027 -0.00004 1.89757 A37 1.89504 0.00000 0.00001 -0.00045 -0.00044 1.89460 A38 1.89184 0.00001 0.00004 0.00038 0.00042 1.89226 A39 1.98169 0.00022 -0.00068 0.00135 0.00068 1.98237 A40 2.15287 0.00051 -0.00113 0.00276 0.00163 2.15450 A41 2.14861 -0.00074 0.00177 -0.00408 -0.00230 2.14631 A42 1.92664 0.00003 -0.00031 0.00070 0.00040 1.92704 A43 2.10826 -0.00001 0.00035 -0.00050 -0.00015 2.10811 A44 2.24803 -0.00003 -0.00010 -0.00018 -0.00028 2.24774 A45 1.99058 -0.00004 0.00019 -0.00063 -0.00043 1.99015 A46 2.08379 0.00004 -0.00000 0.00023 0.00023 2.08402 A47 2.20875 0.00001 -0.00019 0.00039 0.00021 2.20896 A48 2.11533 0.00003 -0.00013 0.00035 0.00023 2.11556 A49 2.08944 0.00005 -0.00001 0.00026 0.00024 2.08968 A50 2.07841 -0.00008 0.00014 -0.00061 -0.00047 2.07794 A51 2.10675 0.00006 -0.00011 0.00042 0.00031 2.10705 A52 2.09837 -0.00010 0.00013 -0.00078 -0.00065 2.09772 A53 2.07792 0.00004 -0.00002 0.00035 0.00033 2.07825 A54 2.08817 0.00011 -0.00008 0.00060 0.00052 2.08869 A55 2.10107 0.00006 -0.00007 0.00063 0.00056 2.10163 A56 2.09391 -0.00017 0.00015 -0.00123 -0.00108 2.09282 A57 2.09200 0.00014 -0.00009 0.00067 0.00058 2.09258 A58 2.09297 0.00010 -0.00014 0.00070 0.00056 2.09354 A59 2.09820 -0.00024 0.00023 -0.00137 -0.00114 2.09706 A60 2.08745 0.00016 -0.00016 0.00100 0.00085 2.08830 A61 2.09399 -0.00017 0.00017 -0.00126 -0.00109 2.09290 A62 2.10174 0.00001 -0.00001 0.00025 0.00024 2.10198 A63 2.10734 -0.00001 -0.00002 -0.00005 -0.00007 2.10728 A64 2.08296 -0.00007 0.00014 -0.00069 -0.00055 2.08241 A65 2.09284 0.00008 -0.00012 0.00074 0.00062 2.09346 A66 2.10016 0.00010 0.00052 -0.00068 -0.00016 2.10000 A67 2.13686 -0.00015 -0.00045 0.00032 -0.00013 2.13672 A68 2.04550 0.00005 0.00001 0.00035 0.00036 2.04586 A69 2.09391 -0.00003 0.00006 -0.00025 -0.00019 2.09372 A70 2.08793 -0.00003 -0.00015 -0.00005 -0.00019 2.08774 A71 2.10133 0.00006 0.00008 0.00030 0.00038 2.10171 A72 2.07016 0.00006 0.00018 0.00001 0.00019 2.07035 A73 2.07724 -0.00007 0.00009 -0.00039 -0.00030 2.07694 A74 2.13578 0.00002 -0.00027 0.00038 0.00011 2.13589 A75 2.06323 -0.00001 0.00022 -0.00026 -0.00004 2.06319 A76 2.10084 -0.00004 -0.00025 -0.00001 -0.00025 2.10059 A77 2.11911 0.00005 0.00003 0.00026 0.00030 2.11941 A78 2.08232 0.00001 -0.00012 0.00020 0.00007 2.08239 A79 2.11893 0.00004 0.00010 0.00017 0.00027 2.11920 A80 2.08194 -0.00005 0.00003 -0.00037 -0.00034 2.08159 A81 2.08305 0.00002 -0.00028 0.00060 0.00031 2.08336 A82 2.05443 0.00003 0.00019 -0.00016 0.00003 2.05446 A83 2.14563 -0.00004 0.00011 -0.00041 -0.00030 2.14532 A84 3.14419 -0.00023 -0.00368 -0.00477 -0.00846 3.13573 A85 3.14130 0.00005 0.00278 -0.00144 0.00134 3.14264 D1 -0.00030 0.00006 0.00413 -0.00365 0.00047 0.00018 D2 3.13568 0.00008 0.00053 0.00147 0.00201 3.13770 D3 0.00913 -0.00008 -0.00352 0.00221 -0.00131 0.00782 D4 -3.11002 -0.00002 -0.00138 0.00151 0.00013 -3.10989 D5 1.27909 -0.00016 -0.00687 0.00538 -0.00149 1.27760 D6 -0.83180 -0.00006 -0.00889 0.00920 0.00030 -0.83150 D7 -2.93987 0.00016 -0.00733 0.00865 0.00133 -2.93855 D8 0.00965 -0.00002 -0.00037 0.00009 -0.00027 0.00937 D9 3.05631 0.00002 -0.00150 0.00365 0.00214 3.05845 D10 -0.01162 0.00003 0.00019 0.00044 0.00063 -0.01098 D11 -3.14076 -0.00005 0.00018 -0.00200 -0.00181 3.14062 D12 -3.04827 -0.00003 0.00157 -0.00365 -0.00209 -3.05036 D13 0.10577 -0.00011 0.00156 -0.00609 -0.00454 0.10123 D14 -1.56376 0.00003 -0.00278 0.00582 0.00304 -1.56072 D15 2.57744 0.00005 -0.00310 0.00629 0.00320 2.58064 D16 0.52962 -0.00001 -0.00287 0.00531 0.00244 0.53207 D17 1.46270 0.00008 -0.00430 0.01032 0.00602 1.46873 D18 -0.67928 0.00009 -0.00461 0.01079 0.00618 -0.67310 D19 -2.72710 0.00004 -0.00438 0.00981 0.00543 -2.72167 D20 -0.00493 -0.00001 0.00044 -0.00061 -0.00017 -0.00510 D21 3.12869 0.00001 -0.00021 0.00061 0.00040 3.12909 D22 -0.00170 0.00002 -0.00033 0.00087 0.00054 -0.00116 D23 -3.13516 0.00001 0.00033 -0.00038 -0.00005 -3.13521 D24 0.00787 -0.00003 0.00008 -0.00076 -0.00068 0.00719 D25 3.13641 0.00005 0.00008 0.00181 0.00189 3.13830 D26 -0.00872 -0.00003 -0.00352 0.00404 0.00051 -0.00821 D27 3.13847 -0.00005 0.00006 -0.00110 -0.00103 3.13744 D28 0.01618 -0.00004 0.00074 -0.00232 -0.00158 0.01460 D29 -3.13684 -0.00002 0.00136 -0.00252 -0.00116 -3.13800 D30 0.93807 0.00019 -0.00483 0.00056 -0.00427 0.93380 D31 3.06160 -0.00004 -0.00227 -0.00449 -0.00677 3.05484 D32 -1.10805 -0.00014 -0.00427 -0.00232 -0.00659 -1.11464 D33 3.06165 0.00015 -0.00409 -0.00056 -0.00465 3.05700 D34 -1.09799 -0.00007 -0.00154 -0.00561 -0.00715 -1.10515 D35 1.01554 -0.00018 -0.00354 -0.00344 -0.00698 1.00856 D36 -1.12375 0.00019 -0.00432 0.00053 -0.00379 -1.12754 D37 0.99978 -0.00003 -0.00176 -0.00453 -0.00629 0.99349 D38 3.11331 -0.00014 -0.00376 -0.00235 -0.00611 3.10720 D39 -1.04389 -0.00005 -0.00201 0.00149 -0.00052 -1.04441 D40 1.07823 -0.00021 0.00047 -0.00460 -0.00413 1.07410 D41 -3.14031 -0.00014 0.00036 -0.00310 -0.00274 3.14014 D42 3.12479 0.00019 -0.00396 0.00564 0.00167 3.12646 D43 -1.03628 0.00003 -0.00148 -0.00045 -0.00193 -1.03821 D44 1.02837 0.00010 -0.00159 0.00105 -0.00055 1.02782 D45 1.02910 0.00001 -0.00280 0.00250 -0.00031 1.02879 D46 -3.13196 -0.00015 -0.00032 -0.00359 -0.00392 -3.13588 D47 -1.06731 -0.00008 -0.00044 -0.00210 -0.00253 -1.06984 D48 -0.02834 -0.00017 -0.00970 -0.00467 -0.01437 -0.04272 D49 -3.12971 -0.00024 -0.01227 -0.00407 -0.01634 3.13713 D50 2.04550 -0.00010 -0.00961 -0.00393 -0.01354 2.03196 D51 -1.05587 -0.00018 -0.01218 -0.00333 -0.01551 -1.07138 D52 -2.13675 -0.00000 -0.01019 -0.00277 -0.01296 -2.14971 D53 1.04506 -0.00008 -0.01276 -0.00217 -0.01493 1.03014 D54 1.01024 -0.00020 0.00259 -0.00739 -0.00480 1.00545 D55 3.10682 -0.00021 0.00280 -0.00764 -0.00483 3.10199 D56 -1.08315 -0.00014 0.00275 -0.00652 -0.00376 -1.08691 D57 -1.11289 0.00021 -0.00125 0.00110 -0.00015 -1.11304 D58 0.98369 0.00021 -0.00104 0.00086 -0.00019 0.98350 D59 3.07691 0.00027 -0.00109 0.00198 0.00088 3.07779 D60 3.09559 -0.00009 0.00010 -0.00350 -0.00340 3.09219 D61 -1.09101 -0.00009 0.00031 -0.00375 -0.00344 -1.09445 D62 1.00220 -0.00003 0.00026 -0.00263 -0.00237 0.99983 D63 2.35757 -0.00007 -0.00155 -0.00235 -0.00391 2.35366 D64 -0.79016 -0.00004 -0.00549 0.00328 -0.00222 -0.79238 D65 -1.78832 -0.00009 0.00010 -0.00669 -0.00660 -1.79492 D66 1.34713 -0.00006 -0.00384 -0.00106 -0.00491 1.34222 D67 0.29538 0.00002 -0.00130 -0.00257 -0.00388 0.29151 D68 -2.85235 0.00005 -0.00524 0.00305 -0.00219 -2.85453 D69 -0.01606 0.00008 0.00237 -0.00048 0.00190 -0.01417 D70 3.13792 0.00006 0.00170 -0.00026 0.00144 3.13936 D71 3.10079 0.00001 0.00002 0.00029 0.00031 3.10110 D72 -0.02841 -0.00001 -0.00065 0.00051 -0.00014 -0.02855 D73 2.85083 -0.00001 -0.00123 0.00145 0.00022 2.85104 D74 -0.28811 -0.00001 -0.00131 0.00115 -0.00016 -0.28827 D75 -0.30375 0.00002 -0.00053 0.00122 0.00069 -0.30306 D76 2.84050 0.00001 -0.00060 0.00092 0.00032 2.84081 D77 3.13387 -0.00001 -0.00017 -0.00037 -0.00054 3.13333 D78 -0.02695 -0.00002 -0.00019 -0.00100 -0.00120 -0.02815 D79 -0.01036 -0.00001 -0.00010 -0.00007 -0.00017 -0.01053 D80 3.11201 -0.00002 -0.00012 -0.00070 -0.00083 3.11118 D81 -3.13726 0.00001 0.00013 0.00046 0.00059 -3.13667 D82 -0.00499 0.00002 -0.00008 0.00106 0.00098 -0.00401 D83 0.00693 0.00001 0.00006 0.00017 0.00022 0.00715 D84 3.13920 0.00001 -0.00015 0.00077 0.00061 3.13981 D85 0.00690 0.00000 0.00008 -0.00016 -0.00008 0.00681 D86 3.13849 -0.00000 0.00006 -0.00036 -0.00029 3.13820 D87 -3.11570 0.00001 0.00010 0.00048 0.00058 -3.11512 D88 0.01590 0.00001 0.00009 0.00028 0.00037 0.01627 D89 3.13787 0.00000 0.00011 -0.00001 0.00010 3.13797 D90 0.00008 0.00001 -0.00002 0.00030 0.00028 0.00037 D91 0.00623 0.00001 0.00012 0.00018 0.00030 0.00653 D92 -3.13155 0.00001 -0.00001 0.00049 0.00048 -3.13107 D93 -3.14125 -0.00000 -0.00015 0.00011 -0.00005 -3.14129 D94 0.00449 -0.00001 -0.00006 -0.00035 -0.00041 0.00408 D95 -0.00347 -0.00001 -0.00002 -0.00021 -0.00023 -0.00370 D96 -3.14092 -0.00001 0.00007 -0.00066 -0.00059 -3.14151 D97 -0.00010 -0.00000 0.00000 -0.00003 -0.00003 -0.00013 D98 -3.13232 -0.00001 0.00021 -0.00062 -0.00041 -3.13273 D99 3.13733 0.00000 -0.00009 0.00043 0.00034 3.13767 D100 0.00511 -0.00000 0.00012 -0.00017 -0.00005 0.00506 D101 -3.10206 -0.00002 -0.00060 -0.00022 -0.00081 -3.10287 D102 0.03466 -0.00006 -0.00145 -0.00085 -0.00230 0.03236 D103 0.00137 0.00004 0.00184 -0.00079 0.00105 0.00241 D104 3.13809 0.00000 0.00098 -0.00143 -0.00045 3.13764 D105 -0.02739 -0.00010 -0.00129 -0.00104 -0.00232 -0.02971 D106 3.10051 0.00005 0.00057 0.00088 0.00146 3.10197 D107 -3.12995 -0.00017 -0.00379 -0.00043 -0.00422 -3.13417 D108 -0.00205 -0.00003 -0.00193 0.00149 -0.00043 -0.00248 D109 3.13900 -0.00001 -0.00066 0.00042 -0.00024 3.13876 D110 0.00010 -0.00002 -0.00051 -0.00029 -0.00079 -0.00069 D111 0.00232 0.00003 0.00021 0.00107 0.00127 0.00359 D112 -3.13658 0.00002 0.00036 0.00036 0.00071 -3.13586 D113 -3.13987 -0.00002 -0.00069 -0.00000 -0.00069 -3.14056 D114 0.00097 0.00001 0.00021 -0.00029 -0.00008 0.00089 D115 -0.00098 -0.00001 -0.00084 0.00071 -0.00013 -0.00111 D116 3.13986 0.00001 0.00006 0.00042 0.00048 3.14033 D117 0.00033 0.00003 0.00079 -0.00004 0.00075 0.00109 D118 3.14045 0.00006 0.00139 0.00006 0.00145 -3.14129 D119 -3.14049 0.00000 -0.00012 0.00026 0.00013 -3.14036 D120 -0.00038 0.00003 0.00048 0.00036 0.00083 0.00045 D121 3.12932 0.00013 0.00244 0.00080 0.00325 3.13257 D122 0.00121 -0.00001 0.00062 -0.00109 -0.00048 0.00073 D123 -0.01082 0.00010 0.00186 0.00071 0.00256 -0.00826 D124 -3.13894 -0.00004 0.00003 -0.00119 -0.00116 -3.14010 Item Value Threshold Converged? Maximum Force 0.000854 0.000002 NO RMS Force 0.000146 0.000001 NO Maximum Displacement 0.068768 0.000006 NO RMS Displacement 0.014888 0.000004 NO Predicted change in Energy=-2.606850D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003570 7.967602 6.699801 2 9 0 -2.027393 10.784066 2.814754 3 9 0 2.465429 9.486670 0.057922 4 8 0 1.040770 8.391986 4.504994 5 7 0 1.088946 11.148358 5.106962 6 7 0 2.100476 10.854946 5.950110 7 7 0 2.730825 12.454727 4.477630 8 7 0 -0.530705 7.369689 6.473324 9 7 0 3.826889 4.296385 11.914790 10 6 0 3.057359 11.665812 5.533892 11 6 0 1.482575 12.093427 4.235021 12 6 0 -0.146397 10.404321 5.143990 13 6 0 -0.090427 9.168995 4.202399 14 6 0 -1.395755 8.327371 4.370532 15 6 0 -1.391635 7.107666 3.441829 16 6 0 -1.524311 7.875218 5.796708 17 6 0 -2.205728 7.281749 8.054042 18 6 0 -0.889234 7.034781 7.759085 19 6 0 3.029112 4.761937 11.207533 20 6 0 0.114141 6.456059 8.658950 21 6 0 -0.088999 6.418944 10.046786 22 6 0 0.861602 5.860879 10.886918 23 6 0 2.043814 5.334436 10.345296 24 6 0 2.262577 5.373180 8.960902 25 6 0 1.302412 5.930500 8.129975 26 6 0 0.057240 9.645139 2.766488 27 6 0 1.201137 9.328794 2.033864 28 6 0 1.348885 9.805850 0.739479 29 6 0 0.390131 10.599840 0.126164 30 6 0 -0.757052 10.920778 0.846129 31 6 0 -0.902594 10.442926 2.139563 32 1 0 4.025171 11.692452 6.016060 33 1 0 0.835439 12.485012 3.463225 34 1 0 0.842367 7.944013 5.352421 35 1 0 -2.249204 8.966078 4.128194 36 1 0 -2.743841 7.080364 8.969740 37 1 0 -0.988878 6.845761 10.478337 38 1 0 0.700721 5.837674 11.959746 39 1 0 3.178404 4.964766 8.546084 40 1 0 1.463024 5.955536 7.057533 41 1 0 1.972194 8.715555 2.483599 42 1 0 0.539998 10.955942 -0.887335 43 1 0 -1.539837 11.537551 0.417351 44 1 0 -0.969071 11.065657 4.870176 45 1 0 -0.287520 10.077654 6.175415 46 1 0 -0.514821 6.487277 3.641052 47 1 0 -2.290296 6.505092 3.596731 48 1 0 -1.363728 7.423598 2.395798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896835 0.000000 3 F 8.736824 5.428519 0.000000 4 O 4.621035 4.241767 4.796295 0.000000 5 N 5.422457 3.885678 5.490785 2.821750 0.000000 6 N 5.911859 5.184089 6.059972 3.045901 1.349141 7 N 7.612860 5.310076 5.330443 4.400330 2.190531 8 N 2.554184 5.223331 7.390252 2.718262 4.332269 9 N 9.345005 12.616390 13.014529 8.912995 10.039541 10 C 7.195205 5.833171 5.923284 3.980351 2.079586 11 C 6.574426 4.006428 5.020891 3.737479 1.344761 12 C 4.064675 3.017896 5.790666 2.422225 1.442580 13 C 4.020793 2.878515 4.879550 1.405316 2.475284 14 C 2.853068 2.975695 5.903501 2.441088 3.830670 15 C 3.735265 3.783297 5.655743 2.948964 5.025250 16 C 1.735603 4.196015 7.172759 2.918084 4.244797 17 C 1.714910 6.304616 9.519419 4.936407 5.872889 18 C 2.542175 6.308641 8.750625 4.019456 5.279059 19 C 8.184693 11.501001 12.122487 7.877486 9.042543 20 C 3.980345 7.581058 9.417582 4.675661 5.965277 21 C 4.700571 8.666830 10.757019 5.990052 6.939508 22 C 6.075342 9.886551 11.531946 6.867864 7.836900 23 C 6.760125 10.148018 11.101751 6.668121 7.883756 24 C 6.290939 9.244278 9.809435 5.519159 7.041516 25 C 4.973597 7.930718 8.897022 4.389516 6.034087 26 C 5.258673 2.375958 3.627785 2.357993 2.966801 27 C 6.426771 3.626433 2.351108 2.647605 3.573141 28 C 7.605818 4.082025 1.346502 4.033988 4.576550 29 C 7.852299 3.620342 2.355985 4.946929 5.059404 30 C 6.930625 2.346900 3.614183 4.797316 4.649107 31 C 5.597955 1.355519 4.073234 3.684872 3.642709 32 H 7.984061 6.907030 6.541994 4.699261 3.121525 33 H 6.754289 3.392571 4.821101 4.228511 2.133725 34 H 4.075196 4.768771 5.748552 0.978865 3.223178 35 H 2.859927 2.253754 6.250272 3.360876 4.106528 36 H 2.450973 7.219041 10.599401 5.998132 6.794106 37 H 4.426606 8.678667 11.291222 6.495468 7.188974 38 H 6.776827 10.748967 12.573098 7.887551 8.678406 39 H 7.116361 9.685697 9.643902 5.713643 7.377682 40 H 4.911909 7.314294 7.903688 3.553877 5.559681 41 H 6.564604 4.514986 2.592645 2.249064 3.685199 42 H 8.891102 4.508492 2.599915 5.991816 6.022455 43 H 7.372668 2.559881 4.514140 5.767403 5.390215 44 H 4.133360 2.328969 6.119378 3.364719 2.073244 45 H 3.479114 3.849704 6.734369 2.719584 2.045155 46 H 4.212029 4.629583 5.542298 2.606564 5.142629 47 H 3.503818 4.357778 6.635503 3.934630 5.938012 48 H 4.637830 3.450902 4.938054 3.341870 5.219182 6 7 8 9 10 6 N 0.000000 7 N 2.263810 0.000000 8 N 4.398168 6.362231 0.000000 9 N 9.031757 11.093748 7.618620 0.000000 10 C 1.321502 1.358197 5.675686 9.778368 0.000000 11 C 2.203898 1.321940 5.601518 11.192342 2.085633 12 C 2.429266 3.595360 3.335237 9.946739 3.465175 13 C 3.270624 4.339498 2.930606 9.928176 4.232673 14 C 4.594272 5.837397 2.467226 10.022011 5.685844 15 C 5.703369 6.830712 3.162249 10.340569 6.704250 16 C 4.694826 6.388901 1.304079 8.881122 5.952258 17 C 5.978098 7.994998 2.304800 7.759526 7.298716 18 C 5.177298 7.297163 1.376186 6.856422 6.478698 19 C 8.101088 10.225438 6.471893 1.163357 8.936134 20 C 5.534758 7.766240 2.455098 5.389730 6.750559 21 C 6.422979 8.683178 3.724063 4.829998 7.602328 22 C 7.130749 9.383592 4.867734 3.506721 8.195943 23 C 7.056692 9.252028 5.075684 2.592338 8.016433 24 C 6.256269 8.394480 4.239873 3.511696 7.209251 25 C 5.444160 7.612195 2.859384 4.834061 6.535540 26 C 3.971637 4.239086 4.389076 11.247705 4.554378 27 C 4.298249 4.252458 5.152298 11.395281 4.599719 28 C 5.368070 4.785403 6.507283 12.703633 5.418924 29 C 6.075254 5.277757 7.181104 13.802773 6.123228 30 C 5.849822 5.263657 6.657837 13.689790 6.089329 31 C 4.869134 4.766093 5.325840 12.478103 5.357066 32 H 2.100052 2.150153 6.296934 9.462354 1.081599 33 H 3.231413 2.149982 6.090450 12.142131 3.145740 34 H 3.227011 4.967703 1.863222 8.079434 4.334848 35 H 5.080050 6.090440 3.316825 10.925018 6.117528 36 H 6.843467 8.890152 3.348697 7.719997 8.153852 37 H 6.791355 9.016938 4.065040 5.635098 8.003278 38 H 7.952864 10.192584 5.827890 3.485760 8.989579 39 H 6.526502 8.535347 4.882364 3.495060 7.347922 40 H 5.063294 7.106525 2.513182 5.650981 6.121326 41 H 4.075555 4.305007 4.898343 10.579051 4.380169 42 H 7.013983 5.985728 8.257537 14.800262 6.933482 43 H 6.658021 5.963693 7.420527 14.609152 6.879655 44 H 3.260794 3.971504 4.052459 10.883514 4.124663 45 H 2.521402 4.200400 2.735135 9.126438 3.757927 46 H 5.589997 6.844307 2.966593 9.597145 6.569668 47 H 6.613509 7.834909 3.481161 10.558809 7.680041 48 H 6.033904 6.812610 4.162098 11.284200 6.884041 11 12 13 14 15 11 C 0.000000 12 C 2.516517 0.000000 13 C 3.320798 1.554270 0.000000 14 C 4.741975 2.544180 1.562204 0.000000 15 C 5.809308 3.913554 2.553564 1.533032 0.000000 16 C 5.410501 2.953142 2.504338 1.501649 2.480362 17 C 7.165246 4.739167 4.782401 3.913775 4.686744 18 C 6.605635 4.329471 4.224095 3.661918 4.347001 19 C 10.235158 8.870564 8.844524 8.890240 9.238593 20 C 7.295456 5.292598 5.221372 4.916516 5.469031 21 C 8.273223 6.318538 6.459074 6.129402 6.767322 22 C 9.136629 7.391897 7.518829 7.324107 7.877874 23 C 9.128769 7.586458 7.549438 7.515724 7.912301 24 C 8.252520 6.759020 6.525963 6.571312 6.842651 25 C 7.292791 5.570478 5.277661 5.211383 5.533744 26 C 3.190970 2.504065 1.519986 2.533903 2.999015 27 C 3.545067 3.556051 2.529074 3.634104 3.692999 28 C 4.179677 4.689750 3.803816 4.785760 4.700356 29 C 4.506323 5.050215 4.346716 5.134994 5.134550 30 C 4.227958 4.371640 3.844174 4.422116 4.656197 31 C 3.578287 3.098372 2.556914 3.113840 3.613726 32 H 3.130124 4.452165 5.157068 6.589232 7.549087 33 H 1.080645 2.849255 3.521303 4.804936 5.820324 34 H 4.344662 2.659739 1.921779 2.473916 3.056240 35 H 4.870103 2.742659 2.169562 1.093183 2.158754 36 H 8.087704 5.694889 5.842134 4.952280 5.690958 37 H 8.522034 6.467486 6.752187 6.298095 7.052889 38 H 9.970813 8.247812 8.479390 8.257723 8.862604 39 H 8.501700 7.226154 6.872292 7.047360 7.178488 40 H 6.755787 5.103290 4.570703 4.584561 4.748663 41 H 3.836304 3.797109 2.722918 3.879985 3.849527 42 H 5.331122 6.095270 5.431022 6.188836 6.105907 43 H 4.900875 5.056382 4.694404 5.094472 5.365940 44 H 2.733186 1.090473 2.194371 2.816009 4.228998 45 H 3.310847 1.091084 2.181124 2.747595 4.184781 46 H 5.980912 4.211626 2.772514 2.166595 1.092417 47 H 6.772847 4.711082 3.507512 2.172481 1.093015 48 H 5.769878 4.233103 2.816295 2.171959 1.093057 16 17 18 19 20 16 C 0.000000 17 C 2.431480 0.000000 18 C 2.227236 1.371550 0.000000 19 C 7.726786 6.610409 5.693071 0.000000 20 C 3.590399 2.535640 1.466778 4.226391 0.000000 21 C 4.716356 3.032491 2.500641 3.716938 1.403115 22 C 5.971631 4.410507 3.771845 2.451238 2.424207 23 C 6.314804 5.205812 4.264086 1.428993 2.797399 24 C 5.532888 4.942750 3.760212 2.451233 2.424785 25 C 4.149269 3.760145 2.481997 3.717311 1.402860 26 C 3.849176 6.218108 5.712776 10.194554 6.700342 27 C 4.868259 7.213853 6.512319 10.409318 7.302461 28 C 6.128472 8.515234 7.871650 11.740715 8.686986 29 C 6.575996 8.977721 8.521027 12.800081 9.489759 30 C 5.862794 8.203366 7.931419 12.634281 9.040623 31 C 4.511581 6.831710 6.572264 11.400002 7.709168 32 H 6.739150 7.901379 6.991668 8.716397 7.049883 33 H 5.680120 7.576164 7.150799 11.154927 7.991502 34 H 2.409001 4.126528 3.101157 7.013544 3.698304 35 H 2.121175 4.272135 4.331604 9.780208 5.693271 36 H 3.491013 1.081029 2.215249 6.611340 2.941837 37 H 4.823289 2.747365 2.727634 4.584571 2.163027 38 H 6.861880 5.078122 4.648287 2.672909 3.409066 39 H 6.176191 5.882125 4.631416 2.673339 3.409751 40 H 3.768160 4.026365 2.681429 4.593453 2.152799 41 H 4.889622 7.109196 6.232457 9.636141 6.833202 42 H 7.643865 10.049226 9.600979 13.814747 10.562285 43 H 6.507718 8.767800 8.637087 13.535593 9.822482 44 H 3.368330 5.097479 4.959852 9.792061 6.064367 45 H 2.554172 3.876319 3.482692 8.036113 4.409674 46 H 2.755414 4.792165 4.171108 8.531583 5.057259 47 H 2.702569 4.525260 4.423657 9.447699 5.604443 48 H 3.434522 5.722309 5.398257 10.199420 6.507481 21 22 23 24 25 21 C 0.000000 22 C 1.385966 0.000000 23 C 2.411257 1.402898 0.000000 24 C 2.793327 2.431074 1.402107 0.000000 25 C 2.418423 2.792830 2.410937 1.386709 0.000000 26 C 7.964450 8.994944 8.942426 7.841168 6.641987 27 C 8.621983 9.514110 9.259855 8.047198 6.980059 28 C 10.008227 10.898200 10.618296 9.384839 8.345054 29 C 10.776279 11.767492 11.614207 10.434396 9.311068 30 C 10.264740 11.359580 11.370411 10.283168 9.066348 31 C 8.909464 10.031140 10.105051 9.069251 7.817229 32 H 7.809164 8.230472 7.943075 7.191108 6.714324 33 H 8.999724 9.949424 9.997690 9.101612 8.059668 34 H 5.022981 5.913584 5.760396 4.652668 3.461312 35 H 6.795888 8.062240 8.382791 7.524636 6.151663 36 H 2.940356 4.261682 5.278453 5.289497 4.289471 37 H 1.085445 2.135698 3.391021 3.878539 3.406247 38 H 2.149640 1.085072 2.159537 3.412948 3.877860 39 H 3.878487 3.413224 2.158961 1.085180 2.150613 40 H 3.399875 3.877481 3.395948 2.145049 1.084690 41 H 8.168521 8.944180 8.558235 7.294604 6.331406 42 H 11.854745 12.833399 12.650486 11.450864 10.351243 43 H 11.001412 12.149211 12.242764 11.200450 9.949973 44 H 7.011687 8.163471 8.479464 7.718930 6.492747 45 H 5.330392 6.426502 6.732098 6.032745 4.852533 46 H 6.420236 7.401993 7.267912 6.103766 4.874707 47 H 6.815889 7.968457 8.105435 7.126305 5.812746 48 H 7.821246 8.915902 8.897778 7.775275 6.497571 26 27 28 29 30 26 C 0.000000 27 C 1.394745 0.000000 28 C 2.408929 1.387388 0.000000 29 C 2.827292 2.431585 1.387726 0.000000 30 C 2.445016 2.789199 2.385248 1.391898 0.000000 31 C 1.396703 2.382886 2.726767 2.397819 1.386541 32 H 5.522291 5.424015 6.209999 7.007010 7.084725 33 H 3.025874 3.484038 3.854910 3.858517 3.439774 34 H 3.193322 3.613746 5.000224 5.879770 5.632578 35 H 2.763159 4.052485 5.013467 5.064732 4.101136 36 H 7.273545 8.290034 9.587277 10.020845 9.202671 37 H 8.270640 9.070322 10.443784 11.097849 10.461306 38 H 9.971302 10.533825 11.918932 12.759638 12.307539 39 H 8.065438 8.084759 9.366233 10.508262 10.500057 40 H 5.831164 6.056790 7.399714 8.412166 8.256143 41 H 2.147371 1.082983 2.149236 3.407484 3.872092 42 H 3.911736 3.408536 2.150240 1.084642 2.165288 43 H 3.413256 3.873584 3.383380 2.165379 1.084902 44 H 2.738008 3.971292 4.901295 4.956820 4.032232 45 H 3.453507 4.464229 5.683406 6.109446 5.415958 46 H 3.326291 3.688059 4.785964 5.485121 5.246541 47 H 4.007508 4.754571 5.683531 5.999707 5.423552 48 H 2.663044 3.215478 3.972000 4.279693 3.872957 31 32 33 34 35 31 C 0.000000 32 H 6.393076 0.000000 33 H 2.990478 4.161671 0.000000 34 H 4.428534 4.962001 4.918311 0.000000 35 H 2.819413 7.096826 4.726532 3.478672 0.000000 36 H 7.832517 8.707187 8.505479 5.166408 5.219305 37 H 9.081970 8.279071 9.183740 5.552893 6.812376 38 H 10.964259 8.980969 10.788704 6.936387 8.934325 39 H 9.365271 7.237389 9.374382 4.953026 8.061462 40 H 7.065356 6.368789 7.479771 2.691963 5.605803 41 H 3.371435 5.055187 4.057177 3.178353 4.537362 42 H 3.392104 7.768252 4.620900 6.935251 6.074104 43 H 2.137825 7.895495 3.977055 6.553115 4.570124 44 H 2.801510 5.162207 2.692645 3.641226 2.568561 45 H 4.098761 4.607849 3.796365 2.550762 3.045475 46 H 4.248764 7.303838 6.150419 2.625419 3.064286 47 H 4.422170 8.523320 6.748888 3.868659 2.518054 48 H 3.065068 7.769791 5.620823 3.725494 2.482844 36 37 38 39 40 36 H 0.000000 37 H 2.326113 0.000000 38 H 4.727518 2.462835 0.000000 39 H 6.303033 4.963666 4.307433 0.000000 40 H 4.755995 4.301885 4.962528 2.477890 0.000000 41 H 8.184428 8.728110 9.984799 7.230290 5.366361 42 H 11.088987 12.182346 13.830040 11.482368 9.432761 43 H 9.719027 11.114849 13.066582 11.469071 9.179764 44 H 5.986551 7.018503 8.965602 8.242252 6.067368 45 H 4.777605 5.426985 7.239650 6.616217 4.564471 46 H 5.806479 6.863068 8.432094 6.325922 3.983336 47 H 5.422718 7.011865 8.906832 7.534944 5.134840 48 H 6.726012 8.111834 9.911923 8.031366 5.646017 41 42 43 44 45 41 H 0.000000 42 H 4.293450 0.000000 43 H 4.956551 2.523130 0.000000 44 H 4.457551 5.953004 4.513990 0.000000 45 H 4.537745 7.165097 6.070823 1.773220 0.000000 46 H 3.534142 6.448868 6.078500 4.762211 4.400622 47 H 4.928897 6.922967 5.999773 4.915897 4.839827 48 H 3.578440 5.184649 4.568356 4.420734 4.742125 46 47 48 46 H 0.000000 47 H 1.776118 0.000000 48 H 1.774260 1.773252 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2323738 0.0740360 0.0662243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.5993826475 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.5449775702 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= 0.005946 0.002750 -0.004325 Rot= 1.000000 -0.000143 0.000112 -0.000114 Ang= -0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 936. Iteration 1 A*A^-1 deviation from orthogonality is 1.61D-15 for 2922 2760. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 936. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 2792 2673. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26367050 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 0.000229886 -0.000092316 0.000000489 2 9 0.000115898 0.000232628 0.000109685 3 9 -0.000048889 0.000024238 0.000025134 4 8 0.000195378 0.000247084 -0.000579476 5 7 -0.000503818 -0.000357647 -0.000269614 6 7 0.000055315 0.000465467 -0.000428845 7 7 -0.000089939 -0.000291304 0.000319881 8 7 -0.000123816 -0.000293531 0.000269962 9 7 0.000126881 -0.000014443 -0.000197659 10 6 0.000839848 0.000043863 0.000313913 11 6 -0.000383068 0.000039078 -0.000060368 12 6 -0.000009697 0.000225263 -0.000051061 13 6 0.000317453 -0.000263342 0.000134778 14 6 -0.000024278 -0.000018729 0.000108049 15 6 -0.000052343 -0.000018856 -0.000025450 16 6 -0.000424787 0.000062285 -0.000049963 17 6 0.000034165 -0.000040755 0.000156217 18 6 -0.000101386 0.000060024 0.000060604 19 6 -0.000320282 0.000061060 0.000380161 20 6 -0.000042040 0.000019124 -0.000001613 21 6 0.000017530 -0.000028032 0.000125884 22 6 -0.000137587 0.000066214 0.000050539 23 6 0.000244351 -0.000064813 -0.000249335 24 6 -0.000076700 0.000058084 -0.000093915 25 6 0.000125951 -0.000050577 -0.000047777 26 6 0.000044145 0.000094733 0.000039532 27 6 0.000065495 0.000077139 0.000068558 28 6 0.000104181 -0.000037592 -0.000134957 29 6 -0.000040664 0.000013805 0.000017593 30 6 0.000001504 -0.000000851 0.000010960 31 6 0.000083275 0.000035928 -0.000067082 32 1 0.000072057 0.000016945 0.000044623 33 1 -0.000078391 -0.000101100 -0.000011310 34 1 -0.000122020 -0.000036870 0.000079475 35 1 0.000052418 -0.000215405 0.000065390 36 1 -0.000010951 -0.000003886 0.000022057 37 1 0.000008282 -0.000005382 0.000021123 38 1 -0.000027727 0.000008025 0.000020839 39 1 0.000024313 -0.000006464 -0.000033613 40 1 0.000030522 -0.000024003 -0.000001065 41 1 -0.000016991 0.000001282 0.000033023 42 1 0.000013911 -0.000001914 -0.000006480 43 1 -0.000008823 -0.000002662 0.000001778 44 1 -0.000104014 0.000006187 -0.000132168 45 1 -0.000103258 0.000065378 -0.000005513 46 1 0.000021142 0.000036541 0.000013743 47 1 0.000031485 0.000028024 -0.000003709 48 1 -0.000003913 -0.000017927 -0.000043019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000839848 RMS 0.000166671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000656444 RMS 0.000154366 Search for a local minimum. Step number 6 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= 6.81D-07 DEPred=-2.61D-05 R=-2.61D-02 Trust test=-2.61D-02 RLast= 4.76D-02 DXMaxT set to 1.26D-01 ITU= -1 1 0 -1 0 0 Eigenvalues --- 0.00250 0.00328 0.00629 0.00801 0.00846 Eigenvalues --- 0.01114 0.01204 0.01309 0.01513 0.01668 Eigenvalues --- 0.01699 0.01766 0.01801 0.01921 0.02014 Eigenvalues --- 0.02047 0.02067 0.02127 0.02134 0.02149 Eigenvalues --- 0.02168 0.02171 0.02182 0.02195 0.02201 Eigenvalues --- 0.02204 0.02217 0.02225 0.02231 0.02241 Eigenvalues --- 0.02244 0.02273 0.02298 0.02372 0.02462 Eigenvalues --- 0.02500 0.02540 0.03187 0.04468 0.04538 Eigenvalues --- 0.05033 0.05385 0.05518 0.05606 0.05626 Eigenvalues --- 0.05934 0.06829 0.08250 0.09419 0.12586 Eigenvalues --- 0.15384 0.15890 0.15997 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16042 0.16282 0.16926 Eigenvalues --- 0.18520 0.19238 0.21097 0.21781 0.21973 Eigenvalues --- 0.22428 0.22763 0.23169 0.23515 0.23581 Eigenvalues --- 0.23756 0.24009 0.24558 0.24915 0.24985 Eigenvalues --- 0.24996 0.24998 0.25000 0.25111 0.25690 Eigenvalues --- 0.26787 0.27394 0.29163 0.29963 0.30303 Eigenvalues --- 0.30611 0.33033 0.33221 0.34353 0.34446 Eigenvalues --- 0.34480 0.34578 0.34669 0.34813 0.35278 Eigenvalues --- 0.35359 0.35378 0.35390 0.35425 0.35435 Eigenvalues --- 0.35640 0.35861 0.35894 0.36004 0.36202 Eigenvalues --- 0.38641 0.40907 0.41509 0.41883 0.42322 Eigenvalues --- 0.43001 0.43453 0.44175 0.45338 0.45596 Eigenvalues --- 0.46553 0.46667 0.46856 0.46910 0.47434 Eigenvalues --- 0.47769 0.47846 0.48092 0.49671 0.52343 Eigenvalues --- 0.52523 0.53773 0.54246 0.55998 0.59252 Eigenvalues --- 0.63316 0.64166 1.25725 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-3.34679910D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.67582 0.62245 -0.13649 -0.06141 -0.03669 RFO-DIIS coefs: -0.06368 Iteration 1 RMS(Cart)= 0.01123744 RMS(Int)= 0.00002401 Iteration 2 RMS(Cart)= 0.00004300 RMS(Int)= 0.00000126 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000126 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27981 -0.00004 -0.00015 -0.00016 -0.00032 3.27950 R2 3.24071 0.00002 -0.00013 0.00022 0.00009 3.24080 R3 2.56156 0.00002 -0.00021 0.00031 0.00010 2.56166 R4 2.54452 -0.00006 0.00036 -0.00042 -0.00006 2.54446 R5 2.65566 -0.00017 0.00046 -0.00076 -0.00030 2.65537 R6 1.84979 0.00011 0.00033 -0.00022 0.00011 1.84989 R7 2.54951 0.00028 -0.00014 0.00035 0.00022 2.54972 R8 2.54123 -0.00024 -0.00011 -0.00012 -0.00023 2.54100 R9 2.72608 -0.00016 0.00035 -0.00065 -0.00031 2.72578 R10 2.49728 0.00008 -0.00001 0.00012 0.00011 2.49739 R11 2.56662 -0.00005 0.00008 -0.00020 -0.00012 2.56650 R12 2.49810 0.00041 0.00008 0.00021 0.00029 2.49840 R13 2.46435 0.00022 0.00012 0.00004 0.00016 2.46451 R14 2.60061 0.00009 0.00003 -0.00000 0.00003 2.60065 R15 2.19843 -0.00003 0.00007 -0.00014 -0.00007 2.19836 R16 2.04393 0.00009 -0.00004 0.00016 0.00012 2.04405 R17 2.04212 0.00002 -0.00004 0.00010 0.00006 2.04218 R18 2.93715 -0.00009 0.00001 -0.00037 -0.00036 2.93678 R19 2.06070 0.00011 0.00002 0.00011 0.00013 2.06083 R20 2.06185 -0.00001 -0.00009 0.00019 0.00010 2.06195 R21 2.95214 0.00066 0.00051 -0.00025 0.00027 2.95241 R22 2.87236 0.00007 -0.00014 0.00025 0.00012 2.87248 R23 2.89701 0.00001 0.00007 -0.00010 -0.00002 2.89699 R24 2.83770 0.00054 0.00013 0.00029 0.00041 2.83812 R25 2.06582 -0.00018 -0.00020 0.00017 -0.00003 2.06579 R26 2.06437 -0.00000 0.00002 -0.00003 -0.00001 2.06436 R27 2.06550 -0.00004 -0.00002 0.00002 0.00000 2.06550 R28 2.06558 0.00003 -0.00002 0.00005 0.00003 2.06561 R29 2.59185 -0.00013 -0.00001 -0.00007 -0.00008 2.59178 R30 2.04285 0.00003 0.00000 0.00001 0.00002 2.04287 R31 2.77181 -0.00004 0.00002 -0.00009 -0.00007 2.77174 R32 2.70040 -0.00004 -0.00010 0.00018 0.00008 2.70048 R33 2.65150 0.00009 0.00010 -0.00013 -0.00004 2.65146 R34 2.65102 0.00011 0.00008 -0.00013 -0.00005 2.65098 R35 2.61910 -0.00012 0.00004 -0.00012 -0.00008 2.61902 R36 2.05119 -0.00000 -0.00005 0.00008 0.00003 2.05122 R37 2.65109 0.00013 0.00005 -0.00005 -0.00001 2.65108 R38 2.05049 0.00002 -0.00003 0.00006 0.00003 2.05052 R39 2.64960 0.00007 0.00007 -0.00009 -0.00002 2.64958 R40 2.62050 -0.00011 0.00003 -0.00009 -0.00005 2.62045 R41 2.05069 0.00004 -0.00002 0.00005 0.00003 2.05072 R42 2.04977 0.00000 -0.00001 0.00002 0.00001 2.04978 R43 2.63569 0.00004 -0.00000 -0.00001 -0.00001 2.63567 R44 2.63939 -0.00000 0.00005 -0.00004 0.00001 2.63940 R45 2.62178 0.00009 -0.00008 0.00016 0.00008 2.62186 R46 2.04654 0.00000 0.00003 -0.00006 -0.00003 2.04651 R47 2.62242 0.00002 -0.00004 -0.00002 -0.00006 2.62237 R48 2.63031 0.00000 -0.00001 0.00006 0.00006 2.63036 R49 2.04968 0.00001 0.00000 -0.00002 -0.00002 2.04966 R50 2.62018 -0.00001 0.00004 -0.00009 -0.00005 2.62013 R51 2.05017 0.00000 -0.00002 0.00004 0.00002 2.05019 A1 1.56388 0.00028 0.00005 0.00034 0.00038 1.56427 A2 1.85073 -0.00018 0.00028 -0.00099 -0.00070 1.85003 A3 1.91622 -0.00027 0.00041 -0.00099 -0.00058 1.91564 A4 2.11045 0.00044 -0.00010 0.00130 0.00120 2.11165 A5 2.25206 -0.00017 -0.00031 -0.00017 -0.00048 2.25158 A6 1.78504 0.00056 -0.00064 0.00184 0.00120 1.78624 A7 1.78338 0.00042 -0.00055 0.00152 0.00097 1.78435 A8 1.96124 0.00017 0.00001 0.00026 0.00027 1.96150 A9 2.01226 -0.00063 0.00071 -0.00210 -0.00139 2.01087 A10 2.12072 0.00032 -0.00040 0.00112 0.00072 2.12144 A11 2.15018 0.00031 -0.00030 0.00097 0.00067 2.15085 A12 1.92781 -0.00008 0.00007 -0.00025 -0.00019 1.92762 A13 2.14416 -0.00007 0.00005 -0.00015 -0.00010 2.14406 A14 2.21117 0.00016 -0.00012 0.00042 0.00030 2.21147 A15 1.94286 -0.00022 0.00024 -0.00062 -0.00038 1.94249 A16 1.90371 0.00006 -0.00026 -0.00044 -0.00070 1.90301 A17 1.86444 0.00015 0.00008 0.00092 0.00101 1.86545 A18 1.93592 -0.00007 0.00009 -0.00078 -0.00069 1.93523 A19 1.91706 0.00014 -0.00007 0.00069 0.00062 1.91768 A20 1.89797 -0.00004 -0.00009 0.00030 0.00021 1.89818 A21 1.91558 0.00037 0.00008 0.00069 0.00077 1.91635 A22 1.93001 -0.00004 0.00052 -0.00021 0.00031 1.93032 A23 1.87383 -0.00022 -0.00057 0.00027 -0.00029 1.87354 A24 1.91017 -0.00010 -0.00005 -0.00002 -0.00008 1.91009 A25 1.90374 -0.00045 -0.00055 -0.00052 -0.00107 1.90267 A26 1.93009 0.00044 0.00055 -0.00020 0.00035 1.93043 A27 1.94034 -0.00024 0.00032 -0.00043 -0.00011 1.94022 A28 1.91343 0.00055 0.00058 0.00072 0.00129 1.91472 A29 1.88989 -0.00007 0.00001 -0.00047 -0.00046 1.88943 A30 1.91348 -0.00013 0.00005 -0.00030 -0.00025 1.91323 A31 1.90991 0.00011 -0.00027 0.00005 -0.00022 1.90970 A32 1.89613 -0.00022 -0.00072 0.00045 -0.00026 1.89587 A33 1.92145 -0.00006 0.00031 -0.00064 -0.00033 1.92112 A34 1.92896 -0.00001 -0.00020 0.00031 0.00011 1.92907 A35 1.92820 0.00005 0.00003 0.00013 0.00016 1.92835 A36 1.89757 0.00003 -0.00010 0.00014 0.00004 1.89761 A37 1.89460 0.00000 0.00011 -0.00018 -0.00007 1.89453 A38 1.89226 -0.00001 -0.00014 0.00024 0.00009 1.89236 A39 1.98237 -0.00035 -0.00003 -0.00036 -0.00040 1.98197 A40 2.15450 -0.00010 -0.00011 0.00057 0.00045 2.15495 A41 2.14631 0.00045 0.00016 -0.00021 -0.00006 2.14625 A42 1.92704 -0.00015 0.00005 -0.00031 -0.00027 1.92677 A43 2.10811 0.00008 -0.00013 0.00021 0.00008 2.10819 A44 2.24774 0.00007 0.00011 0.00004 0.00015 2.24790 A45 1.99015 0.00005 -0.00008 0.00011 0.00002 1.99017 A46 2.08402 -0.00004 0.00002 -0.00001 0.00002 2.08404 A47 2.20896 -0.00001 0.00006 -0.00009 -0.00003 2.20892 A48 2.11556 -0.00002 -0.00002 -0.00003 -0.00005 2.11551 A49 2.08968 -0.00003 -0.00001 0.00004 0.00002 2.08970 A50 2.07794 0.00006 0.00003 -0.00000 0.00003 2.07797 A51 2.10705 -0.00002 -0.00001 0.00002 0.00001 2.10706 A52 2.09772 0.00004 0.00010 -0.00012 -0.00002 2.09770 A53 2.07825 -0.00001 -0.00009 0.00009 0.00001 2.07825 A54 2.08869 -0.00004 -0.00010 0.00012 0.00002 2.08872 A55 2.10163 -0.00001 -0.00012 0.00016 0.00004 2.10167 A56 2.09282 0.00004 0.00022 -0.00028 -0.00006 2.09276 A57 2.09258 -0.00013 -0.00011 0.00004 -0.00007 2.09251 A58 2.09354 0.00007 -0.00008 0.00024 0.00016 2.09370 A59 2.09706 0.00006 0.00019 -0.00028 -0.00009 2.09698 A60 2.08830 -0.00002 -0.00015 0.00026 0.00010 2.08840 A61 2.09290 0.00003 0.00021 -0.00030 -0.00009 2.09281 A62 2.10198 -0.00001 -0.00006 0.00004 -0.00001 2.10197 A63 2.10728 -0.00004 0.00004 -0.00012 -0.00008 2.10720 A64 2.08241 0.00006 0.00010 -0.00001 0.00009 2.08250 A65 2.09346 -0.00002 -0.00014 0.00013 -0.00001 2.09346 A66 2.10000 -0.00006 -0.00027 0.00030 0.00003 2.10003 A67 2.13672 0.00009 0.00026 -0.00031 -0.00006 2.13667 A68 2.04586 -0.00003 -0.00004 0.00003 -0.00002 2.04584 A69 2.09372 0.00002 -0.00001 0.00001 -0.00000 2.09372 A70 2.08774 -0.00005 0.00013 -0.00027 -0.00014 2.08760 A71 2.10171 0.00003 -0.00011 0.00026 0.00014 2.10186 A72 2.07035 0.00003 -0.00015 0.00020 0.00005 2.07040 A73 2.07694 0.00001 0.00004 -0.00011 -0.00007 2.07688 A74 2.13589 -0.00004 0.00011 -0.00009 0.00002 2.13591 A75 2.06319 0.00001 -0.00009 0.00005 -0.00004 2.06315 A76 2.10059 -0.00002 0.00020 -0.00022 -0.00002 2.10057 A77 2.11941 0.00001 -0.00011 0.00017 0.00006 2.11947 A78 2.08239 0.00001 0.00003 0.00000 0.00003 2.08242 A79 2.11920 0.00000 -0.00012 0.00016 0.00004 2.11924 A80 2.08159 -0.00001 0.00009 -0.00017 -0.00007 2.08152 A81 2.08336 -0.00002 0.00005 -0.00011 -0.00006 2.08330 A82 2.05446 -0.00001 -0.00007 0.00011 0.00005 2.05451 A83 2.14532 0.00003 0.00000 0.00001 0.00001 2.14533 A84 3.13573 0.00051 0.00406 0.00482 0.00888 3.14461 A85 3.14264 -0.00004 -0.00124 0.00123 -0.00001 3.14263 D1 0.00018 0.00005 -0.00171 0.00438 0.00266 0.00284 D2 3.13770 0.00004 -0.00176 0.00338 0.00162 3.13932 D3 0.00782 -0.00003 0.00185 -0.00427 -0.00242 0.00540 D4 -3.10989 -0.00002 0.00052 -0.00156 -0.00105 -3.11093 D5 1.27760 0.00021 0.00373 -0.00165 0.00208 1.27968 D6 -0.83150 0.00012 0.00341 -0.00193 0.00148 -0.83002 D7 -2.93855 -0.00026 0.00279 -0.00173 0.00106 -2.93749 D8 0.00937 -0.00001 0.00028 -0.00089 -0.00061 0.00876 D9 3.05845 -0.00001 0.00026 0.00051 0.00078 3.05922 D10 -0.01098 0.00001 -0.00041 0.00110 0.00069 -0.01029 D11 3.14062 -0.00001 0.00050 -0.00102 -0.00052 3.14009 D12 -3.05036 -0.00003 -0.00042 -0.00054 -0.00096 -3.05132 D13 0.10123 -0.00006 0.00048 -0.00266 -0.00217 0.09906 D14 -1.56072 -0.00011 0.00064 -0.00054 0.00009 -1.56063 D15 2.58064 0.00009 0.00054 0.00115 0.00169 2.58233 D16 0.53207 0.00002 0.00074 0.00052 0.00126 0.53333 D17 1.46873 -0.00010 0.00067 0.00113 0.00180 1.47053 D18 -0.67310 0.00010 0.00058 0.00283 0.00340 -0.66970 D19 -2.72167 0.00003 0.00077 0.00219 0.00297 -2.71871 D20 -0.00510 0.00001 -0.00007 0.00044 0.00037 -0.00473 D21 3.12909 -0.00001 -0.00001 0.00002 0.00002 3.12911 D22 -0.00116 -0.00001 -0.00016 0.00018 0.00002 -0.00114 D23 -3.13521 0.00001 -0.00022 0.00061 0.00038 -3.13483 D24 0.00719 -0.00000 0.00033 -0.00075 -0.00042 0.00677 D25 3.13830 0.00002 -0.00061 0.00147 0.00085 3.13915 D26 -0.00821 -0.00006 0.00107 -0.00320 -0.00213 -0.01034 D27 3.13744 -0.00004 0.00112 -0.00222 -0.00110 3.13634 D28 0.01460 0.00004 0.00041 -0.00020 0.00021 0.01481 D29 -3.13800 0.00003 -0.00011 0.00076 0.00065 -3.13735 D30 0.93380 -0.00002 0.00143 0.00582 0.00725 0.94104 D31 3.05484 0.00010 0.00209 0.00598 0.00807 3.06290 D32 -1.11464 0.00030 0.00238 0.00540 0.00778 -1.10686 D33 3.05700 -0.00015 0.00133 0.00429 0.00562 3.06262 D34 -1.10515 -0.00003 0.00199 0.00445 0.00644 -1.09871 D35 1.00856 0.00017 0.00228 0.00387 0.00615 1.01471 D36 -1.12754 -0.00016 0.00122 0.00462 0.00584 -1.12170 D37 0.99349 -0.00003 0.00188 0.00478 0.00666 1.00015 D38 3.10720 0.00016 0.00218 0.00419 0.00637 3.11357 D39 -1.04441 0.00014 0.00215 0.00078 0.00292 -1.04149 D40 1.07410 0.00019 0.00280 0.00060 0.00340 1.07751 D41 3.14014 0.00020 0.00227 0.00128 0.00355 -3.13950 D42 3.12646 -0.00023 0.00175 0.00007 0.00182 3.12828 D43 -1.03821 -0.00018 0.00240 -0.00010 0.00230 -1.03591 D44 1.02782 -0.00017 0.00188 0.00057 0.00245 1.03027 D45 1.02879 0.00012 0.00212 0.00085 0.00298 1.03177 D46 -3.13588 0.00017 0.00277 0.00068 0.00346 -3.13242 D47 -1.06984 0.00018 0.00225 0.00135 0.00361 -1.06624 D48 -0.04272 0.00014 0.00812 -0.00041 0.00772 -0.03500 D49 3.13713 0.00025 0.00983 -0.00092 0.00891 -3.13714 D50 2.03196 0.00021 0.00760 0.00029 0.00788 2.03984 D51 -1.07138 0.00031 0.00931 -0.00023 0.00908 -1.06230 D52 -2.14971 0.00007 0.00752 -0.00020 0.00732 -2.14239 D53 1.03014 0.00017 0.00923 -0.00072 0.00851 1.03865 D54 1.00545 0.00020 0.00090 -0.00115 -0.00025 1.00519 D55 3.10199 0.00019 0.00084 -0.00118 -0.00034 3.10164 D56 -1.08691 0.00020 0.00054 -0.00060 -0.00005 -1.08697 D57 -1.11304 -0.00025 -0.00007 -0.00157 -0.00164 -1.11467 D58 0.98350 -0.00025 -0.00012 -0.00160 -0.00173 0.98178 D59 3.07779 -0.00024 -0.00042 -0.00102 -0.00144 3.07635 D60 3.09219 0.00004 0.00094 -0.00197 -0.00103 3.09116 D61 -1.09445 0.00003 0.00088 -0.00201 -0.00112 -1.09558 D62 0.99983 0.00004 0.00059 -0.00142 -0.00083 0.99900 D63 2.35366 -0.00000 0.00100 -0.00538 -0.00438 2.34928 D64 -0.79238 -0.00002 0.00095 -0.00647 -0.00552 -0.79790 D65 -1.79492 -0.00003 0.00180 -0.00564 -0.00384 -1.79877 D66 1.34222 -0.00005 0.00175 -0.00673 -0.00498 1.33724 D67 0.29151 -0.00011 0.00107 -0.00549 -0.00441 0.28710 D68 -2.85453 -0.00013 0.00102 -0.00657 -0.00555 -2.86009 D69 -0.01417 0.00001 -0.00168 0.00348 0.00179 -0.01237 D70 3.13936 0.00002 -0.00112 0.00244 0.00132 3.14068 D71 3.10110 -0.00001 -0.00022 0.00050 0.00028 3.10138 D72 -0.02855 -0.00000 0.00034 -0.00054 -0.00019 -0.02875 D73 2.85104 -0.00000 0.00046 -0.00085 -0.00039 2.85065 D74 -0.28827 -0.00000 0.00057 -0.00104 -0.00047 -0.28874 D75 -0.30306 -0.00001 -0.00013 0.00023 0.00011 -0.30295 D76 2.84081 -0.00001 -0.00002 0.00004 0.00003 2.84084 D77 3.13333 -0.00000 0.00026 -0.00038 -0.00011 3.13322 D78 -0.02815 -0.00000 0.00044 -0.00066 -0.00022 -0.02837 D79 -0.01053 -0.00000 0.00015 -0.00019 -0.00003 -0.01056 D80 3.11118 -0.00000 0.00033 -0.00047 -0.00014 3.11104 D81 -3.13667 0.00000 -0.00025 0.00035 0.00010 -3.13657 D82 -0.00401 -0.00000 -0.00030 0.00032 0.00001 -0.00400 D83 0.00715 0.00000 -0.00014 0.00017 0.00003 0.00718 D84 3.13981 -0.00000 -0.00020 0.00013 -0.00007 3.13975 D85 0.00681 -0.00000 -0.00003 0.00003 -0.00001 0.00681 D86 3.13820 0.00000 0.00002 -0.00001 0.00001 3.13821 D87 -3.11512 0.00000 -0.00021 0.00031 0.00010 -3.11502 D88 0.01627 0.00000 -0.00016 0.00027 0.00012 0.01638 D89 3.13797 0.00001 -0.00012 0.00025 0.00013 3.13809 D90 0.00037 0.00000 -0.00010 0.00015 0.00005 0.00042 D91 0.00653 0.00000 -0.00017 0.00028 0.00011 0.00664 D92 -3.13107 -0.00000 -0.00015 0.00019 0.00004 -3.13103 D93 -3.14129 -0.00001 0.00013 -0.00026 -0.00013 -3.14142 D94 0.00408 -0.00000 0.00018 -0.00026 -0.00008 0.00400 D95 -0.00370 -0.00000 0.00011 -0.00017 -0.00006 -0.00376 D96 -3.14151 0.00000 0.00016 -0.00017 -0.00000 -3.14151 D97 -0.00013 0.00000 0.00001 0.00001 0.00002 -0.00010 D98 -3.13273 0.00001 0.00007 0.00005 0.00011 -3.13262 D99 3.13767 -0.00000 -0.00004 0.00000 -0.00004 3.13763 D100 0.00506 0.00000 0.00002 0.00004 0.00006 0.00512 D101 -3.10287 -0.00001 0.00058 -0.00092 -0.00034 -3.10321 D102 0.03236 0.00004 0.00133 -0.00110 0.00023 0.03259 D103 0.00241 -0.00010 -0.00104 -0.00044 -0.00148 0.00094 D104 3.13764 -0.00005 -0.00029 -0.00062 -0.00091 3.13673 D105 -0.02971 0.00013 0.00125 -0.00019 0.00105 -0.02866 D106 3.10197 -0.00002 -0.00073 0.00093 0.00020 3.10217 D107 -3.13417 0.00023 0.00291 -0.00070 0.00221 -3.13196 D108 -0.00248 0.00008 0.00094 0.00042 0.00136 -0.00113 D109 3.13876 0.00004 0.00033 0.00019 0.00053 3.13929 D110 -0.00069 0.00005 0.00039 0.00029 0.00067 -0.00002 D111 0.00359 -0.00001 -0.00042 0.00038 -0.00005 0.00354 D112 -3.13586 0.00000 -0.00037 0.00047 0.00010 -3.13576 D113 -3.14056 0.00004 0.00049 0.00001 0.00049 -3.14007 D114 0.00089 -0.00001 -0.00009 0.00009 0.00001 0.00089 D115 -0.00111 0.00003 0.00043 -0.00008 0.00035 -0.00077 D116 3.14033 -0.00002 -0.00015 0.00000 -0.00014 3.14019 D117 0.00109 -0.00005 -0.00055 0.00005 -0.00050 0.00059 D118 -3.14129 -0.00007 -0.00104 0.00037 -0.00067 3.14122 D119 -3.14036 -0.00000 0.00003 -0.00004 -0.00000 -3.14036 D120 0.00045 -0.00003 -0.00046 0.00028 -0.00018 0.00027 D121 3.13257 -0.00015 -0.00208 0.00087 -0.00121 3.13136 D122 0.00073 -0.00001 -0.00014 -0.00023 -0.00037 0.00036 D123 -0.00826 -0.00013 -0.00160 0.00056 -0.00104 -0.00930 D124 -3.14010 0.00002 0.00034 -0.00054 -0.00020 -3.14029 Item Value Threshold Converged? Maximum Force 0.000656 0.000002 NO RMS Force 0.000154 0.000001 NO Maximum Displacement 0.052326 0.000006 NO RMS Displacement 0.011242 0.000004 NO Predicted change in Energy=-1.651064D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.000352 7.969433 6.700268 2 9 0 -2.015964 10.799152 2.825518 3 9 0 2.459680 9.478552 0.051807 4 8 0 1.046749 8.392311 4.504118 5 7 0 1.086262 11.154142 5.099366 6 7 0 2.106234 10.868476 5.935156 7 7 0 2.714264 12.472476 4.459425 8 7 0 -0.529536 7.364176 6.475547 9 7 0 3.822468 4.281637 11.914209 10 6 0 3.054883 11.686004 5.512974 11 6 0 1.466734 12.102558 4.225407 12 6 0 -0.143959 10.402440 5.144854 13 6 0 -0.085963 9.167484 4.203218 14 6 0 -1.390016 8.323635 4.371420 15 6 0 -1.382690 7.102675 3.444408 16 6 0 -1.521026 7.872873 5.798045 17 6 0 -2.204661 7.285134 8.056620 18 6 0 -0.889220 7.032594 7.761865 19 6 0 3.020627 4.751152 11.214265 20 6 0 0.112094 6.451826 8.662648 21 6 0 -0.091031 6.418119 10.050552 22 6 0 0.857463 5.857994 10.891624 23 6 0 2.037579 5.325948 10.350918 24 6 0 2.256294 5.361316 8.966438 25 6 0 1.298253 5.920738 8.134519 26 6 0 0.060395 9.645632 2.767773 27 6 0 1.200513 9.324481 2.031370 28 6 0 1.347109 9.802949 0.737329 29 6 0 0.391228 10.603657 0.128347 30 6 0 -0.751639 10.930442 0.852592 31 6 0 -0.896133 10.451041 2.145542 32 1 0 4.025893 11.719655 5.988370 33 1 0 0.811468 12.489237 3.457967 34 1 0 0.848649 7.942342 5.350623 35 1 0 -2.244054 8.960618 4.126708 36 1 0 -2.743513 7.087495 8.972710 37 1 0 -0.989179 6.849323 10.481386 38 1 0 0.696635 5.837413 11.964530 39 1 0 3.170515 4.948567 8.552327 40 1 0 1.458870 5.943044 7.062012 41 1 0 1.969250 8.705979 2.477815 42 1 0 0.540185 10.960734 -0.884934 43 1 0 -1.531821 11.553116 0.427587 44 1 0 -0.971967 11.058706 4.874661 45 1 0 -0.277688 10.075735 6.177307 46 1 0 -0.504642 6.484607 3.645387 47 1 0 -2.280139 6.498334 3.599458 48 1 0 -1.354457 7.417062 2.397904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.897960 0.000000 3 F 8.734496 5.428522 0.000000 4 O 4.623952 4.241555 4.795765 0.000000 5 N 5.422700 3.862669 5.492880 2.825525 0.000000 6 N 5.921745 5.164026 6.055626 3.049880 1.349255 7 N 7.612859 5.276810 5.334369 4.407987 2.190416 8 N 2.553776 5.227929 7.393946 2.725485 4.343791 9 N 9.345368 12.616243 13.022354 8.916934 10.057844 10 C 7.203364 5.807100 5.920427 3.987331 2.080725 11 C 6.569819 3.973379 5.028945 3.744329 1.344640 12 C 4.061750 3.006842 5.794104 2.422591 1.442418 13 C 4.020479 2.878419 4.879680 1.405159 2.474672 14 C 2.853450 2.984930 5.900258 2.441341 3.830617 15 C 3.737476 3.801052 5.649632 2.947595 5.024838 16 C 1.735436 4.200474 7.172411 2.921906 4.248862 17 C 1.714958 6.304630 9.520724 4.941435 5.877478 18 C 2.541955 6.310628 8.754590 4.026131 5.289479 19 C 8.184479 11.502896 12.135215 7.885449 9.062672 20 C 3.980124 7.582873 9.424374 4.683208 5.979779 21 C 4.700546 8.666021 10.763237 5.996241 6.951990 22 C 6.075227 9.886035 11.540242 6.874506 7.851865 23 C 6.759883 10.149818 11.112784 6.676032 7.902635 24 C 6.290479 9.248412 9.821590 5.528311 7.062580 25 C 4.973152 7.935266 8.907143 4.399062 6.053562 26 C 5.257598 2.375964 3.627803 2.357669 2.960462 27 C 6.425110 3.626437 2.351151 2.647086 3.573977 28 C 7.603870 4.082060 1.346473 4.033461 4.573963 29 C 7.850611 3.620432 2.355889 4.946426 5.049470 30 C 6.929618 2.346954 3.614113 4.796869 4.632820 31 C 5.597468 1.355570 4.073198 3.684568 3.626200 32 H 7.996192 6.881497 6.535928 4.706328 3.122749 33 H 6.743227 3.354214 4.835572 4.234925 2.133584 34 H 4.078859 4.769017 5.747418 0.978921 3.230363 35 H 2.859658 2.263919 6.244854 3.360774 4.104707 36 H 2.451076 7.217596 10.600608 6.003078 6.797616 37 H 4.426773 8.675699 11.295291 6.500274 7.197573 38 H 6.776849 10.747027 12.580906 7.893532 8.691944 39 H 7.115853 9.691504 9.658411 5.723439 7.401095 40 H 4.911393 7.321484 7.914823 3.565330 5.580892 41 H 6.562664 4.514886 2.592856 2.248399 3.694009 42 H 8.889239 4.508599 2.599771 5.991267 6.012276 43 H 7.371967 2.559869 4.514101 5.766959 5.370202 44 H 4.121989 2.314365 6.126419 3.364844 2.072657 45 H 3.481795 3.844401 6.735841 2.718016 2.045795 46 H 4.214922 4.644521 5.537575 2.604528 5.142916 47 H 3.506831 4.377877 6.628228 3.933668 5.937923 48 H 4.639441 3.472603 4.929661 3.339616 5.217353 6 7 8 9 10 6 N 0.000000 7 N 2.262808 0.000000 8 N 4.418079 6.378222 0.000000 9 N 9.059856 11.130668 7.617153 0.000000 10 C 1.321562 1.358133 5.696737 9.817823 0.000000 11 C 2.203443 1.322095 5.612530 11.217574 2.086520 12 C 2.430048 3.595039 3.339231 9.950927 3.466359 13 C 3.270888 4.339342 2.934648 9.930092 4.233594 14 C 4.598396 5.836587 2.467456 10.020050 5.689095 15 C 5.705932 6.830084 3.159757 10.333899 6.706558 16 C 4.706320 6.394211 1.304161 8.880168 5.963236 17 C 5.993727 8.002759 2.304796 7.760688 7.314411 18 C 5.198423 7.313243 1.376203 6.856364 6.501361 19 C 8.131836 10.263555 6.472016 1.163321 8.977642 20 C 5.560810 7.790161 2.455093 5.389735 6.780640 21 C 6.447491 8.705494 3.723972 4.832520 7.631318 22 C 7.157579 9.411284 4.867657 3.510248 8.229474 23 C 7.086839 9.286574 5.075721 2.592353 8.055490 24 C 6.288083 8.431577 4.239908 3.508271 7.250230 25 C 5.474499 7.644389 2.859460 4.831601 6.572408 26 C 3.963978 4.230338 4.393251 11.250909 4.546010 27 C 4.294624 4.254030 5.156217 11.400677 4.597504 28 C 5.359946 4.780114 6.511264 12.709639 5.410099 29 C 6.060561 5.258062 7.185332 13.807530 6.104158 30 C 5.831272 5.234462 6.662223 13.692642 6.064622 31 C 4.852796 4.740804 5.330298 12.480128 5.336222 32 H 2.100579 2.150531 6.321351 9.512153 1.081663 33 H 3.231059 2.150309 6.096747 12.163011 3.146608 34 H 3.238125 4.979645 1.870595 8.082390 4.348429 35 H 5.082855 6.085127 3.317416 10.924318 6.117859 36 H 6.858760 8.896915 3.348741 7.722523 8.169300 37 H 6.812003 9.033237 4.064861 5.638966 8.027020 38 H 7.978215 10.218684 5.827815 3.491963 9.021637 39 H 6.559543 8.577251 4.882474 3.488852 7.392165 40 H 5.093993 7.140235 2.513427 5.647184 6.158601 41 H 4.080240 4.320686 4.901656 10.585592 4.389913 42 H 6.998189 5.964408 8.261732 14.805465 6.912521 43 H 6.636075 5.927072 7.424933 14.611137 6.849575 44 H 3.261312 3.969819 4.050696 10.884416 4.125102 45 H 2.523917 4.200864 2.739512 9.126604 3.760364 46 H 5.592675 6.846794 2.963792 9.589076 6.573632 47 H 6.617695 7.834155 3.476519 10.549438 7.683484 48 H 6.033306 6.808933 4.160585 11.277921 6.882572 11 12 13 14 15 11 C 0.000000 12 C 2.515972 0.000000 13 C 3.320545 1.554078 0.000000 14 C 4.739472 2.544069 1.562346 0.000000 15 C 5.807581 3.913364 2.553572 1.533019 0.000000 16 C 5.412036 2.953249 2.505773 1.501868 2.480312 17 C 7.166932 4.737348 4.783391 3.914439 4.688436 18 C 6.615254 4.331284 4.226932 3.662336 4.346132 19 C 10.261671 8.876340 8.849275 8.890496 9.235233 20 C 7.311288 5.296016 5.224993 4.916771 5.466993 21 C 8.286845 6.320086 6.461451 6.129510 6.765954 22 C 9.154466 7.394606 7.521806 7.324180 7.875820 23 C 9.152606 7.591639 7.553877 7.515912 7.909164 24 C 8.279198 6.765992 6.531565 6.571536 6.838665 25 C 7.316040 5.577072 5.283233 5.211681 5.530061 26 C 3.184175 2.503005 1.520049 2.534374 3.001160 27 C 3.549983 3.558565 2.529148 3.631579 3.688636 28 C 4.179617 4.691370 3.803932 4.784019 4.698037 29 C 4.493252 5.048986 4.346823 5.135660 5.138085 30 C 4.203678 4.367102 3.844195 4.425508 4.665569 31 C 3.554784 3.092572 2.556936 3.118383 3.624271 32 H 3.131126 4.453566 5.158266 6.593903 7.552550 33 H 1.080674 2.848359 3.520628 4.799288 5.816318 34 H 4.353795 2.660769 1.921201 2.473023 3.052469 35 H 4.863279 2.743332 2.169333 1.093167 2.158572 36 H 8.087887 5.692014 5.842686 4.952965 5.693347 37 H 8.530256 6.466654 6.753153 6.298091 7.052525 38 H 9.986948 8.249488 8.481734 8.257768 8.860980 39 H 8.532567 7.234732 6.878857 7.047660 7.173751 40 H 6.781298 5.111827 4.577798 4.585046 4.744077 41 H 3.852706 3.802201 2.722849 3.875125 3.839321 42 H 5.317691 6.094103 5.431123 6.189445 6.109441 43 H 4.869975 5.050032 4.694372 5.099361 5.378649 44 H 2.731010 1.090544 2.193754 2.812229 4.226641 45 H 3.310730 1.091136 2.181445 2.751064 4.186747 46 H 5.981983 4.210452 2.772056 2.166341 1.092414 47 H 6.770391 4.711004 3.507605 2.172549 1.093016 48 H 5.766520 4.233618 2.816418 2.172073 1.093071 16 17 18 19 20 16 C 0.000000 17 C 2.431863 0.000000 18 C 2.227519 1.371510 0.000000 19 C 7.727043 6.610251 5.693061 0.000000 20 C 3.590600 2.535552 1.466742 4.226417 0.000000 21 C 4.716462 3.032311 2.500554 3.716910 1.403094 22 C 5.971725 4.410281 3.771734 2.451219 2.424159 23 C 6.314995 5.205652 4.264035 1.429035 2.797383 24 C 5.533062 4.942566 3.760109 2.451374 2.424684 25 C 4.149492 3.760060 2.481962 3.717437 1.402836 26 C 3.850470 6.218870 5.715829 10.201085 6.704672 27 C 4.868447 7.215108 6.516004 10.418911 7.308260 28 C 6.128804 8.516248 7.875287 11.751063 8.692869 29 C 6.577185 8.978238 8.524238 12.808713 9.494731 30 C 5.864997 8.203510 7.934117 12.640328 9.044392 31 C 4.514224 6.831988 6.574870 11.404888 7.712517 32 H 6.752945 7.922275 7.019413 8.768156 7.086579 33 H 5.676910 7.571481 7.154776 11.176694 8.001759 34 H 2.412545 4.132438 3.108363 7.020219 3.705896 35 H 2.121161 4.272353 4.332115 9.781100 5.693876 36 H 3.491389 1.081038 2.215301 6.611231 2.941888 37 H 4.823298 2.747147 2.727521 4.584536 2.163010 38 H 6.861972 5.077910 4.648203 2.672789 3.409049 39 H 6.176422 5.881988 4.631355 2.673453 3.409677 40 H 3.768506 4.026401 2.681500 4.593571 2.152836 41 H 4.888765 7.110795 6.236366 9.647363 6.839766 42 H 7.644977 10.049657 9.604198 13.823969 10.567395 43 H 6.510462 8.767584 8.639427 13.540455 9.825572 44 H 3.362088 5.087656 4.955035 9.793703 6.061962 45 H 2.557798 3.877177 3.485040 8.037475 4.411527 46 H 2.755767 4.794776 4.170561 8.527619 5.055130 47 H 2.701739 4.526703 4.421055 9.441189 5.600075 48 H 3.434598 5.723750 5.397809 10.196894 6.506110 21 22 23 24 25 21 C 0.000000 22 C 1.385923 0.000000 23 C 2.411232 1.402894 0.000000 24 C 2.793218 2.431000 1.402096 0.000000 25 C 2.418405 2.792823 2.410975 1.386680 0.000000 26 C 7.967349 8.998805 8.948353 7.848617 6.648993 27 C 8.626837 9.520416 9.268432 8.057079 6.988809 28 C 10.013064 10.904684 10.627388 9.395368 8.354183 29 C 10.779678 11.772291 11.621774 10.443776 9.319400 30 C 10.266447 11.362267 11.375777 10.290642 9.073349 31 C 8.910771 10.033202 10.109473 9.075666 7.823479 32 H 7.845806 8.272842 7.991539 7.240776 6.758211 33 H 9.007505 9.961664 10.016428 9.123487 8.077888 34 H 5.029472 5.920074 5.767324 4.660180 3.469742 35 H 6.796450 8.062864 8.383555 7.525363 6.152346 36 H 2.940317 4.261564 5.278385 5.289404 4.289494 37 H 1.085460 2.135676 3.391011 3.878443 3.406230 38 H 2.149640 1.085089 2.159508 3.412882 3.877870 39 H 3.878394 3.413147 2.158909 1.085196 2.150591 40 H 3.399891 3.877480 3.395970 2.145024 1.084696 41 H 8.174681 8.952054 8.568257 7.305573 6.340829 42 H 11.858273 12.838456 12.658490 11.460717 10.359863 43 H 11.002069 12.150686 12.247071 11.207148 9.956395 44 H 7.007207 8.160764 8.480052 7.721694 6.494559 45 H 5.330574 6.426717 6.733496 6.035400 4.855746 46 H 6.418849 7.399724 7.264263 6.099026 4.870388 47 H 6.812873 7.964312 8.099345 7.118743 5.805625 48 H 7.820303 8.914402 8.895453 7.772338 6.494968 26 27 28 29 30 26 C 0.000000 27 C 1.394739 0.000000 28 C 2.408959 1.387430 0.000000 29 C 2.827336 2.431610 1.387696 0.000000 30 C 2.445006 2.789180 2.385219 1.391929 0.000000 31 C 1.396710 2.382875 2.726760 2.397846 1.386515 32 H 5.513529 5.420100 6.198636 6.985422 7.058604 33 H 3.021021 3.493166 3.860690 3.849466 3.414839 34 H 3.192751 3.612694 4.999280 5.879115 5.632224 35 H 2.761601 4.048195 5.009378 5.062725 4.102116 36 H 7.273735 8.291058 9.587929 10.020617 9.201746 37 H 8.271686 9.073254 10.446473 11.098918 10.460671 38 H 9.974352 10.539507 11.924707 12.763448 12.309006 39 H 8.074425 8.096445 9.378914 10.519882 10.509617 40 H 5.839982 6.066979 7.410329 8.422404 8.265434 41 H 2.147267 1.082966 2.149347 3.407541 3.872057 42 H 3.911772 3.408546 2.150193 1.084634 2.165346 43 H 3.413226 3.873575 3.383381 2.165442 1.084913 44 H 2.738891 3.976368 4.906379 4.959120 4.030141 45 H 3.453145 4.465227 5.683989 6.108688 5.413662 46 H 3.328897 3.684765 4.785100 5.489875 5.256060 47 H 4.009400 4.749836 5.680598 6.003207 5.433707 48 H 2.665546 3.209434 3.968429 4.284004 3.885257 31 32 33 34 35 31 C 0.000000 32 H 6.372053 0.000000 33 H 2.965233 4.162658 0.000000 34 H 4.428361 4.976916 4.925218 0.000000 35 H 2.821928 7.098614 4.715356 3.478457 0.000000 36 H 7.831761 8.728576 8.498770 5.172418 5.219366 37 H 9.081153 8.310131 9.185825 5.558510 6.812798 38 H 10.965173 9.022152 10.799146 6.942450 8.934960 39 H 9.373460 7.290623 9.401027 4.960309 8.062271 40 H 7.073879 6.411829 7.500727 2.701558 5.606551 41 H 3.371360 5.063203 4.076051 3.176777 4.531625 42 H 3.392135 7.743929 4.612018 6.934552 6.071986 43 H 2.137765 7.863730 3.943417 6.552908 4.572945 44 H 2.796981 5.162926 2.689624 3.640454 2.565076 45 H 4.096152 4.610746 3.795531 2.550177 3.052055 46 H 4.258568 7.308970 6.150028 2.619965 3.063960 47 H 4.433197 8.528490 6.743068 3.865366 2.518360 48 H 3.078762 7.768650 5.616219 3.721309 2.482481 36 37 38 39 40 36 H 0.000000 37 H 2.326052 0.000000 38 H 4.727400 2.462853 0.000000 39 H 6.302972 4.963586 4.307349 0.000000 40 H 4.756107 4.301907 4.962544 2.477852 0.000000 41 H 8.186165 8.732504 9.992297 7.242989 5.376724 42 H 11.088634 12.183427 13.834075 11.494637 9.443259 43 H 9.717464 11.113011 13.066612 11.477955 9.188729 44 H 5.975190 7.011032 8.961718 8.247374 6.071530 45 H 4.777463 5.425961 7.239105 6.619567 4.569187 46 H 5.810024 6.862847 8.430306 6.320147 3.977687 47 H 5.425280 7.010757 8.903507 7.526109 5.126189 48 H 6.728013 8.111623 9.910732 8.027811 5.642822 41 42 43 44 45 41 H 0.000000 42 H 4.293510 0.000000 43 H 4.956523 2.523259 0.000000 44 H 4.464410 5.955597 4.509362 0.000000 45 H 4.539956 7.164313 6.067519 1.773455 0.000000 46 H 3.523899 6.453773 6.090905 4.759400 4.399809 47 H 4.918241 6.926544 6.014280 4.912683 4.842821 48 H 3.565771 5.188864 4.584817 4.420655 4.744666 46 47 48 46 H 0.000000 47 H 1.776143 0.000000 48 H 1.774224 1.773324 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326306 0.0738523 0.0661710 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0842339350 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0298243116 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= -0.009781 0.001962 -0.001710 Rot= 1.000000 -0.000041 -0.000100 0.000231 Ang= -0.03 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40164843. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 553. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 1325 705. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 553. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2346 1312. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368587 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 0.000112151 0.000165781 0.000102395 2 9 -0.000005014 0.000042776 0.000023045 3 9 -0.000041486 0.000018583 0.000033740 4 8 0.000033148 0.000024220 -0.000017361 5 7 0.000028118 -0.000132561 0.000026409 6 7 -0.000019982 0.000039812 -0.000103597 7 7 -0.000056549 -0.000009449 0.000045706 8 7 0.000143698 -0.000028017 0.000035387 9 7 -0.000023398 0.000025491 0.000135861 10 6 0.000123205 0.000010735 0.000038390 11 6 -0.000004630 0.000108972 -0.000040768 12 6 -0.000027821 0.000181042 0.000056002 13 6 0.000145453 -0.000096796 0.000097103 14 6 -0.000133944 -0.000048570 -0.000014314 15 6 0.000002248 -0.000010397 -0.000046062 16 6 -0.000226878 -0.000128833 -0.000012868 17 6 -0.000057995 -0.000158258 0.000013450 18 6 -0.000045846 0.000149419 -0.000036539 19 6 0.000046887 -0.000046594 -0.000301278 20 6 -0.000051174 0.000029886 0.000009180 21 6 -0.000029415 0.000004590 0.000136384 22 6 -0.000126231 0.000062376 0.000031475 23 6 -0.000009451 0.000021878 0.000117337 24 6 0.000044314 -0.000009445 -0.000090003 25 6 0.000122700 -0.000060641 -0.000034624 26 6 -0.000000348 0.000048345 -0.000001496 27 6 -0.000010197 0.000007620 0.000011459 28 6 0.000121340 -0.000046387 -0.000096747 29 6 -0.000072482 0.000043875 0.000051948 30 6 -0.000007705 0.000014922 -0.000014591 31 6 0.000039865 -0.000070191 -0.000073552 32 1 0.000001856 -0.000001278 0.000013532 33 1 -0.000005369 -0.000031144 0.000009517 34 1 0.000004573 -0.000009146 -0.000042165 35 1 0.000006763 -0.000109783 0.000019333 36 1 -0.000022521 -0.000026825 0.000001419 37 1 0.000011552 -0.000013060 0.000012643 38 1 -0.000036609 0.000013119 0.000010364 39 1 0.000017355 -0.000002804 -0.000031966 40 1 0.000024804 -0.000000676 -0.000003440 41 1 -0.000000549 -0.000003714 0.000012111 42 1 0.000007229 -0.000000102 -0.000010689 43 1 0.000002742 -0.000001909 0.000000058 44 1 -0.000009429 -0.000046735 0.000001596 45 1 -0.000055812 0.000039215 -0.000037805 46 1 0.000002038 0.000000593 -0.000000826 47 1 0.000035198 0.000039023 -0.000002594 48 1 0.000003598 0.000001044 -0.000032560 ------------------------------------------------------------------- Cartesian Forces: Max 0.000301278 RMS 0.000067597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000275537 RMS 0.000043304 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= -1.54D-05 DEPred=-1.65D-05 R= 9.31D-01 TightC=F SS= 1.41D+00 RLast= 3.51D-02 DXNew= 2.1213D-01 1.0534D-01 Trust test= 9.31D-01 RLast= 3.51D-02 DXMaxT set to 1.26D-01 ITU= 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00241 0.00328 0.00480 0.00766 0.00842 Eigenvalues --- 0.01134 0.01204 0.01299 0.01512 0.01665 Eigenvalues --- 0.01695 0.01801 0.01812 0.01993 0.02044 Eigenvalues --- 0.02067 0.02127 0.02134 0.02137 0.02168 Eigenvalues --- 0.02170 0.02181 0.02196 0.02201 0.02204 Eigenvalues --- 0.02217 0.02223 0.02229 0.02240 0.02244 Eigenvalues --- 0.02256 0.02296 0.02369 0.02429 0.02489 Eigenvalues --- 0.02540 0.02737 0.03603 0.04527 0.04822 Eigenvalues --- 0.05048 0.05434 0.05550 0.05609 0.05634 Eigenvalues --- 0.05931 0.06831 0.08259 0.09406 0.12561 Eigenvalues --- 0.15635 0.15948 0.15997 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16021 0.16082 0.16337 0.17417 Eigenvalues --- 0.18654 0.19285 0.20951 0.21792 0.22016 Eigenvalues --- 0.22421 0.22861 0.23207 0.23529 0.23683 Eigenvalues --- 0.23937 0.24158 0.24563 0.24893 0.24989 Eigenvalues --- 0.24995 0.24999 0.25029 0.25357 0.25870 Eigenvalues --- 0.26638 0.28055 0.29143 0.30049 0.30332 Eigenvalues --- 0.30581 0.32457 0.33379 0.34440 0.34450 Eigenvalues --- 0.34552 0.34588 0.34737 0.34929 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 --- 0.39254 0.41052 0.41506 0.41892 0.42328 Eigenvalues --- 0.43005 0.43459 0.44585 0.45356 0.46339 Eigenvalues --- 0.46555 0.46681 0.46854 0.46917 0.47472 Eigenvalues --- 0.47773 0.47860 0.48363 0.49695 0.52268 Eigenvalues --- 0.52693 0.53732 0.54271 0.56094 0.59527 Eigenvalues --- 0.64012 0.64400 1.26008 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-8.13572884D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.29469 -0.04587 0.07813 -0.15515 -0.08924 RFO-DIIS coefs: -0.00735 -0.07521 Iteration 1 RMS(Cart)= 0.00529901 RMS(Int)= 0.00000845 Iteration 2 RMS(Cart)= 0.00001135 RMS(Int)= 0.00000154 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000154 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27950 0.00001 -0.00056 0.00024 -0.00031 3.27919 R2 3.24080 -0.00002 0.00024 -0.00013 0.00010 3.24091 R3 2.56166 0.00003 0.00019 0.00001 0.00020 2.56186 R4 2.54446 -0.00006 -0.00011 -0.00010 -0.00020 2.54426 R5 2.65537 0.00001 -0.00019 -0.00008 -0.00028 2.65509 R6 1.84989 -0.00003 0.00009 -0.00011 -0.00002 1.84987 R7 2.54972 -0.00001 -0.00035 0.00031 -0.00003 2.54969 R8 2.54100 0.00005 0.00020 -0.00013 0.00007 2.54107 R9 2.72578 0.00006 -0.00048 0.00022 -0.00026 2.72551 R10 2.49739 0.00003 0.00005 0.00005 0.00010 2.49749 R11 2.56650 0.00001 -0.00017 0.00005 -0.00012 2.56638 R12 2.49840 0.00002 -0.00045 0.00041 -0.00004 2.49836 R13 2.46451 0.00006 0.00000 0.00011 0.00012 2.46462 R14 2.60065 -0.00000 -0.00019 0.00012 -0.00007 2.60057 R15 2.19836 0.00006 -0.00015 0.00008 -0.00007 2.19829 R16 2.04405 0.00001 -0.00010 0.00014 0.00004 2.04408 R17 2.04218 -0.00002 0.00008 -0.00005 0.00003 2.04221 R18 2.93678 0.00012 -0.00074 0.00063 -0.00011 2.93667 R19 2.06083 -0.00002 0.00028 -0.00019 0.00009 2.06092 R20 2.06195 -0.00004 0.00029 -0.00020 0.00009 2.06204 R21 2.95241 0.00023 -0.00095 0.00115 0.00020 2.95261 R22 2.87248 0.00008 -0.00015 0.00036 0.00021 2.87269 R23 2.89699 0.00002 0.00006 -0.00002 0.00004 2.89703 R24 2.83812 0.00010 -0.00069 0.00078 0.00009 2.83821 R25 2.06579 -0.00007 0.00016 -0.00019 -0.00003 2.06575 R26 2.06436 -0.00000 -0.00001 -0.00000 -0.00001 2.06435 R27 2.06550 -0.00005 0.00017 -0.00020 -0.00003 2.06547 R28 2.06561 0.00003 -0.00009 0.00014 0.00005 2.06565 R29 2.59178 -0.00000 0.00009 -0.00008 0.00000 2.59178 R30 2.04287 0.00002 -0.00006 0.00008 0.00002 2.04289 R31 2.77174 -0.00002 -0.00002 -0.00006 -0.00008 2.77166 R32 2.70048 -0.00008 0.00035 -0.00029 0.00006 2.70054 R33 2.65146 0.00010 -0.00035 0.00033 -0.00002 2.65144 R34 2.65098 0.00014 -0.00048 0.00048 -0.00001 2.65097 R35 2.61902 -0.00008 0.00012 -0.00023 -0.00011 2.61891 R36 2.05122 -0.00001 0.00007 -0.00004 0.00003 2.05125 R37 2.65108 0.00016 -0.00041 0.00049 0.00008 2.65117 R38 2.05052 0.00002 -0.00001 0.00006 0.00005 2.05057 R39 2.64958 0.00007 -0.00026 0.00024 -0.00002 2.64956 R40 2.62045 -0.00009 0.00017 -0.00027 -0.00009 2.62036 R41 2.05072 0.00003 -0.00006 0.00011 0.00005 2.05077 R42 2.04978 0.00001 0.00003 0.00000 0.00003 2.04981 R43 2.63567 0.00002 -0.00020 0.00016 -0.00005 2.63563 R44 2.63940 0.00000 0.00012 -0.00008 0.00004 2.63944 R45 2.62186 0.00005 -0.00007 0.00018 0.00011 2.62197 R46 2.04651 0.00001 -0.00002 0.00000 -0.00002 2.04649 R47 2.62237 0.00005 -0.00020 0.00019 -0.00002 2.62235 R48 2.63036 -0.00003 0.00014 -0.00010 0.00004 2.63040 R49 2.04966 0.00001 -0.00007 0.00005 -0.00001 2.04965 R50 2.62013 -0.00001 -0.00009 0.00001 -0.00009 2.62005 R51 2.05019 -0.00000 0.00004 -0.00002 0.00002 2.05021 A1 1.56427 0.00005 -0.00026 0.00044 0.00018 1.56445 A2 1.85003 0.00002 0.00114 -0.00101 0.00013 1.85016 A3 1.91564 -0.00005 0.00047 -0.00074 -0.00027 1.91536 A4 2.11165 0.00005 0.00036 0.00050 0.00085 2.11251 A5 2.25158 -0.00001 -0.00065 0.00026 -0.00040 2.25118 A6 1.78624 0.00008 -0.00093 0.00143 0.00051 1.78675 A7 1.78435 0.00005 -0.00058 0.00102 0.00044 1.78480 A8 1.96150 -0.00005 0.00002 -0.00003 -0.00001 1.96150 A9 2.01087 -0.00008 0.00096 -0.00155 -0.00059 2.01028 A10 2.12144 0.00003 -0.00051 0.00077 0.00026 2.12170 A11 2.15085 0.00005 -0.00045 0.00078 0.00033 2.15117 A12 1.92762 -0.00001 0.00007 -0.00015 -0.00009 1.92753 A13 2.14406 -0.00002 0.00039 -0.00038 0.00001 2.14407 A14 2.21147 0.00003 -0.00045 0.00053 0.00008 2.21155 A15 1.94249 -0.00001 0.00045 -0.00042 0.00003 1.94251 A16 1.90301 0.00002 -0.00072 0.00040 -0.00032 1.90270 A17 1.86545 0.00002 0.00015 0.00045 0.00060 1.86605 A18 1.93523 -0.00001 -0.00030 -0.00014 -0.00044 1.93479 A19 1.91768 -0.00000 -0.00019 0.00029 0.00010 1.91777 A20 1.89818 -0.00002 0.00064 -0.00056 0.00008 1.89825 A21 1.91635 0.00002 -0.00021 0.00060 0.00039 1.91673 A22 1.93032 0.00001 -0.00060 0.00064 0.00003 1.93035 A23 1.87354 -0.00002 0.00022 -0.00036 -0.00014 1.87340 A24 1.91009 0.00002 -0.00021 0.00035 0.00014 1.91024 A25 1.90267 -0.00004 0.00035 -0.00068 -0.00033 1.90234 A26 1.93043 0.00000 0.00047 -0.00057 -0.00010 1.93033 A27 1.94022 -0.00009 0.00032 -0.00057 -0.00025 1.93997 A28 1.91472 0.00003 -0.00137 0.00150 0.00013 1.91485 A29 1.88943 0.00005 0.00025 -0.00016 0.00009 1.88952 A30 1.91323 0.00008 -0.00081 0.00078 -0.00004 1.91319 A31 1.90970 -0.00002 0.00079 -0.00084 -0.00005 1.90965 A32 1.89587 -0.00005 0.00087 -0.00074 0.00013 1.89600 A33 1.92112 0.00000 -0.00030 0.00000 -0.00030 1.92082 A34 1.92907 -0.00003 0.00035 -0.00025 0.00010 1.92917 A35 1.92835 0.00001 0.00010 0.00006 0.00016 1.92851 A36 1.89761 0.00001 -0.00010 0.00014 0.00004 1.89765 A37 1.89453 -0.00000 -0.00020 0.00008 -0.00012 1.89441 A38 1.89236 0.00000 0.00015 -0.00002 0.00013 1.89248 A39 1.98197 -0.00003 0.00034 -0.00040 -0.00007 1.98190 A40 2.15495 0.00007 0.00102 -0.00015 0.00087 2.15582 A41 2.14625 -0.00004 -0.00134 0.00056 -0.00079 2.14547 A42 1.92677 -0.00006 0.00023 -0.00047 -0.00025 1.92652 A43 2.10819 0.00002 -0.00018 0.00026 0.00008 2.10827 A44 2.24790 0.00004 -0.00004 0.00025 0.00021 2.24811 A45 1.99017 0.00008 -0.00031 0.00044 0.00013 1.99030 A46 2.08404 -0.00008 0.00013 -0.00031 -0.00018 2.08386 A47 2.20892 -0.00000 0.00018 -0.00015 0.00003 2.20896 A48 2.11551 0.00001 0.00013 -0.00008 0.00006 2.11556 A49 2.08970 -0.00007 0.00012 -0.00026 -0.00014 2.08956 A50 2.07797 0.00006 -0.00025 0.00034 0.00009 2.07806 A51 2.10706 -0.00005 0.00018 -0.00024 -0.00006 2.10700 A52 2.09770 0.00004 -0.00032 0.00032 0.00001 2.09771 A53 2.07825 0.00000 0.00013 -0.00007 0.00006 2.07831 A54 2.08872 -0.00003 0.00024 -0.00019 0.00005 2.08877 A55 2.10167 -0.00002 0.00026 -0.00025 0.00001 2.10168 A56 2.09276 0.00005 -0.00051 0.00044 -0.00006 2.09270 A57 2.09251 0.00003 0.00022 -0.00004 0.00018 2.09269 A58 2.09370 -0.00010 0.00034 -0.00045 -0.00011 2.09359 A59 2.09698 0.00007 -0.00057 0.00049 -0.00007 2.09690 A60 2.08840 -0.00005 0.00043 -0.00035 0.00007 2.08848 A61 2.09281 0.00005 -0.00052 0.00043 -0.00009 2.09272 A62 2.10197 0.00000 0.00010 -0.00008 0.00002 2.10198 A63 2.10720 -0.00001 -0.00003 -0.00004 -0.00007 2.10712 A64 2.08250 0.00003 -0.00025 0.00028 0.00003 2.08253 A65 2.09346 -0.00002 0.00029 -0.00024 0.00005 2.09350 A66 2.10003 0.00000 -0.00041 0.00038 -0.00003 2.10000 A67 2.13667 0.00002 0.00021 -0.00018 0.00003 2.13670 A68 2.04584 -0.00003 0.00016 -0.00016 -0.00000 2.04584 A69 2.09372 0.00001 -0.00010 0.00011 0.00001 2.09372 A70 2.08760 -0.00002 -0.00005 -0.00013 -0.00018 2.08742 A71 2.10186 0.00000 0.00016 0.00002 0.00017 2.10203 A72 2.07040 0.00002 0.00001 0.00008 0.00009 2.07048 A73 2.07688 0.00002 -0.00016 0.00012 -0.00004 2.07684 A74 2.13591 -0.00004 0.00015 -0.00020 -0.00004 2.13586 A75 2.06315 0.00002 -0.00011 0.00013 0.00002 2.06317 A76 2.10057 -0.00002 -0.00001 -0.00010 -0.00011 2.10046 A77 2.11947 -0.00000 0.00011 -0.00003 0.00009 2.11956 A78 2.08242 -0.00001 0.00009 -0.00009 -0.00001 2.08242 A79 2.11924 0.00000 0.00007 0.00002 0.00009 2.11933 A80 2.08152 0.00000 -0.00016 0.00008 -0.00008 2.08144 A81 2.08330 -0.00001 0.00026 -0.00024 0.00002 2.08332 A82 2.05451 -0.00003 -0.00008 0.00003 -0.00005 2.05445 A83 2.14533 0.00004 -0.00019 0.00021 0.00002 2.14535 A84 3.14461 -0.00028 0.00225 -0.01211 -0.00986 3.13475 A85 3.14263 -0.00004 -0.00081 -0.00076 -0.00157 3.14106 D1 0.00284 -0.00009 -0.00112 -0.00195 -0.00306 -0.00022 D2 3.13932 -0.00004 0.00011 -0.00010 0.00001 3.13933 D3 0.00540 0.00010 0.00074 0.00234 0.00309 0.00849 D4 -3.11093 0.00004 0.00049 0.00088 0.00137 -3.10956 D5 1.27968 0.00005 0.00279 -0.00061 0.00218 1.28186 D6 -0.83002 -0.00000 0.00357 -0.00185 0.00173 -0.82829 D7 -2.93749 0.00000 0.00322 -0.00130 0.00192 -2.93557 D8 0.00876 0.00000 0.00001 -0.00024 -0.00024 0.00852 D9 3.05922 0.00002 0.00168 -0.00000 0.00168 3.06090 D10 -0.01029 -0.00001 0.00012 0.00002 0.00014 -0.01015 D11 3.14009 -0.00000 -0.00088 0.00019 -0.00070 3.13939 D12 -3.05132 -0.00003 -0.00182 -0.00025 -0.00207 -3.05339 D13 0.09906 -0.00002 -0.00282 -0.00008 -0.00290 0.09616 D14 -1.56063 0.00002 0.00225 0.00011 0.00235 -1.55827 D15 2.58233 0.00002 0.00282 0.00029 0.00311 2.58544 D16 0.53333 0.00002 0.00236 0.00050 0.00286 0.53619 D17 1.47053 0.00003 0.00436 0.00034 0.00471 1.47524 D18 -0.66970 0.00004 0.00494 0.00053 0.00547 -0.66423 D19 -2.71871 0.00004 0.00448 0.00074 0.00522 -2.71349 D20 -0.00473 0.00000 -0.00014 0.00041 0.00028 -0.00445 D21 3.12911 -0.00001 0.00023 -0.00026 -0.00003 3.12907 D22 -0.00114 -0.00001 0.00021 -0.00041 -0.00020 -0.00134 D23 -3.13483 -0.00000 -0.00016 0.00028 0.00011 -3.13471 D24 0.00677 0.00001 -0.00019 0.00022 0.00003 0.00680 D25 3.13915 0.00000 0.00087 0.00004 0.00091 3.14006 D26 -0.01034 0.00006 0.00116 0.00097 0.00214 -0.00820 D27 3.13634 0.00001 -0.00006 -0.00086 -0.00092 3.13542 D28 0.01481 0.00002 -0.00058 0.00091 0.00033 0.01514 D29 -3.13735 -0.00001 -0.00078 -0.00007 -0.00085 -3.13820 D30 0.94104 -0.00003 0.00137 0.00093 0.00230 0.94334 D31 3.06290 0.00002 0.00035 0.00232 0.00267 3.06557 D32 -1.10686 0.00001 0.00101 0.00142 0.00243 -1.10443 D33 3.06262 -0.00001 0.00055 0.00105 0.00160 3.06422 D34 -1.09871 0.00003 -0.00047 0.00245 0.00198 -1.09673 D35 1.01471 0.00003 0.00019 0.00154 0.00174 1.01645 D36 -1.12170 -0.00004 0.00103 0.00045 0.00147 -1.12023 D37 1.00015 -0.00000 0.00001 0.00184 0.00185 1.00200 D38 3.11357 -0.00001 0.00067 0.00093 0.00161 3.11518 D39 -1.04149 -0.00001 0.00203 -0.00060 0.00143 -1.04006 D40 1.07751 0.00005 0.00029 0.00101 0.00130 1.07881 D41 -3.13950 0.00004 0.00070 0.00088 0.00158 -3.13791 D42 3.12828 -0.00006 0.00281 -0.00198 0.00083 3.12911 D43 -1.03591 0.00000 0.00107 -0.00036 0.00071 -1.03520 D44 1.03027 -0.00002 0.00149 -0.00050 0.00099 1.03126 D45 1.03177 -0.00003 0.00222 -0.00100 0.00121 1.03298 D46 -3.13242 0.00003 0.00047 0.00061 0.00109 -3.13133 D47 -1.06624 0.00001 0.00089 0.00048 0.00137 -1.06487 D48 -0.03500 0.00001 0.00317 -0.00045 0.00272 -0.03228 D49 -3.13714 0.00001 0.00448 -0.00162 0.00286 -3.13428 D50 2.03984 0.00001 0.00324 -0.00032 0.00292 2.04276 D51 -1.06230 0.00001 0.00455 -0.00148 0.00306 -1.05924 D52 -2.14239 0.00002 0.00349 -0.00067 0.00282 -2.13957 D53 1.03865 0.00002 0.00481 -0.00184 0.00297 1.04162 D54 1.00519 0.00002 -0.00245 0.00174 -0.00071 1.00448 D55 3.10164 0.00001 -0.00254 0.00175 -0.00079 3.10085 D56 -1.08697 0.00001 -0.00207 0.00160 -0.00047 -1.08744 D57 -1.11467 -0.00001 -0.00039 -0.00029 -0.00068 -1.11535 D58 0.98178 -0.00002 -0.00048 -0.00028 -0.00076 0.98101 D59 3.07635 -0.00002 -0.00001 -0.00043 -0.00044 3.07591 D60 3.09116 0.00001 -0.00143 0.00064 -0.00079 3.09037 D61 -1.09558 0.00001 -0.00152 0.00065 -0.00087 -1.09645 D62 0.99900 0.00001 -0.00105 0.00050 -0.00055 0.99845 D63 2.34928 -0.00002 -0.00241 -0.00426 -0.00667 2.34261 D64 -0.79790 0.00004 -0.00107 -0.00224 -0.00331 -0.80121 D65 -1.79877 -0.00006 -0.00344 -0.00349 -0.00693 -1.80569 D66 1.33724 -0.00000 -0.00210 -0.00147 -0.00357 1.33367 D67 0.28710 -0.00007 -0.00244 -0.00449 -0.00693 0.28016 D68 -2.86009 -0.00001 -0.00110 -0.00247 -0.00357 -2.86366 D69 -0.01237 -0.00009 -0.00026 -0.00234 -0.00261 -0.01498 D70 3.14068 -0.00006 -0.00005 -0.00128 -0.00133 3.13935 D71 3.10138 -0.00002 0.00000 -0.00073 -0.00072 3.10066 D72 -0.02875 0.00001 0.00022 0.00033 0.00055 -0.02819 D73 2.85065 0.00003 0.00057 0.00073 0.00129 2.85195 D74 -0.28874 0.00003 0.00043 0.00074 0.00117 -0.28757 D75 -0.30295 -0.00001 0.00034 -0.00038 -0.00005 -0.30300 D76 2.84084 -0.00001 0.00020 -0.00037 -0.00017 2.84067 D77 3.13322 -0.00000 -0.00013 -0.00016 -0.00029 3.13292 D78 -0.02837 0.00000 -0.00042 0.00009 -0.00033 -0.02869 D79 -0.01056 -0.00000 0.00000 -0.00017 -0.00017 -0.01074 D80 3.11104 0.00000 -0.00028 0.00007 -0.00021 3.11083 D81 -3.13657 0.00000 0.00018 0.00010 0.00027 -3.13630 D82 -0.00400 0.00000 0.00038 0.00002 0.00040 -0.00360 D83 0.00718 0.00000 0.00004 0.00011 0.00015 0.00733 D84 3.13975 0.00001 0.00025 0.00003 0.00028 3.14003 D85 0.00681 0.00000 -0.00008 0.00011 0.00002 0.00683 D86 3.13821 0.00000 -0.00016 0.00025 0.00010 3.13830 D87 -3.11502 -0.00000 0.00020 -0.00014 0.00006 -3.11496 D88 0.01638 0.00000 0.00013 0.00001 0.00013 0.01652 D89 3.13809 0.00000 0.00002 0.00024 0.00026 3.13835 D90 0.00042 0.00000 0.00012 0.00002 0.00015 0.00057 D91 0.00664 0.00000 0.00009 0.00010 0.00018 0.00682 D92 -3.13103 -0.00000 0.00019 -0.00012 0.00007 -3.13096 D93 -3.14142 -0.00001 0.00003 -0.00030 -0.00028 3.14149 D94 0.00400 -0.00000 -0.00014 -0.00013 -0.00027 0.00373 D95 -0.00376 -0.00000 -0.00008 -0.00008 -0.00016 -0.00392 D96 -3.14151 -0.00000 -0.00025 0.00009 -0.00016 3.14151 D97 -0.00010 0.00000 -0.00000 0.00002 0.00001 -0.00009 D98 -3.13262 -0.00000 -0.00020 0.00009 -0.00011 -3.13273 D99 3.13763 -0.00000 0.00017 -0.00015 0.00001 3.13765 D100 0.00512 -0.00000 -0.00003 -0.00008 -0.00011 0.00500 D101 -3.10321 -0.00000 0.00012 -0.00052 -0.00040 -3.10361 D102 0.03259 0.00000 0.00017 -0.00051 -0.00034 0.03224 D103 0.00094 -0.00000 -0.00112 0.00059 -0.00054 0.00040 D104 3.13673 0.00000 -0.00108 0.00059 -0.00048 3.13625 D105 -0.02866 0.00003 0.00029 0.00066 0.00096 -0.02770 D106 3.10217 -0.00000 0.00003 0.00027 0.00030 3.10247 D107 -3.13196 0.00002 0.00158 -0.00048 0.00110 -3.13086 D108 -0.00113 -0.00001 0.00131 -0.00087 0.00044 -0.00068 D109 3.13929 -0.00000 0.00046 -0.00030 0.00016 3.13945 D110 -0.00002 0.00001 0.00024 0.00009 0.00033 0.00031 D111 0.00354 -0.00000 0.00041 -0.00030 0.00011 0.00365 D112 -3.13576 0.00000 0.00019 0.00009 0.00028 -3.13548 D113 -3.14007 0.00000 0.00030 -0.00013 0.00017 -3.13989 D114 0.00089 0.00000 -0.00018 0.00025 0.00006 0.00096 D115 -0.00077 -0.00001 0.00053 -0.00052 0.00000 -0.00076 D116 3.14019 -0.00000 0.00004 -0.00015 -0.00011 3.14009 D117 0.00059 -0.00000 -0.00036 0.00025 -0.00011 0.00048 D118 3.14122 -0.00000 -0.00056 0.00034 -0.00022 3.14101 D119 -3.14036 -0.00000 0.00013 -0.00013 0.00000 -3.14036 D120 0.00027 -0.00001 -0.00007 -0.00004 -0.00011 0.00017 D121 3.13136 -0.00002 -0.00083 0.00006 -0.00077 3.13059 D122 0.00036 0.00001 -0.00057 0.00045 -0.00012 0.00024 D123 -0.00930 -0.00002 -0.00064 -0.00002 -0.00066 -0.00996 D124 -3.14029 0.00001 -0.00038 0.00037 -0.00002 -3.14031 Item Value Threshold Converged? Maximum Force 0.000276 0.000002 NO RMS Force 0.000043 0.000001 NO Maximum Displacement 0.023642 0.000006 NO RMS Displacement 0.005299 0.000004 NO Predicted change in Energy=-3.900466D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.997385 7.977534 6.703632 2 9 0 -2.011877 10.803763 2.827718 3 9 0 2.458802 9.473161 0.050770 4 8 0 1.048544 8.393247 4.505263 5 7 0 1.084158 11.157388 5.096792 6 7 0 2.107753 10.873903 5.928855 7 7 0 2.705254 12.483512 4.455593 8 7 0 -0.529307 7.362835 6.476216 9 7 0 3.813706 4.274151 11.920381 10 6 0 3.052347 11.695904 5.506093 11 6 0 1.458494 12.109485 4.224130 12 6 0 -0.144057 10.402833 5.144792 13 6 0 -0.084624 9.167357 4.204025 14 6 0 -1.388125 8.322408 4.371962 15 6 0 -1.378312 7.100355 3.446378 16 6 0 -1.520265 7.873098 5.798992 17 6 0 -2.203129 7.289578 8.059045 18 6 0 -0.888529 7.033851 7.763290 19 6 0 3.018436 4.742279 11.212121 20 6 0 0.112109 6.450846 8.663307 21 6 0 -0.089860 6.417832 10.051384 22 6 0 0.857888 5.855247 10.891561 23 6 0 2.036125 5.319983 10.349825 24 6 0 2.253677 5.354855 8.965160 25 6 0 1.296414 5.916730 8.134081 26 6 0 0.061771 9.645204 2.768366 27 6 0 1.200873 9.321940 2.031362 28 6 0 1.347411 9.799686 0.736986 29 6 0 0.392579 10.602002 0.128498 30 6 0 -0.749113 10.931232 0.853524 31 6 0 -0.893570 10.452463 2.146664 32 1 0 4.024581 11.732166 5.978834 33 1 0 0.799796 12.495067 3.459058 34 1 0 0.850077 7.941888 5.350928 35 1 0 -2.242558 8.958121 4.125412 36 1 0 -2.741802 7.093872 8.975668 37 1 0 -0.986452 6.851531 10.482994 38 1 0 0.697993 5.835095 11.964639 39 1 0 3.166514 4.939747 8.550284 40 1 0 1.456194 5.938755 7.061427 41 1 0 1.968771 8.702329 2.477690 42 1 0 0.541560 10.958478 -0.884985 43 1 0 -1.528400 11.555412 0.429056 44 1 0 -0.973797 11.057001 4.874626 45 1 0 -0.276189 10.076705 6.177682 46 1 0 -0.499330 6.484117 3.648850 47 1 0 -2.274817 6.494681 3.601572 48 1 0 -1.349685 7.413394 2.399456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.897091 0.000000 3 F 8.733123 5.428527 0.000000 4 O 4.623330 4.241571 4.795576 0.000000 5 N 5.417786 3.854760 5.494415 2.826951 0.000000 6 N 5.920445 5.156871 6.052866 3.049950 1.349237 7 N 7.607734 5.265250 5.340919 4.413324 2.190364 8 N 2.553621 5.229678 7.393823 2.726906 4.347955 9 N 9.344542 12.619420 13.028934 8.921717 10.069298 10 C 7.201363 5.797928 5.920593 3.990543 2.081177 11 C 6.563216 3.962115 5.036641 3.749336 1.344676 12 C 4.056296 3.003053 5.795535 2.422753 1.442279 13 C 4.018444 2.878602 4.879759 1.405013 2.474532 14 C 2.854004 2.988458 5.898795 2.441341 3.830754 15 C 3.741730 3.807804 5.646574 2.946598 5.024654 16 C 1.735270 4.202255 7.171836 2.922853 4.250020 17 C 1.715013 6.304987 9.520195 4.941744 5.877173 18 C 2.541787 6.311419 8.754303 4.026779 5.292000 19 C 8.184342 11.504080 12.135493 7.886189 9.071511 20 C 3.979956 7.583752 9.424285 4.683926 5.984685 21 C 4.700406 8.666712 10.763038 5.996473 6.956271 22 C 6.075028 9.886805 11.540145 6.874779 7.857687 23 C 6.759699 10.150875 11.112969 6.676764 7.910494 24 C 6.290200 9.249527 9.821856 5.529453 7.071170 25 C 4.972907 7.936332 8.907259 4.400329 6.060914 26 C 5.256033 2.376089 3.627765 2.357526 2.958639 27 C 6.423621 3.626533 2.351169 2.646859 3.574822 28 C 7.602523 4.082175 1.346365 4.033275 4.573900 29 C 7.849336 3.620484 2.355759 4.946208 5.046849 30 C 6.928406 2.346969 3.614015 4.796680 4.627888 31 C 5.596183 1.355676 4.073107 3.684450 3.620991 32 H 7.995662 6.872429 6.534271 4.709202 3.123213 33 H 6.734534 3.341347 4.847746 4.240442 2.133639 34 H 4.078485 4.769455 5.746692 0.978909 3.234010 35 H 2.859813 2.267955 6.242656 3.360762 4.104558 36 H 2.451189 7.217574 10.600051 6.003300 6.796750 37 H 4.426659 8.676110 11.294867 6.500105 7.199931 38 H 6.776730 10.747762 12.580789 7.893625 8.697314 39 H 7.115612 9.692790 9.658904 5.724915 7.410930 40 H 4.911110 7.322575 7.914958 3.567167 5.588590 41 H 6.560993 4.514876 2.593116 2.247978 3.697236 42 H 8.888040 4.508674 2.599543 5.991012 6.009628 43 H 7.370850 2.559747 4.514050 5.766749 5.363920 44 H 4.113792 2.309019 6.128692 3.364800 2.072345 45 H 3.476787 3.842328 6.736727 2.717708 2.046154 46 H 4.219273 4.649882 5.534538 2.602717 5.142318 47 H 3.513364 4.385906 6.624702 3.932675 5.937948 48 H 4.643178 3.480877 4.925803 3.338569 5.216963 6 7 8 9 10 6 N 0.000000 7 N 2.262377 0.000000 8 N 4.425075 6.384875 0.000000 9 N 9.075538 11.151024 7.618443 0.000000 10 C 1.321616 1.358068 5.704811 9.838962 0.000000 11 C 2.203244 1.322075 5.617288 11.232620 2.086826 12 C 2.430496 3.594829 3.341061 9.956567 3.466925 13 C 3.270147 4.340921 2.935455 9.933911 4.234326 14 C 4.599480 5.837597 2.467029 10.021280 5.690740 15 C 5.705700 6.831721 3.157472 10.332145 6.707626 16 C 4.710013 6.396535 1.304223 8.881164 5.967279 17 C 5.997400 8.003378 2.304863 7.759189 7.318013 18 C 5.204696 7.318124 1.376165 6.856265 6.508470 19 C 8.144879 10.279856 6.471677 1.163284 8.995155 20 C 5.569853 7.798866 2.454894 5.389653 6.791438 21 C 6.456108 8.713095 3.723973 4.829736 7.641413 22 C 7.167811 9.421695 4.867484 3.506451 8.242098 23 C 7.099024 9.300853 5.075386 2.592335 8.071358 24 C 6.300820 8.447359 4.239320 3.512113 7.267181 25 C 5.485878 7.657593 2.858845 4.834345 6.586993 26 C 3.960358 4.229744 4.393943 11.255426 4.543574 27 C 4.292025 4.258592 5.156389 11.406129 4.597545 28 C 5.356077 4.782750 6.511457 12.715442 5.408034 29 C 6.054742 5.254741 7.185792 13.812832 6.098321 30 C 5.824428 5.226579 6.663065 13.697130 6.056585 31 C 4.846702 4.733693 5.331370 12.484211 5.329369 32 H 2.100795 2.150675 6.330588 9.537738 1.081683 33 H 3.230916 2.150346 6.099963 12.176251 3.146903 34 H 3.242293 4.986949 1.871971 8.086600 4.355078 35 H 5.084077 6.084263 3.317596 10.926090 6.118640 36 H 6.862207 8.896613 3.348840 7.719899 8.172442 37 H 6.818634 9.037559 4.065056 5.634757 8.034264 38 H 7.987973 10.228212 5.827783 3.485136 9.033542 39 H 6.573209 8.595792 4.881825 3.495630 7.411194 40 H 5.105187 7.154325 2.512507 5.651389 6.173454 41 H 4.079901 4.330341 4.901312 10.591363 4.393956 42 H 6.992033 5.960627 8.262123 14.810961 6.906064 43 H 6.628262 5.915927 7.425903 14.615246 6.839538 44 H 3.262036 3.968116 4.050867 10.888981 4.125141 45 H 2.525989 4.200871 2.741948 9.131016 3.761913 46 H 5.591559 6.849302 2.960920 9.586681 6.574686 47 H 6.618213 7.835595 3.473337 10.545304 7.684959 48 H 6.032053 6.810017 4.158792 11.276678 6.882512 11 12 13 14 15 11 C 0.000000 12 C 2.515641 0.000000 13 C 3.322309 1.554019 0.000000 14 C 4.739942 2.544237 1.562453 0.000000 15 C 5.808937 3.913357 2.553460 1.533042 0.000000 16 C 5.412964 2.953217 2.506012 1.501917 2.480338 17 C 7.165582 4.735505 4.782813 3.914786 4.689652 18 C 6.617872 4.331375 4.226876 3.662113 4.345117 19 C 10.273323 8.880074 8.850069 8.889481 9.230314 20 C 7.317051 5.297525 5.225259 4.916206 5.464391 21 C 8.291514 6.321220 6.461542 6.129334 6.764027 22 C 9.161378 7.396605 7.522070 7.323702 7.872841 23 C 9.162704 7.594796 7.554517 7.514978 7.904790 24 C 8.290640 6.769522 6.532322 6.570127 6.833380 25 C 7.325585 5.579957 5.283861 5.210333 5.525368 26 C 3.184771 2.502753 1.520160 2.534465 3.001632 27 C 3.555982 3.559581 2.529202 3.630480 3.686449 28 C 4.184219 4.692229 3.804066 4.783154 4.696462 29 C 4.492537 5.048847 4.346936 5.135606 5.138669 30 C 4.197951 4.365808 3.844301 4.426478 4.668447 31 C 3.548774 3.090794 2.557073 3.119884 3.627790 32 H 3.131478 4.454245 5.158853 6.595899 7.553692 33 H 1.080691 2.847806 3.522900 4.799112 5.817837 34 H 4.359898 2.662151 1.921153 2.472391 3.049788 35 H 4.861957 2.744091 2.169479 1.093148 2.158542 36 H 8.085541 5.689737 5.841961 4.953367 5.694927 37 H 8.532129 6.466667 6.752911 6.298375 7.051910 38 H 9.993088 8.251278 8.481957 8.257564 8.858483 39 H 8.546232 7.238962 6.879866 7.045957 7.167534 40 H 6.791772 5.114908 4.578508 4.583140 4.738388 41 H 3.862531 3.803839 2.722667 3.873160 3.835055 42 H 5.316826 6.094015 5.431228 6.189349 6.109969 43 H 4.861185 5.048070 4.694431 5.100834 5.382777 44 H 2.728903 1.090594 2.193419 2.811110 4.225941 45 H 3.310240 1.091183 2.181498 2.752197 4.187286 46 H 5.984045 4.209561 2.771277 2.166140 1.092407 47 H 6.771352 4.711190 3.507576 2.172626 1.092999 48 H 5.767892 4.234047 2.816600 2.172226 1.093096 16 17 18 19 20 16 C 0.000000 17 C 2.432003 0.000000 18 C 2.227530 1.371510 0.000000 19 C 7.726824 6.610247 5.692989 0.000000 20 C 3.590508 2.535533 1.466698 4.226393 0.000000 21 C 4.716640 3.032369 2.500546 3.717028 1.403082 22 C 5.971732 4.410246 3.771625 2.451413 2.424054 23 C 6.314776 5.205599 4.263932 1.429066 2.797327 24 C 5.532523 4.942401 3.759918 2.451314 2.424589 25 C 4.148939 3.759939 2.481818 3.717395 1.402833 26 C 3.850701 6.218524 5.715899 10.201840 6.704982 27 C 4.868139 7.214617 6.515823 10.419365 7.308303 28 C 6.128557 8.515840 7.875164 11.751516 8.692943 29 C 6.577264 8.977942 8.524259 12.809301 9.494932 30 C 5.865536 8.203374 7.934348 12.641127 9.044792 31 C 4.515017 6.831914 6.575212 11.405810 7.713039 32 H 6.757964 7.927689 7.028307 8.789661 7.099731 33 H 5.676317 7.567996 7.155538 11.186513 8.005606 34 H 2.413300 4.132974 3.109143 7.020888 3.706705 35 H 2.121286 4.273062 4.332478 9.781249 5.694153 36 H 3.491506 1.081048 2.215419 6.611509 2.942083 37 H 4.823736 2.747311 2.727567 4.584724 2.163017 38 H 6.862167 5.077962 4.648162 2.673010 3.408989 39 H 6.175764 5.881844 4.631200 2.673256 3.409632 40 H 3.767590 4.026240 2.681338 4.593519 2.152864 41 H 4.887950 7.110004 6.235828 9.647491 6.839462 42 H 7.645014 10.049369 9.604192 13.824472 10.567547 43 H 6.511200 8.767516 8.639730 13.541307 9.826024 44 H 3.360107 5.083824 4.953522 9.796810 6.062174 45 H 2.558714 3.875655 3.485409 8.040910 4.413157 46 H 2.755846 4.795990 4.169208 8.521253 5.051707 47 H 2.701487 4.528362 4.419546 9.434505 5.596471 48 H 3.434716 5.724915 5.396984 10.192076 6.503782 21 22 23 24 25 21 C 0.000000 22 C 1.385866 0.000000 23 C 2.411256 1.402936 0.000000 24 C 2.793201 2.430975 1.402085 0.000000 25 C 2.418452 2.792808 2.410976 1.386632 0.000000 26 C 7.967514 8.999104 8.948974 7.849319 6.649569 27 C 8.626738 9.520437 9.268773 8.057526 6.989118 28 C 10.013026 10.904751 10.627735 9.395780 8.354457 29 C 10.779783 11.772498 11.622243 10.444274 9.319767 30 C 10.266744 11.362669 11.376441 10.291325 9.073914 31 C 8.911162 10.033704 10.110259 9.076490 7.824198 32 H 7.858527 8.288607 8.010969 7.261153 6.775492 33 H 9.010163 9.966577 10.024620 9.133102 8.085604 34 H 5.029962 5.920535 5.768022 4.661063 3.470796 35 H 6.797376 8.063582 8.383705 7.524814 6.151732 36 H 2.940576 4.261760 5.278596 5.289527 4.289652 37 H 1.085476 2.135672 3.391069 3.878440 3.406277 38 H 2.149614 1.085113 2.159528 3.412867 3.877879 39 H 3.878404 3.413133 2.158867 1.085222 2.150580 40 H 3.399948 3.877482 3.395992 2.145022 1.084713 41 H 8.174212 8.951713 8.568274 7.305753 6.340851 42 H 11.858344 12.838615 12.658883 11.461121 10.360144 43 H 11.002424 12.151142 12.247779 11.207858 9.956994 44 H 7.007286 8.161912 8.482383 7.724217 6.496175 45 H 5.331758 6.428645 6.736467 6.038719 4.858598 46 H 6.415957 7.395565 7.258569 6.092408 4.864558 47 H 6.810287 7.960316 8.093396 7.111577 5.799254 48 H 7.818588 8.911624 8.891258 7.767257 6.490591 26 27 28 29 30 26 C 0.000000 27 C 1.394714 0.000000 28 C 2.408991 1.387488 0.000000 29 C 2.827331 2.431623 1.387687 0.000000 30 C 2.444999 2.789188 2.385245 1.391947 0.000000 31 C 1.396731 2.382870 2.726776 2.397819 1.386469 32 H 5.510570 5.418953 6.195053 6.978191 7.049713 33 H 3.023815 3.502558 3.869708 3.852552 3.410793 34 H 3.192544 3.612080 4.998721 5.878715 5.632071 35 H 2.761085 4.046557 5.007748 5.061780 4.102291 36 H 7.273233 8.290498 9.587438 10.020167 9.201378 37 H 8.271570 9.072894 10.446205 11.098800 10.460735 38 H 9.974626 10.539496 11.924761 12.763657 12.309411 39 H 8.075354 8.097142 9.379540 10.520568 10.510478 40 H 5.840595 6.067346 7.410612 8.422747 8.265970 41 H 2.147127 1.082956 2.149495 3.407616 3.872056 42 H 3.911759 3.408523 2.150113 1.084627 2.165408 43 H 3.413196 3.873591 3.383443 2.165522 1.084925 44 H 2.738961 3.977911 4.908046 4.959813 4.029337 45 H 3.453093 4.465799 5.684540 6.108668 5.412997 46 H 3.329048 3.682418 4.783555 5.490479 5.258619 47 H 4.009946 4.747565 5.678859 6.003943 5.437143 48 H 2.666323 3.206772 3.966424 4.284852 3.889186 31 32 33 34 35 31 C 0.000000 32 H 6.364855 0.000000 33 H 2.960084 4.162995 0.000000 34 H 4.428386 4.983769 4.930836 0.000000 35 H 2.822813 7.099826 4.712741 3.478363 0.000000 36 H 7.831436 8.733769 8.494045 5.172955 5.220120 37 H 9.081285 8.319767 9.185633 5.558761 6.814277 38 H 10.965665 9.037229 10.803263 6.942830 8.936085 39 H 9.374469 7.313385 9.413012 4.961311 8.061320 40 H 7.074592 6.429015 7.509537 2.702910 5.605133 41 H 3.371283 5.065992 4.088331 3.175728 4.529427 42 H 3.392130 7.735763 4.615030 6.934090 6.070982 43 H 2.137682 7.852825 3.935017 6.552826 4.573729 44 H 2.795296 5.163227 2.686540 3.641059 2.564444 45 H 4.095297 4.612669 3.794355 2.551361 3.054448 46 H 4.261427 7.310036 6.152664 2.615926 3.063764 47 H 4.437188 8.530242 6.743751 3.862591 2.518726 48 H 3.083486 7.768299 5.618400 3.718796 2.482403 36 37 38 39 40 36 H 0.000000 37 H 2.326374 0.000000 38 H 4.727648 2.462879 0.000000 39 H 6.303126 4.963609 4.307327 0.000000 40 H 4.756236 4.301953 4.962570 2.477884 0.000000 41 H 8.185374 8.731764 9.991903 7.243481 5.376869 42 H 11.088197 12.183299 13.834246 11.495208 9.443497 43 H 9.717112 11.113140 13.067079 11.478832 9.189286 44 H 5.970827 7.009988 8.962783 8.250663 6.073170 45 H 4.775486 5.426042 7.240798 6.623427 4.572175 46 H 5.811667 6.861327 8.426575 6.312492 3.970791 47 H 5.427523 7.010078 8.900199 7.517689 5.118602 48 H 6.729536 8.111179 9.908419 8.021701 5.637508 41 42 43 44 45 41 H 0.000000 42 H 4.293567 0.000000 43 H 4.956530 2.523443 0.000000 44 H 4.466373 5.956436 4.507670 0.000000 45 H 4.540782 7.164321 6.066408 1.773582 0.000000 46 H 3.519035 6.454380 6.094595 4.758037 4.399031 47 H 4.913742 6.927240 6.019385 4.912034 4.843733 48 H 3.560846 5.189603 4.590286 4.420817 4.745589 46 47 48 46 H 0.000000 47 H 1.776147 0.000000 48 H 1.774161 1.773411 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327343 0.0737714 0.0661719 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9534539444 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8990439914 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= -0.008680 0.001195 0.000312 Rot= 1.000000 -0.000000 -0.000070 0.000218 Ang= -0.03 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 366. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 1376 720. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2022. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 1611 1395. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368536 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 -0.000045729 -0.000081175 0.000007054 2 9 -0.000009682 -0.000062573 -0.000033289 3 9 0.000026069 -0.000006308 0.000003594 4 8 0.000055940 -0.000037610 0.000101172 5 7 0.000250508 0.000065775 0.000043082 6 7 -0.000037231 -0.000120217 0.000069433 7 7 0.000032778 0.000105206 -0.000111987 8 7 0.000113566 -0.000086989 -0.000025797 9 7 0.000239907 -0.000148312 -0.000130144 10 6 -0.000190040 -0.000026483 -0.000022500 11 6 0.000065826 0.000072535 -0.000020826 12 6 -0.000076722 0.000073203 0.000105550 13 6 0.000077531 -0.000010358 0.000003651 14 6 -0.000208091 -0.000051040 -0.000056191 15 6 0.000032731 0.000000372 -0.000038062 16 6 0.000009100 0.000134251 0.000069458 17 6 0.000001221 0.000090189 0.000022009 18 6 -0.000063657 -0.000001888 -0.000082204 19 6 -0.000470361 0.000289099 0.000319359 20 6 -0.000044418 0.000003368 -0.000018224 21 6 -0.000028090 0.000021511 0.000104273 22 6 -0.000052871 0.000003624 0.000169781 23 6 0.000223290 -0.000119868 -0.000266181 24 6 0.000038278 -0.000008500 -0.000078548 25 6 0.000117984 -0.000041063 -0.000064373 26 6 -0.000031795 0.000053267 0.000024211 27 6 -0.000025753 0.000001282 -0.000032447 28 6 0.000062881 -0.000026875 -0.000016437 29 6 -0.000090600 0.000039146 0.000056506 30 6 -0.000008641 0.000025828 -0.000043419 31 6 0.000016382 -0.000072457 -0.000012794 32 1 -0.000022072 -0.000009382 -0.000000072 33 1 0.000000152 -0.000001209 0.000034735 34 1 0.000012810 0.000008239 -0.000040618 35 1 -0.000008787 -0.000058843 0.000006852 36 1 -0.000010599 0.000002540 0.000003588 37 1 0.000022103 -0.000024953 0.000012509 38 1 -0.000034006 0.000011799 -0.000003608 39 1 -0.000001235 0.000001444 -0.000033753 40 1 0.000008755 -0.000003423 0.000009188 41 1 0.000009022 -0.000015396 -0.000008498 42 1 -0.000001847 0.000005758 -0.000015562 43 1 0.000015674 -0.000001851 -0.000004718 44 1 0.000046725 -0.000061090 0.000070571 45 1 -0.000030159 0.000040580 -0.000055928 46 1 -0.000009612 -0.000026406 -0.000010193 47 1 0.000025396 0.000041990 -0.000002080 48 1 -0.000002633 0.000013263 -0.000008124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000470361 RMS 0.000087844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000601934 RMS 0.000058519 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= 5.11D-07 DEPred=-3.90D-06 R=-1.31D-01 Trust test=-1.31D-01 RLast= 2.37D-02 DXMaxT set to 6.31D-02 ITU= -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00212 0.00307 0.00348 0.00791 0.00932 Eigenvalues --- 0.01130 0.01205 0.01291 0.01590 0.01651 Eigenvalues --- 0.01726 0.01800 0.01817 0.02032 0.02067 Eigenvalues --- 0.02071 0.02127 0.02134 0.02168 0.02170 Eigenvalues --- 0.02180 0.02192 0.02196 0.02201 0.02204 Eigenvalues --- 0.02217 0.02226 0.02231 0.02241 0.02245 Eigenvalues --- 0.02266 0.02315 0.02370 0.02466 0.02517 Eigenvalues --- 0.02541 0.03107 0.04507 0.04553 0.05048 Eigenvalues --- 0.05436 0.05524 0.05611 0.05634 0.05922 Eigenvalues --- 0.06795 0.07237 0.08259 0.09405 0.12589 Eigenvalues --- 0.15556 0.15955 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16007 0.16032 0.16106 0.16311 0.17679 Eigenvalues --- 0.18670 0.19575 0.20957 0.21927 0.22003 Eigenvalues --- 0.22398 0.22862 0.23190 0.23489 0.23645 Eigenvalues --- 0.23901 0.24347 0.24589 0.24871 0.24989 Eigenvalues --- 0.24997 0.25002 0.25407 0.25631 0.25780 Eigenvalues --- 0.26649 0.28193 0.29157 0.30158 0.30492 Eigenvalues --- 0.30823 0.32996 0.33535 0.34439 0.34459 Eigenvalues --- 0.34559 0.34595 0.34835 0.34936 0.35288 Eigenvalues --- 0.35357 0.35370 0.35395 0.35425 0.35448 Eigenvalues --- 0.35644 0.35883 0.35912 0.36043 0.36243 Eigenvalues --- 0.39101 0.41122 0.41499 0.41702 0.42329 Eigenvalues --- 0.43028 0.43374 0.44398 0.45361 0.46552 Eigenvalues --- 0.46660 0.46760 0.46864 0.46938 0.47543 Eigenvalues --- 0.47772 0.47871 0.48894 0.49742 0.52146 Eigenvalues --- 0.52759 0.53904 0.54295 0.56085 0.59569 Eigenvalues --- 0.63973 0.64696 1.26255 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-7.50154196D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.56091 0.67792 0.03166 -0.12719 -0.04966 RFO-DIIS coefs: -0.03857 -0.02094 -0.03413 Iteration 1 RMS(Cart)= 0.00239093 RMS(Int)= 0.00000447 Iteration 2 RMS(Cart)= 0.00000486 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 3.27919 0.00003 -0.00035 0.00029 -0.00006 3.27912 R2 3.24091 -0.00004 0.00010 -0.00017 -0.00007 3.24083 R3 2.56186 -0.00002 0.00002 -0.00007 -0.00005 2.56181 R4 2.54426 0.00002 0.00010 -0.00000 0.00010 2.54436 R5 2.65509 0.00008 0.00003 0.00013 0.00015 2.65524 R6 1.84987 -0.00004 0.00017 -0.00011 0.00006 1.84993 R7 2.54969 -0.00010 -0.00018 0.00010 -0.00008 2.54961 R8 2.54107 0.00009 0.00003 -0.00001 0.00001 2.54108 R9 2.72551 0.00014 -0.00015 0.00035 0.00020 2.72571 R10 2.49749 -0.00002 0.00001 -0.00000 0.00001 2.49750 R11 2.56638 0.00007 -0.00008 0.00012 0.00004 2.56642 R12 2.49836 -0.00007 -0.00018 0.00020 0.00002 2.49838 R13 2.46462 0.00005 0.00000 0.00007 0.00007 2.46470 R14 2.60057 -0.00000 -0.00008 0.00007 -0.00000 2.60057 R15 2.19829 0.00014 -0.00007 0.00012 0.00005 2.19834 R16 2.04408 -0.00002 -0.00006 0.00005 -0.00001 2.04407 R17 2.04221 -0.00003 0.00004 -0.00007 -0.00003 2.04218 R18 2.93667 0.00016 -0.00045 0.00065 0.00020 2.93687 R19 2.06092 -0.00009 0.00011 -0.00021 -0.00009 2.06083 R20 2.06204 -0.00006 0.00015 -0.00022 -0.00007 2.06197 R21 2.95261 0.00014 -0.00076 0.00098 0.00022 2.95283 R22 2.87269 0.00006 -0.00021 0.00029 0.00008 2.87277 R23 2.89703 0.00001 0.00001 0.00002 0.00003 2.89706 R24 2.83821 0.00000 -0.00042 0.00043 0.00001 2.83822 R25 2.06575 -0.00003 0.00016 -0.00022 -0.00006 2.06569 R26 2.06435 0.00000 0.00000 0.00001 0.00001 2.06436 R27 2.06547 -0.00004 0.00012 -0.00018 -0.00006 2.06541 R28 2.06565 0.00001 -0.00008 0.00009 0.00002 2.06567 R29 2.59178 0.00003 0.00005 -0.00002 0.00002 2.59180 R30 2.04289 0.00001 -0.00005 0.00006 0.00002 2.04290 R31 2.77166 0.00003 0.00002 -0.00000 0.00001 2.77167 R32 2.70054 -0.00010 0.00021 -0.00031 -0.00011 2.70044 R33 2.65144 0.00012 -0.00022 0.00034 0.00012 2.65156 R34 2.65097 0.00013 -0.00031 0.00045 0.00013 2.65110 R35 2.61891 -0.00003 0.00013 -0.00016 -0.00003 2.61887 R36 2.05125 -0.00002 0.00003 -0.00006 -0.00003 2.05122 R37 2.65117 0.00010 -0.00031 0.00042 0.00012 2.65128 R38 2.05057 0.00000 -0.00003 0.00003 0.00000 2.05057 R39 2.64956 0.00010 -0.00016 0.00025 0.00009 2.64965 R40 2.62036 -0.00003 0.00016 -0.00019 -0.00004 2.62032 R41 2.05077 0.00001 -0.00006 0.00008 0.00001 2.05079 R42 2.04981 -0.00001 0.00000 -0.00000 -0.00000 2.04981 R43 2.63563 0.00004 -0.00012 0.00015 0.00003 2.63565 R44 2.63944 -0.00002 0.00006 -0.00006 -0.00000 2.63944 R45 2.62197 0.00002 -0.00010 0.00011 0.00001 2.62198 R46 2.04649 0.00001 -0.00001 0.00003 0.00001 2.04650 R47 2.62235 0.00006 -0.00014 0.00018 0.00004 2.62238 R48 2.63040 -0.00005 0.00009 -0.00012 -0.00003 2.63037 R49 2.04965 0.00002 -0.00004 0.00006 0.00001 2.04966 R50 2.62005 0.00001 -0.00003 0.00003 0.00001 2.62005 R51 2.05021 -0.00001 0.00002 -0.00003 -0.00001 2.05020 A1 1.56445 -0.00001 -0.00019 0.00020 0.00000 1.56445 A2 1.85016 0.00002 0.00042 -0.00037 0.00005 1.85021 A3 1.91536 0.00008 0.00036 -0.00023 0.00012 1.91549 A4 2.11251 -0.00011 0.00008 -0.00007 0.00001 2.11251 A5 2.25118 0.00003 -0.00036 0.00028 -0.00009 2.25109 A6 1.78675 -0.00012 -0.00067 0.00048 -0.00019 1.78656 A7 1.78480 -0.00012 -0.00047 0.00029 -0.00018 1.78462 A8 1.96150 -0.00008 0.00005 -0.00020 -0.00014 1.96135 A9 2.01028 0.00015 0.00072 -0.00050 0.00022 2.01050 A10 2.12170 -0.00009 -0.00036 0.00021 -0.00015 2.12155 A11 2.15117 -0.00006 -0.00035 0.00028 -0.00007 2.15111 A12 1.92753 0.00001 0.00007 -0.00005 0.00002 1.92756 A13 2.14407 -0.00002 0.00027 -0.00029 -0.00002 2.14405 A14 2.21155 0.00000 -0.00033 0.00033 -0.00001 2.21154 A15 1.94251 0.00000 0.00032 -0.00021 0.00010 1.94261 A16 1.90270 0.00001 -0.00048 0.00051 0.00003 1.90273 A17 1.86605 -0.00000 -0.00012 0.00015 0.00003 1.86608 A18 1.93479 0.00003 0.00007 0.00011 0.00018 1.93497 A19 1.91777 -0.00001 -0.00020 0.00004 -0.00016 1.91761 A20 1.89825 -0.00003 0.00040 -0.00061 -0.00020 1.89805 A21 1.91673 -0.00009 -0.00040 0.00022 -0.00018 1.91656 A22 1.93035 0.00005 -0.00020 0.00032 0.00012 1.93047 A23 1.87340 0.00003 0.00030 -0.00025 0.00004 1.87344 A24 1.91024 0.00005 -0.00019 0.00027 0.00008 1.91032 A25 1.90234 0.00009 0.00055 -0.00034 0.00021 1.90255 A26 1.93033 -0.00013 -0.00004 -0.00024 -0.00027 1.93006 A27 1.93997 -0.00003 0.00032 -0.00034 -0.00003 1.93994 A28 1.91485 -0.00005 -0.00063 0.00051 -0.00012 1.91472 A29 1.88952 0.00004 -0.00011 0.00025 0.00014 1.88966 A30 1.91319 0.00009 -0.00059 0.00080 0.00020 1.91339 A31 1.90965 -0.00004 0.00046 -0.00061 -0.00015 1.90950 A32 1.89600 -0.00001 0.00059 -0.00063 -0.00004 1.89596 A33 1.92082 0.00005 -0.00007 0.00024 0.00017 1.92099 A34 1.92917 -0.00004 0.00018 -0.00033 -0.00015 1.92902 A35 1.92851 -0.00002 -0.00000 -0.00000 -0.00001 1.92850 A36 1.89765 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-0.00023 -0.00010 2.08867 A55 2.10168 -0.00001 0.00015 -0.00023 -0.00008 2.10160 A56 2.09270 0.00006 -0.00028 0.00046 0.00018 2.09288 A57 2.09269 -0.00016 0.00008 -0.00025 -0.00017 2.09252 A58 2.09359 0.00007 0.00024 -0.00025 -0.00001 2.09358 A59 2.09690 0.00009 -0.00032 0.00051 0.00018 2.09708 A60 2.08848 -0.00005 0.00024 -0.00035 -0.00012 2.08836 A61 2.09272 0.00006 -0.00028 0.00045 0.00016 2.09288 A62 2.10198 -0.00001 0.00005 -0.00010 -0.00005 2.10193 A63 2.10712 -0.00002 0.00002 -0.00003 -0.00001 2.10711 A64 2.08253 0.00002 -0.00014 0.00021 0.00007 2.08260 A65 2.09350 -0.00000 0.00012 -0.00018 -0.00006 2.09344 A66 2.10000 0.00005 -0.00016 0.00022 0.00006 2.10006 A67 2.13670 -0.00001 0.00004 -0.00002 0.00002 2.13672 A68 2.04584 -0.00003 0.00012 -0.00017 -0.00005 2.04579 A69 2.09372 0.00001 -0.00010 0.00012 0.00001 2.09374 A70 2.08742 0.00000 0.00006 -0.00003 0.00003 2.08745 A71 2.10203 -0.00002 0.00004 -0.00009 -0.00004 2.10198 A72 2.07048 -0.00000 -0.00007 0.00002 -0.00004 2.07044 A73 2.07684 0.00003 -0.00010 0.00014 0.00005 2.07688 A74 2.13586 -0.00003 0.00017 -0.00017 -0.00000 2.13586 A75 2.06317 0.00002 -0.00011 0.00012 0.00000 2.06318 A76 2.10046 -0.00001 0.00009 -0.00005 0.00004 2.10050 A77 2.11956 -0.00001 0.00002 -0.00007 -0.00005 2.11951 A78 2.08242 -0.00002 0.00006 -0.00009 -0.00003 2.08239 A79 2.11933 -0.00000 -0.00001 -0.00003 -0.00003 2.11930 A80 2.08144 0.00002 -0.00006 0.00011 0.00006 2.08149 A81 2.08332 -0.00003 0.00011 -0.00015 -0.00003 2.08329 A82 2.05445 -0.00002 0.00002 -0.00005 -0.00003 2.05443 A83 2.14535 0.00004 -0.00013 0.00019 0.00006 2.14542 A84 3.13475 0.00060 0.00480 0.00277 0.00758 3.14233 A85 3.14106 0.00007 0.00072 -0.00003 0.00069 3.14175 D1 -0.00022 0.00005 0.00147 -0.00183 -0.00036 -0.00058 D2 3.13933 0.00003 0.00019 -0.00021 -0.00002 3.13931 D3 0.00849 -0.00005 -0.00167 0.00202 0.00035 0.00884 D4 -3.10956 -0.00001 -0.00064 0.00081 0.00017 -3.10939 D5 1.28186 -0.00001 0.00144 -0.00007 0.00137 1.28323 D6 -0.82829 -0.00004 0.00207 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D25 3.14006 -0.00001 0.00019 -0.00043 -0.00024 3.13982 D26 -0.00820 -0.00003 -0.00084 0.00110 0.00026 -0.00794 D27 3.13542 -0.00001 0.00043 -0.00050 -0.00007 3.13535 D28 0.01514 -0.00001 -0.00050 0.00051 0.00001 0.01515 D29 -3.13820 0.00000 0.00006 -0.00019 -0.00013 -3.13833 D30 0.94334 -0.00002 -0.00014 -0.00038 -0.00051 0.94283 D31 3.06557 0.00002 -0.00076 0.00033 -0.00043 3.06515 D32 -1.10443 -0.00006 -0.00058 -0.00000 -0.00059 -1.10502 D33 3.06422 0.00002 -0.00048 0.00021 -0.00027 3.06394 D34 -1.09673 0.00006 -0.00111 0.00092 -0.00019 -1.09692 D35 1.01645 -0.00002 -0.00093 0.00058 -0.00035 1.01610 D36 -1.12023 -0.00001 -0.00006 -0.00045 -0.00051 -1.12074 D37 1.00200 0.00003 -0.00068 0.00026 -0.00043 1.00158 D38 3.11518 -0.00005 -0.00051 -0.00008 -0.00058 3.11460 D39 -1.04006 -0.00005 -0.00033 -0.00048 -0.00081 -1.04087 D40 1.07881 0.00000 -0.00130 0.00064 -0.00066 1.07814 D41 -3.13791 -0.00002 -0.00102 0.00032 -0.00070 -3.13862 D42 3.12911 -0.00000 0.00042 -0.00114 -0.00072 3.12839 D43 -1.03520 0.00005 -0.00055 -0.00002 -0.00057 -1.03578 D44 1.03126 0.00003 -0.00027 -0.00034 -0.00061 1.03065 D45 1.03298 -0.00006 -0.00011 -0.00074 -0.00085 1.03213 D46 -3.13133 -0.00001 -0.00108 0.00038 -0.00071 -3.13204 D47 -1.06487 -0.00003 -0.00080 0.00005 -0.00075 -1.06562 D48 -0.03228 -0.00002 -0.00143 -0.00062 -0.00204 -0.03433 D49 -3.13428 -0.00005 -0.00131 -0.00146 -0.00276 -3.13704 D50 2.04276 -0.00006 -0.00144 -0.00068 -0.00211 2.04064 D51 -1.05924 -0.00009 -0.00131 -0.00152 -0.00283 -1.06207 D52 -2.13957 -0.00003 -0.00135 -0.00071 -0.00205 -2.14163 D53 1.04162 -0.00006 -0.00122 -0.00155 -0.00277 1.03885 D54 1.00448 -0.00000 -0.00112 0.00156 0.00044 1.00492 D55 3.10085 -0.00000 -0.00117 0.00159 0.00042 3.10127 D56 -1.08744 -0.00002 -0.00099 0.00126 0.00027 -1.08716 D57 -1.11535 0.00002 -0.00013 0.00061 0.00048 -1.11487 D58 0.98101 0.00003 -0.00018 0.00064 0.00047 0.98148 D59 3.07591 0.00001 0.00000 0.00031 0.00031 3.07623 D60 3.09037 0.00001 -0.00076 0.00127 0.00050 3.09088 D61 -1.09645 0.00001 -0.00081 0.00130 0.00049 -1.09596 D62 0.99845 -0.00001 -0.00063 0.00097 0.00034 0.99879 D63 2.34261 0.00001 0.00071 -0.00156 -0.00084 2.34177 D64 -0.80121 -0.00001 -0.00069 0.00021 -0.00047 -0.80168 D65 -1.80569 -0.00000 0.00030 -0.00113 -0.00083 -1.80653 D66 1.33367 -0.00003 -0.00110 0.00063 -0.00046 1.33321 D67 0.28016 -0.00000 0.00086 -0.00178 -0.00092 0.27924 D68 -2.86366 -0.00003 -0.00054 -0.00002 -0.00055 -2.86421 D69 -0.01498 0.00004 0.00159 -0.00187 -0.00029 -0.01527 D70 3.13935 0.00003 0.00098 -0.00111 -0.00013 3.13922 D71 3.10066 0.00000 0.00045 -0.00054 -0.00009 3.10057 D72 -0.02819 -0.00001 -0.00016 0.00022 0.00006 -0.02813 D73 2.85195 0.00000 -0.00034 0.00079 0.00044 2.85239 D74 -0.28757 0.00000 -0.00040 0.00089 0.00049 -0.28708 D75 -0.30300 0.00001 0.00029 -0.00001 0.00028 -0.30272 D76 2.84067 0.00001 0.00024 0.00009 0.00033 2.84100 D77 3.13292 -0.00000 0.00005 -0.00004 0.00002 3.13294 D78 -0.02869 0.00001 -0.00011 0.00027 0.00016 -0.02853 D79 -0.01074 -0.00000 0.00011 -0.00014 -0.00003 -0.01076 D80 3.11083 0.00000 -0.00005 0.00017 0.00012 3.11095 D81 -3.13630 -0.00000 -0.00002 -0.00002 -0.00004 -3.13634 D82 -0.00360 -0.00000 0.00001 -0.00004 -0.00003 -0.00363 D83 0.00733 0.00000 -0.00007 0.00008 0.00001 0.00734 D84 3.14003 0.00000 -0.00004 0.00006 0.00001 3.14004 D85 0.00683 0.00000 -0.00007 0.00012 0.00005 0.00688 D86 3.13830 0.00000 -0.00015 0.00023 0.00008 3.13838 D87 -3.11496 -0.00000 0.00010 -0.00019 -0.00009 -3.11505 D88 0.01652 -0.00000 0.00001 -0.00008 -0.00006 0.01645 D89 3.13835 -0.00000 -0.00014 0.00009 -0.00004 3.13831 D90 0.00057 -0.00000 -0.00001 -0.00004 -0.00005 0.00052 D91 0.00682 -0.00000 -0.00006 -0.00001 -0.00007 0.00675 D92 -3.13096 -0.00000 0.00007 -0.00015 -0.00008 -3.13104 D93 3.14149 0.00000 0.00017 -0.00015 0.00002 3.14151 D94 0.00373 0.00000 0.00007 -0.00003 0.00005 0.00378 D95 -0.00392 0.00000 0.00005 -0.00002 0.00003 -0.00389 D96 3.14151 0.00000 -0.00005 0.00011 0.00006 3.14157 D97 -0.00009 -0.00000 -0.00001 -0.00000 -0.00001 -0.00010 D98 -3.13273 -0.00000 -0.00003 0.00002 -0.00001 -3.13274 D99 3.13765 -0.00000 0.00009 -0.00013 -0.00004 3.13761 D100 0.00500 -0.00000 0.00007 -0.00011 -0.00004 0.00496 D101 -3.10361 0.00000 -0.00001 -0.00014 -0.00015 -3.10375 D102 0.03224 -0.00001 -0.00009 -0.00010 -0.00018 0.03206 D103 0.00040 0.00003 -0.00013 0.00066 0.00054 0.00094 D104 3.13625 0.00002 -0.00020 0.00070 0.00050 3.13675 D105 -0.02770 -0.00002 -0.00048 0.00052 0.00005 -0.02765 D106 3.10247 0.00000 0.00024 -0.00007 0.00018 3.10265 D107 -3.13086 -0.00006 -0.00035 -0.00030 -0.00065 -3.13151 D108 -0.00068 -0.00003 0.00037 -0.00089 -0.00052 -0.00121 D109 3.13945 -0.00001 0.00008 -0.00031 -0.00022 3.13923 D110 0.00031 -0.00001 -0.00017 -0.00004 -0.00021 0.00011 D111 0.00365 -0.00000 0.00016 -0.00035 -0.00019 0.00347 D112 -3.13548 -0.00000 -0.00009 -0.00008 -0.00017 -3.13565 D113 -3.13989 -0.00001 -0.00002 -0.00014 -0.00015 -3.14005 D114 0.00096 0.00000 -0.00008 0.00016 0.00008 0.00103 D115 -0.00076 -0.00001 0.00024 -0.00041 -0.00017 -0.00093 D116 3.14009 0.00000 0.00017 -0.00011 0.00006 3.14015 D117 0.00048 0.00001 -0.00000 0.00020 0.00019 0.00067 D118 3.14101 0.00002 0.00005 0.00019 0.00023 3.14124 D119 -3.14036 -0.00000 0.00006 -0.00010 -0.00004 -3.14040 D120 0.00017 0.00000 0.00011 -0.00011 0.00000 0.00017 D121 3.13059 0.00004 0.00040 -0.00012 0.00028 3.13088 D122 0.00024 0.00001 -0.00030 0.00046 0.00016 0.00040 D123 -0.00996 0.00003 0.00036 -0.00011 0.00025 -0.00971 D124 -3.14031 0.00000 -0.00035 0.00047 0.00012 -3.14019 Item Value Threshold Converged? Maximum Force 0.000602 0.000002 NO RMS Force 0.000059 0.000001 NO Maximum Displacement 0.015461 0.000006 NO RMS Displacement 0.002391 0.000004 NO Predicted change in Energy=-3.486778D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.997226 7.979931 6.704756 2 9 0 -2.014530 10.798109 2.824372 3 9 0 2.461937 9.474907 0.053223 4 8 0 1.048482 8.394195 4.506811 5 7 0 1.084344 11.158412 5.097262 6 7 0 2.107751 10.874037 5.929184 7 7 0 2.705517 12.485131 4.457376 8 7 0 -0.529614 7.363425 6.476449 9 7 0 3.817856 4.269959 11.912199 10 6 0 3.052328 11.696465 5.507205 11 6 0 1.458764 12.111301 4.225491 12 6 0 -0.144247 10.404230 5.144713 13 6 0 -0.084648 9.168129 4.204600 14 6 0 -1.388392 8.323325 4.372464 15 6 0 -1.378723 7.101336 3.446769 16 6 0 -1.520584 7.874193 5.799551 17 6 0 -2.203076 7.291259 8.059819 18 6 0 -0.888702 7.034787 7.763647 19 6 0 3.017878 4.740975 11.211150 20 6 0 0.111856 6.451144 8.663352 21 6 0 -0.089923 6.417881 10.051514 22 6 0 0.857746 5.854720 10.891364 23 6 0 2.035710 5.319193 10.349130 24 6 0 2.253128 5.354275 8.964401 25 6 0 1.295907 5.916714 8.133686 26 6 0 0.062124 9.644863 2.768564 27 6 0 1.202490 9.323110 2.032829 28 6 0 1.349139 9.799755 0.738054 29 6 0 0.393069 10.599299 0.127817 30 6 0 -0.750082 10.926630 0.851370 31 6 0 -0.894600 10.448981 2.144920 32 1 0 4.024507 11.732183 5.980086 33 1 0 0.800060 12.497712 3.460866 34 1 0 0.849222 7.942365 5.352072 35 1 0 -2.242777 8.959025 4.125870 36 1 0 -2.741653 7.095892 8.976580 37 1 0 -0.986292 6.851681 10.483443 38 1 0 0.697929 5.834334 11.964451 39 1 0 3.165701 4.938925 8.549166 40 1 0 1.455525 5.938944 7.061014 41 1 0 1.971312 8.705560 2.480437 42 1 0 0.542108 10.954967 -0.885948 43 1 0 -1.530443 11.548433 0.425404 44 1 0 -0.973588 11.058558 4.873913 45 1 0 -0.277235 10.078567 6.177601 46 1 0 -0.500123 6.484596 3.649396 47 1 0 -2.275556 6.496134 3.601687 48 1 0 -1.349732 7.414469 2.399876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895426 0.000000 3 F 8.733859 5.428525 0.000000 4 O 4.622805 4.241633 4.795857 0.000000 5 N 5.417194 3.859905 5.493112 2.826802 0.000000 6 N 5.919303 5.161281 6.050614 3.048739 1.349194 7 N 7.607156 5.271773 5.340163 4.414064 2.190397 8 N 2.553687 5.228738 7.393616 2.726233 4.348441 9 N 9.344876 12.618323 13.021725 8.917316 10.068080 10 C 7.200268 5.803248 5.918598 3.990134 2.080989 11 C 6.562836 3.968800 5.036343 3.750247 1.344683 12 C 4.055916 3.006174 5.794748 2.422759 1.442386 13 C 4.018172 2.878595 4.879870 1.405094 2.474796 14 C 2.854094 2.985498 5.899747 2.441603 3.831119 15 C 3.742454 3.802336 5.648067 2.947287 5.025006 16 C 1.735237 4.200590 7.172381 2.922615 4.250288 17 C 1.714976 6.304242 9.520307 4.940947 5.876967 18 C 2.541736 6.310825 8.753947 4.025872 5.292145 19 C 8.184125 11.504436 12.133363 7.884966 9.072027 20 C 3.979909 7.583621 9.423393 4.682899 5.985073 21 C 4.700341 8.667300 10.762119 5.995457 6.956734 22 C 6.074951 9.887539 11.538825 6.873706 7.858251 23 C 6.759545 10.151106 11.111136 6.675549 7.910986 24 C 6.290174 9.249227 9.819995 5.528326 7.071691 25 C 4.972897 7.935731 8.905854 4.399244 6.061355 26 C 5.255971 2.376043 3.627818 2.357664 2.959493 27 C 6.424067 3.626483 2.351189 2.647110 3.573939 28 C 7.602906 4.082120 1.346417 4.033551 4.573704 29 C 7.849288 3.620424 2.355851 4.946478 5.048351 30 C 6.927829 2.346930 3.614084 4.796906 4.631030 31 C 5.595475 1.355651 4.073126 3.684595 3.624339 32 H 7.994328 6.877572 6.531817 4.708442 3.123004 33 H 6.734430 3.348983 4.848836 4.242000 2.133620 34 H 4.077540 4.769237 5.746941 0.978939 3.234682 35 H 2.859803 2.264558 6.243950 3.361031 4.104952 36 H 2.451128 7.216979 10.600158 6.002462 6.796427 37 H 4.426656 8.677151 11.294295 6.499214 7.200445 38 H 6.776589 10.748839 12.579461 7.892539 8.697896 39 H 7.115564 9.692167 9.656679 5.723822 7.411457 40 H 4.911166 7.321333 7.913598 3.566216 5.589002 41 H 6.561842 4.514863 2.593063 2.248278 3.694722 42 H 8.887999 4.508601 2.599685 5.991313 6.011175 43 H 7.369933 2.559760 4.514103 5.766971 5.368005 44 H 4.114005 2.313442 6.127792 3.364872 2.072424 45 H 3.475704 3.844487 6.736132 2.717751 2.046239 46 H 4.219807 4.645481 5.536083 2.603825 5.143093 47 H 3.514470 4.379423 6.626350 3.933333 5.938224 48 H 4.643918 3.474360 4.927576 3.339232 5.217061 6 7 8 9 10 6 N 0.000000 7 N 2.262557 0.000000 8 N 4.424883 6.385499 0.000000 9 N 9.073851 11.149024 7.616916 0.000000 10 C 1.321620 1.358092 5.704820 9.836817 0.000000 11 C 2.203310 1.322087 5.618077 11.231093 2.086703 12 C 2.430557 3.594959 3.341934 9.956225 3.466895 13 C 3.269698 4.341822 2.935345 9.931199 4.234369 14 C 4.599187 5.838487 2.466913 10.019101 5.690844 15 C 5.705362 6.832832 3.157315 10.328826 6.707818 16 C 4.709637 6.397039 1.304261 8.879972 5.967139 17 C 5.996593 8.003011 2.304939 7.760200 7.317168 18 C 5.204212 7.318202 1.376163 6.856125 6.508032 19 C 8.145056 10.280222 6.471424 1.163311 8.995277 20 C 5.569673 7.799122 2.454849 5.389529 6.791246 21 C 6.456059 8.713230 3.724040 4.831817 7.641199 22 C 7.167935 9.421932 4.867488 3.509391 8.242047 23 C 7.099113 9.301187 5.075178 2.592319 8.071391 24 C 6.300908 8.447901 4.239132 3.509078 7.267344 25 C 5.485797 7.658091 2.858659 4.832100 6.587028 26 C 3.960426 4.231635 4.393578 11.251719 4.544287 27 C 4.290274 4.258626 5.156191 11.400721 4.596303 28 C 5.355129 4.783760 6.511114 12.709632 5.407695 29 C 6.055697 5.258218 7.185218 13.808019 6.100266 30 C 5.827020 5.231957 6.662323 13.693768 6.060344 31 C 4.849271 4.738587 5.330667 12.481478 5.332862 32 H 2.100705 2.150653 6.330280 9.535065 1.081676 33 H 3.230939 2.150339 6.101039 12.174894 3.146778 34 H 3.242167 4.988289 1.870985 8.082983 4.355571 35 H 5.083925 6.085140 3.317543 10.924538 6.118807 36 H 6.861321 8.895997 3.348932 7.722106 8.171417 37 H 6.818631 9.037627 4.065272 5.637949 8.034011 38 H 7.988157 10.228376 5.827791 3.490551 9.033482 39 H 6.573364 8.596495 4.881568 3.490389 7.411526 40 H 5.105054 7.154996 2.512298 5.648019 6.173585 41 H 4.076121 4.328106 4.901435 10.585009 4.390380 42 H 6.993126 5.964299 8.261517 14.805825 6.908215 43 H 6.631957 5.922631 7.425031 14.612561 6.844590 44 H 3.262253 3.967925 4.052067 10.889467 4.125044 45 H 2.526389 4.200897 2.743174 9.132104 3.762049 46 H 5.591567 6.850940 2.960648 9.582456 6.575328 47 H 6.617904 7.836541 3.473437 10.542776 7.685102 48 H 6.031485 6.811018 4.158563 11.272808 6.882523 11 12 13 14 15 11 C 0.000000 12 C 2.515691 0.000000 13 C 3.323375 1.554127 0.000000 14 C 4.740956 2.544491 1.562568 0.000000 15 C 5.810119 3.913573 2.553541 1.533056 0.000000 16 C 5.413618 2.953676 2.506003 1.501923 2.480528 17 C 7.165469 4.735738 4.782583 3.914774 4.689975 18 C 6.618167 4.331994 4.226638 3.661985 4.345110 19 C 10.273849 8.881055 8.849695 8.889098 9.229681 20 C 7.317523 5.298424 5.225045 4.916047 5.464184 21 C 8.291924 6.322232 6.461447 6.129302 6.763932 22 C 9.161872 7.397705 7.521942 7.323606 7.872601 23 C 9.163218 7.595774 7.554170 7.514640 7.904239 24 C 8.291302 6.770485 6.531951 6.569764 6.832776 25 C 7.326215 5.580842 5.283498 5.209992 5.524868 26 C 3.186935 2.503060 1.520202 2.534355 3.000922 27 C 3.556326 3.558980 2.529294 3.631271 3.687569 28 C 4.185389 4.691933 3.804161 4.783603 4.696790 29 C 4.495863 5.049357 4.347024 5.135240 5.137162 30 C 4.203229 4.367234 3.844382 4.425239 4.665207 31 C 3.553928 3.092538 2.557124 3.118364 3.624349 32 H 3.131353 4.454191 5.158671 6.595774 7.553631 33 H 1.080674 2.847758 3.524481 4.800608 5.819636 34 H 4.361279 2.662848 1.921277 2.472181 3.049796 35 H 4.862938 2.744173 2.169664 1.093114 2.158420 36 H 8.085213 5.689888 5.841715 4.953361 5.695298 37 H 8.532518 6.467742 6.752982 6.298530 7.052029 38 H 9.993532 8.252396 8.481858 8.257486 8.858256 39 H 8.546975 7.239863 6.879404 7.045478 7.166748 40 H 6.792511 5.115688 4.578087 4.582732 4.737815 41 H 3.860958 3.802557 2.722807 3.874723 3.837976 42 H 5.320167 6.094528 5.431325 6.188964 6.108396 43 H 4.867529 5.050011 4.694516 5.099096 5.378506 44 H 2.728563 1.090544 2.193608 2.811586 4.226166 45 H 3.310050 1.091146 2.181449 2.752101 4.187436 46 H 5.985728 4.210244 2.771682 2.166281 1.092413 47 H 6.772324 4.711329 3.507583 2.172506 1.092968 48 H 5.768947 4.233910 2.816521 2.172238 1.093104 16 17 18 19 20 16 C 0.000000 17 C 2.431958 0.000000 18 C 2.227453 1.371523 0.000000 19 C 7.726583 6.610082 5.692822 0.000000 20 C 3.590443 2.535538 1.466705 4.226218 0.000000 21 C 4.716654 3.032334 2.500592 3.716880 1.403145 22 C 5.971707 4.410206 3.771638 2.451298 2.424070 23 C 6.314580 5.205506 4.263822 1.429009 2.797209 24 C 5.532374 4.942462 3.759924 2.451297 2.424624 25 C 4.148799 3.760015 2.481840 3.717301 1.402903 26 C 3.850600 6.218357 5.715542 10.201071 6.704539 27 C 4.868540 7.214631 6.515503 10.417925 7.307633 28 C 6.128773 8.515811 7.874766 11.749966 8.692204 29 C 6.576993 8.977737 8.523765 12.808194 9.494294 30 C 5.864771 8.202978 7.933802 12.640604 9.044333 31 C 4.514168 6.831497 6.574712 11.405495 7.712691 32 H 6.757567 7.926531 7.027535 8.789444 7.099164 33 H 5.677302 7.568114 7.156073 11.187161 8.006277 34 H 2.412647 4.131871 3.108017 7.020025 3.705674 35 H 2.121234 4.273053 4.332393 9.780983 5.694076 36 H 3.491457 1.081057 2.215484 6.611440 2.942164 37 H 4.823882 2.747316 2.727700 4.584541 2.163121 38 H 6.862129 5.077855 4.648144 2.673025 3.408987 39 H 6.175552 5.881896 4.631184 2.673424 3.409665 40 H 3.767453 4.026379 2.681411 4.593441 2.152971 41 H 4.888867 7.110223 6.235661 9.645651 6.838743 42 H 7.644722 10.049157 9.603672 13.823275 10.566867 43 H 6.510114 8.766998 8.639133 13.541086 9.825644 44 H 3.360981 5.084701 4.954644 9.798175 6.063522 45 H 2.558926 3.875654 3.486263 8.042653 4.414584 46 H 2.755991 4.796101 4.169024 8.520367 5.051275 47 H 2.701784 4.529064 4.419889 9.434243 5.596624 48 H 3.434870 5.725237 5.396920 10.191277 6.503488 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411225 1.402999 0.000000 24 C 2.793378 2.431198 1.402133 0.000000 25 C 2.418627 2.792958 2.410920 1.386614 0.000000 26 C 7.967301 8.998782 8.948266 7.848442 6.648748 27 C 8.626123 9.519571 9.267496 8.056189 6.988041 28 C 10.012418 10.903875 10.626364 9.394269 8.353216 29 C 10.779485 11.772039 11.621232 10.442955 9.318565 30 C 10.266804 11.362696 11.375915 10.290368 9.072897 31 C 8.911313 10.033854 10.109921 9.075766 7.823367 32 H 7.857918 8.288161 8.010638 7.260966 6.775171 33 H 9.010719 9.967195 10.025276 9.133947 8.086448 34 H 5.028996 5.919636 5.767094 4.660266 3.469894 35 H 6.797459 8.063614 8.383484 7.524544 6.151466 36 H 2.940554 4.261758 5.278613 5.289728 4.289851 37 H 1.085460 2.135605 3.391026 3.878603 3.406458 38 H 2.149550 1.085114 2.159697 3.413122 3.878031 39 H 3.878589 3.413390 2.159017 1.085230 2.150541 40 H 3.400130 3.877630 3.395941 2.144968 1.084711 41 H 8.173333 8.950476 8.566678 7.304267 6.339799 42 H 11.858023 12.838117 12.657796 11.459700 10.358862 43 H 11.002711 12.151466 12.247498 11.207027 9.956009 44 H 7.008873 8.163543 8.483761 7.725454 6.497329 45 H 5.333190 6.430290 6.738176 6.040524 4.860254 46 H 6.415592 7.395042 7.257758 6.091575 4.863853 47 H 6.810535 7.960426 8.093219 7.111365 5.799145 48 H 7.818431 8.911293 8.890559 7.766466 6.489935 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.409019 1.387494 0.000000 29 C 2.827369 2.431644 1.387706 0.000000 30 C 2.445043 2.789204 2.385250 1.391930 0.000000 31 C 1.396730 2.382841 2.726744 2.397789 1.386472 32 H 5.511013 5.417403 6.194415 6.979958 7.053322 33 H 3.026975 3.504188 3.872229 3.857308 3.417705 34 H 3.192576 3.612289 4.998898 5.878794 5.632045 35 H 2.761380 4.047621 5.008591 5.061878 4.101457 36 H 7.273093 8.290503 9.587428 10.020027 9.201083 37 H 8.271663 9.072574 10.445956 11.098931 10.461254 38 H 9.974403 10.538655 11.923953 12.763375 12.309703 39 H 8.074243 8.095550 9.377689 10.518861 10.509140 40 H 5.839566 6.066239 7.409252 8.421220 8.264466 41 H 2.147163 1.082963 2.149480 3.407627 3.872079 42 H 3.911805 3.408566 2.150162 1.084635 2.165372 43 H 3.413245 3.873602 3.383432 2.165482 1.084919 44 H 2.739293 3.977292 4.907645 4.960252 4.030907 45 H 3.453229 4.465359 5.684321 6.109038 5.414012 46 H 3.328555 3.683659 4.783928 5.489089 5.255768 47 H 4.009157 4.748674 5.679148 6.002108 5.433287 48 H 2.665319 3.208032 3.966756 4.282844 3.884936 31 32 33 34 35 31 C 0.000000 32 H 6.368102 0.000000 33 H 2.966628 4.162879 0.000000 34 H 4.428302 4.983930 4.932571 0.000000 35 H 2.821650 7.099815 4.714169 3.478164 0.000000 36 H 7.831116 8.732417 8.493909 5.171843 5.220108 37 H 9.081847 8.319113 9.186148 5.557848 6.814572 38 H 10.966052 9.036779 10.803796 6.941919 8.936151 39 H 9.373426 7.313417 9.413942 4.960659 8.060917 40 H 7.073295 6.428818 7.510535 2.702181 5.604766 41 H 3.371281 5.061977 4.088213 3.176136 4.531030 42 H 3.392096 7.737803 4.619674 6.934190 6.071053 43 H 2.137715 7.857845 3.942892 6.552754 4.572296 44 H 2.797361 5.163172 2.685832 3.641694 2.564848 45 H 4.096444 4.612857 3.793873 2.552207 3.053903 46 H 4.258569 7.310374 6.154964 2.616282 3.063767 47 H 4.433306 8.530169 6.745234 3.862599 2.518269 48 H 3.079027 7.768076 5.620201 3.718809 2.482385 36 37 38 39 40 36 H 0.000000 37 H 2.326278 0.000000 38 H 4.727540 2.462718 0.000000 39 H 6.303335 4.963780 4.307648 0.000000 40 H 4.756494 4.302161 4.962720 2.477768 0.000000 41 H 8.185532 8.731117 9.990594 7.241793 5.376047 42 H 11.088057 12.183433 13.833941 11.493363 9.441877 43 H 9.716725 11.113943 13.067753 11.477581 9.187692 44 H 5.971654 7.011762 8.964497 8.251734 6.074081 45 H 4.775352 5.427323 7.242382 6.625259 4.573769 46 H 5.811800 6.861145 8.426049 6.311506 3.970067 47 H 5.428299 7.010505 8.900304 7.517295 5.118434 48 H 6.729931 8.111281 9.908120 8.020675 5.636741 41 42 43 44 45 41 H 0.000000 42 H 4.293601 0.000000 43 H 4.956548 2.523354 0.000000 44 H 4.465173 5.956851 4.509911 0.000000 45 H 4.539838 7.164714 6.067849 1.773384 0.000000 46 H 3.522376 6.452892 6.090823 4.758649 4.399787 47 H 4.916772 6.925265 6.014124 4.912168 4.843805 48 H 3.564090 5.187565 4.584850 4.420603 4.745405 46 47 48 46 H 0.000000 47 H 1.776111 0.000000 48 H 1.774204 1.773369 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326047 0.0737881 0.0661815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8985534680 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8441501613 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= -0.000038 0.000516 -0.000932 Rot= 1.000000 -0.000027 -0.000010 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 584. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2399 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 373. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2199 1152. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368838 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 -0.000055738 -0.000105021 -0.000027500 2 9 0.000011710 0.000002086 -0.000003068 3 9 -0.000008279 0.000003034 0.000014821 4 8 -0.000013391 -0.000024907 0.000039354 5 7 0.000098570 0.000019634 -0.000003191 6 7 -0.000023681 -0.000050011 0.000033504 7 7 -0.000003174 0.000042891 -0.000067282 8 7 0.000024325 -0.000092449 0.000007146 9 7 0.000035193 -0.000036518 0.000077169 10 6 -0.000089856 -0.000026109 0.000008803 11 6 0.000050661 0.000064271 -0.000017407 12 6 -0.000018125 0.000028538 0.000053312 13 6 0.000090681 -0.000025159 -0.000007706 14 6 -0.000159952 -0.000051408 -0.000011508 15 6 0.000034333 0.000002425 -0.000016320 16 6 0.000064251 0.000149087 0.000029058 17 6 0.000021293 0.000109368 0.000032735 18 6 -0.000044455 -0.000037944 -0.000052207 19 6 -0.000046647 0.000064156 -0.000139316 20 6 -0.000031277 0.000002054 0.000003971 21 6 -0.000026877 0.000012791 0.000049027 22 6 -0.000027237 0.000005537 0.000055710 23 6 -0.000001217 -0.000013136 0.000037413 24 6 0.000057146 -0.000020852 -0.000034109 25 6 0.000066087 -0.000022596 -0.000018771 26 6 -0.000028657 0.000042592 0.000021003 27 6 -0.000009851 0.000023190 -0.000014652 28 6 0.000079869 -0.000024487 -0.000022281 29 6 -0.000071916 0.000018524 0.000039303 30 6 -0.000000159 0.000018231 -0.000035294 31 6 0.000033362 -0.000031983 0.000009168 32 1 -0.000012293 -0.000003699 0.000000423 33 1 -0.000012989 -0.000010579 0.000020352 34 1 0.000017357 0.000025093 -0.000038996 35 1 0.000002429 -0.000060098 0.000017163 36 1 0.000001059 0.000005024 0.000002322 37 1 0.000009058 -0.000012374 -0.000000726 38 1 -0.000016267 0.000005963 -0.000005171 39 1 -0.000000561 0.000001843 -0.000011097 40 1 0.000001606 -0.000002366 0.000009931 41 1 0.000007625 -0.000010086 -0.000003417 42 1 0.000004026 0.000003578 -0.000010301 43 1 0.000009430 -0.000001825 -0.000001430 44 1 0.000005887 -0.000030483 0.000012939 45 1 -0.000027214 0.000029971 -0.000023491 46 1 -0.000005202 -0.000015095 -0.000009069 47 1 0.000010488 0.000021567 -0.000001748 48 1 -0.000001433 0.000007738 0.000001428 ------------------------------------------------------------------- Cartesian Forces: Max 0.000159952 RMS 0.000040994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000120233 RMS 0.000024018 Search for a local minimum. Step number 9 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -3.02D-06 DEPred=-3.49D-06 R= 8.67D-01 TightC=F SS= 1.41D+00 RLast= 1.14D-02 DXNew= 1.0607D-01 3.4116D-02 Trust test= 8.67D-01 RLast= 1.14D-02 DXMaxT set to 6.31D-02 ITU= 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00221 0.00332 0.00344 0.00795 0.00954 Eigenvalues --- 0.01132 0.01206 0.01325 0.01609 0.01670 Eigenvalues --- 0.01726 0.01802 0.01883 0.02048 0.02067 Eigenvalues --- 0.02121 0.02127 0.02135 0.02169 0.02170 Eigenvalues --- 0.02180 0.02195 0.02199 0.02201 0.02204 Eigenvalues --- 0.02217 0.02226 0.02232 0.02243 0.02246 Eigenvalues --- 0.02275 0.02369 0.02464 0.02509 0.02540 Eigenvalues --- 0.02948 0.03709 0.04551 0.04602 0.05055 Eigenvalues --- 0.05427 0.05578 0.05613 0.05635 0.05925 Eigenvalues --- 0.06822 0.08239 0.08507 0.09413 0.12623 Eigenvalues --- 0.15688 0.15971 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.16015 0.16047 0.16076 0.16369 0.17535 Eigenvalues --- 0.18881 0.19613 0.21338 0.22021 0.22236 Eigenvalues --- 0.22491 0.22969 0.23242 0.23473 0.23674 Eigenvalues --- 0.23912 0.24333 0.24640 0.24965 0.24997 Eigenvalues --- 0.25000 0.25060 0.25402 0.25739 0.25967 Eigenvalues --- 0.26420 0.28025 0.29168 0.30079 0.30470 Eigenvalues --- 0.30789 0.33122 0.33715 0.34439 0.34488 Eigenvalues --- 0.34543 0.34587 0.34766 0.34938 0.35289 Eigenvalues --- 0.35360 0.35368 0.35392 0.35429 0.35440 Eigenvalues --- 0.35646 0.35882 0.35903 0.36045 0.36378 Eigenvalues --- 0.39406 0.41082 0.41528 0.41859 0.42329 Eigenvalues --- 0.42967 0.43432 0.44583 0.45370 0.46239 Eigenvalues --- 0.46559 0.46703 0.46854 0.46963 0.47559 Eigenvalues --- 0.47769 0.47887 0.48291 0.49684 0.52342 Eigenvalues --- 0.52751 0.54024 0.54281 0.56114 0.59541 Eigenvalues --- 0.63971 0.64812 1.26247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.47327896D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.88590 0.10186 0.28377 -0.13078 -0.10266 RFO-DIIS coefs: 0.00130 -0.00660 -0.02825 -0.00453 Iteration 1 RMS(Cart)= 0.00239664 RMS(Int)= 0.00000139 Iteration 2 RMS(Cart)= 0.00000246 RMS(Int)= 0.00000048 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27912 0.00002 -0.00031 0.00025 -0.00007 3.27906 R2 3.24083 -0.00001 0.00007 -0.00009 -0.00002 3.24082 R3 2.56181 -0.00001 0.00004 -0.00001 0.00003 2.56184 R4 2.54436 -0.00002 0.00005 -0.00009 -0.00004 2.54432 R5 2.65524 0.00000 -0.00005 0.00004 -0.00002 2.65523 R6 1.84993 -0.00005 0.00016 -0.00021 -0.00005 1.84988 R7 2.54961 -0.00006 -0.00004 -0.00008 -0.00013 2.54948 R8 2.54108 0.00004 -0.00005 0.00014 0.00009 2.54117 R9 2.72571 0.00004 -0.00012 0.00017 0.00004 2.72576 R10 2.49750 -0.00002 0.00005 -0.00004 0.00001 2.49751 R11 2.56642 0.00005 -0.00008 0.00013 0.00005 2.56647 R12 2.49838 -0.00005 0.00001 -0.00008 -0.00007 2.49831 R13 2.46470 0.00005 0.00007 0.00002 0.00009 2.46479 R14 2.60057 0.00000 -0.00003 -0.00000 -0.00003 2.60055 R15 2.19834 0.00009 -0.00005 0.00009 0.00004 2.19838 R16 2.04407 -0.00001 0.00001 -0.00002 -0.00002 2.04405 R17 2.04218 -0.00001 0.00003 -0.00005 -0.00002 2.04216 R18 2.93687 0.00005 -0.00027 0.00039 0.00012 2.93700 R19 2.06083 -0.00003 0.00008 -0.00014 -0.00005 2.06077 R20 2.06197 -0.00003 0.00009 -0.00013 -0.00004 2.06193 R21 2.95283 0.00012 -0.00020 0.00052 0.00033 2.95315 R22 2.87277 0.00002 -0.00008 0.00021 0.00013 2.87290 R23 2.89706 -0.00000 0.00000 0.00001 0.00001 2.89707 R24 2.83822 0.00001 -0.00002 0.00000 -0.00002 2.83820 R25 2.06569 -0.00004 0.00007 -0.00016 -0.00009 2.06559 R26 2.06436 0.00000 -0.00000 0.00000 0.00000 2.06436 R27 2.06541 -0.00002 0.00005 -0.00011 -0.00006 2.06535 R28 2.06567 -0.00000 -0.00002 0.00003 0.00001 2.06568 R29 2.59180 0.00001 -0.00001 0.00003 0.00003 2.59183 R30 2.04290 0.00000 -0.00001 0.00002 0.00001 2.04291 R31 2.77167 0.00003 -0.00002 0.00006 0.00005 2.77172 R32 2.70044 -0.00006 0.00011 -0.00021 -0.00010 2.70034 R33 2.65156 0.00005 -0.00011 0.00020 0.00009 2.65165 R34 2.65110 0.00008 -0.00015 0.00028 0.00014 2.65124 R35 2.61887 -0.00000 0.00003 -0.00007 -0.00004 2.61884 R36 2.05122 -0.00001 0.00002 -0.00005 -0.00002 2.05120 R37 2.65128 0.00006 -0.00013 0.00025 0.00012 2.65141 R38 2.05057 -0.00000 -0.00000 0.00001 0.00001 2.05057 R39 2.64965 0.00003 -0.00008 0.00014 0.00006 2.64971 R40 2.62032 -0.00001 0.00005 -0.00009 -0.00004 2.62028 R41 2.05079 0.00000 -0.00002 0.00004 0.00002 2.05081 R42 2.04981 -0.00001 0.00000 -0.00001 -0.00001 2.04980 R43 2.63565 0.00003 -0.00007 0.00010 0.00003 2.63568 R44 2.63944 -0.00003 0.00003 -0.00005 -0.00002 2.63942 R45 2.62198 0.00001 -0.00002 0.00005 0.00004 2.62202 R46 2.04650 0.00001 -0.00001 0.00003 0.00002 2.04652 R47 2.62238 0.00004 -0.00008 0.00014 0.00006 2.62244 R48 2.63037 -0.00003 0.00006 -0.00011 -0.00004 2.63032 R49 2.04966 0.00001 -0.00003 0.00005 0.00002 2.04968 R50 2.62005 0.00001 -0.00003 0.00003 -0.00000 2.62005 R51 2.05020 -0.00001 0.00001 -0.00002 -0.00001 2.05019 A1 1.56445 -0.00000 0.00005 -0.00004 0.00001 1.56446 A2 1.85021 0.00001 -0.00004 0.00020 0.00017 1.85037 A3 1.91549 0.00005 0.00000 0.00013 0.00013 1.91561 A4 2.11251 -0.00005 0.00044 -0.00036 0.00007 2.11259 A5 2.25109 0.00001 -0.00035 0.00021 -0.00014 2.25096 A6 1.78656 -0.00006 0.00002 -0.00020 -0.00018 1.78638 A7 1.78462 -0.00005 0.00004 -0.00017 -0.00013 1.78448 A8 1.96135 -0.00002 0.00012 -0.00024 -0.00012 1.96123 A9 2.01050 0.00007 -0.00005 0.00024 0.00019 2.01070 A10 2.12155 -0.00004 0.00002 -0.00017 -0.00015 2.12140 A11 2.15111 -0.00003 0.00003 -0.00007 -0.00005 2.15106 A12 1.92756 0.00000 -0.00001 0.00001 -0.00000 1.92755 A13 2.14405 -0.00002 0.00012 -0.00019 -0.00007 2.14398 A14 2.21154 0.00002 -0.00010 0.00018 0.00008 2.21162 A15 1.94261 -0.00004 0.00012 -0.00014 -0.00002 1.94259 A16 1.90273 0.00002 -0.00045 0.00040 -0.00004 1.90268 A17 1.86608 0.00002 0.00020 0.00008 0.00028 1.86636 A18 1.93497 0.00000 -0.00012 0.00004 -0.00008 1.93488 A19 1.91761 0.00002 0.00002 0.00003 0.00005 1.91766 A20 1.89805 -0.00002 0.00024 -0.00041 -0.00017 1.89788 A21 1.91656 0.00001 0.00001 0.00003 0.00003 1.91659 A22 1.93047 -0.00001 0.00021 -0.00023 -0.00002 1.93044 A23 1.87344 0.00000 0.00000 0.00004 0.00004 1.87348 A24 1.91032 0.00002 -0.00005 0.00014 0.00010 1.91041 A25 1.90255 -0.00004 0.00002 -0.00017 -0.00016 1.90239 A26 1.93006 0.00002 -0.00019 0.00020 0.00001 1.93007 A27 1.93994 -0.00003 0.00009 -0.00019 -0.00010 1.93984 A28 1.91472 -0.00002 0.00033 -0.00060 -0.00027 1.91446 A29 1.88966 0.00003 -0.00030 0.00058 0.00028 1.88994 A30 1.91339 0.00005 -0.00034 0.00059 0.00025 1.91364 A31 1.90950 -0.00002 0.00006 -0.00017 -0.00011 1.90939 A32 1.89596 -0.00002 0.00016 -0.00021 -0.00005 1.89590 A33 1.92099 0.00003 -0.00013 0.00028 0.00015 1.92115 A34 1.92902 -0.00002 0.00011 -0.00025 -0.00013 1.92888 A35 1.92850 -0.00002 0.00005 -0.00008 -0.00003 1.92847 A36 1.89762 -0.00000 -0.00004 0.00004 0.00001 1.89763 A37 1.89446 -0.00000 -0.00005 0.00007 0.00002 1.89448 A38 1.89245 0.00001 0.00006 -0.00007 -0.00001 1.89244 A39 1.98198 0.00000 -0.00005 0.00011 0.00006 1.98204 A40 2.15597 -0.00005 0.00040 -0.00021 0.00018 2.15615 A41 2.14524 0.00005 -0.00035 0.00010 -0.00025 2.14499 A42 1.92649 0.00001 0.00002 -0.00006 -0.00005 1.92644 A43 2.10822 -0.00000 -0.00007 0.00003 -0.00004 2.10818 A44 2.24820 -0.00000 0.00004 0.00001 0.00005 2.24825 A45 1.99039 0.00002 -0.00014 0.00024 0.00010 1.99049 A46 2.08379 -0.00000 0.00010 -0.00017 -0.00007 2.08372 A47 2.20894 -0.00001 0.00003 -0.00006 -0.00003 2.20891 A48 2.11554 -0.00001 -0.00001 0.00001 -0.00000 2.11554 A49 2.08950 -0.00000 0.00008 -0.00014 -0.00006 2.08944 A50 2.07814 0.00001 -0.00007 0.00014 0.00006 2.07820 A51 2.10696 -0.00001 0.00005 -0.00009 -0.00004 2.10693 A52 2.09781 0.00001 -0.00009 0.00014 0.00006 2.09787 A53 2.07825 -0.00000 0.00003 -0.00005 -0.00002 2.07823 A54 2.08867 -0.00002 0.00007 -0.00013 -0.00006 2.08861 A55 2.10160 -0.00001 0.00006 -0.00012 -0.00006 2.10154 A56 2.09288 0.00003 -0.00013 0.00025 0.00012 2.09300 A57 2.09252 -0.00000 0.00008 -0.00012 -0.00004 2.09248 A58 2.09358 -0.00004 0.00009 -0.00018 -0.00009 2.09348 A59 2.09708 0.00004 -0.00016 0.00029 0.00013 2.09722 A60 2.08836 -0.00003 0.00012 -0.00021 -0.00009 2.08827 A61 2.09288 0.00003 -0.00014 0.00025 0.00011 2.09299 A62 2.10193 0.00000 0.00002 -0.00003 -0.00001 2.10192 A63 2.10711 0.00001 -0.00001 0.00001 -0.00000 2.10710 A64 2.08260 -0.00000 -0.00002 0.00003 0.00002 2.08262 A65 2.09344 -0.00001 0.00003 -0.00004 -0.00001 2.09343 A66 2.10006 0.00001 -0.00004 0.00009 0.00004 2.10010 A67 2.13672 0.00000 -0.00002 0.00004 0.00002 2.13674 A68 2.04579 -0.00002 0.00006 -0.00012 -0.00006 2.04572 A69 2.09374 0.00001 -0.00007 0.00011 0.00005 2.09378 A70 2.08745 -0.00000 -0.00001 -0.00002 -0.00003 2.08742 A71 2.10198 -0.00001 0.00008 -0.00010 -0.00002 2.10197 A72 2.07044 0.00000 -0.00003 0.00004 0.00001 2.07046 A73 2.07688 0.00002 -0.00007 0.00012 0.00005 2.07694 A74 2.13586 -0.00003 0.00009 -0.00016 -0.00007 2.13579 A75 2.06318 0.00002 -0.00007 0.00012 0.00005 2.06322 A76 2.10050 -0.00001 0.00005 -0.00009 -0.00004 2.10046 A77 2.11951 -0.00001 0.00002 -0.00003 -0.00001 2.11950 A78 2.08239 -0.00001 0.00003 -0.00007 -0.00004 2.08235 A79 2.11930 -0.00000 0.00001 -0.00000 0.00001 2.11931 A80 2.08149 0.00001 -0.00004 0.00008 0.00003 2.08153 A81 2.08329 -0.00001 0.00002 -0.00004 -0.00002 2.08327 A82 2.05443 -0.00001 0.00004 -0.00009 -0.00005 2.05437 A83 2.14542 0.00002 -0.00006 0.00013 0.00007 2.14549 A84 3.14233 -0.00007 0.00048 -0.00109 -0.00061 3.14172 A85 3.14175 0.00002 0.00024 0.00052 0.00075 3.14250 D1 -0.00058 0.00007 0.00094 0.00070 0.00164 0.00106 D2 3.13931 0.00004 0.00017 0.00107 0.00124 3.14055 D3 0.00884 -0.00007 -0.00092 -0.00076 -0.00167 0.00717 D4 -3.10939 -0.00002 -0.00038 -0.00014 -0.00052 -3.10991 D5 1.28323 0.00002 0.00157 -0.00041 0.00116 1.28440 D6 -0.82698 -0.00000 0.00150 -0.00046 0.00104 -0.82594 D7 -2.93402 -0.00002 0.00160 -0.00058 0.00102 -2.93301 D8 0.00856 -0.00000 -0.00022 0.00011 -0.00011 0.00845 D9 3.06137 -0.00000 0.00072 -0.00012 0.00061 3.06198 D10 -0.01018 0.00001 0.00026 -0.00005 0.00021 -0.00997 D11 3.13960 0.00000 -0.00024 0.00021 -0.00002 3.13958 D12 -3.05390 0.00001 -0.00084 0.00025 -0.00059 -3.05449 D13 0.09588 0.00001 -0.00134 0.00051 -0.00083 0.09505 D14 -1.55694 -0.00000 0.00083 0.00071 0.00154 -1.55539 D15 2.58646 0.00001 0.00121 0.00048 0.00169 2.58815 D16 0.53741 0.00001 0.00105 0.00071 0.00176 0.53917 D17 1.47711 0.00000 0.00202 0.00041 0.00243 1.47954 D18 -0.66268 0.00001 0.00240 0.00018 0.00258 -0.66010 D19 -2.71173 0.00002 0.00224 0.00041 0.00265 -2.70909 D20 -0.00449 -0.00000 0.00012 -0.00015 -0.00003 -0.00452 D21 3.12912 0.00000 0.00009 0.00005 0.00014 3.12926 D22 -0.00132 0.00001 0.00003 0.00012 0.00015 -0.00116 D23 -3.13477 -0.00000 0.00006 -0.00008 -0.00002 -3.13479 D24 0.00680 -0.00001 -0.00017 -0.00004 -0.00021 0.00659 D25 3.13982 -0.00000 0.00035 -0.00032 0.00003 3.13985 D26 -0.00794 -0.00005 -0.00069 -0.00043 -0.00112 -0.00906 D27 3.13535 -0.00002 0.00007 -0.00080 -0.00072 3.13462 D28 0.01515 -0.00001 -0.00004 -0.00017 -0.00021 0.01494 D29 -3.13833 0.00001 0.00013 0.00008 0.00021 -3.13812 D30 0.94283 0.00000 0.00125 -0.00026 0.00099 0.94382 D31 3.06515 0.00000 0.00148 -0.00044 0.00104 3.06619 D32 -1.10502 0.00001 0.00123 -0.00021 0.00102 -1.10400 D33 3.06394 0.00000 0.00068 0.00018 0.00086 3.06481 D34 -1.09692 0.00000 0.00091 0.00000 0.00092 -1.09601 D35 1.01610 0.00001 0.00066 0.00023 0.00089 1.01699 D36 -1.12074 -0.00001 0.00091 -0.00029 0.00063 -1.12012 D37 1.00158 -0.00001 0.00115 -0.00047 0.00068 1.00226 D38 3.11460 0.00000 0.00090 -0.00024 0.00065 3.11525 D39 -1.04087 -0.00002 0.00035 -0.00002 0.00033 -1.04055 D40 1.07814 0.00002 0.00020 0.00020 0.00040 1.07854 D41 -3.13862 0.00000 0.00040 -0.00006 0.00034 -3.13827 D42 3.12839 -0.00003 0.00024 0.00000 0.00024 3.12863 D43 -1.03578 0.00000 0.00009 0.00022 0.00031 -1.03547 D44 1.03065 -0.00002 0.00030 -0.00004 0.00026 1.03091 D45 1.03213 -0.00000 0.00036 0.00000 0.00037 1.03249 D46 -3.13204 0.00003 0.00022 0.00022 0.00044 -3.13161 D47 -1.06562 0.00001 0.00042 -0.00004 0.00038 -1.06523 D48 -0.03433 0.00001 0.00043 0.00009 0.00053 -0.03380 D49 -3.13704 0.00001 0.00051 -0.00006 0.00044 -3.13660 D50 2.04064 0.00000 0.00045 0.00005 0.00050 2.04114 D51 -1.06207 0.00000 0.00053 -0.00011 0.00042 -1.06165 D52 -2.14163 0.00001 0.00029 0.00023 0.00053 -2.14110 D53 1.03885 0.00001 0.00036 0.00008 0.00044 1.03929 D54 1.00492 -0.00000 -0.00041 0.00064 0.00023 1.00516 D55 3.10127 0.00000 -0.00046 0.00072 0.00025 3.10153 D56 -1.08716 -0.00001 -0.00029 0.00042 0.00013 -1.08703 D57 -1.11487 0.00001 -0.00066 0.00112 0.00046 -1.11441 D58 0.98148 0.00001 -0.00071 0.00119 0.00048 0.98196 D59 3.07623 -0.00000 -0.00054 0.00090 0.00037 3.07659 D60 3.09088 0.00001 -0.00068 0.00113 0.00044 3.09132 D61 -1.09596 0.00001 -0.00074 0.00120 0.00046 -1.09550 D62 0.99879 -0.00000 -0.00057 0.00091 0.00035 0.99913 D63 2.34177 0.00001 -0.00177 -0.00015 -0.00192 2.33984 D64 -0.80168 -0.00002 -0.00262 0.00025 -0.00236 -0.80405 D65 -1.80653 0.00000 -0.00167 -0.00039 -0.00206 -1.80859 D66 1.33321 -0.00003 -0.00251 0.00001 -0.00250 1.33071 D67 0.27924 0.00000 -0.00169 -0.00038 -0.00208 0.27716 D68 -2.86421 -0.00003 -0.00254 0.00002 -0.00252 -2.86673 D69 -0.01527 0.00006 0.00074 0.00069 0.00143 -0.01383 D70 3.13922 0.00004 0.00056 0.00042 0.00098 3.14020 D71 3.10057 0.00001 0.00015 0.00001 0.00016 3.10073 D72 -0.02813 -0.00001 -0.00003 -0.00026 -0.00029 -0.02842 D73 2.85239 -0.00000 -0.00010 0.00044 0.00034 2.85273 D74 -0.28708 -0.00000 -0.00017 0.00056 0.00039 -0.28669 D75 -0.30272 0.00001 0.00009 0.00073 0.00082 -0.30190 D76 2.84100 0.00002 0.00002 0.00085 0.00087 2.84187 D77 3.13294 0.00000 -0.00002 -0.00001 -0.00003 3.13291 D78 -0.02853 0.00000 -0.00012 0.00019 0.00008 -0.02846 D79 -0.01076 -0.00000 0.00005 -0.00012 -0.00008 -0.01084 D80 3.11095 0.00000 -0.00005 0.00007 0.00003 3.11097 D81 -3.13634 -0.00000 0.00003 -0.00004 -0.00001 -3.13634 D82 -0.00363 -0.00000 0.00002 0.00002 0.00003 -0.00360 D83 0.00734 -0.00000 -0.00003 0.00008 0.00004 0.00738 D84 3.14004 -0.00000 -0.00005 0.00013 0.00008 3.14012 D85 0.00688 0.00000 -0.00004 0.00010 0.00006 0.00694 D86 3.13838 0.00000 -0.00006 0.00014 0.00008 3.13847 D87 -3.11505 -0.00000 0.00006 -0.00010 -0.00004 -3.11509 D88 0.01645 -0.00000 0.00004 -0.00006 -0.00002 0.01643 D89 3.13831 -0.00000 -0.00002 0.00003 0.00001 3.13832 D90 0.00052 -0.00000 0.00001 -0.00002 -0.00001 0.00050 D91 0.00675 -0.00000 0.00000 -0.00001 -0.00001 0.00675 D92 -3.13104 -0.00000 0.00003 -0.00006 -0.00003 -3.13107 D93 3.14151 0.00000 0.00003 -0.00008 -0.00005 3.14146 D94 0.00378 0.00000 0.00001 -0.00003 -0.00002 0.00376 D95 -0.00389 0.00000 0.00001 -0.00002 -0.00002 -0.00391 D96 3.14157 0.00000 -0.00002 0.00003 0.00001 3.14157 D97 -0.00010 0.00000 0.00001 -0.00000 0.00000 -0.00009 D98 -3.13274 0.00000 0.00002 -0.00006 -0.00003 -3.13278 D99 3.13761 -0.00000 0.00003 -0.00005 -0.00002 3.13759 D100 0.00496 -0.00000 0.00005 -0.00011 -0.00006 0.00490 D101 -3.10375 0.00000 -0.00020 0.00014 -0.00006 -3.10381 D102 0.03206 0.00001 -0.00015 0.00018 0.00003 0.03209 D103 0.00094 -0.00000 -0.00027 0.00029 0.00002 0.00096 D104 3.13675 0.00000 -0.00022 0.00033 0.00011 3.13686 D105 -0.02765 0.00000 0.00005 0.00021 0.00026 -0.02739 D106 3.10265 -0.00000 0.00029 -0.00026 0.00004 3.10269 D107 -3.13151 0.00001 0.00013 0.00006 0.00018 -3.13132 D108 -0.00121 -0.00000 0.00036 -0.00041 -0.00004 -0.00125 D109 3.13923 0.00000 0.00010 -0.00010 0.00000 3.13923 D110 0.00011 -0.00000 0.00003 -0.00004 -0.00001 0.00010 D111 0.00347 -0.00000 0.00005 -0.00013 -0.00009 0.00338 D112 -3.13565 -0.00000 -0.00002 -0.00007 -0.00010 -3.13575 D113 -3.14005 0.00000 0.00006 -0.00006 0.00001 -3.14004 D114 0.00103 -0.00000 -0.00000 0.00000 -0.00000 0.00103 D115 -0.00093 0.00000 0.00013 -0.00012 0.00001 -0.00092 D116 3.14015 -0.00000 0.00007 -0.00006 0.00001 3.14015 D117 0.00067 -0.00000 -0.00004 0.00001 -0.00003 0.00064 D118 3.14124 -0.00000 -0.00004 -0.00004 -0.00007 3.14116 D119 -3.14040 -0.00000 0.00002 -0.00005 -0.00003 -3.14043 D120 0.00017 -0.00000 0.00003 -0.00010 -0.00007 0.00010 D121 3.13088 -0.00000 0.00003 -0.00020 -0.00017 3.13070 D122 0.00040 0.00000 -0.00021 0.00026 0.00005 0.00045 D123 -0.00971 -0.00000 0.00002 -0.00015 -0.00013 -0.00984 D124 -3.14019 0.00000 -0.00022 0.00031 0.00009 -3.14010 Item Value Threshold Converged? Maximum Force 0.000120 0.000002 NO RMS Force 0.000024 0.000001 NO Maximum Displacement 0.010990 0.000006 NO RMS Displacement 0.002397 0.000004 NO Predicted change in Energy=-6.887997D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996309 7.982134 6.705607 2 9 0 -2.013730 10.798124 2.824298 3 9 0 2.462951 9.474360 0.053778 4 8 0 1.049115 8.394580 4.507654 5 7 0 1.083229 11.159772 5.096438 6 7 0 2.108009 10.875617 5.926635 7 7 0 2.701612 12.489724 4.456190 8 7 0 -0.529621 7.362052 6.476336 9 7 0 3.815784 4.265353 11.911792 10 6 0 3.050789 11.700031 5.504495 11 6 0 1.455072 12.114548 4.225557 12 6 0 -0.144606 10.404370 5.144759 13 6 0 -0.084230 9.167992 4.204950 14 6 0 -1.387801 8.322545 4.372531 15 6 0 -1.376943 7.100209 3.447296 16 6 0 -1.520209 7.874222 5.799843 17 6 0 -2.201912 7.294967 8.061279 18 6 0 -0.888369 7.035341 7.764104 19 6 0 3.016795 4.737690 11.210469 20 6 0 0.111853 6.450724 8.663589 21 6 0 -0.089074 6.418800 10.051957 22 6 0 0.858236 5.854687 10.891541 23 6 0 2.035006 5.316908 10.348776 24 6 0 2.251642 5.350659 8.963856 25 6 0 1.294751 5.914041 8.133435 26 6 0 0.062793 9.644652 2.768843 27 6 0 1.203240 9.322808 2.033247 28 6 0 1.350091 9.799310 0.738420 29 6 0 0.394058 10.598826 0.128021 30 6 0 -0.749153 10.926264 0.851388 31 6 0 -0.893807 10.448705 2.144954 32 1 0 4.023550 11.736339 5.976107 33 1 0 0.794738 12.501020 3.462387 34 1 0 0.849530 7.941980 5.352395 35 1 0 -2.242513 8.957468 4.125288 36 1 0 -2.740083 7.101708 8.978731 37 1 0 -0.984460 6.854281 10.484203 38 1 0 0.699037 5.835285 11.964742 39 1 0 3.163265 4.933569 8.548251 40 1 0 1.453689 5.935321 7.060648 41 1 0 1.971957 8.705210 2.480989 42 1 0 0.543225 10.954387 -0.885775 43 1 0 -1.529414 11.548093 0.425292 44 1 0 -0.974668 11.057769 4.874040 45 1 0 -0.277112 10.078953 6.177765 46 1 0 -0.498288 6.483797 3.650690 47 1 0 -2.273673 6.494819 3.601856 48 1 0 -1.347400 7.413001 2.400311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.894877 0.000000 3 F 8.733676 5.428519 0.000000 4 O 4.622398 4.241666 4.796027 0.000000 5 N 5.415666 3.858052 5.492966 2.827387 0.000000 6 N 5.918877 5.159384 6.048137 3.048001 1.349128 7 N 7.605560 5.268685 5.341406 4.416288 2.190401 8 N 2.553746 5.229393 7.393685 2.726578 4.350641 9 N 9.344702 12.619148 13.022151 8.917749 10.072186 10 C 7.199501 5.800538 5.916881 3.990789 2.080789 11 C 6.560661 3.965992 5.038865 3.752671 1.344729 12 C 4.054094 3.005530 5.795030 2.422835 1.442409 13 C 4.017430 2.878628 4.879983 1.405086 2.474853 14 C 2.854193 2.986186 5.899712 2.441722 3.831434 15 C 3.743892 3.803708 5.647773 2.947119 5.025153 16 C 1.735201 4.200789 7.172397 2.922661 4.250588 17 C 1.714968 6.303451 9.520020 4.940301 5.875300 18 C 2.541701 6.310836 8.753816 4.025648 5.292879 19 C 8.183986 11.504908 12.133201 7.884944 9.075417 20 C 3.979897 7.583885 9.423316 4.682823 5.986924 21 C 4.700435 8.667285 10.761639 5.994871 6.957605 22 C 6.074998 9.887678 11.538382 6.873246 7.859883 23 C 6.759456 10.151540 11.111010 6.675534 7.914038 24 C 6.290099 9.249997 9.820339 5.528948 7.075868 25 C 4.972816 7.936450 8.906257 4.399965 6.065128 26 C 5.255490 2.376030 3.627857 2.357748 2.958813 27 C 6.423750 3.626461 2.351199 2.647273 3.573790 28 C 7.602673 4.082133 1.346397 4.033730 4.573225 29 C 7.848968 3.620369 2.355899 4.946614 5.047255 30 C 6.927444 2.346902 3.614114 4.797027 4.629535 31 C 5.595001 1.355666 4.073106 3.684661 3.622919 32 H 7.994038 6.874802 6.528859 4.708606 3.122777 33 H 6.731333 3.345819 4.854094 4.245014 2.133612 34 H 4.077165 4.769391 5.746883 0.978912 3.236404 35 H 2.859638 2.265597 6.243859 3.361229 4.105341 36 H 2.451101 7.215825 10.599804 6.001672 6.793953 37 H 4.426893 8.676834 11.293504 6.498237 7.200042 38 H 6.776654 10.748794 12.578765 7.891812 8.698928 39 H 7.115437 9.693190 9.657396 5.724915 7.416682 40 H 4.911006 7.322329 7.914520 3.567830 5.593768 41 H 6.561547 4.514848 2.593072 2.248444 3.695306 42 H 8.887725 4.508556 2.599729 5.991461 6.010046 43 H 7.369545 2.559736 4.514130 5.767074 5.366219 44 H 4.111107 2.312684 6.128567 3.364894 2.072391 45 H 3.474090 3.844319 6.736223 2.717584 2.046452 46 H 4.221095 4.646817 5.536261 2.603831 5.143552 47 H 3.516757 4.380708 6.625869 3.933253 5.938379 48 H 4.645254 3.476035 4.926885 3.338814 5.216833 6 7 8 9 10 6 N 0.000000 7 N 2.262722 0.000000 8 N 4.427686 6.388652 0.000000 9 N 9.079328 11.156507 7.616842 0.000000 10 C 1.321625 1.358116 5.708053 9.844446 0.000000 11 C 2.203393 1.322048 5.620607 11.236593 2.086580 12 C 2.430572 3.594967 3.343206 9.958160 3.466798 13 C 3.268960 4.342573 2.935811 9.931838 4.234192 14 C 4.599360 5.839151 2.466782 10.018910 5.691206 15 C 5.704886 6.833692 3.156200 10.327078 6.707849 16 C 4.710459 6.397815 1.304311 8.879904 5.968087 17 C 5.996098 8.001670 2.305017 7.760005 7.316598 18 C 5.205987 7.319874 1.376149 6.856035 6.510156 19 C 8.149782 10.286577 6.471195 1.163331 9.001861 20 C 5.572722 7.802472 2.454808 5.389414 6.795031 21 C 6.458226 8.715311 3.724094 4.831588 7.643923 22 C 7.170911 9.425258 4.867478 3.509129 8.245945 23 C 7.103514 9.306784 5.075010 2.592288 8.077323 24 C 6.306386 8.455044 4.238972 3.509239 7.274637 25 C 5.490773 7.664267 2.858504 4.832160 6.593381 26 C 3.958514 4.231423 4.393941 11.252347 4.542740 27 C 4.288157 4.259710 5.156395 11.401268 4.595017 28 C 5.352612 4.784010 6.511315 12.710176 5.405606 29 C 6.052947 5.256743 7.185470 13.808634 6.097322 30 C 5.824437 5.229415 6.662720 13.694485 6.057200 31 C 4.847089 4.736519 5.331128 12.482197 5.330306 32 H 2.100616 2.150641 6.333718 9.544169 1.081666 33 H 3.230965 2.150336 6.103016 12.179712 3.146673 34 H 3.243416 4.991529 1.871261 8.083436 4.357938 35 H 5.084406 6.085285 3.317646 10.924676 6.119060 36 H 6.860152 8.893601 3.349015 7.721862 8.170012 37 H 6.819527 9.037825 4.065429 5.637632 8.035050 38 H 7.990550 10.230846 5.827797 3.490216 9.036635 39 H 6.579846 8.605438 4.881370 3.490802 7.420385 40 H 5.110836 7.162451 2.512071 5.648176 6.180956 41 H 4.074513 4.330862 4.901506 10.585465 4.390264 42 H 6.990256 5.962590 8.261751 14.806436 6.905027 43 H 6.629317 5.919155 7.425473 14.613321 6.841026 44 H 3.262520 3.967383 4.052621 10.891065 4.124836 45 H 2.527162 4.201004 2.744897 9.133938 3.762461 46 H 5.591136 6.852690 2.959154 9.580111 6.575837 47 H 6.617789 7.837234 3.472239 10.540733 7.685321 48 H 6.030301 6.811333 4.157564 11.270956 6.881762 11 12 13 14 15 11 C 0.000000 12 C 2.515673 0.000000 13 C 3.324465 1.554193 0.000000 14 C 4.741605 2.544772 1.562742 0.000000 15 C 5.811161 3.913760 2.553600 1.533063 0.000000 16 C 5.413966 2.953484 2.505905 1.501913 2.480746 17 C 7.163425 4.733602 4.781639 3.914787 4.691199 18 C 6.619015 4.331802 4.226395 3.661842 4.344853 19 C 10.278424 8.882486 8.849929 8.888703 9.227854 20 C 7.319785 5.298985 5.225079 4.915877 5.463338 21 C 8.292940 6.322059 6.461081 6.129177 6.763466 22 C 9.163919 7.398027 7.521751 7.323421 7.871731 23 C 9.167226 7.597024 7.554377 7.514317 7.902657 24 C 8.296758 6.772555 6.532650 6.569468 6.830812 25 C 7.330995 5.582739 5.284201 5.209738 5.523119 26 C 3.187608 2.503031 1.520271 2.534562 3.001220 27 C 3.558574 3.559210 2.529396 3.631291 3.687387 28 C 4.187060 4.692126 3.804297 4.783686 4.696793 29 C 4.495883 5.049320 4.347114 5.135401 5.137543 30 C 4.201862 4.367023 3.844479 4.425570 4.665999 31 C 3.552629 3.092265 2.557191 3.118764 3.625182 32 H 3.131221 4.454077 5.158223 6.596072 7.553404 33 H 1.080663 2.847576 3.526054 4.801197 5.821098 34 H 4.364260 2.663603 1.921365 2.471965 3.048797 35 H 4.863058 2.744824 2.169988 1.093064 2.158309 36 H 8.082113 5.687127 5.840554 4.953401 5.696923 37 H 8.531845 6.466696 6.752236 6.298493 7.052134 38 H 9.994783 8.252298 8.481439 8.257300 8.857574 39 H 8.553950 7.242612 6.880468 7.045140 7.164326 40 H 6.798572 5.118356 4.579341 4.582453 4.735584 41 H 3.864489 3.802980 2.722887 3.874575 3.837304 42 H 5.320071 6.094503 5.431426 6.189122 6.108783 43 H 4.865187 5.049670 4.694598 5.099502 5.379538 44 H 2.727810 1.090515 2.193585 2.811341 4.226074 45 H 3.309867 1.091125 2.181525 2.752720 4.187840 46 H 5.987608 4.210490 2.771923 2.166399 1.092414 47 H 6.773027 4.711483 3.507597 2.172393 1.092937 48 H 5.769741 4.234029 2.816437 2.172223 1.093109 16 17 18 19 20 16 C 0.000000 17 C 2.431944 0.000000 18 C 2.227390 1.371537 0.000000 19 C 7.726392 6.609990 5.692709 0.000000 20 C 3.590406 2.535553 1.466729 4.226083 0.000000 21 C 4.716660 3.032251 2.500653 3.716814 1.403195 22 C 5.971677 4.410135 3.771663 2.451280 2.424071 23 C 6.314445 5.205462 4.263762 1.428957 2.797126 24 C 5.532289 4.942583 3.759951 2.451216 2.424665 25 C 4.148730 3.760161 2.481880 3.717174 1.402975 26 C 3.850620 6.217700 5.715404 10.201248 6.704596 27 C 4.868555 7.214179 6.515371 10.417951 7.307628 28 C 6.128832 8.515441 7.874672 11.749967 8.692213 29 C 6.577039 8.977256 8.523661 12.808292 9.494330 30 C 5.864869 8.202400 7.933744 12.640861 9.044460 31 C 4.514261 6.830821 6.574643 11.405792 7.712834 32 H 6.758719 7.926545 7.030168 8.797340 7.103637 33 H 5.677142 7.565231 7.156205 11.191051 8.007803 34 H 2.412564 4.131341 3.107833 7.020082 3.705673 35 H 2.121150 4.272890 4.332350 9.780932 5.694118 36 H 3.491447 1.081062 2.215529 6.611420 2.942216 37 H 4.823955 2.747172 2.727812 4.584480 2.163191 38 H 6.862091 5.077715 4.648155 2.673134 3.408982 39 H 6.175446 5.882046 4.631206 2.673430 3.409718 40 H 3.767365 4.026577 2.681442 4.593325 2.153041 41 H 4.888819 7.109825 6.235481 9.645555 6.838657 42 H 7.644779 10.048727 9.603582 13.823350 10.566901 43 H 6.510239 8.766393 8.639099 13.541405 9.825806 44 H 3.360014 5.081664 4.953771 9.799261 6.063503 45 H 2.559092 3.873379 3.486213 8.044068 4.415276 46 H 2.756169 4.797253 4.168518 8.517920 5.050002 47 H 2.702149 4.531208 4.419903 9.432261 5.595875 48 H 3.435026 5.726315 5.396630 10.189327 6.502619 21 22 23 24 25 21 C 0.000000 22 C 1.385829 0.000000 23 C 2.411221 1.403064 0.000000 24 C 2.793536 2.431377 1.402167 0.000000 25 C 2.418777 2.793066 2.410868 1.386593 0.000000 26 C 7.966990 8.998599 8.948429 7.849052 6.649362 27 C 8.625720 9.519258 9.267530 8.056703 6.988588 28 C 10.012043 10.903570 10.626381 9.394737 8.353719 29 C 10.779171 11.771817 11.621326 10.443460 9.319072 30 C 10.266616 11.362626 11.376150 10.290980 9.073484 31 C 8.911141 10.033815 10.110193 9.076418 7.823993 32 H 7.861453 8.293041 8.017708 7.269333 6.782297 33 H 9.010936 9.968456 10.028564 9.138731 8.090550 34 H 5.028612 5.919376 5.767164 4.660849 3.470582 35 H 6.797612 8.063751 8.383475 7.524509 6.151416 36 H 2.940412 4.261667 5.278637 5.289963 4.290100 37 H 1.085447 2.135565 3.391022 3.878748 3.406606 38 H 2.149501 1.085117 2.159832 3.413321 3.878143 39 H 3.878757 3.413594 2.159121 1.085241 2.150522 40 H 3.400265 3.877733 3.395902 2.144938 1.084705 41 H 8.172825 8.950041 8.566600 7.304711 6.340297 42 H 11.857711 12.837887 12.657872 11.460178 10.359344 43 H 11.002586 12.151466 12.247788 11.207661 9.956601 44 H 7.008219 8.163450 8.484596 7.727016 6.498603 45 H 5.333052 6.430640 6.739459 6.042654 4.862293 46 H 6.414663 7.393637 7.255589 6.088995 4.861544 47 H 6.810437 7.959783 8.091547 7.109053 5.797082 48 H 7.817896 8.910340 8.888891 7.764437 6.488186 26 27 28 29 30 26 C 0.000000 27 C 1.394743 0.000000 28 C 2.409082 1.387514 0.000000 29 C 2.827389 2.431642 1.387737 0.000000 30 C 2.445081 2.789211 2.385291 1.391907 0.000000 31 C 1.396719 2.382799 2.726744 2.397738 1.386470 32 H 5.509019 5.415295 6.191351 6.976192 7.049657 33 H 3.029123 3.508610 3.876551 3.859648 3.417714 34 H 3.192614 3.612277 4.998900 5.878807 5.632122 35 H 2.761630 4.047632 5.008630 5.061986 4.101793 36 H 7.272234 8.289924 9.586934 10.019368 9.200257 37 H 8.271015 9.071843 10.445268 11.098308 10.460762 38 H 9.973997 10.538104 11.923408 12.762926 12.309425 39 H 8.075196 8.096444 9.378513 10.519692 10.510048 40 H 5.840660 6.067335 7.410243 8.422138 8.265405 41 H 2.147165 1.082971 2.149493 3.407640 3.872095 42 H 3.911835 3.408571 2.150173 1.084646 2.165356 43 H 3.413275 3.873604 3.383466 2.165461 1.084913 44 H 2.739539 3.977873 4.908316 4.960719 4.031113 45 H 3.453245 4.465448 5.684405 6.109021 5.413968 46 H 3.329185 3.683926 4.784396 5.489895 5.256856 47 H 4.009293 4.748367 5.678961 6.002265 5.433870 48 H 2.665469 3.207471 3.966461 4.283160 3.885882 31 32 33 34 35 31 C 0.000000 32 H 6.365229 0.000000 33 H 2.966279 4.162783 0.000000 34 H 4.428383 4.986038 4.935583 0.000000 35 H 2.822148 7.100084 4.713925 3.478180 0.000000 36 H 7.830175 8.731683 8.489852 5.171237 5.219897 37 H 9.081365 8.320913 9.184613 5.557163 6.814829 38 H 10.965812 9.040938 10.804222 6.941465 8.936317 39 H 9.374369 7.323503 9.420311 4.961593 8.060819 40 H 7.074279 6.436786 7.515990 2.703667 5.604607 41 H 3.371246 5.060892 4.093551 3.176056 4.530906 42 H 3.392063 7.733662 4.621887 6.934204 6.071142 43 H 2.137729 7.853814 3.941281 6.552844 4.572726 44 H 2.797393 5.163060 2.684499 3.642068 2.565019 45 H 4.096412 4.613382 3.793224 2.552883 3.055026 46 H 4.259598 7.310526 6.157463 2.615093 3.063759 47 H 4.433939 8.530277 6.746040 3.861743 2.517855 48 H 3.080009 7.766896 5.621805 3.717677 2.482368 36 37 38 39 40 36 H 0.000000 37 H 2.325915 0.000000 38 H 4.727328 2.462622 0.000000 39 H 6.303622 4.963936 4.307890 0.000000 40 H 4.756808 4.302300 4.962826 2.477725 0.000000 41 H 8.185059 8.730279 9.989912 7.242663 5.377188 42 H 11.087458 12.182820 13.833483 11.494160 9.442754 43 H 9.715832 11.113530 13.067558 11.478486 9.188583 44 H 5.967881 7.010232 8.964021 8.253977 6.075989 45 H 4.772382 5.426257 7.242285 6.628000 4.576554 46 H 5.813388 6.860797 8.424821 6.308430 3.967223 47 H 5.431081 7.011276 8.899991 7.514295 5.115614 48 H 6.731425 8.111302 9.907342 8.018158 5.634570 41 42 43 44 45 41 H 0.000000 42 H 4.293620 0.000000 43 H 4.956559 2.523333 0.000000 44 H 4.465850 5.957360 4.509935 0.000000 45 H 4.540004 7.164700 6.067749 1.773235 0.000000 46 H 3.522071 6.453715 6.092086 4.758649 4.400020 47 H 4.916049 6.925423 6.014986 4.911861 4.844335 48 H 3.562926 5.187893 4.586155 4.420700 4.745732 46 47 48 46 H 0.000000 47 H 1.776091 0.000000 48 H 1.774221 1.773344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326264 0.0737617 0.0661841 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8412313209 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7868284550 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= -0.001149 0.000733 -0.000844 Rot= 1.000000 -0.000025 -0.000001 0.000034 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2919. Iteration 1 A*A^-1 deviation from orthogonality is 3.31D-15 for 1358 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2919. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2254 856. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368890 A.U. after 8 cycles NFock= 8 Conv=0.26D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000018432 0.000034139 0.000014003 2 9 0.000003809 -0.000018139 -0.000005401 3 9 -0.000003573 0.000002899 0.000007426 4 8 -0.000030077 -0.000018960 0.000012189 5 7 -0.000023687 0.000035767 -0.000021264 6 7 0.000004493 0.000015342 -0.000003250 7 7 -0.000001766 0.000016543 -0.000008846 8 7 -0.000016479 -0.000003845 0.000018377 9 7 0.000032798 0.000000873 0.000033959 10 6 0.000010171 -0.000034196 0.000032795 11 6 0.000014144 0.000000006 -0.000017084 12 6 -0.000007929 -0.000020316 0.000018961 13 6 0.000049688 0.000010758 -0.000021614 14 6 -0.000095060 -0.000056919 -0.000016416 15 6 0.000038596 0.000016317 -0.000006461 16 6 0.000078277 -0.000000398 -0.000026757 17 6 -0.000006981 -0.000014051 -0.000021799 18 6 -0.000001625 0.000006978 0.000003857 19 6 -0.000046129 -0.000005460 -0.000049658 20 6 -0.000005813 0.000009569 0.000008557 21 6 -0.000010900 -0.000002045 -0.000006429 22 6 0.000015360 -0.000007151 0.000022604 23 6 0.000001022 0.000013256 0.000014622 24 6 0.000027480 -0.000011518 0.000003117 25 6 0.000007327 0.000001471 -0.000001426 26 6 -0.000021420 0.000015591 0.000025110 27 6 -0.000005780 0.000014722 -0.000014786 28 6 0.000039891 -0.000013603 0.000005476 29 6 -0.000036570 0.000005928 0.000017211 30 6 0.000006039 0.000009751 -0.000027668 31 6 0.000015446 -0.000013220 0.000034683 32 1 -0.000001035 0.000004667 0.000001487 33 1 -0.000018181 -0.000004348 0.000013442 34 1 0.000010894 0.000023155 -0.000020575 35 1 0.000001039 -0.000009842 0.000001035 36 1 0.000002054 -0.000007956 -0.000005312 37 1 0.000002128 -0.000008732 -0.000002938 38 1 -0.000001368 0.000001120 -0.000006805 39 1 -0.000004566 0.000004908 0.000002644 40 1 -0.000006043 0.000001695 0.000004528 41 1 0.000007015 -0.000005308 -0.000004000 42 1 0.000003059 0.000002796 -0.000004579 43 1 0.000005896 -0.000001506 -0.000000843 44 1 0.000002824 -0.000010944 0.000004120 45 1 -0.000006242 0.000016312 -0.000003520 46 1 -0.000007057 -0.000007678 -0.000006705 47 1 -0.000003670 0.000003702 -0.000001440 48 1 0.000000934 0.000007870 0.000005371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095060 RMS 0.000019709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000063786 RMS 0.000011247 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= -5.17D-07 DEPred=-6.89D-07 R= 7.50D-01 Trust test= 7.50D-01 RLast= 9.49D-03 DXMaxT set to 6.31D-02 ITU= 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00197 0.00327 0.00371 0.00803 0.00969 Eigenvalues --- 0.01131 0.01203 0.01318 0.01610 0.01687 Eigenvalues --- 0.01781 0.01803 0.01888 0.02047 0.02067 Eigenvalues --- 0.02126 0.02132 0.02156 0.02170 0.02173 Eigenvalues --- 0.02181 0.02188 0.02201 0.02204 0.02212 Eigenvalues --- 0.02217 0.02231 0.02235 0.02245 0.02246 Eigenvalues --- 0.02289 0.02371 0.02464 0.02508 0.02541 Eigenvalues --- 0.03021 0.04468 0.04570 0.04862 0.05042 Eigenvalues --- 0.05423 0.05568 0.05631 0.05640 0.05977 Eigenvalues --- 0.06826 0.08216 0.08347 0.09422 0.12608 Eigenvalues --- 0.15655 0.15912 0.15983 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16006 0.16026 0.16132 0.16373 0.17071 Eigenvalues --- 0.18864 0.19609 0.21397 0.21986 0.22059 Eigenvalues --- 0.22496 0.22909 0.23283 0.23553 0.23773 Eigenvalues --- 0.23948 0.24391 0.24651 0.24968 0.24991 Eigenvalues --- 0.25000 0.25054 0.25275 0.25759 0.25889 Eigenvalues --- 0.26679 0.28110 0.29171 0.30084 0.30622 Eigenvalues --- 0.31162 0.33142 0.33879 0.34442 0.34486 Eigenvalues --- 0.34532 0.34599 0.34758 0.34979 0.35283 Eigenvalues --- 0.35360 0.35389 0.35392 0.35430 0.35434 Eigenvalues --- 0.35643 0.35881 0.35911 0.36085 0.36375 Eigenvalues --- 0.39408 0.41006 0.41540 0.41875 0.42330 Eigenvalues --- 0.42860 0.43424 0.44546 0.45371 0.46156 Eigenvalues --- 0.46556 0.46781 0.46889 0.47068 0.47468 Eigenvalues --- 0.47778 0.47852 0.48857 0.49641 0.52329 Eigenvalues --- 0.52716 0.53914 0.54263 0.56130 0.59747 Eigenvalues --- 0.63923 0.65269 1.25988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.87477092D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.07291 0.16509 -0.08333 -0.13846 -0.06717 RFO-DIIS coefs: -0.02211 0.02972 0.01976 0.00910 0.01449 Iteration 1 RMS(Cart)= 0.00130831 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 0.00002 0.00005 0.00002 0.00007 3.27912 R2 3.24082 -0.00000 -0.00004 0.00003 -0.00001 3.24081 R3 2.56184 -0.00001 0.00000 0.00000 0.00000 2.56184 R4 2.54432 -0.00001 -0.00002 -0.00003 -0.00005 2.54427 R5 2.65523 -0.00002 -0.00002 -0.00005 -0.00007 2.65516 R6 1.84988 -0.00003 -0.00004 -0.00005 -0.00009 1.84979 R7 2.54948 0.00001 0.00007 -0.00008 -0.00002 2.54947 R8 2.54117 -0.00000 -0.00003 0.00006 0.00003 2.54120 R9 2.72576 0.00001 0.00006 -0.00005 0.00002 2.72577 R10 2.49751 -0.00001 0.00002 -0.00004 -0.00002 2.49749 R11 2.56647 0.00003 0.00002 0.00004 0.00006 2.56653 R12 2.49831 0.00002 0.00010 -0.00012 -0.00001 2.49830 R13 2.46479 0.00001 0.00004 -0.00001 0.00003 2.46482 R14 2.60055 0.00001 0.00002 -0.00001 0.00001 2.60056 R15 2.19838 0.00004 0.00003 0.00001 0.00004 2.19841 R16 2.04405 0.00000 0.00003 -0.00004 -0.00000 2.04405 R17 2.04216 -0.00000 -0.00001 0.00001 -0.00001 2.04215 R18 2.93700 0.00001 0.00016 -0.00009 0.00007 2.93707 R19 2.06077 -0.00001 -0.00006 0.00002 -0.00003 2.06074 R20 2.06193 -0.00001 -0.00005 0.00003 -0.00003 2.06190 R21 2.95315 0.00003 0.00029 -0.00010 0.00020 2.95335 R22 2.87290 -0.00003 0.00012 -0.00017 -0.00005 2.87285 R23 2.89707 -0.00002 -0.00000 -0.00004 -0.00005 2.89702 R24 2.83820 -0.00000 0.00017 -0.00018 -0.00001 2.83820 R25 2.06559 -0.00001 -0.00006 0.00002 -0.00004 2.06555 R26 2.06436 -0.00000 0.00000 -0.00001 -0.00001 2.06435 R27 2.06535 0.00000 -0.00006 0.00005 -0.00001 2.06534 R28 2.06568 -0.00000 0.00003 -0.00004 -0.00001 2.06567 R29 2.59183 -0.00000 -0.00001 0.00001 0.00000 2.59183 R30 2.04291 -0.00000 0.00002 -0.00003 -0.00001 2.04290 R31 2.77172 0.00002 -0.00001 0.00007 0.00007 2.77178 R32 2.70034 -0.00002 -0.00009 0.00003 -0.00006 2.70028 R33 2.65165 0.00001 0.00010 -0.00007 0.00003 2.65169 R34 2.65124 0.00001 0.00014 -0.00009 0.00005 2.65129 R35 2.61884 0.00002 -0.00006 0.00008 0.00002 2.61886 R36 2.05120 -0.00001 -0.00001 -0.00001 -0.00002 2.05118 R37 2.65141 -0.00000 0.00014 -0.00011 0.00002 2.65143 R38 2.05057 -0.00001 0.00001 -0.00003 -0.00001 2.05056 R39 2.64971 0.00000 0.00007 -0.00006 0.00002 2.64973 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 -0.00001 -0.00002 2.04978 R43 2.63568 0.00001 0.00005 -0.00002 0.00003 2.63571 R44 2.63942 -0.00003 -0.00002 -0.00005 -0.00007 2.63935 R45 2.62202 -0.00001 0.00005 -0.00006 -0.00001 2.62201 R46 2.04652 0.00001 0.00000 0.00002 0.00002 2.04654 R47 2.62244 0.00002 0.00005 0.00001 0.00006 2.62250 R48 2.63032 -0.00002 -0.00003 -0.00001 -0.00004 2.63028 R49 2.04968 0.00001 0.00002 0.00000 0.00002 2.04970 R50 2.62005 0.00002 0.00000 0.00003 0.00003 2.62008 R51 2.05019 -0.00000 -0.00001 -0.00001 -0.00001 2.05018 A1 1.56446 -0.00000 0.00010 -0.00012 -0.00001 1.56445 A2 1.85037 -0.00000 -0.00024 0.00030 0.00006 1.85043 A3 1.91561 -0.00000 -0.00017 0.00019 0.00001 1.91563 A4 2.11259 -0.00002 0.00015 -0.00024 -0.00009 2.11250 A5 2.25096 0.00002 0.00004 0.00003 0.00006 2.25102 A6 1.78638 0.00001 0.00035 -0.00035 0.00000 1.78638 A7 1.78448 0.00000 0.00025 -0.00026 -0.00001 1.78447 A8 1.96123 0.00001 -0.00004 0.00004 -0.00000 1.96123 A9 2.01070 -0.00001 -0.00038 0.00038 0.00000 2.01070 A10 2.12140 0.00001 0.00018 -0.00018 0.00000 2.12140 A11 2.15106 0.00000 0.00020 -0.00020 -0.00000 2.15106 A12 1.92755 -0.00000 -0.00004 0.00004 -0.00001 1.92755 A13 2.14398 -0.00002 -0.00011 -0.00002 -0.00013 2.14385 A14 2.21162 0.00002 0.00015 -0.00002 0.00013 2.21175 A15 1.94259 -0.00002 -0.00013 0.00003 -0.00010 1.94249 A16 1.90268 0.00001 0.00008 -0.00008 0.00000 1.90269 A17 1.86636 0.00000 0.00018 -0.00007 0.00011 1.86647 A18 1.93488 0.00000 -0.00004 -0.00004 -0.00008 1.93480 A19 1.91766 0.00002 0.00009 0.00009 0.00017 1.91783 A20 1.89788 -0.00001 -0.00017 0.00007 -0.00009 1.89779 A21 1.91659 0.00000 0.00014 -0.00005 0.00009 1.91668 A22 1.93044 -0.00000 0.00009 -0.00010 -0.00001 1.93043 A23 1.87348 0.00000 -0.00004 0.00005 0.00001 1.87349 A24 1.91041 0.00001 0.00007 -0.00001 0.00006 1.91048 A25 1.90239 -0.00001 -0.00017 -0.00001 -0.00018 1.90221 A26 1.93007 0.00000 -0.00009 0.00012 0.00003 1.93010 A27 1.93984 -0.00001 -0.00015 0.00007 -0.00008 1.93976 A28 1.91446 -0.00002 0.00023 -0.00039 -0.00015 1.91431 A29 1.88994 0.00001 0.00004 0.00001 0.00005 1.88999 A30 1.91364 0.00004 0.00022 0.00009 0.00031 1.91396 A31 1.90939 -0.00001 -0.00020 0.00013 -0.00007 1.90932 A32 1.89590 -0.00001 -0.00016 0.00009 -0.00007 1.89583 A33 1.92115 0.00002 0.00003 0.00015 0.00018 1.92133 A34 1.92888 -0.00001 -0.00009 -0.00001 -0.00009 1.92879 A35 1.92847 -0.00002 0.00001 -0.00013 -0.00012 1.92835 A36 1.89763 -0.00000 0.00003 -0.00001 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-2.93301 -0.00001 -0.00004 -0.00038 -0.00042 -2.93343 D8 0.00845 -0.00000 -0.00008 -0.00002 -0.00010 0.00834 D9 3.06198 -0.00001 0.00007 -0.00030 -0.00022 3.06176 D10 -0.00997 0.00000 0.00007 -0.00001 0.00005 -0.00991 D11 3.13958 0.00000 0.00005 0.00005 0.00010 3.13967 D12 -3.05449 0.00001 -0.00011 0.00030 0.00019 -3.05429 D13 0.09505 0.00001 -0.00012 0.00036 0.00024 0.09529 D14 -1.55539 -0.00000 0.00023 0.00016 0.00039 -1.55500 D15 2.58815 0.00001 0.00032 0.00024 0.00056 2.58871 D16 0.53917 0.00001 0.00037 0.00024 0.00061 0.53978 D17 1.47954 -0.00001 0.00041 -0.00017 0.00024 1.47978 D18 -0.66010 -0.00000 0.00049 -0.00008 0.00041 -0.65969 D19 -2.70909 0.00000 0.00055 -0.00009 0.00046 -2.70863 D20 -0.00452 0.00000 0.00008 0.00005 0.00013 -0.00439 D21 3.12926 0.00000 -0.00004 0.00007 0.00004 3.12929 D22 -0.00116 -0.00000 -0.00004 -0.00006 -0.00010 -0.00126 D23 -3.13479 0.00000 0.00008 -0.00008 -0.00001 -3.13480 D24 0.00659 0.00000 -0.00002 0.00004 0.00002 0.00661 D25 3.13985 -0.00000 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-0.00001 0.00017 0.00029 0.00046 0.99959 D63 2.33984 -0.00001 -0.00113 0.00005 -0.00107 2.33877 D64 -0.80405 -0.00000 -0.00072 -0.00021 -0.00094 -0.80498 D65 -1.80859 -0.00001 -0.00101 -0.00006 -0.00107 -1.80965 D66 1.33071 -0.00001 -0.00061 -0.00032 -0.00093 1.32978 D67 0.27716 -0.00000 -0.00121 0.00021 -0.00100 0.27616 D68 -2.86673 0.00000 -0.00081 -0.00006 -0.00086 -2.86759 D69 -0.01383 -0.00001 -0.00017 -0.00003 -0.00020 -0.01403 D70 3.14020 -0.00001 -0.00006 -0.00010 -0.00016 3.14004 D71 3.10073 -0.00000 -0.00010 0.00000 -0.00010 3.10064 D72 -0.02842 0.00000 0.00001 -0.00007 -0.00006 -0.02848 D73 2.85273 0.00001 0.00018 0.00042 0.00060 2.85333 D74 -0.28669 0.00001 0.00020 0.00038 0.00058 -0.28611 D75 -0.30190 0.00001 0.00007 0.00049 0.00056 -0.30134 D76 2.84187 0.00000 0.00008 0.00045 0.00053 2.84240 D77 3.13291 0.00000 -0.00004 0.00007 0.00003 3.13295 D78 -0.02846 0.00000 0.00004 0.00003 0.00007 -0.02838 D79 -0.01084 0.00000 -0.00006 0.00011 0.00006 -0.01078 D80 3.11097 0.00000 0.00002 0.00007 0.00010 3.11107 D81 -3.13634 -0.00000 0.00002 -0.00003 -0.00001 -3.13636 D82 -0.00360 -0.00000 0.00000 -0.00001 -0.00001 -0.00362 D83 0.00738 -0.00000 0.00004 -0.00007 -0.00004 0.00734 D84 3.14012 -0.00000 0.00002 -0.00006 -0.00004 3.14008 D85 0.00694 -0.00000 0.00004 -0.00009 -0.00005 0.00689 D86 3.13847 -0.00000 0.00008 -0.00008 -0.00001 3.13846 D87 -3.11509 -0.00000 -0.00004 -0.00005 -0.00009 -3.11518 D88 0.01643 -0.00000 -0.00000 -0.00004 -0.00005 0.01639 D89 3.13832 0.00000 0.00005 0.00002 0.00007 3.13839 D90 0.00050 0.00000 -0.00000 0.00003 0.00002 0.00053 D91 0.00675 0.00000 0.00002 0.00001 0.00002 0.00677 D92 -3.13107 -0.00000 -0.00004 0.00002 -0.00002 -3.13109 D93 3.14146 -0.00000 -0.00007 0.00003 -0.00005 3.14141 D94 0.00376 -0.00000 -0.00002 -0.00001 -0.00003 0.00372 D95 -0.00391 0.00000 -0.00002 0.00002 -0.00000 -0.00391 D96 3.14157 0.00000 0.00003 -0.00002 0.00001 3.14158 D97 -0.00009 0.00000 0.00000 0.00001 0.00001 -0.00008 D98 -3.13278 0.00000 0.00002 -0.00001 0.00001 -3.13277 D99 3.13759 -0.00000 -0.00004 0.00004 -0.00000 3.13758 D100 0.00490 0.00000 -0.00003 0.00003 -0.00000 0.00490 D101 -3.10381 0.00000 -0.00015 0.00025 0.00010 -3.10371 D102 0.03209 0.00000 -0.00012 0.00026 0.00014 0.03223 D103 0.00096 0.00000 0.00015 -0.00011 0.00004 0.00100 D104 3.13686 0.00000 0.00018 -0.00010 0.00008 3.13694 D105 -0.02739 -0.00001 0.00018 -0.00042 -0.00024 -0.02763 D106 3.10269 -0.00000 0.00009 -0.00017 -0.00008 3.10261 D107 -3.13132 -0.00001 -0.00012 -0.00006 -0.00018 -3.13151 D108 -0.00125 -0.00000 -0.00022 0.00019 -0.00002 -0.00127 D109 3.13923 -0.00000 -0.00007 0.00009 0.00001 3.13924 D110 0.00010 -0.00000 0.00002 -0.00008 -0.00006 0.00004 D111 0.00338 -0.00000 -0.00010 0.00007 -0.00003 0.00335 D112 -3.13575 -0.00000 -0.00001 -0.00009 -0.00010 -3.13585 D113 -3.14004 -0.00000 -0.00003 0.00002 -0.00002 -3.14006 D114 0.00103 -0.00000 0.00006 -0.00011 -0.00004 0.00099 D115 -0.00092 0.00000 -0.00013 0.00018 0.00006 -0.00086 D116 3.14015 0.00000 -0.00003 0.00006 0.00003 3.14018 D117 0.00064 -0.00000 0.00006 -0.00010 -0.00004 0.00060 D118 3.14116 0.00000 0.00008 -0.00009 -0.00001 3.14115 D119 -3.14043 -0.00000 -0.00004 0.00003 -0.00001 -3.14044 D120 0.00010 0.00000 -0.00002 0.00003 0.00001 0.00011 D121 3.13070 0.00001 0.00002 0.00016 0.00018 3.13088 D122 0.00045 0.00000 0.00012 -0.00009 0.00002 0.00047 D123 -0.00984 0.00001 0.00000 0.00015 0.00015 -0.00969 D124 -3.14010 -0.00000 0.00009 -0.00010 -0.00000 -3.14010 Item Value Threshold Converged? Maximum Force 0.000064 0.000002 NO RMS Force 0.000011 0.000001 NO Maximum Displacement 0.008048 0.000006 NO RMS Displacement 0.001308 0.000004 NO Predicted change in Energy=-1.414017D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995529 7.983742 6.706175 2 9 0 -2.013993 10.796925 2.824476 3 9 0 2.463604 9.475816 0.054166 4 8 0 1.049636 8.394604 4.507743 5 7 0 1.083058 11.160557 5.095305 6 7 0 2.108828 10.876825 5.924411 7 7 0 2.700139 12.491315 4.453435 8 7 0 -0.529358 7.361537 6.476704 9 7 0 3.814863 4.263885 11.912524 10 6 0 3.050809 11.701629 5.501286 11 6 0 1.453528 12.115599 4.224108 12 6 0 -0.144267 10.404389 5.144823 13 6 0 -0.083777 9.167886 4.205125 14 6 0 -1.387325 8.322219 4.372740 15 6 0 -1.376210 7.099925 3.447494 16 6 0 -1.519642 7.874292 5.800180 17 6 0 -2.201551 7.296055 8.061823 18 6 0 -0.888221 7.035410 7.764594 19 6 0 3.015641 4.735637 11.211041 20 6 0 0.111668 6.450249 8.664152 21 6 0 -0.089426 6.418150 10.052508 22 6 0 0.857595 5.853557 10.892114 23 6 0 2.034214 5.315407 10.349358 24 6 0 2.251039 5.349276 8.964462 25 6 0 1.294435 5.913166 8.134042 26 6 0 0.063144 9.644665 2.769073 27 6 0 1.203804 9.323443 2.033504 28 6 0 1.350570 9.800173 0.738756 29 6 0 0.394132 10.599297 0.128405 30 6 0 -0.749270 10.926114 0.851707 31 6 0 -0.893770 10.448307 2.145214 32 1 0 4.024064 11.738314 5.971848 33 1 0 0.792083 12.501789 3.461760 34 1 0 0.850339 7.942222 5.352615 35 1 0 -2.242130 8.956949 4.125413 36 1 0 -2.739771 7.103334 8.979354 37 1 0 -0.984712 6.853830 10.484732 38 1 0 0.698256 5.834039 11.965285 39 1 0 3.162530 4.931892 8.548878 40 1 0 1.453446 5.934566 7.061277 41 1 0 1.972768 8.706098 2.481193 42 1 0 0.543210 10.955047 -0.885348 43 1 0 -1.529791 11.547610 0.425617 44 1 0 -0.974940 11.057158 4.874534 45 1 0 -0.275894 10.079222 6.178004 46 1 0 -0.497815 6.483245 3.651164 47 1 0 -2.273180 6.494786 3.601613 48 1 0 -1.346185 7.412861 2.400570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893364 0.000000 3 F 8.733708 5.428519 0.000000 4 O 4.622259 4.241505 4.796111 0.000000 5 N 5.414973 3.857541 5.491570 2.827869 0.000000 6 N 5.919084 5.158841 6.045533 3.047993 1.349119 7 N 7.604847 5.267590 5.338796 4.417030 2.190403 8 N 2.553781 5.229227 7.394389 2.727133 4.352091 9 N 9.344777 12.619383 13.023471 8.918525 10.074786 10 C 7.199489 5.799657 5.913558 3.991019 2.080774 11 C 6.559498 3.965044 5.037571 3.753583 1.344745 12 C 4.053030 3.005657 5.794655 2.422914 1.442418 13 C 4.016933 2.878489 4.880003 1.405051 2.474805 14 C 2.854086 2.985634 5.900044 2.441771 3.831586 15 C 3.744640 3.802990 5.648337 2.947041 5.025138 16 C 1.735238 4.200118 7.172712 2.922722 4.250933 17 C 1.714962 6.302466 9.520378 4.940497 5.875649 18 C 2.541718 6.310399 8.754485 4.026136 5.294136 19 C 8.184019 11.505256 12.134657 7.885899 9.078364 20 C 3.979943 7.583789 9.424305 4.683592 5.988929 21 C 4.700475 8.667300 10.762627 5.995686 6.959813 22 C 6.075059 9.887856 11.539547 6.874154 7.862447 23 C 6.759520 10.151792 11.112351 6.676474 7.916788 24 C 6.290210 9.250233 9.821756 5.529894 7.078526 25 C 4.972915 7.936517 8.907516 4.400852 6.067430 26 C 5.254990 2.375978 3.627870 2.357710 2.957958 27 C 6.423632 3.626431 2.351190 2.647333 3.572701 28 C 7.602505 4.082159 1.346372 4.033789 4.571841 29 C 7.848439 3.620348 2.355936 4.946611 5.045764 30 C 6.926618 2.346920 3.614138 4.797001 4.628231 31 C 5.594090 1.355667 4.073104 3.684572 3.621904 32 H 7.994419 6.873885 6.524791 4.708632 3.122762 33 H 6.729412 3.344661 4.854090 4.246102 2.133551 34 H 4.077321 4.769194 5.747007 0.978864 3.236980 35 H 2.859209 2.264950 6.244054 3.361270 4.105296 36 H 2.451097 7.214701 10.600131 6.001858 6.794183 37 H 4.426915 8.676806 11.294353 6.498996 7.202048 38 H 6.776689 10.748997 12.579895 7.892711 8.701522 39 H 7.115549 9.693493 9.658980 5.725859 7.419409 40 H 4.911069 7.322305 7.915837 3.568666 5.595820 41 H 6.561726 4.514828 2.593039 2.248579 3.694528 42 H 8.887213 4.508556 2.599755 5.991475 6.008485 43 H 7.368511 2.559785 4.514145 5.767031 5.364958 44 H 4.108963 2.313027 6.128636 3.364914 2.072388 45 H 3.473675 3.844768 6.735751 2.717488 2.046527 46 H 4.221749 4.646510 5.537498 2.604156 5.144118 47 H 3.518108 4.379443 6.626315 3.933381 5.938423 48 H 4.645910 3.475277 4.927057 3.338257 5.216133 6 7 8 9 10 6 N 0.000000 7 N 2.262741 0.000000 8 N 4.429707 6.390453 0.000000 9 N 9.082898 11.161148 7.616813 0.000000 10 C 1.321614 1.358148 5.710116 9.849253 0.000000 11 C 2.203409 1.322041 5.622023 11.239977 2.086591 12 C 2.430512 3.594986 3.343823 9.959030 3.466757 13 C 3.268628 4.342467 2.936241 9.932403 4.233853 14 C 4.599650 5.839112 2.466918 10.019041 5.691314 15 C 5.704873 6.833420 3.156218 10.327008 6.707625 16 C 4.711309 6.398217 1.304326 8.879906 5.968824 17 C 5.997484 8.002359 2.305021 7.760103 7.317972 18 C 5.208171 7.321680 1.376155 6.856068 6.512458 19 C 8.153831 10.291517 6.471191 1.163351 9.007084 20 C 5.575788 7.805434 2.454850 5.389412 6.798475 21 C 6.461678 8.718636 3.724231 4.831562 7.647865 22 C 7.174739 9.429283 4.867596 3.509092 8.250524 23 C 7.107397 9.311231 5.075036 2.592277 8.082146 24 C 6.309987 8.459301 4.238955 3.509230 7.279121 25 C 5.493962 7.667785 2.858455 4.832144 6.597163 26 C 3.957171 4.230158 4.394344 11.253039 4.541171 27 C 4.286166 4.257992 5.157029 11.402272 4.592680 28 C 5.350248 4.781466 6.511921 12.711268 5.402596 29 C 6.050693 5.253883 7.185876 13.809573 6.094335 30 C 5.822670 5.226923 6.662970 13.695193 6.054801 31 C 4.845776 4.734759 5.331299 12.482734 5.328577 32 H 2.100605 2.150666 6.335985 9.549999 1.081665 33 H 3.230940 2.150397 6.103956 12.182597 3.146707 34 H 3.243862 4.992447 1.871987 8.083996 4.358590 35 H 5.084600 6.084847 3.317755 10.924794 6.118946 36 H 6.861548 8.894207 3.349008 7.721994 8.171419 37 H 6.822830 9.040792 4.065637 5.637582 8.038738 38 H 7.994470 10.234977 5.827933 3.490187 9.041371 39 H 6.583338 8.609956 4.881303 3.490829 7.424933 40 H 5.113503 7.165615 2.511868 5.648192 6.184185 41 H 4.072630 4.329743 4.902304 10.586622 4.388205 42 H 6.987854 5.959452 8.262174 14.807461 6.901778 43 H 6.627687 5.916604 7.425613 14.613932 6.838716 44 H 3.262574 3.967410 4.052544 10.891468 4.124902 45 H 2.527326 4.201084 2.745775 9.134394 3.762592 46 H 5.591582 6.853281 2.959066 9.579918 6.576262 47 H 6.618131 7.836955 3.472510 10.540989 7.685365 48 H 6.029396 6.810116 4.157488 11.270747 6.880518 11 12 13 14 15 11 C 0.000000 12 C 2.515732 0.000000 13 C 3.324557 1.554229 0.000000 14 C 4.741547 2.544943 1.562845 0.000000 15 C 5.810984 3.913833 2.553596 1.533038 0.000000 16 C 5.414096 2.953395 2.505852 1.501909 2.480997 17 C 7.163495 4.733186 4.781510 3.914755 4.691661 18 C 6.620208 4.332053 4.226630 3.661920 4.345071 19 C 10.282085 8.883623 8.850654 8.888872 9.227723 20 C 7.321938 5.299661 5.225579 4.916042 5.463458 21 C 8.295293 6.322854 6.461654 6.129420 6.763641 22 C 9.166821 7.398997 7.522419 7.323674 7.871829 23 C 9.170523 7.598072 7.555069 7.514506 7.902608 24 C 8.300007 6.773573 6.533332 6.569626 6.830713 25 C 7.333695 5.583581 5.284795 5.209872 5.523085 26 C 3.186819 2.502876 1.520247 2.534654 3.001282 27 C 3.557702 3.558938 2.529427 3.631586 3.687800 28 C 4.185627 4.691805 3.804320 4.783958 4.697226 29 C 4.494026 5.048991 4.347066 5.135470 5.137710 30 C 4.200034 4.366815 3.844433 4.425501 4.665929 31 C 3.551263 3.092141 2.557108 3.118609 3.624962 32 H 3.131229 4.454021 5.157786 6.596209 7.553143 33 H 1.080660 2.847549 3.526277 4.800886 5.820810 34 H 4.365139 2.663584 1.921342 2.472183 3.049011 35 H 4.862582 2.745052 2.170101 1.093044 2.158224 36 H 8.082013 5.686585 5.840372 4.953351 5.697437 37 H 8.533853 6.467415 6.752778 6.298787 7.052415 38 H 9.997712 8.253281 8.482110 8.257568 8.857688 39 H 8.557452 7.243668 6.881159 7.045256 7.164122 40 H 6.801081 5.119062 4.579849 4.582477 4.735445 41 H 3.864203 3.802756 2.722970 3.874988 3.837861 42 H 5.318092 6.094162 5.431388 6.189203 6.108982 43 H 4.863264 5.049508 4.694542 5.099336 5.379334 44 H 2.727785 1.090496 2.193543 2.811005 4.225773 45 H 3.309901 1.091111 2.181672 2.753419 4.188388 46 H 5.988274 4.210865 2.772292 2.166501 1.092407 47 H 6.772695 4.711557 3.507589 2.172300 1.092933 48 H 5.768833 4.233765 2.816062 2.172114 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431951 0.000000 18 C 2.227406 1.371538 0.000000 19 C 7.726407 6.610023 5.692723 0.000000 20 C 3.590460 2.535581 1.466763 4.226062 0.000000 21 C 4.716796 3.032263 2.500727 3.716785 1.403211 22 C 5.971802 4.410184 3.771741 2.451249 2.424101 23 C 6.314491 5.205524 4.263805 1.428927 2.797136 24 C 5.532307 4.942698 3.760011 2.451181 2.424713 25 C 4.148729 3.760255 2.481917 3.717129 1.403001 26 C 3.850589 6.217557 5.715640 10.202089 6.705118 27 C 4.868782 7.214386 6.515908 10.419112 7.308454 28 C 6.129041 8.515602 7.875182 11.751202 8.693030 29 C 6.577021 8.977087 8.523913 12.809357 9.494912 30 C 5.864681 8.201965 7.933782 12.641692 9.044826 31 C 4.513983 6.830318 6.574597 11.406459 7.713101 32 H 6.759645 7.928426 7.032907 8.803609 7.107670 33 H 5.676796 7.564528 7.156752 11.194136 8.009306 34 H 2.412827 4.131752 3.108463 7.020818 3.706467 35 H 2.121080 4.272650 4.332323 9.781092 5.694213 36 H 3.491453 1.081058 2.215513 6.611444 2.942206 37 H 4.824160 2.747135 2.727899 4.584440 2.163201 38 H 6.862232 5.077734 4.648226 2.673134 3.409000 39 H 6.175418 5.882164 4.631250 2.673425 3.409759 40 H 3.767247 4.026630 2.681402 4.593303 2.153022 41 H 4.889223 7.110315 6.236247 9.646884 6.839702 42 H 7.644782 10.048572 9.603856 13.824493 10.567516 43 H 6.509938 8.765764 8.638990 13.542130 9.826033 44 H 3.359190 5.080283 4.953223 9.799882 6.063459 45 H 2.559566 3.873364 3.486689 8.044847 4.415946 46 H 2.756340 4.797634 4.168646 8.517643 5.050011 47 H 2.702694 4.532178 4.420498 9.432372 5.596319 48 H 3.435164 5.726699 5.396754 10.189085 6.502647 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.411225 1.403076 0.000000 24 C 2.793584 2.431425 1.402175 0.000000 25 C 2.418799 2.793088 2.410853 1.386600 0.000000 26 C 7.967566 8.999303 8.949207 7.849847 6.650042 27 C 8.626563 9.520238 9.268622 8.057846 6.989619 28 C 10.012874 10.904562 10.627519 9.395933 8.354773 29 C 10.779779 11.772607 11.622273 10.444459 9.319903 30 C 10.267029 11.363214 11.376871 10.291733 9.074073 31 C 8.911478 10.034304 10.110772 9.077008 7.824437 32 H 7.866176 8.298548 8.023454 7.274555 6.786627 33 H 9.012529 9.970629 10.031250 9.141483 8.092745 34 H 5.029409 5.920188 5.767942 4.661628 3.471402 35 H 6.797801 8.063968 8.383641 7.524644 6.151505 36 H 2.940318 4.261647 5.278686 5.290097 4.290206 37 H 1.085437 2.135557 3.391015 3.878787 3.406626 38 H 2.149498 1.085111 2.159857 3.413366 3.878158 39 H 3.878799 3.413641 2.159145 1.085235 2.150527 40 H 3.400260 3.877746 3.395898 2.144955 1.084697 41 H 8.173870 8.951211 8.567880 7.306056 6.341554 42 H 11.858345 12.838717 12.658880 11.461244 10.360227 43 H 11.002865 12.151930 12.248392 11.208295 9.957059 44 H 7.008277 8.163756 8.485069 7.727507 6.498855 45 H 5.333854 6.431475 6.740231 6.043354 4.862925 46 H 6.414689 7.393579 7.255399 6.088778 4.861414 47 H 6.810926 7.960172 8.091764 7.109213 5.797334 48 H 7.817996 8.910354 8.888736 7.764218 6.488040 26 27 28 29 30 26 C 0.000000 27 C 1.394758 0.000000 28 C 2.409115 1.387510 0.000000 29 C 2.827366 2.431619 1.387768 0.000000 30 C 2.445081 2.789211 2.385336 1.391885 0.000000 31 C 1.396683 2.382774 2.726768 2.397709 1.386485 32 H 5.507270 5.412580 6.187828 6.972775 7.047002 33 H 3.028915 3.508748 3.876259 3.858639 3.416270 34 H 3.192597 3.612368 4.998990 5.878821 5.632098 35 H 2.761684 4.047822 5.008789 5.061942 4.101633 36 H 7.272021 8.290085 9.587038 10.019102 9.199696 37 H 8.271527 9.072588 10.445982 11.098795 10.461076 38 H 9.974695 10.539060 11.924373 12.763694 12.310003 39 H 8.076049 8.097681 9.379839 10.520830 10.510915 40 H 5.841300 6.068386 7.411327 8.422978 8.265971 41 H 2.147195 1.082981 2.149470 3.407625 3.872105 42 H 3.911823 3.408550 2.150181 1.084656 2.165341 43 H 3.413272 3.873598 3.383500 2.165436 1.084906 44 H 2.739658 3.977958 4.908428 4.960820 4.031283 45 H 3.453202 4.465153 5.684072 6.108769 5.413941 46 H 3.329765 3.684977 4.785463 5.490654 5.257307 47 H 4.009148 4.748650 5.679181 6.002061 5.433319 48 H 2.665135 3.207413 3.966531 4.283084 3.885644 31 32 33 34 35 31 C 0.000000 32 H 6.363358 0.000000 33 H 2.965161 4.162828 0.000000 34 H 4.428294 4.986611 4.936433 0.000000 35 H 2.821952 7.100035 4.713043 3.478370 0.000000 36 H 7.829562 8.733705 8.488885 5.171641 5.219606 37 H 9.081635 8.325391 9.185781 5.557935 6.815068 38 H 10.966303 9.046698 10.806370 6.942260 8.936556 39 H 9.375037 7.328758 9.423435 4.962300 8.060923 40 H 7.074670 6.440374 7.518134 2.704431 5.604585 41 H 3.371234 5.058341 4.094240 3.176226 4.531198 42 H 3.392050 7.729876 4.620790 6.934235 6.071099 43 H 2.137757 7.851264 3.939507 6.552796 4.572465 44 H 2.797584 5.163149 2.684262 3.641844 2.564728 45 H 4.096510 4.613537 3.793071 2.552731 3.055931 46 H 4.259858 7.310863 6.158132 2.615544 3.063782 47 H 4.433306 8.530409 6.745330 3.862311 2.517455 48 H 3.079581 7.765509 5.620987 3.717460 2.482339 36 37 38 39 40 36 H 0.000000 37 H 2.325650 0.000000 38 H 4.727253 2.462599 0.000000 39 H 6.303779 4.963970 4.307940 0.000000 40 H 4.756901 4.302291 4.962833 2.477758 0.000000 41 H 8.185535 8.731221 9.991050 7.244098 5.378498 42 H 11.087201 12.183319 13.834288 11.495384 9.443654 43 H 9.715043 11.113707 13.068015 11.479241 9.189012 44 H 5.966314 7.010163 8.964335 8.254596 6.076170 45 H 4.772229 5.427106 7.243146 6.628636 4.577003 46 H 5.813819 6.860908 8.424765 6.308124 3.967031 47 H 5.432140 7.011875 8.900395 7.514321 5.115747 48 H 6.731886 8.111526 9.907381 8.017819 5.634313 41 42 43 44 45 41 H 0.000000 42 H 4.293601 0.000000 43 H 4.956562 2.523310 0.000000 44 H 4.465932 5.957470 4.510129 0.000000 45 H 4.539644 7.164422 6.067815 1.773149 0.000000 46 H 3.523306 6.454509 6.092366 4.758673 4.400594 47 H 4.916637 6.925229 6.014201 4.911313 4.845114 48 H 3.562922 5.187885 4.585880 4.420319 4.745947 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773326 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326851 0.0737430 0.0661734 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8155660034 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7611600944 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= -0.000832 0.000212 -0.000038 Rot= 1.000000 -0.000001 -0.000005 0.000023 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40186800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 723. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 2990 2516. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1507. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3127 1512. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368901 A.U. after 7 cycles NFock= 7 Conv=0.71D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000011274 0.000007442 0.000008339 2 9 0.000006518 0.000002741 -0.000007337 3 9 0.000004601 0.000002905 -0.000000589 4 8 -0.000020649 -0.000012955 0.000014316 5 7 -0.000033140 0.000035386 0.000006229 6 7 0.000017689 0.000005276 -0.000014767 7 7 0.000002678 0.000000677 0.000000105 8 7 -0.000013881 0.000015351 -0.000013349 9 7 -0.000016856 -0.000024122 0.000002541 10 6 0.000007642 -0.000006242 0.000026357 11 6 0.000002397 -0.000014329 -0.000000591 12 6 -0.000000749 -0.000027973 -0.000011749 13 6 -0.000001089 0.000020106 -0.000017585 14 6 -0.000021229 -0.000023495 0.000001986 15 6 0.000020348 0.000012117 0.000009510 16 6 0.000061229 -0.000019066 -0.000012801 17 6 -0.000006849 -0.000000277 -0.000012279 18 6 0.000006365 -0.000004181 0.000005832 19 6 0.000037752 0.000050465 0.000001145 20 6 0.000000430 0.000001434 0.000001249 21 6 0.000000265 -0.000000884 -0.000017312 22 6 0.000011281 -0.000009530 -0.000004055 23 6 -0.000024997 -0.000017099 0.000004675 24 6 0.000001825 -0.000004162 0.000006394 25 6 -0.000005774 0.000011034 0.000007835 26 6 -0.000006839 -0.000005985 0.000007050 27 6 0.000003134 0.000006481 -0.000003354 28 6 -0.000002086 -0.000002999 0.000015658 29 6 -0.000000670 0.000003561 0.000000428 30 6 0.000005260 0.000002019 -0.000009721 31 6 -0.000009126 -0.000010488 0.000016858 32 1 -0.000000203 0.000006839 0.000001179 33 1 -0.000008447 0.000004147 0.000004548 34 1 0.000003007 0.000002573 -0.000007731 35 1 0.000000843 -0.000002453 0.000000190 36 1 -0.000000022 -0.000002844 -0.000001663 37 1 -0.000001703 -0.000003509 -0.000000316 38 1 -0.000000126 -0.000001843 -0.000002630 39 1 -0.000002086 0.000002106 0.000003396 40 1 -0.000001951 0.000002492 -0.000001038 41 1 0.000003322 0.000000509 -0.000002428 42 1 0.000000794 0.000001747 0.000000769 43 1 0.000001404 -0.000000913 -0.000001520 44 1 -0.000006584 0.000002238 -0.000005621 45 1 0.000001212 0.000000170 0.000003957 46 1 -0.000002146 -0.000001601 -0.000002313 47 1 -0.000003607 -0.000005608 -0.000001710 48 1 0.000002091 0.000002740 0.000001911 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061229 RMS 0.000012301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000054449 RMS 0.000007562 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= -1.10D-07 DEPred=-1.41D-07 R= 7.77D-01 Trust test= 7.77D-01 RLast= 4.75D-03 DXMaxT set to 6.31D-02 ITU= 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00182 0.00301 0.00356 0.00797 0.00959 Eigenvalues --- 0.01109 0.01162 0.01315 0.01631 0.01638 Eigenvalues --- 0.01802 0.01882 0.02039 0.02058 0.02076 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 0.02877 Eigenvalues --- 0.03299 0.04525 0.04709 0.04902 0.05116 Eigenvalues --- 0.05409 0.05577 0.05631 0.05723 0.05999 Eigenvalues --- 0.06847 0.08402 0.08515 0.09414 0.12479 Eigenvalues --- 0.14906 0.15705 0.15977 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16005 Eigenvalues --- 0.16018 0.16026 0.16125 0.16356 0.16641 Eigenvalues --- 0.18842 0.19421 0.20798 0.22027 0.22420 Eigenvalues --- 0.22447 0.22904 0.23223 0.23533 0.23721 Eigenvalues --- 0.24301 0.24423 0.24697 0.24966 0.24975 Eigenvalues --- 0.25004 0.25074 0.25280 0.25866 0.26124 Eigenvalues --- 0.26637 0.28219 0.29137 0.30063 0.30557 Eigenvalues --- 0.31228 0.33119 0.33931 0.34436 0.34494 Eigenvalues --- 0.34538 0.34611 0.34835 0.35029 0.35277 Eigenvalues --- 0.35359 0.35386 0.35405 0.35430 0.35446 Eigenvalues --- 0.35638 0.35884 0.35919 0.36088 0.36461 Eigenvalues --- 0.39256 0.41062 0.41524 0.41863 0.42332 Eigenvalues --- 0.42992 0.43566 0.44532 0.45372 0.46310 Eigenvalues --- 0.46561 0.46792 0.46931 0.47146 0.47356 Eigenvalues --- 0.47814 0.47840 0.49274 0.49795 0.52293 Eigenvalues --- 0.52767 0.53805 0.54209 0.56197 0.59831 Eigenvalues --- 0.64158 0.65966 1.25868 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.76123483D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.05539 0.26387 -0.19895 -0.08842 -0.13622 RFO-DIIS coefs: 0.04682 0.05315 -0.00490 0.00188 0.00738 Iteration 1 RMS(Cart)= 0.00035875 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27912 0.00001 0.00007 -0.00002 0.00006 3.27918 R2 3.24081 -0.00001 -0.00004 0.00002 -0.00001 3.24080 R3 2.56184 -0.00001 -0.00001 0.00001 -0.00000 2.56183 R4 2.54427 0.00000 -0.00002 -0.00001 -0.00003 2.54425 R5 2.65516 -0.00001 0.00003 -0.00008 -0.00004 2.65512 R6 1.84979 -0.00001 -0.00006 0.00001 -0.00005 1.84973 R7 2.54947 0.00002 -0.00004 0.00005 0.00001 2.54948 R8 2.54120 -0.00001 0.00005 -0.00004 0.00001 2.54121 R9 2.72577 0.00002 0.00008 -0.00006 0.00002 2.72580 R10 2.49749 -0.00001 -0.00001 -0.00000 -0.00002 2.49747 R11 2.56653 0.00001 0.00005 -0.00002 0.00003 2.56656 R12 2.49830 0.00001 -0.00003 0.00003 0.00000 2.49830 R13 2.46482 -0.00002 0.00002 -0.00003 -0.00001 2.46481 R14 2.60056 0.00000 -0.00000 0.00001 0.00001 2.60056 R15 2.19841 -0.00000 0.00004 -0.00002 0.00001 2.19843 R16 2.04405 0.00000 -0.00001 0.00001 0.00000 2.04405 R17 2.04215 0.00000 -0.00002 0.00002 0.00000 2.04215 R18 2.93707 -0.00000 0.00015 -0.00012 0.00003 2.93710 R19 2.06074 0.00001 -0.00005 0.00005 -0.00000 2.06074 R20 2.06190 0.00000 -0.00005 0.00004 -0.00001 2.06189 R21 2.95335 -0.00002 0.00022 -0.00015 0.00007 2.95342 R22 2.87285 -0.00002 0.00007 -0.00012 -0.00005 2.87280 R23 2.89702 -0.00002 0.00001 -0.00006 -0.00005 2.89697 R24 2.83820 -0.00002 0.00001 -0.00004 -0.00003 2.83817 R25 2.06555 -0.00000 -0.00007 0.00005 -0.00002 2.06554 R26 2.06435 -0.00000 0.00000 -0.00001 -0.00001 2.06434 R27 2.06534 0.00001 -0.00004 0.00005 0.00001 2.06535 R28 2.06567 -0.00000 0.00001 -0.00002 -0.00000 2.06567 R29 2.59183 0.00000 0.00001 -0.00001 0.00000 2.59183 R30 2.04290 -0.00000 0.00001 -0.00001 -0.00000 2.04290 R31 2.77178 -0.00000 0.00002 -0.00000 0.00002 2.77180 R32 2.70028 0.00001 -0.00008 0.00007 -0.00002 2.70026 R33 2.65169 -0.00001 0.00008 -0.00008 -0.00000 2.65168 R34 2.65129 -0.00001 0.00011 -0.00010 0.00001 2.65129 R35 2.61886 0.00001 -0.00002 0.00004 0.00002 2.61887 R36 2.05118 -0.00000 -0.00002 0.00001 -0.00001 2.05117 R37 2.65143 -0.00001 0.00010 -0.00010 -0.00001 2.65142 R38 2.05056 -0.00000 0.00000 -0.00001 -0.00001 2.05055 R39 2.64973 -0.00001 0.00006 -0.00006 -0.00000 2.64973 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 2.63571 0.00000 0.00004 -0.00002 0.00001 2.63572 R44 2.63935 -0.00000 -0.00002 -0.00001 -0.00003 2.63932 R45 2.62201 -0.00001 0.00002 -0.00003 -0.00002 2.62200 R46 2.04654 0.00000 0.00001 -0.00000 0.00001 2.04655 R47 2.62250 0.00000 0.00005 -0.00003 0.00003 2.62253 R48 2.63028 -0.00000 -0.00004 0.00002 -0.00002 2.63026 R49 2.04970 -0.00000 0.00002 -0.00001 0.00001 2.04971 R50 2.62008 0.00001 0.00001 0.00001 0.00002 2.62010 R51 2.05018 -0.00000 -0.00001 0.00000 -0.00001 2.05017 A1 1.56445 -0.00001 -0.00001 -0.00000 -0.00001 1.56444 A2 1.85043 0.00000 0.00009 -0.00006 0.00003 1.85046 A3 1.91563 -0.00001 0.00006 -0.00009 -0.00003 1.91560 A4 2.11250 -0.00000 -0.00012 0.00006 -0.00006 2.11244 A5 2.25102 0.00002 0.00006 0.00001 0.00007 2.25109 A6 1.78638 0.00002 -0.00010 0.00014 0.00004 1.78642 A7 1.78447 0.00001 -0.00009 0.00010 0.00002 1.78449 A8 1.96123 -0.00000 -0.00009 0.00009 0.00000 1.96123 A9 2.01070 -0.00001 0.00012 -0.00015 -0.00003 2.01067 A10 2.12140 0.00001 -0.00008 0.00011 0.00003 2.12143 A11 2.15106 0.00000 -0.00004 0.00004 0.00000 2.15106 A12 1.92755 0.00000 0.00001 -0.00000 0.00000 1.92755 A13 2.14385 -0.00000 -0.00007 -0.00000 -0.00007 2.14378 A14 2.21175 0.00000 0.00006 0.00001 0.00007 2.21182 A15 1.94249 0.00002 -0.00003 0.00004 0.00001 1.94250 A16 1.90269 -0.00000 0.00013 -0.00011 0.00003 1.90272 A17 1.86647 -0.00001 0.00004 -0.00005 -0.00001 1.86646 A18 1.93480 -0.00001 0.00002 -0.00007 -0.00004 1.93476 A19 1.91783 -0.00001 -0.00000 0.00006 0.00005 1.91788 A20 1.89779 0.00000 -0.00016 0.00012 -0.00004 1.89775 A21 1.91668 0.00001 0.00000 0.00004 0.00005 1.91673 A22 1.93043 -0.00002 -0.00005 -0.00005 -0.00010 1.93033 A23 1.87349 0.00000 -0.00001 0.00001 0.00000 1.87350 A24 1.91048 -0.00000 0.00006 -0.00004 0.00002 1.91049 A25 1.90221 -0.00000 -0.00006 0.00001 -0.00005 1.90216 A26 1.93010 0.00001 0.00005 0.00003 0.00008 1.93017 A27 1.93976 0.00000 -0.00007 0.00002 -0.00005 1.93971 A28 1.91431 -0.00003 -0.00020 0.00005 -0.00015 1.91416 A29 1.88999 0.00001 0.00021 -0.00015 0.00005 1.89004 A30 1.91396 0.00002 0.00024 -0.00008 0.00016 1.91412 A31 1.90932 -0.00001 -0.00008 0.00008 -0.00000 1.90932 A32 1.89583 0.00001 -0.00010 0.00009 -0.00001 1.89582 A33 1.92133 0.00001 0.00012 -0.00002 0.00010 1.92142 A34 1.92879 0.00000 -0.00010 0.00007 -0.00004 1.92875 A35 1.92835 -0.00001 -0.00003 -0.00005 -0.00008 1.92827 A36 1.89765 -0.00000 0.00001 -0.00000 0.00001 1.89766 A37 1.89451 0.00000 0.00003 -0.00001 0.00002 1.89453 A38 1.89242 0.00000 -0.00003 0.00002 -0.00001 1.89241 A39 1.98203 0.00001 0.00004 -0.00004 -0.00000 1.98203 A40 2.15597 -0.00002 -0.00006 -0.00007 -0.00013 2.15585 A41 2.14518 0.00001 0.00002 0.00011 0.00013 2.14531 A42 1.92647 0.00000 -0.00002 0.00004 0.00002 1.92648 A43 2.10819 -0.00000 0.00001 -0.00000 0.00001 2.10820 A44 2.24822 -0.00000 0.00002 -0.00004 -0.00002 2.24820 A45 1.99049 -0.00000 0.00009 -0.00009 -0.00000 1.99049 A46 2.08373 -0.00000 -0.00007 0.00007 0.00000 2.08373 A47 2.20890 0.00000 -0.00002 0.00002 0.00000 2.20890 A48 2.11558 0.00001 0.00000 0.00003 0.00003 2.11561 A49 2.08942 -0.00000 -0.00006 0.00005 -0.00001 2.08941 A50 2.07818 -0.00000 0.00005 -0.00007 -0.00002 2.07817 A51 2.10694 0.00000 -0.00004 0.00005 0.00001 2.10695 A52 2.09787 -0.00000 0.00006 -0.00006 0.00000 2.09788 A53 2.07821 -0.00000 -0.00002 0.00001 -0.00001 2.07820 A54 2.08858 0.00000 -0.00005 0.00005 -0.00000 2.08858 A55 2.10153 -0.00000 -0.00005 0.00005 -0.00000 2.10152 A56 2.09303 -0.00000 0.00011 -0.00010 0.00000 2.09304 A57 2.09246 0.00000 -0.00005 0.00005 -0.00000 2.09246 A58 2.09346 0.00000 -0.00007 0.00007 -0.00000 2.09346 A59 2.09726 -0.00001 0.00012 -0.00011 0.00001 2.09727 A60 2.08823 0.00000 -0.00009 0.00007 -0.00001 2.08822 A61 2.09302 -0.00000 0.00010 -0.00010 0.00001 2.09303 A62 2.10193 0.00000 -0.00002 0.00002 0.00001 2.10193 A63 2.10713 0.00000 0.00000 0.00002 0.00002 2.10715 A64 2.08256 -0.00001 0.00002 -0.00006 -0.00004 2.08252 A65 2.09346 0.00000 -0.00002 0.00004 0.00002 2.09348 A66 2.10016 -0.00001 0.00003 -0.00003 -0.00000 2.10016 A67 2.13670 0.00001 0.00002 -0.00002 -0.00000 2.13669 A68 2.04571 0.00000 -0.00005 0.00004 -0.00000 2.04571 A69 2.09382 0.00000 0.00004 -0.00002 0.00002 2.09383 A70 2.08744 0.00000 -0.00000 0.00001 0.00001 2.08745 A71 2.10192 -0.00000 -0.00004 0.00001 -0.00003 2.10189 A72 2.07048 -0.00000 0.00001 0.00001 0.00001 2.07049 A73 2.07698 -0.00000 0.00005 -0.00003 0.00002 2.07700 A74 2.13572 0.00000 -0.00006 0.00002 -0.00003 2.13569 A75 2.06328 -0.00000 0.00004 -0.00002 0.00002 2.06330 A76 2.10041 0.00000 -0.00002 0.00000 -0.00002 2.10039 A77 2.11950 -0.00000 -0.00002 0.00001 -0.00000 2.11950 A78 2.08232 0.00000 -0.00003 0.00002 -0.00001 2.08231 A79 2.11931 -0.00000 -0.00001 0.00000 -0.00000 2.11930 A80 2.08156 0.00000 0.00003 -0.00002 0.00002 2.08157 A81 2.08323 0.00001 -0.00002 0.00002 0.00000 2.08324 A82 2.05438 -0.00000 -0.00004 0.00003 -0.00001 2.05437 A83 2.14552 -0.00000 0.00005 -0.00005 0.00000 2.14552 A84 3.14168 -0.00001 -0.00002 -0.00012 -0.00014 3.14154 A85 3.14125 0.00005 0.00008 0.00123 0.00131 3.14256 D1 0.00084 -0.00001 0.00000 -0.00016 -0.00016 0.00068 D2 3.14045 0.00000 0.00026 -0.00022 0.00004 3.14049 D3 0.00740 0.00001 -0.00002 0.00016 0.00014 0.00754 D4 -3.10978 0.00000 0.00005 0.00002 0.00006 -3.10971 D5 1.28414 -0.00000 0.00009 -0.00033 -0.00024 1.28390 D6 -0.82633 0.00001 0.00004 -0.00028 -0.00023 -0.82656 D7 -2.93343 -0.00000 0.00002 -0.00029 -0.00027 -2.93370 D8 0.00834 0.00000 0.00005 0.00001 0.00006 0.00840 D9 3.06176 0.00000 0.00002 -0.00017 -0.00015 3.06160 D10 -0.00991 -0.00000 -0.00004 -0.00002 -0.00005 -0.00997 D11 3.13967 0.00000 0.00010 -0.00005 0.00005 3.13972 D12 -3.05429 0.00000 0.00001 0.00018 0.00019 -3.05411 D13 0.09529 0.00001 0.00014 0.00014 0.00029 0.09558 D14 -1.55500 0.00001 0.00042 -0.00010 0.00032 -1.55468 D15 2.58871 0.00000 0.00032 0.00003 0.00035 2.58906 D16 0.53978 0.00001 0.00042 -0.00004 0.00039 0.54017 D17 1.47978 0.00000 0.00039 -0.00032 0.00006 1.47984 D18 -0.65969 -0.00000 0.00029 -0.00020 0.00009 -0.65960 D19 -2.70863 0.00000 0.00039 -0.00026 0.00013 -2.70850 D20 -0.00439 -0.00000 -0.00004 -0.00000 -0.00005 -0.00444 D21 3.12929 -0.00000 0.00002 -0.00004 -0.00002 3.12927 D22 -0.00126 0.00000 0.00002 -0.00001 0.00001 -0.00125 D23 -3.13480 0.00000 -0.00004 0.00003 -0.00001 -3.13481 D24 0.00661 0.00000 0.00001 0.00002 0.00002 0.00664 D25 3.13983 -0.00000 -0.00013 0.00005 -0.00008 3.13975 D26 -0.00891 0.00000 0.00001 0.00011 0.00013 -0.00879 D27 3.13464 -0.00000 -0.00024 0.00017 -0.00007 3.13458 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 0.94475 0.00000 -0.00010 0.00008 -0.00002 0.94473 D31 3.06720 -0.00002 -0.00011 0.00001 -0.00010 3.06710 D32 -1.10303 -0.00000 -0.00005 0.00003 -0.00002 -1.10305 D33 3.06562 0.00001 0.00007 -0.00007 -0.00000 3.06561 D34 -1.09512 -0.00001 0.00005 -0.00014 -0.00009 -1.09520 D35 1.01784 0.00000 0.00011 -0.00012 -0.00001 1.01783 D36 -1.11936 0.00001 -0.00012 0.00008 -0.00004 -1.11941 D37 1.00309 -0.00001 -0.00013 0.00001 -0.00012 1.00297 D38 3.11604 0.00000 -0.00008 0.00003 -0.00005 3.11600 D39 -1.04048 -0.00000 0.00008 0.00001 0.00010 -1.04038 D40 1.07885 0.00000 0.00021 -0.00004 0.00017 1.07901 D41 -3.13811 -0.00000 0.00009 0.00000 0.00010 -3.13801 D42 3.12855 0.00000 0.00007 0.00002 0.00009 3.12864 D43 -1.03531 0.00001 0.00019 -0.00003 0.00016 -1.03515 D44 1.03093 0.00000 0.00008 0.00001 0.00009 1.03102 D45 1.03258 -0.00000 0.00008 0.00001 0.00009 1.03267 D46 -3.13128 0.00000 0.00020 -0.00004 0.00016 -3.13112 D47 -1.06504 -0.00000 0.00009 0.00000 0.00009 -1.06496 D48 -0.03420 -0.00001 0.00002 -0.00022 -0.00021 -0.03440 D49 -3.13693 -0.00001 -0.00006 -0.00003 -0.00008 -3.13701 D50 2.04076 0.00000 -0.00001 -0.00016 -0.00017 2.04059 D51 -1.06197 0.00000 -0.00009 0.00004 -0.00005 -1.06202 D52 -2.14150 0.00000 0.00005 -0.00018 -0.00013 -2.14164 D53 1.03895 0.00001 -0.00002 0.00002 -0.00001 1.03894 D54 1.00573 -0.00001 0.00030 -0.00002 0.00028 1.00601 D55 3.10218 -0.00001 0.00032 0.00001 0.00034 3.10251 D56 -1.08654 -0.00001 0.00020 0.00004 0.00025 -1.08629 D57 -1.11380 0.00001 0.00043 -0.00003 0.00040 -1.11341 D58 0.98265 0.00001 0.00046 -0.00001 0.00045 0.98309 D59 3.07712 0.00001 0.00033 0.00003 0.00036 3.07748 D60 3.09186 -0.00000 0.00046 -0.00015 0.00032 3.09218 D61 -1.09488 0.00000 0.00049 -0.00012 0.00037 -1.09451 D62 0.99959 -0.00000 0.00037 -0.00008 0.00028 0.99988 D63 2.33877 -0.00000 -0.00024 -0.00018 -0.00042 2.33835 D64 -0.80498 0.00000 0.00003 -0.00024 -0.00021 -0.80519 D65 -1.80965 -0.00000 -0.00030 -0.00018 -0.00048 -1.81013 D66 1.32978 0.00000 -0.00003 -0.00024 -0.00026 1.32951 D67 0.27616 0.00000 -0.00032 -0.00007 -0.00039 0.27577 D68 -2.86759 0.00001 -0.00005 -0.00013 -0.00018 -2.86777 D69 -0.01403 -0.00000 0.00003 -0.00014 -0.00011 -0.01414 D70 3.14004 -0.00000 0.00002 -0.00012 -0.00010 3.13994 D71 3.10064 0.00000 -0.00004 0.00002 -0.00002 3.10062 D72 -0.02848 0.00000 -0.00005 0.00004 -0.00001 -0.02849 D73 2.85333 0.00001 0.00026 0.00022 0.00048 2.85381 D74 -0.28611 0.00001 0.00031 0.00016 0.00046 -0.28565 D75 -0.30134 0.00001 0.00028 0.00020 0.00047 -0.30087 D76 2.84240 0.00001 0.00032 0.00013 0.00045 2.84286 D77 3.13295 0.00000 0.00000 0.00001 0.00001 3.13296 D78 -0.02838 0.00000 0.00009 -0.00005 0.00004 -0.02834 D79 -0.01078 0.00000 -0.00004 0.00007 0.00003 -0.01075 D80 3.11107 0.00000 0.00005 0.00002 0.00006 3.11113 D81 -3.13636 0.00000 -0.00002 0.00002 -0.00000 -3.13636 D82 -0.00362 -0.00000 0.00000 -0.00001 -0.00001 -0.00362 D83 0.00734 -0.00000 0.00002 -0.00004 -0.00002 0.00732 D84 3.14008 -0.00000 0.00004 -0.00007 -0.00003 3.14006 D85 0.00689 0.00000 0.00003 -0.00004 -0.00001 0.00689 D86 3.13846 -0.00000 0.00006 -0.00007 -0.00002 3.13844 D87 -3.11518 -0.00000 -0.00005 0.00002 -0.00003 -3.11521 D88 0.01639 -0.00000 -0.00003 -0.00001 -0.00004 0.01634 D89 3.13839 -0.00000 0.00001 -0.00007 -0.00006 3.13833 D90 0.00053 -0.00000 -0.00001 -0.00003 -0.00004 0.00049 D91 0.00677 -0.00000 -0.00001 -0.00004 -0.00005 0.00672 D92 -3.13109 -0.00000 -0.00003 0.00000 -0.00003 -3.13112 D93 3.14141 0.00000 -0.00003 0.00010 0.00007 3.14149 D94 0.00372 0.00000 -0.00001 0.00005 0.00004 0.00377 D95 -0.00391 0.00000 -0.00001 0.00006 0.00005 -0.00386 D96 3.14158 0.00000 0.00002 0.00001 0.00002 -3.14158 D97 -0.00008 -0.00000 -0.00000 -0.00002 -0.00002 -0.00011 D98 -3.13277 -0.00000 -0.00002 0.00000 -0.00002 -3.13279 D99 3.13758 0.00000 -0.00002 0.00003 0.00001 3.13759 D100 0.00490 0.00000 -0.00004 0.00005 0.00001 0.00491 D101 -3.10371 0.00000 0.00005 0.00008 0.00013 -3.10358 D102 0.03223 0.00000 0.00008 0.00006 0.00013 0.03236 D103 0.00100 0.00000 0.00012 -0.00011 0.00001 0.00101 D104 3.13694 0.00000 0.00015 -0.00013 0.00002 3.13695 D105 -0.02763 0.00000 0.00010 -0.00020 -0.00010 -0.02773 D106 3.10261 -0.00000 -0.00009 -0.00004 -0.00013 3.10247 D107 -3.13151 0.00000 0.00003 -0.00001 0.00002 -3.13149 D108 -0.00127 -0.00000 -0.00016 0.00015 -0.00001 -0.00129 D109 3.13924 -0.00000 -0.00005 0.00004 -0.00001 3.13924 D110 0.00004 0.00000 -0.00002 0.00001 -0.00002 0.00002 D111 0.00335 -0.00000 -0.00007 0.00006 -0.00001 0.00334 D112 -3.13585 0.00000 -0.00005 0.00003 -0.00002 -3.13587 D113 -3.14006 0.00000 -0.00002 0.00003 0.00001 -3.14005 D114 0.00099 0.00000 0.00000 -0.00002 -0.00002 0.00097 D115 -0.00086 -0.00000 -0.00004 0.00006 0.00002 -0.00085 D116 3.14018 -0.00000 -0.00002 0.00001 -0.00001 3.14017 D117 0.00060 0.00000 0.00001 -0.00002 -0.00002 0.00059 D118 3.14115 -0.00000 -0.00002 -0.00001 -0.00003 3.14112 D119 -3.14044 0.00000 -0.00002 0.00003 0.00001 -3.14043 D120 0.00011 -0.00000 -0.00004 0.00004 -0.00001 0.00011 D121 3.13088 -0.00000 -0.00009 0.00007 -0.00002 3.13086 D122 0.00047 0.00000 0.00010 -0.00008 0.00002 0.00049 D123 -0.00969 -0.00000 -0.00007 0.00006 -0.00000 -0.00969 D124 -3.14010 0.00000 0.00012 -0.00009 0.00003 -3.14007 Item Value Threshold Converged? Maximum Force 0.000054 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.001716 0.000006 NO RMS Displacement 0.000359 0.000004 NO Predicted change in Energy=-7.995282D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995302 7.984242 6.706251 2 9 0 -2.014231 10.796640 2.824433 3 9 0 2.463713 9.476517 0.054216 4 8 0 1.049494 8.394353 4.507456 5 7 0 1.082967 11.160319 5.095267 6 7 0 2.108822 10.876229 5.924156 7 7 0 2.700204 12.490941 4.453480 8 7 0 -0.529278 7.361404 6.476656 9 7 0 3.814333 4.263203 11.912762 10 6 0 3.050890 11.700972 5.501134 11 6 0 1.453506 12.115473 4.224213 12 6 0 -0.144371 10.404145 5.144722 13 6 0 -0.083886 9.167683 4.204944 14 6 0 -1.387401 8.321902 4.372591 15 6 0 -1.376143 7.099639 3.447351 16 6 0 -1.519522 7.874174 5.800095 17 6 0 -2.201370 7.296546 8.061913 18 6 0 -0.888105 7.035608 7.764645 19 6 0 3.015731 4.735949 11.211229 20 6 0 0.111752 6.450448 8.664260 21 6 0 -0.089464 6.418142 10.052593 22 6 0 0.857552 5.853563 10.892228 23 6 0 2.034288 5.315631 10.349519 24 6 0 2.251228 5.349655 8.964645 25 6 0 1.294631 5.913545 8.134209 26 6 0 0.063014 9.644603 2.768963 27 6 0 1.203767 9.323638 2.033412 28 6 0 1.350601 9.800620 0.738773 29 6 0 0.394099 10.599756 0.128509 30 6 0 -0.749384 10.926323 0.851772 31 6 0 -0.893930 10.448246 2.145188 32 1 0 4.024211 11.737406 5.971578 33 1 0 0.791962 12.501937 3.462090 34 1 0 0.850332 7.942082 5.352387 35 1 0 -2.242285 8.956516 4.125280 36 1 0 -2.739544 7.104089 8.979525 37 1 0 -0.984856 6.853622 10.484791 38 1 0 0.698113 5.833903 11.965376 39 1 0 3.162799 4.932422 8.549096 40 1 0 1.453705 5.935096 7.061459 41 1 0 1.972772 8.706281 2.481028 42 1 0 0.543227 10.955723 -0.885166 43 1 0 -1.529919 11.547835 0.425739 44 1 0 -0.975054 11.056902 4.874441 45 1 0 -0.276033 10.078979 6.177895 46 1 0 -0.497872 6.482836 3.651148 47 1 0 -2.273230 6.494607 3.601240 48 1 0 -1.345885 7.412668 2.400464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892913 0.000000 3 F 8.733687 5.428518 0.000000 4 O 4.622041 4.241457 4.796086 0.000000 5 N 5.414333 3.857665 5.491252 2.827934 0.000000 6 N 5.918390 5.158893 6.044943 3.047773 1.349126 7 N 7.604216 5.267859 5.338184 4.416989 2.190412 8 N 2.553804 5.229213 7.394554 2.727133 4.351934 9 N 9.344785 12.619654 13.024129 8.919040 10.075158 10 C 7.198807 5.799826 5.912858 3.990828 2.080806 11 C 6.558923 3.965338 5.037210 3.753690 1.344751 12 C 4.052420 3.005689 5.794467 2.422950 1.442429 13 C 4.016642 2.878462 4.879978 1.405028 2.474837 14 C 2.854002 2.985638 5.900218 2.441700 3.831656 15 C 3.744947 3.803025 5.648664 2.946833 5.025134 16 C 1.735269 4.200012 7.172781 2.922558 4.250703 17 C 1.714955 6.302132 9.520424 4.940390 5.875082 18 C 2.541728 6.310247 8.754624 4.026134 5.293764 19 C 8.184054 11.505252 12.134935 7.886100 9.078166 20 C 3.979963 7.583717 9.424525 4.683710 5.988643 21 C 4.700486 8.667310 10.762895 5.995930 6.959736 22 C 6.075086 9.887894 11.539846 6.874428 7.862393 23 C 6.759560 10.151791 11.112634 6.676679 7.916599 24 C 6.290268 9.250188 9.822010 5.529998 7.078187 25 C 4.972964 7.936429 8.907739 4.400890 6.067010 26 C 5.254744 2.375965 3.627872 2.357675 2.957937 27 C 6.423518 3.626425 2.351181 2.647313 3.572526 28 C 7.602427 4.082172 1.346358 4.033761 4.571592 29 C 7.848289 3.620334 2.355948 4.946567 5.045538 30 C 6.926392 2.346923 3.614143 4.796964 4.628122 31 C 5.593780 1.355664 4.073105 3.684520 3.621897 32 H 7.993719 6.874034 6.523952 4.708354 3.122799 33 H 6.728857 3.345050 4.854022 4.246335 2.133516 34 H 4.077208 4.769148 5.747008 0.978837 3.236862 35 H 2.858979 2.265009 6.244228 3.361235 4.105474 36 H 2.451092 7.214303 10.600162 6.001749 6.793529 37 H 4.426913 8.676870 11.294649 6.499304 7.202117 38 H 6.776700 10.749065 12.580211 7.893031 8.701564 39 H 7.115608 9.693423 9.659219 5.725895 7.418985 40 H 4.911093 7.322129 7.916011 3.568510 5.595205 41 H 6.561677 4.514833 2.593010 2.248589 3.694361 42 H 8.887097 4.508550 2.599760 5.991435 6.008224 43 H 7.368268 2.559802 4.514142 5.766995 5.364870 44 H 4.108305 2.313040 6.128401 3.364914 2.072416 45 H 3.472968 3.844746 6.735622 2.717600 2.046524 46 H 4.221970 4.646687 5.538142 2.604132 5.144256 47 H 3.518735 4.379269 6.626597 3.933289 5.938438 48 H 4.646190 3.475299 4.927209 3.337809 5.215954 6 7 8 9 10 6 N 0.000000 7 N 2.262723 0.000000 8 N 4.429315 6.390223 0.000000 9 N 9.083187 11.161445 7.616892 0.000000 10 C 1.321605 1.358165 5.709737 9.849479 0.000000 11 C 2.203399 1.322042 5.621931 11.240348 2.086617 12 C 2.430485 3.595016 3.343722 9.959361 3.466768 13 C 3.268453 4.342462 2.936272 9.932799 4.233731 14 C 4.599513 5.839173 2.466987 10.019244 5.691235 15 C 5.704575 6.833377 3.156326 10.327129 6.707378 16 C 4.710903 6.397968 1.304321 8.879968 5.968452 17 C 5.996823 8.001747 2.305024 7.760083 7.317294 18 C 5.207623 7.321232 1.376160 6.856094 6.511895 19 C 8.153446 10.291095 6.471188 1.163358 9.006552 20 C 5.575302 7.805018 2.454866 5.389426 6.797933 21 C 6.461502 8.718441 3.724313 4.831524 7.647607 22 C 7.174580 9.429084 4.867664 3.509030 8.250262 23 C 7.107014 9.310843 5.075049 2.592276 8.081639 24 C 6.309348 8.458732 4.238919 3.509283 7.278365 25 C 5.493221 7.667173 2.858395 4.832183 6.596351 26 C 3.956953 4.230131 4.394406 11.253485 4.541015 27 C 4.285738 4.257682 5.157153 11.402833 4.592240 28 C 5.349769 4.781036 6.512067 12.711844 5.402074 29 C 6.050308 5.253577 7.185995 13.810088 6.093957 30 C 5.822450 5.226853 6.663064 13.695626 6.054646 31 C 4.845646 4.734830 5.331340 12.483109 5.328536 32 H 2.100617 2.150682 6.335516 9.550153 1.081666 33 H 3.230915 2.150433 6.103963 12.182993 3.146744 34 H 3.243445 4.992212 1.872029 8.084427 4.358191 35 H 5.084622 6.085070 3.317793 10.924957 6.119045 36 H 6.860829 8.893487 3.349005 7.721905 8.170658 37 H 6.822874 9.040782 4.065776 5.637516 8.038711 38 H 7.994467 10.234897 5.828018 3.490085 9.041266 39 H 6.582554 8.609255 4.881228 3.490931 7.424006 40 H 5.112479 7.164805 2.511687 5.648268 6.183118 41 H 4.072139 4.329363 4.902448 10.587251 4.387660 42 H 6.987436 5.959076 8.262313 14.808001 6.901347 43 H 6.627524 5.916594 7.425704 14.614328 6.838632 44 H 3.262642 3.967518 4.052471 10.891765 4.125021 45 H 2.527355 4.201090 2.745652 9.134717 3.762616 46 H 5.591361 6.853375 2.959116 9.579987 6.576101 47 H 6.617925 7.836925 3.472856 10.541299 7.685187 48 H 6.028903 6.809888 4.157502 11.270794 6.880068 11 12 13 14 15 11 C 0.000000 12 C 2.515788 0.000000 13 C 3.324668 1.554246 0.000000 14 C 4.741725 2.545004 1.562883 0.000000 15 C 5.811112 3.913833 2.553563 1.533011 0.000000 16 C 5.413956 2.953186 2.505737 1.501893 2.481101 17 C 7.162968 4.732697 4.781328 3.914715 4.691902 18 C 6.619881 4.331764 4.226581 3.661951 4.345263 19 C 10.281844 8.883535 8.850758 8.888960 9.227859 20 C 7.321668 5.299478 5.225623 4.916119 5.463645 21 C 8.295201 6.322851 6.461812 6.129549 6.763816 22 C 9.166739 7.399018 7.522597 7.323809 7.871994 23 C 9.170307 7.597989 7.555181 7.514605 7.902762 24 C 8.299660 6.773373 6.533364 6.569691 6.830871 25 C 7.333296 5.583301 5.284775 5.209919 5.523268 26 C 3.186914 2.502827 1.520222 2.534732 3.001371 27 C 3.557573 3.558823 2.529412 3.631719 3.687999 28 C 4.185383 4.691649 3.804301 4.784129 4.697534 29 C 4.493833 5.048822 4.347025 5.135620 5.138024 30 C 4.200020 4.366707 3.844407 4.425634 4.666194 31 C 3.551401 3.092085 2.557070 3.118682 3.625097 32 H 3.131253 4.454027 5.157610 6.596058 7.552777 33 H 1.080660 2.847578 3.526498 4.801180 5.821144 34 H 4.365065 2.663515 1.921324 2.472189 3.048945 35 H 4.862887 2.745202 2.170167 1.093035 2.158190 36 H 8.081375 5.686036 5.840168 4.953302 5.697704 37 H 8.533904 6.467532 6.753007 6.298959 7.052602 38 H 9.997717 8.253376 8.482330 8.257718 8.857843 39 H 8.557016 7.243403 6.881137 7.045289 7.164260 40 H 6.800517 5.118606 4.579682 4.582439 4.735608 41 H 3.864056 3.802670 2.722980 3.875115 3.838009 42 H 5.317836 6.093978 5.431351 6.189373 6.109342 43 H 4.863275 5.049412 4.694520 5.099469 5.379612 44 H 2.727870 1.090495 2.193526 2.811069 4.225801 45 H 3.309907 1.091107 2.181723 2.753467 4.188386 46 H 5.988562 4.210984 2.772449 2.166542 1.092401 47 H 6.772799 4.711568 3.507567 2.172253 1.092937 48 H 5.768799 4.233619 2.815825 2.172030 1.093104 16 17 18 19 20 16 C 0.000000 17 C 2.431952 0.000000 18 C 2.227407 1.371540 0.000000 19 C 7.726406 6.610067 5.692741 0.000000 20 C 3.590473 2.535594 1.466776 4.226068 0.000000 21 C 4.716868 3.032251 2.500759 3.716779 1.403211 22 C 5.971865 4.410202 3.771779 2.451236 2.424114 23 C 6.314505 5.205570 4.263833 1.428918 2.797151 24 C 5.532281 4.942766 3.760033 2.451171 2.424734 25 C 4.148688 3.760311 2.481922 3.717118 1.403005 26 C 3.850532 6.217405 5.715621 10.202220 6.705187 27 C 4.868793 7.214352 6.515984 10.419329 7.308615 28 C 6.129092 8.515589 7.875276 11.751420 8.693200 29 C 6.577053 8.977001 8.523953 12.809523 9.495026 30 C 5.864693 8.201809 7.933771 12.641803 9.044887 31 C 4.513929 6.830098 6.574529 11.406528 7.713111 32 H 6.759212 7.927711 7.032271 8.802918 7.107024 33 H 5.676743 7.564026 7.156490 11.193966 8.009105 34 H 2.412730 4.131722 3.108512 7.020988 3.706612 35 H 2.121050 4.272499 4.332283 9.781134 5.694226 36 H 3.491455 1.081057 2.215502 6.611488 2.942197 37 H 4.824290 2.747076 2.727943 4.584424 2.163199 38 H 6.862311 5.077731 4.648260 2.673124 3.409005 39 H 6.175358 5.882239 4.631260 2.673421 3.409773 40 H 3.767114 4.026665 2.681357 4.593307 2.152998 41 H 4.889245 7.110350 6.236375 9.647161 6.839922 42 H 7.644840 10.048512 9.603918 13.824674 10.567648 43 H 6.509960 8.765583 8.638961 13.542212 9.826070 44 H 3.359023 5.079774 4.952943 9.799781 6.063274 45 H 2.559328 3.872774 3.486333 8.044758 4.415725 46 H 2.756368 4.797799 4.168777 8.517737 5.050147 47 H 2.703007 4.532755 4.420996 9.432811 5.596808 48 H 3.435204 5.726896 5.396868 10.189117 6.502747 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411228 1.403072 0.000000 24 C 2.793589 2.431426 1.402175 0.000000 25 C 2.418789 2.793082 2.410849 1.386605 0.000000 26 C 7.967721 8.999484 8.949344 7.849926 6.650079 27 C 8.626797 9.520499 9.268846 8.058021 6.989758 28 C 10.013101 10.904815 10.627746 9.396126 8.354936 29 C 10.779944 11.772798 11.622445 10.444606 9.320020 30 C 10.267147 11.363357 11.376989 10.291822 9.074130 31 C 8.911564 10.034416 10.110848 9.077039 7.824429 32 H 7.865849 8.298201 8.022802 7.273601 6.785642 33 H 9.012447 9.970563 10.031103 9.141264 8.092483 34 H 5.029667 5.920456 5.768130 4.661716 3.471440 35 H 6.797869 8.064049 8.383691 7.524664 6.151501 36 H 2.940225 4.261613 5.278725 5.290186 4.290282 37 H 1.085432 2.135553 3.391009 3.878788 3.406617 38 H 2.149500 1.085106 2.159853 3.413363 3.878147 39 H 3.878799 3.413639 2.159145 1.085230 2.150531 40 H 3.400234 3.877736 3.395902 2.144971 1.084694 41 H 8.174167 8.951536 8.568164 7.306283 6.341743 42 H 11.858520 12.838919 12.659069 11.461415 10.360371 43 H 11.002953 12.152042 12.248483 11.208364 9.957098 44 H 7.008255 8.163758 8.484976 7.727311 6.498591 45 H 5.333838 6.431492 6.740142 6.043139 4.862612 46 H 6.414787 7.393673 7.255507 6.088917 4.861584 47 H 6.811361 7.960605 8.092216 7.109694 5.797851 48 H 7.818105 8.910443 8.888791 7.764260 6.488107 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409127 1.387502 0.000000 29 C 2.827354 2.431604 1.387782 0.000000 30 C 2.445080 2.789207 2.385354 1.391872 0.000000 31 C 1.396667 2.382765 2.726782 2.397700 1.386498 32 H 5.507055 5.412054 6.187211 6.972333 7.046807 33 H 3.029216 3.508887 3.876293 3.858672 3.416441 34 H 3.192574 3.612369 4.998986 5.878800 5.632080 35 H 2.761787 4.047959 5.008969 5.062108 4.101798 36 H 7.271838 8.290029 9.586999 10.018976 9.199488 37 H 8.271736 9.072863 10.446244 11.098991 10.461233 38 H 9.974909 10.539348 11.924647 12.763903 12.310166 39 H 8.076092 8.097822 9.380008 10.520963 10.510986 40 H 5.841232 6.068438 7.411428 8.423041 8.265964 41 H 2.147215 1.082986 2.149448 3.407610 3.872105 42 H 3.911814 3.408535 2.150184 1.084660 2.165331 43 H 3.413271 3.873590 3.383511 2.165420 1.084903 44 H 2.739564 3.977802 4.908224 4.960588 4.031109 45 H 3.453180 4.465096 5.683966 6.108629 5.413837 46 H 3.330107 3.685485 4.786070 5.491232 5.257788 47 H 4.009140 4.748791 5.679400 6.002229 5.433396 48 H 2.665019 3.207376 3.966682 4.283323 3.885876 31 32 33 34 35 31 C 0.000000 32 H 6.363279 0.000000 33 H 2.965486 4.162869 0.000000 34 H 4.428254 4.986119 4.936487 0.000000 35 H 2.822071 7.100081 4.713436 3.478384 0.000000 36 H 7.829293 8.732912 8.488249 5.171612 5.219429 37 H 9.081771 8.325334 9.185797 5.558258 6.815179 38 H 10.966443 9.046541 10.806358 6.942566 8.936653 39 H 9.375041 7.327580 9.423166 4.962308 8.060919 40 H 7.074577 6.439111 7.517763 2.704252 5.604505 41 H 3.371233 5.057674 4.094362 3.176251 4.531323 42 H 3.392049 7.729374 4.620745 6.934220 6.071283 43 H 2.137775 7.851155 3.939653 6.552778 4.572636 44 H 2.797475 5.163279 2.684251 3.641782 2.564905 45 H 4.096447 4.613572 3.793011 2.552742 3.056026 46 H 4.260194 7.310550 6.158651 2.615582 3.063801 47 H 4.433263 8.530136 6.745575 3.862427 2.517256 48 H 3.079637 7.764931 5.621219 3.717190 2.482337 36 37 38 39 40 36 H 0.000000 37 H 2.325401 0.000000 38 H 4.727173 2.462589 0.000000 39 H 6.303892 4.963966 4.307936 0.000000 40 H 4.756980 4.302264 4.962819 2.477785 0.000000 41 H 8.185560 8.731559 9.991405 7.244282 5.378591 42 H 11.087100 12.183521 13.834502 11.495547 9.443755 43 H 9.714799 11.113831 13.068143 11.479295 9.188995 44 H 5.965725 7.010256 8.964406 8.254343 6.075757 45 H 4.771581 5.427220 7.243244 6.628364 4.576511 46 H 5.814005 6.861000 8.424838 6.308264 3.967228 47 H 5.432759 7.012280 8.900797 7.514793 5.116270 48 H 6.732128 8.111672 9.907471 8.017826 5.634341 41 42 43 44 45 41 H 0.000000 42 H 4.293582 0.000000 43 H 4.956559 2.523292 0.000000 44 H 4.465817 5.957221 4.509970 0.000000 45 H 4.539631 7.164265 6.067706 1.773121 0.000000 46 H 3.523771 6.455132 6.092831 4.758805 4.400671 47 H 4.916799 6.925447 6.014269 4.911297 4.845170 48 H 3.562781 5.188192 4.586176 4.420240 4.745818 46 47 48 46 H 0.000000 47 H 1.776099 0.000000 48 H 1.774239 1.773321 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327124 0.0737427 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 3134.8397878469 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7853812280 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= -0.000343 0.000030 0.000034 Rot= 1.000000 0.000001 -0.000003 0.000008 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40186800. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2777. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 2912 2775. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2777. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3113 1499. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368905 A.U. after 6 cycles NFock= 6 Conv=0.73D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003882 -0.000009983 0.000002244 2 9 0.000005327 0.000002155 -0.000005647 3 9 0.000010828 0.000001537 -0.000005584 4 8 0.000001256 -0.000002667 0.000000341 5 7 -0.000017474 0.000022759 0.000007645 6 7 0.000012401 -0.000000477 0.000000398 7 7 0.000001820 0.000001826 0.000001437 8 7 -0.000016507 0.000010572 -0.000020768 9 7 -0.000003430 0.000026105 -0.000008140 10 6 -0.000007335 -0.000000172 0.000005677 11 6 -0.000005243 -0.000016156 0.000007170 12 6 0.000002624 -0.000022253 -0.000016289 13 6 -0.000016387 0.000017652 -0.000011506 14 6 0.000016602 -0.000000432 0.000007703 15 6 0.000003894 0.000005745 0.000010607 16 6 0.000027195 -0.000017988 0.000001206 17 6 -0.000003451 0.000006724 -0.000005620 18 6 0.000008810 -0.000008612 0.000008480 19 6 0.000003998 -0.000042922 0.000016508 20 6 0.000002289 -0.000001180 -0.000003653 21 6 0.000001517 -0.000005864 -0.000014684 22 6 0.000006985 -0.000000115 -0.000011605 23 6 -0.000002545 0.000018755 0.000000237 24 6 -0.000006204 0.000007261 0.000004393 25 6 -0.000008252 0.000006099 0.000008071 26 6 0.000002606 -0.000007095 0.000000939 27 6 0.000008300 -0.000000050 0.000000824 28 6 -0.000022365 0.000004481 0.000016936 29 6 0.000014935 0.000001078 -0.000008370 30 6 0.000003701 -0.000002687 0.000001174 31 6 -0.000016099 0.000000012 0.000005317 32 1 -0.000001919 0.000006006 0.000001239 33 1 -0.000001671 0.000006566 -0.000000125 34 1 0.000000045 -0.000007436 0.000008739 35 1 -0.000001478 0.000002957 -0.000001565 36 1 -0.000001295 -0.000000469 -0.000000432 37 1 -0.000003026 -0.000002318 0.000001645 38 1 -0.000000006 -0.000000913 0.000000376 39 1 0.000001290 0.000002322 0.000002149 40 1 0.000001641 0.000000032 -0.000002121 41 1 0.000000468 0.000003472 -0.000000801 42 1 -0.000000310 0.000001134 0.000002861 43 1 -0.000001140 -0.000000675 -0.000001497 44 1 -0.000004860 0.000006724 -0.000007075 45 1 0.000003013 -0.000003908 0.000005300 46 1 0.000001185 0.000001292 -0.000000222 47 1 -0.000000648 -0.000007617 -0.000002327 48 1 0.000002798 -0.000001279 -0.000001586 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042922 RMS 0.000009150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033699 RMS 0.000005227 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= -4.52D-08 DEPred=-8.00D-08 R= 5.65D-01 Trust test= 5.65D-01 RLast= 2.40D-03 DXMaxT set to 6.31D-02 ITU= 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00200 0.00279 0.00354 0.00813 0.00897 Eigenvalues --- 0.01038 0.01152 0.01315 0.01599 0.01639 Eigenvalues --- 0.01802 0.01888 0.02048 0.02064 0.02125 Eigenvalues --- 0.02132 0.02155 0.02164 0.02170 0.02174 Eigenvalues --- 0.02191 0.02200 0.02204 0.02217 0.02221 Eigenvalues --- 0.02229 0.02241 0.02244 0.02260 0.02297 Eigenvalues --- 0.02371 0.02451 0.02509 0.02544 0.03091 Eigenvalues --- 0.04405 0.04522 0.04803 0.05076 0.05374 Eigenvalues --- 0.05560 0.05606 0.05635 0.05984 0.06304 Eigenvalues --- 0.06883 0.08306 0.08484 0.09403 0.12517 Eigenvalues --- 0.15066 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 0.16396 0.16703 Eigenvalues --- 0.18857 0.19398 0.20502 0.22026 0.22406 Eigenvalues --- 0.22638 0.22974 0.23225 0.23521 0.23711 Eigenvalues --- 0.24281 0.24427 0.24672 0.24966 0.24990 Eigenvalues --- 0.25031 0.25075 0.25235 0.25828 0.26115 Eigenvalues --- 0.26759 0.28223 0.29094 0.30058 0.30464 Eigenvalues --- 0.31214 0.33118 0.33986 0.34434 0.34497 Eigenvalues --- 0.34541 0.34604 0.34841 0.35020 0.35283 Eigenvalues --- 0.35360 0.35385 0.35395 0.35432 0.35449 Eigenvalues --- 0.35642 0.35886 0.35914 0.36148 0.36563 Eigenvalues --- 0.39353 0.41103 0.41566 0.41903 0.42333 Eigenvalues --- 0.43119 0.43692 0.44709 0.45376 0.46407 Eigenvalues --- 0.46570 0.46781 0.46885 0.47034 0.47337 Eigenvalues --- 0.47795 0.47867 0.48916 0.49824 0.52323 Eigenvalues --- 0.53101 0.53935 0.54328 0.56178 0.59765 Eigenvalues --- 0.64412 0.66025 1.26264 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-5.13177845D-08. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.72163 0.29208 0.13682 -0.12825 -0.03145 RFO-DIIS coefs: -0.06554 0.04535 0.03476 -0.00540 0.00000 Iteration 1 RMS(Cart)= 0.00052598 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27918 0.00000 0.00003 -0.00001 0.00002 3.27920 R2 3.24080 -0.00001 -0.00001 0.00000 -0.00001 3.24079 R3 2.56183 -0.00001 -0.00001 0.00000 -0.00001 2.56183 R4 2.54425 0.00001 0.00000 0.00000 0.00001 2.54425 R5 2.65512 0.00001 0.00004 -0.00003 0.00001 2.65512 R6 1.84973 0.00001 -0.00001 0.00002 0.00001 1.84974 R7 2.54948 0.00001 -0.00004 0.00005 0.00002 2.54950 R8 2.54121 -0.00001 0.00003 -0.00004 -0.00001 2.54120 R9 2.72580 0.00000 0.00004 -0.00003 0.00001 2.72580 R10 2.49747 -0.00000 -0.00001 0.00000 -0.00001 2.49747 R11 2.56656 -0.00000 0.00002 -0.00002 -0.00000 2.56656 R12 2.49830 0.00000 -0.00003 0.00004 0.00000 2.49830 R13 2.46481 -0.00003 0.00000 -0.00003 -0.00003 2.46478 R14 2.60056 0.00000 -0.00000 0.00001 0.00000 2.60057 R15 2.19843 -0.00002 0.00001 -0.00002 -0.00001 2.19842 R16 2.04405 0.00000 -0.00001 0.00001 0.00000 2.04405 R17 2.04215 0.00000 -0.00001 0.00001 0.00000 2.04216 R18 2.93710 -0.00001 0.00006 -0.00008 -0.00001 2.93709 R19 2.06074 0.00001 -0.00002 0.00004 0.00001 2.06075 R20 2.06189 0.00001 -0.00002 0.00003 0.00001 2.06190 R21 2.95342 -0.00002 0.00007 -0.00009 -0.00002 2.95340 R22 2.87280 -0.00000 0.00003 -0.00005 -0.00002 2.87278 R23 2.89697 -0.00001 0.00002 -0.00004 -0.00002 2.89695 R24 2.83817 -0.00001 -0.00000 -0.00002 -0.00002 2.83815 R25 2.06554 0.00000 -0.00002 0.00003 0.00001 2.06554 R26 2.06434 -0.00000 0.00000 -0.00001 -0.00000 2.06433 R27 2.06535 0.00001 -0.00002 0.00003 0.00001 2.06536 R28 2.06567 0.00000 0.00000 -0.00000 0.00000 2.06567 R29 2.59183 0.00000 0.00001 -0.00000 0.00000 2.59184 R30 2.04290 0.00000 0.00000 -0.00000 0.00000 2.04290 R31 2.77180 -0.00001 0.00001 -0.00002 -0.00001 2.77179 R32 2.70026 0.00001 -0.00003 0.00005 0.00001 2.70028 R33 2.65168 -0.00001 0.00003 -0.00005 -0.00002 2.65167 R34 2.65129 -0.00001 0.00004 -0.00006 -0.00002 2.65128 R35 2.61887 -0.00000 -0.00001 0.00001 0.00000 2.61887 R36 2.05117 0.00000 -0.00001 0.00001 0.00000 2.05117 R37 2.65142 -0.00001 0.00004 -0.00005 -0.00002 2.65141 R38 2.05055 0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64973 -0.00001 0.00002 -0.00003 -0.00001 2.64972 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 2.63572 -0.00000 0.00001 -0.00001 -0.00000 2.63572 R44 2.63932 0.00001 0.00000 0.00001 0.00001 2.63933 R45 2.62200 -0.00001 0.00001 -0.00002 -0.00001 2.62199 R46 2.04655 -0.00000 0.00000 -0.00001 -0.00000 2.04654 R47 2.62253 -0.00001 0.00001 -0.00002 -0.00001 2.62252 R48 2.63026 0.00000 -0.00001 0.00001 0.00000 2.63026 R49 2.04971 -0.00000 0.00000 -0.00001 -0.00000 2.04971 R50 2.62010 0.00000 0.00000 0.00001 0.00001 2.62011 R51 2.05017 0.00000 -0.00000 0.00000 0.00000 2.05017 A1 1.56444 -0.00000 -0.00002 0.00001 -0.00000 1.56443 A2 1.85046 0.00001 0.00007 -0.00007 0.00001 1.85047 A3 1.91560 -0.00000 0.00007 -0.00009 -0.00002 1.91559 A4 2.11244 0.00000 -0.00010 0.00008 -0.00002 2.11242 A5 2.25109 0.00000 0.00002 -0.00000 0.00002 2.25111 A6 1.78642 0.00000 -0.00013 0.00014 0.00001 1.78643 A7 1.78449 0.00000 -0.00010 0.00011 0.00000 1.78449 A8 1.96123 0.00000 -0.00004 0.00004 0.00000 1.96123 A9 2.01067 -0.00000 0.00015 -0.00016 -0.00001 2.01066 A10 2.12143 0.00000 -0.00009 0.00011 0.00002 2.12145 A11 2.15106 -0.00000 -0.00006 0.00005 -0.00001 2.15105 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 1.94250 0.00002 0.00001 0.00004 0.00005 1.94255 A16 1.90272 -0.00001 0.00007 -0.00007 0.00001 1.90272 A17 1.86646 -0.00001 -0.00003 -0.00003 -0.00006 1.86640 A18 1.93476 -0.00000 0.00005 -0.00004 0.00001 1.93476 A19 1.91788 -0.00001 -0.00004 0.00002 -0.00002 1.91786 A20 1.89775 0.00001 -0.00006 0.00008 0.00002 1.89777 A21 1.91673 0.00000 -0.00004 0.00004 0.00000 1.91673 A22 1.93033 -0.00001 0.00003 -0.00007 -0.00005 1.93028 A23 1.87350 0.00000 -0.00002 0.00001 -0.00000 1.87349 A24 1.91049 -0.00000 0.00002 -0.00004 -0.00002 1.91048 A25 1.90216 0.00000 0.00001 0.00002 0.00003 1.90219 A26 1.93017 0.00001 -0.00001 0.00004 0.00004 1.93021 A27 1.93971 0.00001 0.00000 0.00000 0.00000 1.93972 A28 1.91416 -0.00001 -0.00005 0.00004 -0.00001 1.91415 A29 1.89004 -0.00000 0.00007 -0.00007 0.00001 1.89005 A30 1.91412 -0.00001 0.00006 -0.00008 -0.00002 1.91409 A31 1.90932 0.00000 -0.00003 0.00005 0.00002 1.90934 A32 1.89582 0.00000 -0.00006 0.00006 0.00001 1.89583 A33 1.92142 -0.00000 0.00004 -0.00004 -0.00001 1.92142 A34 1.92875 0.00000 -0.00003 0.00005 0.00002 1.92877 A35 1.92827 0.00000 0.00000 -0.00001 -0.00001 1.92827 A36 1.89766 -0.00000 -0.00000 -0.00000 -0.00000 1.89766 A37 1.89453 0.00000 0.00001 -0.00001 0.00000 1.89453 A38 1.89241 -0.00000 -0.00001 0.00001 -0.00000 1.89241 A39 1.98203 0.00001 0.00003 -0.00003 0.00000 1.98203 A40 2.15585 0.00000 -0.00003 0.00000 -0.00003 2.15582 A41 2.14531 -0.00001 0.00000 0.00003 0.00003 2.14534 A42 1.92648 -0.00000 0.00000 0.00000 0.00000 1.92649 A43 2.10820 -0.00000 -0.00000 0.00000 -0.00000 2.10820 A44 2.24820 0.00000 0.00000 -0.00000 -0.00000 2.24820 A45 1.99049 -0.00000 0.00003 -0.00003 -0.00000 1.99048 A46 2.08373 -0.00000 -0.00002 0.00002 -0.00000 2.08373 A47 2.20890 0.00000 -0.00000 0.00001 0.00001 2.20891 A48 2.11561 0.00000 -0.00001 0.00001 0.00000 2.11562 A49 2.08941 0.00000 -0.00002 0.00002 0.00000 2.08941 A50 2.07817 -0.00000 0.00002 -0.00003 -0.00001 2.07816 A51 2.10695 0.00000 -0.00001 0.00002 0.00000 2.10695 A52 2.09788 0.00000 0.00002 -0.00002 0.00000 2.09788 A53 2.07820 -0.00000 -0.00001 -0.00000 -0.00001 2.07819 A54 2.08858 0.00000 -0.00002 0.00003 0.00001 2.08859 A55 2.10152 -0.00000 -0.00002 0.00002 0.00000 2.10152 A56 2.09304 -0.00000 0.00004 -0.00005 -0.00001 2.09303 A57 2.09246 0.00000 -0.00002 0.00002 0.00001 2.09246 A58 2.09346 0.00000 -0.00003 0.00004 0.00001 2.09347 A59 2.09727 -0.00001 0.00005 -0.00006 -0.00002 2.09725 A60 2.08822 0.00000 -0.00003 0.00004 0.00001 2.08823 A61 2.09303 -0.00000 0.00004 -0.00005 -0.00001 2.09302 A62 2.10193 -0.00000 -0.00001 0.00001 -0.00000 2.10193 A63 2.10715 0.00000 0.00000 0.00000 0.00000 2.10715 A64 2.08252 0.00000 0.00001 -0.00001 -0.00000 2.08251 A65 2.09348 -0.00000 -0.00001 0.00001 -0.00000 2.09348 A66 2.10016 -0.00001 -0.00000 -0.00002 -0.00002 2.10014 A67 2.13669 0.00001 0.00002 -0.00000 0.00001 2.13671 A68 2.04571 0.00000 -0.00001 0.00002 0.00000 2.04572 A69 2.09383 -0.00000 0.00001 -0.00001 -0.00000 2.09383 A70 2.08745 0.00000 0.00000 0.00000 0.00001 2.08746 A71 2.10189 -0.00000 -0.00001 0.00001 -0.00000 2.10188 A72 2.07049 -0.00000 -0.00000 0.00000 -0.00000 2.07049 A73 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0.00000 0.00001 0.00000 0.00001 -0.00010 D98 -3.13279 0.00000 -0.00001 0.00002 0.00001 -3.13278 D99 3.13759 -0.00000 -0.00001 0.00001 0.00000 3.13759 D100 0.00491 -0.00000 -0.00002 0.00002 0.00000 0.00491 D101 -3.10358 0.00000 0.00002 0.00003 0.00005 -3.10353 D102 0.03236 0.00000 0.00002 0.00002 0.00004 0.03240 D103 0.00101 -0.00000 0.00007 -0.00007 0.00000 0.00101 D104 3.13695 -0.00000 0.00007 -0.00008 -0.00001 3.13694 D105 -0.02773 0.00000 0.00004 -0.00003 0.00001 -0.02772 D106 3.10247 -0.00000 -0.00003 -0.00003 -0.00006 3.10241 D107 -3.13149 0.00000 -0.00001 0.00008 0.00006 -3.13142 D108 -0.00129 -0.00000 -0.00008 0.00008 -0.00001 -0.00130 D109 3.13924 -0.00000 -0.00002 0.00001 -0.00001 3.13922 D110 0.00002 0.00000 -0.00002 0.00004 0.00001 0.00004 D111 0.00334 -0.00000 -0.00002 0.00002 -0.00000 0.00334 D112 -3.13587 0.00000 -0.00002 0.00005 0.00003 -3.13584 D113 -3.14005 0.00000 -0.00002 0.00003 0.00001 -3.14004 D114 0.00097 0.00000 -0.00000 0.00001 0.00001 0.00098 D115 -0.00085 -0.00000 -0.00002 -0.00000 -0.00002 -0.00087 D116 3.14017 -0.00000 -0.00000 -0.00002 -0.00002 3.14016 D117 0.00059 0.00000 0.00001 0.00000 0.00001 0.00060 D118 3.14112 -0.00000 0.00000 -0.00001 -0.00000 3.14111 D119 -3.14043 0.00000 -0.00001 0.00002 0.00001 -3.14042 D120 0.00011 -0.00000 -0.00002 0.00001 -0.00001 0.00010 D121 3.13086 -0.00000 -0.00003 -0.00004 -0.00007 3.13079 D122 0.00049 -0.00000 0.00004 -0.00004 0.00000 0.00049 D123 -0.00969 -0.00000 -0.00002 -0.00004 -0.00005 -0.00974 D124 -3.14007 0.00000 0.00005 -0.00003 0.00002 -3.14005 Item Value Threshold Converged? Maximum Force 0.000034 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.002618 0.000006 NO RMS Displacement 0.000526 0.000004 NO Predicted change in Energy=-2.406667D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995480 7.983942 6.706109 2 9 0 -2.014362 10.796753 2.824266 3 9 0 2.463638 9.476519 0.054196 4 8 0 1.049214 8.394218 4.507284 5 7 0 1.083015 11.159917 5.095652 6 7 0 2.108529 10.875440 5.924847 7 7 0 2.700917 12.490017 4.454444 8 7 0 -0.529369 7.361460 6.476503 9 7 0 3.814991 4.264462 11.912668 10 6 0 3.050997 11.699909 5.502195 11 6 0 1.454173 12.114957 4.224743 12 6 0 -0.144537 10.404051 5.144626 13 6 0 -0.084117 9.167635 4.204794 14 6 0 -1.387643 8.321896 4.372471 15 6 0 -1.376475 7.099674 3.447195 16 6 0 -1.519672 7.874092 5.799951 17 6 0 -2.201421 7.296454 8.061795 18 6 0 -0.888134 7.035645 7.764507 19 6 0 3.016096 4.736634 11.211088 20 6 0 0.111813 6.450646 8.664113 21 6 0 -0.089453 6.418177 10.052428 22 6 0 0.857666 5.853765 10.892060 23 6 0 2.034551 5.316157 10.349374 24 6 0 2.251535 5.350349 8.964515 25 6 0 1.294837 5.914067 8.134079 26 6 0 0.062812 9.644566 2.768829 27 6 0 1.203587 9.323588 2.033319 28 6 0 1.350496 9.800621 0.738713 29 6 0 0.394071 10.599835 0.128437 30 6 0 -0.749438 10.926407 0.851658 31 6 0 -0.894077 10.448275 2.145047 32 1 0 4.024175 11.736028 5.972964 33 1 0 0.793007 12.501696 3.462430 34 1 0 0.850059 7.941992 5.352246 35 1 0 -2.242526 8.956553 4.125251 36 1 0 -2.739545 7.103992 8.979436 37 1 0 -0.984972 6.853396 10.484628 38 1 0 0.698185 5.833980 11.965200 39 1 0 3.163222 4.933366 8.548974 40 1 0 1.453950 5.935731 7.061336 41 1 0 1.972555 8.706192 2.480941 42 1 0 0.543268 10.955853 -0.885208 43 1 0 -1.529918 11.547982 0.425616 44 1 0 -0.974974 11.057054 4.874155 45 1 0 -0.276562 10.078833 6.177739 46 1 0 -0.498212 6.482841 3.650927 47 1 0 -2.273573 6.494652 3.601097 48 1 0 -1.346255 7.412746 2.400319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893179 0.000000 3 F 8.733710 5.428516 0.000000 4 O 4.621980 4.241488 4.796037 0.000000 5 N 5.414287 3.858086 5.491469 2.827793 0.000000 6 N 5.917942 5.159265 6.045463 3.047637 1.349136 7 N 7.604186 5.268632 5.338507 4.416615 2.190416 8 N 2.553802 5.229271 7.394430 2.726964 4.351414 9 N 9.344801 12.619478 13.023635 8.918751 10.073862 10 C 7.198452 5.800419 5.913472 3.990561 2.080823 11 C 6.559106 3.966073 5.037245 3.753361 1.344746 12 C 4.052534 3.005750 5.794426 2.422948 1.442434 13 C 4.016683 2.878494 4.879951 1.405031 2.474877 14 C 2.853982 2.985738 5.900256 2.441655 3.831645 15 C 3.744813 3.803069 5.648743 2.946795 5.025144 16 C 1.735280 4.200162 7.172742 2.922447 4.250490 17 C 1.714950 6.302284 9.520352 4.940269 5.874680 18 C 2.541728 6.310333 8.754493 4.025983 5.293187 19 C 8.184063 11.505187 12.134578 7.885907 9.077109 20 C 3.979955 7.583738 9.424313 4.683526 5.987853 21 C 4.700475 8.667383 10.762731 5.995825 6.959052 22 C 6.075078 9.887920 11.539619 6.874296 7.861576 23 C 6.759561 10.151742 11.112310 6.676478 7.915588 24 C 6.290260 9.250073 9.821612 5.529704 7.077049 25 C 4.972956 7.936342 8.907395 4.400582 6.065958 26 C 5.254806 2.375975 3.627870 2.357666 2.958244 27 C 6.423533 3.626432 2.351180 2.647275 3.572748 28 C 7.602476 4.082166 1.346362 4.033717 4.571887 29 C 7.848421 3.620334 2.355940 4.946540 5.045945 30 C 6.926572 2.346919 3.614135 4.796951 4.628596 31 C 5.593936 1.355660 4.073109 3.684521 3.622347 32 H 7.993197 6.874625 6.524758 4.708110 3.122819 33 H 6.729353 3.345953 4.853737 4.246027 2.133516 34 H 4.077116 4.769198 5.746977 0.978841 3.236533 35 H 2.858975 2.265161 6.244344 3.361209 4.105571 36 H 2.451088 7.214464 10.600090 6.001626 6.793104 37 H 4.426905 8.677030 11.294583 6.499283 7.201649 38 H 6.776690 10.749125 12.580021 7.892942 8.700826 39 H 7.115601 9.693243 9.658723 5.725538 7.417724 40 H 4.911087 7.321986 7.915596 3.568073 5.594070 41 H 6.561635 4.514845 2.593002 2.248545 3.694424 42 H 8.887242 4.508545 2.599755 5.991404 6.008632 43 H 7.368503 2.559796 4.514133 5.766989 5.365376 44 H 4.108834 2.313034 6.128144 3.364911 2.072429 45 H 3.472788 3.844625 6.735671 2.717725 2.046486 46 H 4.221822 4.646709 5.538153 2.604081 5.144176 47 H 3.518555 4.379353 6.626704 3.933248 5.938441 48 H 4.646077 3.475284 4.927346 3.337793 5.216078 6 7 8 9 10 6 N 0.000000 7 N 2.262713 0.000000 8 N 4.428417 6.389489 0.000000 9 N 9.081358 11.159124 7.616873 0.000000 10 C 1.321602 1.358164 5.708803 9.847016 0.000000 11 C 2.203392 1.322044 5.621440 11.238680 2.086623 12 C 2.430484 3.595026 3.343554 9.958856 3.466777 13 C 3.268467 4.342460 2.936185 9.932546 4.233746 14 C 4.599312 5.839201 2.466986 10.019219 5.691114 15 C 5.704421 6.833408 3.156395 10.327341 6.707287 16 C 4.710364 6.397697 1.304307 8.879943 5.967961 17 C 5.995945 8.001187 2.305024 7.760117 7.316411 18 C 5.206569 7.320381 1.376162 6.856098 6.510773 19 C 8.151869 10.289146 6.471192 1.163355 9.004436 20 C 5.573981 7.803767 2.454859 5.389438 6.796418 21 C 6.460282 8.717272 3.724318 4.831528 7.646159 22 C 7.173220 9.427636 4.867664 3.509031 8.248560 23 C 7.105458 9.309055 5.075045 2.592281 8.079641 24 C 6.307668 8.456805 4.238891 3.509295 7.276243 25 C 5.491632 7.665501 2.858362 4.832195 6.594458 26 C 3.957329 4.230542 4.394325 11.253185 4.541473 27 C 4.286158 4.257947 5.157031 11.402444 4.592704 28 C 5.350311 4.781542 6.511961 12.711415 5.402755 29 C 6.050925 5.254395 7.185941 13.809698 6.094809 30 C 5.823042 5.227800 6.663045 13.695309 6.055503 31 C 4.846132 4.735610 5.331318 12.482840 5.329225 32 H 2.100626 2.150677 6.334442 9.547154 1.081666 33 H 3.230914 2.150430 6.103715 12.181583 3.146749 34 H 3.242951 4.991618 1.871843 8.084194 4.357585 35 H 5.084521 6.085340 3.317773 10.924885 6.119099 36 H 6.859894 8.892887 3.349006 7.721964 8.169702 37 H 6.821891 9.039934 4.065805 5.637510 8.037560 38 H 7.993200 10.233534 5.828025 3.490075 9.039650 39 H 6.580781 8.607084 4.881189 3.490942 7.421696 40 H 5.110852 7.163063 2.511630 5.648282 6.181199 41 H 4.072421 4.329268 4.902290 10.586832 4.387865 42 H 6.988086 5.959949 8.262263 14.807583 6.902264 43 H 6.628133 5.917673 7.425719 14.614037 6.839556 44 H 3.262657 3.967583 4.052591 10.891453 4.125063 45 H 2.527290 4.201064 2.745412 9.134393 3.762566 46 H 5.591130 6.853191 2.959193 9.580256 6.575856 47 H 6.617698 7.836974 3.472977 10.541659 7.685046 48 H 6.028937 6.810119 4.157548 11.270978 6.880206 11 12 13 14 15 11 C 0.000000 12 C 2.515801 0.000000 13 C 3.324672 1.554240 0.000000 14 C 4.741841 2.544976 1.562873 0.000000 15 C 5.811214 3.913803 2.553548 1.533000 0.000000 16 C 5.413868 2.953158 2.505713 1.501885 2.481066 17 C 7.162703 4.732632 4.781292 3.914700 4.691885 18 C 6.619346 4.331613 4.226510 3.661947 4.345314 19 C 10.280480 8.883196 8.850607 8.888965 9.228037 20 C 7.320817 5.299238 5.225509 4.916110 5.463741 21 C 8.294456 6.322717 6.461763 6.129547 6.763872 22 C 9.165776 7.398818 7.522514 7.323805 7.872083 23 C 9.169058 7.597663 7.555032 7.514602 7.902917 24 C 8.298262 6.772933 6.533138 6.569671 6.831063 25 C 7.332076 5.582883 5.284553 5.209898 5.523446 26 C 3.187225 2.502843 1.520212 2.534747 3.001367 27 C 3.557650 3.558802 2.529388 3.631734 3.688029 28 C 4.185607 4.691622 3.804274 4.784165 4.697591 29 C 4.494345 5.048820 4.347015 5.135692 5.138104 30 C 4.200745 4.366731 3.844405 4.425710 4.666248 31 C 3.552076 3.092126 2.557075 3.118736 3.625111 32 H 3.131257 4.454039 5.157628 6.595881 7.552635 33 H 1.080662 2.847611 3.526530 4.801472 5.821402 34 H 4.364613 2.663468 1.921335 2.472164 3.048962 35 H 4.863230 2.745166 2.170165 1.093038 2.158194 36 H 8.081098 5.685967 5.840131 4.953287 5.697690 37 H 8.533441 6.467543 6.753041 6.298976 7.052616 38 H 9.996842 8.253239 8.482284 8.257719 8.857911 39 H 8.555412 7.242876 6.880854 7.045260 7.164488 40 H 6.799198 5.118087 4.579376 4.582404 4.735829 41 H 3.863838 3.802634 2.722957 3.875113 3.838040 42 H 5.318352 6.093969 5.431339 6.189453 6.109439 43 H 4.864117 5.049447 4.694526 5.099562 5.379677 44 H 2.727939 1.090502 2.193530 2.811239 4.225904 45 H 3.309900 1.091110 2.181704 2.753238 4.188206 46 H 5.988472 4.210951 2.772428 2.166527 1.092398 47 H 6.772950 4.711548 3.507564 2.172260 1.092942 48 H 5.769031 4.233587 2.815805 2.172016 1.093104 16 17 18 19 20 16 C 0.000000 17 C 2.431951 0.000000 18 C 2.227401 1.371541 0.000000 19 C 7.726399 6.610084 5.692748 0.000000 20 C 3.590455 2.535593 1.466768 4.226083 0.000000 21 C 4.716861 3.032227 2.500748 3.716788 1.403203 22 C 5.971853 4.410189 3.771769 2.451241 2.424110 23 C 6.314490 5.205579 4.263832 1.428926 2.797158 24 C 5.532247 4.942778 3.760022 2.451181 2.424728 25 C 4.148652 3.760324 2.481911 3.717131 1.402996 26 C 3.850524 6.217384 5.715555 10.202030 6.705065 27 C 4.868747 7.214283 6.515865 10.419058 7.308433 28 C 6.129071 8.515544 7.875172 11.751120 8.693022 29 C 6.577093 8.977030 8.523911 12.809266 9.494904 30 C 5.864767 8.201883 7.933773 12.641611 9.044814 31 C 4.513991 6.830156 6.574528 11.406375 7.713046 32 H 6.758604 7.926606 7.030932 8.800323 7.105219 33 H 5.676901 7.564080 7.156243 11.192856 8.008542 34 H 2.412608 4.131575 3.108342 7.020831 3.706426 35 H 2.121051 4.272469 4.332257 9.781100 5.694186 36 H 3.491457 1.081057 2.215502 6.611509 2.942198 37 H 4.824306 2.747030 2.727939 4.584426 2.163196 38 H 6.862306 5.077708 4.648250 2.673118 3.409000 39 H 6.175314 5.882255 4.631248 2.673425 3.409765 40 H 3.767063 4.026689 2.681346 4.593319 2.152990 41 H 4.889158 7.110230 6.236212 9.646856 6.839698 42 H 7.644888 10.048551 9.603880 13.824396 10.567524 43 H 6.510073 8.765708 8.639004 13.542050 9.826034 44 H 3.359321 5.080092 4.953121 9.799646 6.063323 45 H 2.559088 3.872516 3.486093 8.044581 4.415499 46 H 2.756314 4.797775 4.168834 8.517960 5.050268 47 H 2.702995 4.532760 4.421097 9.433090 5.596976 48 H 3.435172 5.726878 5.396906 10.189275 6.502823 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.411227 1.403064 0.000000 24 C 2.793570 2.431404 1.402172 0.000000 25 C 2.418769 2.793065 2.410851 1.386605 0.000000 26 C 7.967659 8.999380 8.949164 7.849671 6.649843 27 C 8.626672 9.520327 9.268591 8.057686 6.989452 28 C 10.012975 10.904632 10.627471 9.395776 8.354630 29 C 10.779873 11.772666 11.622219 10.444307 9.319770 30 C 10.267127 11.363281 11.376824 10.291585 9.073934 31 C 8.911554 10.034359 10.110711 9.076832 7.824251 32 H 7.864064 8.296102 8.020369 7.271075 6.783431 33 H 9.011993 9.969883 10.030125 9.140132 8.091539 34 H 5.029554 5.920329 5.767957 4.661464 3.471154 35 H 6.797831 8.064006 8.383650 7.524611 6.151452 36 H 2.940177 4.261587 5.278738 5.290214 4.290313 37 H 1.085434 2.135550 3.391005 3.878772 3.406603 38 H 2.149501 1.085106 2.159839 3.413342 3.878129 39 H 3.878779 3.413616 2.159136 1.085229 2.150530 40 H 3.400217 3.877721 3.395904 2.144973 1.084696 41 H 8.174002 8.951326 8.567871 7.305905 6.341391 42 H 11.858445 12.838776 12.658828 11.461104 10.360116 43 H 11.002970 12.152000 12.248349 11.208160 9.956939 44 H 7.008412 8.163821 8.484878 7.727088 6.498420 45 H 5.333725 6.431368 6.739945 6.042844 4.862287 46 H 6.414864 7.393791 7.255704 6.089160 4.861809 47 H 6.811454 7.960750 8.092467 7.110013 5.798151 48 H 7.818151 8.910519 8.888926 7.764422 6.488252 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409119 1.387497 0.000000 29 C 2.827356 2.431604 1.387778 0.000000 30 C 2.445079 2.789204 2.385345 1.391873 0.000000 31 C 1.396671 2.382771 2.726782 2.397709 1.386501 32 H 5.507548 5.412613 6.188031 6.973312 7.047740 33 H 3.029432 3.508747 3.876239 3.858981 3.417134 34 H 3.192578 3.612348 4.998962 5.878795 5.632088 35 H 2.761852 4.048035 5.009082 5.062266 4.101957 36 H 7.271820 8.289960 9.586958 10.019014 9.199574 37 H 8.271761 9.072831 10.446215 11.099021 10.461311 38 H 9.974843 10.539215 11.924502 12.763808 12.310127 39 H 8.075768 8.097406 9.379570 10.520576 10.510668 40 H 5.840919 6.068048 7.411048 8.422725 8.265704 41 H 2.147218 1.082984 2.149439 3.407605 3.872101 42 H 3.911815 3.408535 2.150185 1.084659 2.165330 43 H 3.413272 3.873589 3.383502 2.165417 1.084904 44 H 2.739437 3.977610 4.907984 4.960360 4.030933 45 H 3.453177 4.465138 5.683989 6.108621 5.413792 46 H 3.330067 3.685460 4.786060 5.491242 5.257784 47 H 4.009155 4.748837 5.679485 6.002351 5.433494 48 H 2.665013 3.207445 3.966782 4.283424 3.885918 31 32 33 34 35 31 C 0.000000 32 H 6.363997 0.000000 33 H 2.966190 4.162869 0.000000 34 H 4.428272 4.985480 4.936148 0.000000 35 H 2.822190 7.100075 4.714004 3.478352 0.000000 36 H 7.829359 8.731697 8.488315 5.171462 5.219399 37 H 9.081852 8.323867 9.185629 5.558213 6.815159 38 H 10.966422 9.044516 10.805763 6.942474 8.936612 39 H 9.374764 7.324841 9.421809 4.962019 8.060861 40 H 7.074332 6.436929 7.516706 2.703841 5.604453 41 H 3.371240 5.057991 4.093960 3.176222 4.531374 42 H 3.392055 7.730453 4.621034 6.934212 6.071453 43 H 2.137777 7.852157 3.940531 6.552796 4.572812 44 H 2.797353 5.163321 2.684346 3.641830 2.565082 45 H 4.096391 4.613520 3.793040 2.552803 3.055689 46 H 4.260170 7.310254 6.158684 2.615616 3.063799 47 H 4.433309 8.529912 6.745941 3.862434 2.517272 48 H 3.079622 7.765055 5.621560 3.717226 2.482344 36 37 38 39 40 36 H 0.000000 37 H 2.325280 0.000000 38 H 4.727124 2.462583 0.000000 39 H 6.303933 4.963948 4.307912 0.000000 40 H 4.757031 4.302253 4.962803 2.477785 0.000000 41 H 8.185437 8.731485 9.991235 7.243821 5.378143 42 H 11.087150 12.183548 13.834397 11.495143 9.443438 43 H 9.714941 11.113948 13.068139 11.479010 9.188776 44 H 5.966049 7.010582 8.964534 8.254001 6.075473 45 H 4.771317 5.427207 7.243176 6.628024 4.576102 46 H 5.813984 6.861029 8.424934 6.308553 3.967513 47 H 5.432767 7.012289 8.900902 7.515174 5.116646 48 H 6.732114 8.111686 9.907531 8.018022 5.634518 41 42 43 44 45 41 H 0.000000 42 H 4.293576 0.000000 43 H 4.956556 2.523287 0.000000 44 H 4.465641 5.956975 4.509819 0.000000 45 H 4.539713 7.164252 6.067637 1.773141 0.000000 46 H 3.523755 6.455155 6.092840 4.758887 4.400576 47 H 4.916835 6.925593 6.014387 4.911471 4.844945 48 H 3.562865 5.188313 4.586215 4.420259 4.745647 46 47 48 46 H 0.000000 47 H 1.776099 0.000000 48 H 1.774237 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327018 0.0737508 0.0661756 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8616578870 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8072520282 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= 0.000357 -0.000114 0.000118 Rot= 1.000000 0.000003 0.000001 -0.000010 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40164843. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1268. Iteration 1 A*A^-1 deviation from orthogonality is 3.97D-15 for 2989 2516. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1873. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2199 1152. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368908 A.U. after 6 cycles NFock= 6 Conv=0.57D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000327 -0.000003428 0.000002351 2 9 0.000003415 -0.000003491 -0.000003083 3 9 0.000010042 0.000000854 -0.000004510 4 8 0.000007469 0.000001210 -0.000005032 5 7 -0.000006356 0.000010593 -0.000000873 6 7 0.000004131 0.000000643 0.000008473 7 7 -0.000000491 0.000004812 0.000000552 8 7 -0.000011897 0.000004500 -0.000010390 9 7 -0.000007264 0.000005442 -0.000005731 10 6 -0.000010056 -0.000002508 -0.000001387 11 6 -0.000007241 -0.000009475 0.000004914 12 6 0.000001363 -0.000012673 -0.000006868 13 6 -0.000007302 0.000008567 -0.000005592 14 6 0.000012062 0.000001779 0.000003919 15 6 0.000000197 0.000001841 0.000003477 16 6 0.000008049 -0.000012508 0.000001312 17 6 -0.000002259 -0.000000170 -0.000006161 18 6 0.000005705 -0.000004958 0.000008198 19 6 0.000011916 -0.000003547 0.000012235 20 6 0.000000568 0.000000019 -0.000003775 21 6 0.000000683 -0.000003818 -0.000006075 22 6 0.000000708 0.000000081 -0.000006331 23 6 -0.000003985 0.000001705 -0.000001022 24 6 -0.000004132 0.000003479 0.000001272 25 6 -0.000001385 0.000004492 0.000004108 26 6 0.000002964 -0.000000411 0.000001753 27 6 0.000007168 -0.000000519 0.000000065 28 6 -0.000015918 0.000005433 0.000011170 29 6 0.000009838 -0.000000034 -0.000006529 30 6 0.000002387 -0.000002507 0.000002017 31 6 -0.000008871 0.000005482 0.000002858 32 1 -0.000002888 0.000004296 0.000001754 33 1 -0.000001247 0.000003901 0.000000120 34 1 -0.000000251 -0.000005472 0.000008582 35 1 -0.000001532 0.000002028 -0.000001759 36 1 -0.000001661 -0.000001740 -0.000001696 37 1 -0.000001519 -0.000002645 0.000001439 38 1 -0.000001291 -0.000001000 0.000000568 39 1 0.000001743 0.000001670 0.000000943 40 1 0.000002669 -0.000000475 -0.000000346 41 1 0.000000246 0.000002993 0.000000002 42 1 0.000000165 0.000001102 0.000001944 43 1 -0.000000976 -0.000000761 -0.000000957 44 1 -0.000001492 0.000003136 -0.000004160 45 1 -0.000000276 -0.000001280 0.000003347 46 1 0.000002529 0.000000515 -0.000000305 47 1 0.000001931 -0.000004691 -0.000002394 48 1 0.000002668 -0.000002461 -0.000002399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015918 RMS 0.000005054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013869 RMS 0.000002520 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= -2.25D-08 DEPred=-2.41D-08 R= 9.35D-01 Trust test= 9.35D-01 RLast= 1.47D-03 DXMaxT set to 6.31D-02 ITU= 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00234 0.00319 0.00391 0.00747 0.00819 Eigenvalues --- 0.01007 0.01152 0.01320 0.01604 0.01640 Eigenvalues --- 0.01803 0.01886 0.02045 0.02065 0.02125 Eigenvalues --- 0.02132 0.02159 0.02167 0.02170 0.02178 Eigenvalues --- 0.02189 0.02201 0.02204 0.02217 0.02219 Eigenvalues --- 0.02229 0.02240 0.02244 0.02255 0.02324 Eigenvalues --- 0.02373 0.02454 0.02519 0.02559 0.03152 Eigenvalues --- 0.04514 0.04747 0.04856 0.05100 0.05426 Eigenvalues --- 0.05577 0.05631 0.05854 0.06029 0.06760 Eigenvalues --- 0.06825 0.08367 0.08479 0.09399 0.12567 Eigenvalues --- 0.15650 0.15741 0.15968 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16008 Eigenvalues --- 0.16014 0.16027 0.16189 0.16385 0.16929 Eigenvalues --- 0.18853 0.19797 0.20769 0.22026 0.22353 Eigenvalues --- 0.22561 0.22943 0.23361 0.23493 0.23741 Eigenvalues --- 0.24243 0.24646 0.24773 0.24971 0.24991 Eigenvalues --- 0.25016 0.25097 0.25334 0.25835 0.26107 Eigenvalues --- 0.27218 0.28194 0.29148 0.30135 0.30411 Eigenvalues --- 0.31186 0.33098 0.34099 0.34444 0.34502 Eigenvalues --- 0.34539 0.34602 0.34806 0.34989 0.35283 Eigenvalues --- 0.35360 0.35390 0.35395 0.35433 0.35438 Eigenvalues --- 0.35648 0.35879 0.35912 0.36108 0.36626 Eigenvalues --- 0.39840 0.40995 0.41570 0.42100 0.42335 Eigenvalues --- 0.42954 0.43373 0.44922 0.45381 0.46335 Eigenvalues --- 0.46545 0.46728 0.46916 0.47016 0.47413 Eigenvalues --- 0.47721 0.47850 0.49133 0.49569 0.52343 Eigenvalues --- 0.52987 0.54036 0.54527 0.56068 0.59613 Eigenvalues --- 0.63256 0.66265 1.26112 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-5.31932853D-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: 1.27920 -0.20394 0.01453 -0.08978 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00022802 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 3.27920 0.00000 0.00002 -0.00000 0.00002 3.27922 R2 3.24079 -0.00000 -0.00000 -0.00001 -0.00001 3.24077 R3 2.56183 -0.00000 -0.00000 -0.00001 -0.00001 2.56181 R4 2.54425 0.00001 -0.00000 0.00002 0.00002 2.54427 R5 2.65512 0.00001 -0.00001 0.00003 0.00002 2.65514 R6 1.84974 0.00001 -0.00001 0.00003 0.00002 1.84976 R7 2.54950 0.00000 0.00000 0.00001 0.00001 2.54951 R8 2.54120 -0.00001 0.00000 -0.00001 -0.00001 2.54119 R9 2.72580 -0.00001 0.00001 -0.00001 -0.00001 2.72580 R10 2.49747 -0.00000 -0.00000 -0.00000 -0.00001 2.49746 R11 2.56656 -0.00000 0.00001 -0.00000 0.00000 2.56656 R12 2.49830 -0.00000 0.00000 -0.00000 -0.00000 2.49830 R13 2.46478 -0.00001 -0.00001 -0.00002 -0.00003 2.46475 R14 2.60057 0.00000 0.00000 0.00000 0.00001 2.60058 R15 2.19842 -0.00001 0.00000 -0.00001 -0.00001 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93709 -0.00001 0.00001 -0.00004 -0.00003 2.93706 R19 2.06075 0.00000 0.00000 0.00001 0.00001 2.06076 R20 2.06190 0.00000 -0.00000 0.00001 0.00001 2.06191 R21 2.95340 -0.00000 0.00002 -0.00002 -0.00000 2.95340 R22 2.87278 -0.00000 -0.00001 -0.00000 -0.00001 2.87277 R23 2.89695 -0.00000 -0.00001 -0.00000 -0.00002 2.89693 R24 2.83815 -0.00000 -0.00001 -0.00000 -0.00001 2.83814 R25 2.06554 0.00000 -0.00000 0.00001 0.00001 2.06555 R26 2.06433 -0.00000 -0.00000 -0.00000 -0.00000 2.06433 R27 2.06536 0.00000 0.00000 0.00001 0.00001 2.06537 R28 2.06567 0.00000 -0.00000 0.00000 0.00000 2.06567 R29 2.59184 0.00000 0.00000 0.00000 0.00001 2.59184 R30 2.04290 0.00000 -0.00000 0.00000 0.00000 2.04290 R31 2.77179 -0.00001 0.00000 -0.00002 -0.00002 2.77177 R32 2.70028 0.00001 -0.00000 0.00002 0.00002 2.70029 R33 2.65167 -0.00000 -0.00000 -0.00001 -0.00001 2.65166 R34 2.65128 -0.00000 0.00000 -0.00001 -0.00001 2.65127 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 2.65141 -0.00000 -0.00000 -0.00001 -0.00001 2.65139 R38 2.05055 0.00000 -0.00000 0.00000 0.00000 2.05055 R39 2.64972 -0.00000 -0.00000 -0.00000 -0.00000 2.64972 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 2.63572 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63933 0.00000 -0.00001 0.00001 0.00001 2.63933 R45 2.62199 -0.00000 -0.00000 -0.00000 -0.00001 2.62198 R46 2.04654 -0.00000 0.00000 -0.00001 -0.00000 2.04654 R47 2.62252 -0.00000 0.00001 -0.00001 -0.00001 2.62251 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 2.62011 R51 2.05017 0.00000 -0.00000 0.00000 0.00000 2.05017 A1 1.56443 -0.00000 -0.00000 -0.00000 -0.00000 1.56443 A2 1.85047 0.00000 0.00001 0.00001 0.00002 1.85050 A3 1.91559 0.00000 -0.00001 0.00001 0.00001 1.91559 A4 2.11242 0.00000 -0.00002 0.00001 -0.00000 2.11241 A5 2.25111 -0.00001 0.00002 -0.00003 -0.00002 2.25110 A6 1.78643 -0.00001 0.00001 -0.00003 -0.00002 1.78641 A7 1.78449 -0.00000 0.00000 -0.00001 -0.00001 1.78448 A8 1.96123 0.00000 0.00000 0.00001 0.00001 1.96124 A9 2.01066 0.00000 -0.00001 0.00002 0.00002 2.01068 A10 2.12145 -0.00000 0.00001 -0.00000 0.00000 2.12146 A11 2.15105 -0.00000 -0.00000 -0.00002 -0.00002 2.15102 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14379 0.00000 -0.00002 0.00003 0.00001 2.14380 A14 2.21181 -0.00000 0.00001 -0.00003 -0.00002 2.21179 A15 1.94255 0.00000 0.00001 0.00001 0.00001 1.94256 A16 1.90272 -0.00000 0.00000 -0.00005 -0.00005 1.90268 A17 1.86640 -0.00000 -0.00001 0.00000 -0.00001 1.86639 A18 1.93476 -0.00000 -0.00001 -0.00001 -0.00001 1.93475 A19 1.91786 0.00000 0.00001 0.00001 0.00003 1.91789 A20 1.89777 0.00000 -0.00001 0.00003 0.00003 1.89780 A21 1.91673 0.00000 0.00001 0.00000 0.00002 1.91674 A22 1.93028 0.00000 -0.00002 0.00001 -0.00001 1.93028 A23 1.87349 -0.00000 0.00000 0.00001 0.00001 1.87350 A24 1.91048 -0.00000 0.00000 -0.00003 -0.00003 1.91045 A25 1.90219 -0.00000 -0.00001 -0.00000 -0.00002 1.90217 A26 1.93021 0.00000 0.00002 0.00001 0.00003 1.93024 A27 1.93972 0.00000 -0.00001 0.00002 0.00001 1.93973 A28 1.91415 0.00000 -0.00003 0.00004 0.00001 1.91416 A29 1.89005 -0.00000 0.00001 -0.00002 -0.00001 1.89004 A30 1.91409 -0.00001 0.00003 -0.00005 -0.00002 1.91407 A31 1.90934 0.00000 -0.00000 0.00001 0.00001 1.90934 A32 1.89583 0.00000 -0.00000 0.00000 -0.00000 1.89582 A33 1.92142 -0.00000 0.00002 -0.00003 -0.00001 1.92141 A34 1.92877 0.00000 -0.00001 0.00002 0.00002 1.92879 A35 1.92827 0.00000 -0.00002 0.00003 0.00001 1.92827 A36 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Maximum Force 0.000014 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001360 0.000006 NO RMS Displacement 0.000228 0.000004 NO Predicted change in Energy=-6.000726D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995525 7.983990 6.706165 2 9 0 -2.014365 10.796684 2.824246 3 9 0 2.463780 9.476619 0.054334 4 8 0 1.049154 8.394085 4.507311 5 7 0 1.083031 11.159861 5.095620 6 7 0 2.108608 10.875346 5.924735 7 7 0 2.700952 12.489827 4.454190 8 7 0 -0.529440 7.361441 6.476517 9 7 0 3.815105 4.264644 11.912639 10 6 0 3.051082 11.699724 5.501931 11 6 0 1.454164 12.114830 4.224632 12 6 0 -0.144508 10.403984 5.144643 13 6 0 -0.084135 9.167581 4.204815 14 6 0 -1.387711 8.321928 4.372518 15 6 0 -1.376672 7.099730 3.447222 16 6 0 -1.519731 7.874079 5.799978 17 6 0 -2.201464 7.296493 8.061835 18 6 0 -0.888184 7.035647 7.764536 19 6 0 3.016184 4.736768 11.211063 20 6 0 0.111777 6.450659 8.664120 21 6 0 -0.089632 6.417835 10.052399 22 6 0 0.857524 5.853463 10.892014 23 6 0 2.034590 5.316242 10.349357 24 6 0 2.251709 5.350777 8.964530 25 6 0 1.294976 5.914454 8.134110 26 6 0 0.062831 9.644534 2.768870 27 6 0 1.203648 9.323601 2.033401 28 6 0 1.350593 9.800675 0.738819 29 6 0 0.394192 10.599889 0.128514 30 6 0 -0.749357 10.926411 0.851696 31 6 0 -0.894049 10.448248 2.145071 32 1 0 4.024309 11.735822 5.972599 33 1 0 0.792945 12.501606 3.462380 34 1 0 0.849988 7.941858 5.352280 35 1 0 -2.242560 8.956662 4.125353 36 1 0 -2.739577 7.104095 8.979498 37 1 0 -0.985300 6.852735 10.484615 38 1 0 0.697921 5.833408 11.965131 39 1 0 3.163533 4.934085 8.548998 40 1 0 1.454209 5.936367 7.061388 41 1 0 1.972611 8.706208 2.481028 42 1 0 0.543421 10.955939 -0.885112 43 1 0 -1.529835 11.547975 0.425631 44 1 0 -0.974931 11.057010 4.874163 45 1 0 -0.276500 10.078792 6.177774 46 1 0 -0.498452 6.482828 3.650918 47 1 0 -2.273809 6.494760 3.601132 48 1 0 -1.346457 7.412812 2.400348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893181 0.000000 3 F 8.733775 5.428515 0.000000 4 O 4.621965 4.241502 4.796046 0.000000 5 N 5.414299 3.858096 5.491297 2.827857 0.000000 6 N 5.918002 5.159276 6.045179 3.047654 1.349143 7 N 7.604197 5.268555 5.338016 4.416601 2.190413 8 N 2.553797 5.229242 7.394443 2.726918 4.351429 9 N 9.344816 12.619396 13.023447 8.918613 10.073728 10 C 7.198494 5.800365 5.912989 3.990519 2.080809 11 C 6.559083 3.966016 5.036950 3.753383 1.344739 12 C 4.052532 3.005798 5.794344 2.422956 1.442431 13 C 4.016694 2.878495 4.879946 1.405042 2.474871 14 C 2.853975 2.985676 5.900340 2.441656 3.831620 15 C 3.744771 3.802922 5.648926 2.946824 5.025138 16 C 1.735288 4.200151 7.172791 2.922424 4.250513 17 C 1.714942 6.302276 9.520375 4.940230 5.874688 18 C 2.541730 6.310320 8.754497 4.025934 5.293198 19 C 8.184082 11.505116 12.134412 7.885776 9.076996 20 C 3.979952 7.583702 9.424265 4.683443 5.987830 21 C 4.700462 8.667474 10.762778 5.995865 6.959282 22 C 6.075069 9.887975 11.539612 6.874294 7.861736 23 C 6.759570 10.151679 11.112176 6.676354 7.915498 24 C 6.290270 9.249886 9.821362 5.529437 7.076704 25 C 4.972967 7.936155 8.907183 4.400303 6.065611 26 C 5.254830 2.375975 3.627873 2.357676 2.958174 27 C 6.423577 3.626433 2.351181 2.647282 3.572616 28 C 7.602520 4.082154 1.346372 4.033719 4.571727 29 C 7.848478 3.620338 2.355936 4.946555 5.045811 30 C 6.926610 2.346919 3.614130 4.796961 4.628502 31 C 5.593956 1.355653 4.073115 3.684535 3.622289 32 H 7.993274 6.874568 6.524194 4.708060 3.122809 33 H 6.729301 3.345887 4.853557 4.246087 2.133519 34 H 4.077101 4.769225 5.747004 0.978851 3.236623 35 H 2.858957 2.265090 6.244453 3.361214 4.105492 36 H 2.451074 7.214448 10.600111 6.001584 6.793090 37 H 4.426898 8.677266 11.294763 6.499455 7.202124 38 H 6.776671 10.749251 12.580078 7.893004 8.701126 39 H 7.115613 9.692960 9.658343 5.725157 7.417182 40 H 4.911118 7.321684 7.915266 3.567598 5.593470 41 H 6.561689 4.514850 2.592995 2.248559 3.694301 42 H 8.887300 4.508544 2.599755 5.991418 6.008487 43 H 7.368537 2.559797 4.514127 5.767002 5.365305 44 H 4.108830 2.313083 6.128061 3.364918 2.072398 45 H 3.472822 3.844697 6.735597 2.717728 2.046483 46 H 4.221776 4.646582 5.538323 2.604111 5.144209 47 H 3.518510 4.379202 6.626916 3.933278 5.938438 48 H 4.646045 3.475108 4.927575 3.337834 5.216060 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428463 6.389490 0.000000 9 N 9.081217 11.159007 7.616866 0.000000 10 C 1.321597 1.358166 5.708823 9.846894 0.000000 11 C 2.203399 1.322044 5.621420 11.238546 2.086613 12 C 2.430485 3.595012 3.343520 9.958704 3.466755 13 C 3.268441 4.342374 2.936165 9.932442 4.233656 14 C 4.599301 5.839111 2.466977 10.019195 5.691043 15 C 5.704430 6.833311 3.156409 10.327417 6.707218 16 C 4.710415 6.397690 1.304291 8.879927 5.967975 17 C 5.996008 8.001219 2.305020 7.760149 7.316474 18 C 5.206623 7.320407 1.376165 6.856103 6.510823 19 C 8.151754 10.289054 6.471189 1.163351 9.004341 20 C 5.573995 7.803774 2.454850 5.389450 6.796443 21 C 6.460594 8.717591 3.724347 4.831531 7.646515 22 C 7.173450 9.427891 4.867678 3.509033 8.248846 23 C 7.105378 9.308993 5.075036 2.592285 8.079582 24 C 6.307274 8.456420 4.238841 3.509307 7.275832 25 C 5.491246 7.665123 2.858300 4.832205 6.594060 26 C 3.957220 4.230329 4.394308 11.253057 4.541264 27 C 4.285948 4.257597 5.157029 11.402285 4.592350 28 C 5.350068 4.781108 6.511955 12.711243 5.402341 29 C 6.050725 5.253996 7.185943 13.809546 6.094449 30 C 5.822911 5.227510 6.663031 13.695178 6.055248 31 C 4.846052 4.735410 5.331297 12.482727 5.329049 32 H 2.100624 2.150665 6.334490 9.547059 1.081666 33 H 3.230926 2.150423 6.103688 12.181456 3.146739 34 H 3.243020 4.991658 1.871795 8.084066 4.357610 35 H 5.084465 6.085204 3.317752 10.924841 6.118987 36 H 6.859942 8.892911 3.349006 7.722024 8.169762 37 H 6.822475 9.040535 4.065887 5.637496 8.038210 38 H 7.993596 10.233977 5.828052 3.490074 9.040132 39 H 6.580137 8.606431 4.881115 3.490957 7.420992 40 H 5.110160 7.162380 2.511529 5.648285 6.180469 41 H 4.072195 4.328929 4.902305 10.586669 4.387494 42 H 6.987870 5.959522 8.262265 14.807423 6.901877 43 H 6.628034 5.917427 7.425703 14.613919 6.839346 44 H 3.262655 3.967551 4.052558 10.891319 4.125040 45 H 2.527304 4.201077 2.745400 9.134234 3.762577 46 H 5.591173 6.853136 2.959211 9.580352 6.575823 47 H 6.617722 7.836886 3.473010 10.541796 7.684996 48 H 6.028923 6.809983 4.157560 11.271041 6.880101 11 12 13 14 15 11 C 0.000000 12 C 2.515783 0.000000 13 C 3.324609 1.554224 0.000000 14 C 4.741753 2.544934 1.562871 0.000000 15 C 5.811129 3.913765 2.553548 1.532991 0.000000 16 C 5.413846 2.953155 2.505720 1.501879 2.481037 17 C 7.162689 4.732608 4.781282 3.914687 4.691871 18 C 6.619336 4.331580 4.226494 3.661943 4.345333 19 C 10.280366 8.883060 8.850514 8.888946 9.228109 20 C 7.320784 5.299167 5.225461 4.916091 5.463771 21 C 8.294692 6.322852 6.461840 6.129570 6.763861 22 C 9.165952 7.398890 7.522548 7.323812 7.872086 23 C 9.168967 7.597541 7.554946 7.514579 7.902975 24 C 8.297899 6.772614 6.532921 6.569604 6.831155 25 C 7.331713 5.582553 5.284329 5.209828 5.523540 26 C 3.187070 2.502809 1.520205 2.534767 3.001392 27 C 3.557416 3.558733 2.529381 3.631799 3.688162 28 C 4.185323 4.691545 3.804258 4.784221 4.697714 29 C 4.494081 5.048775 4.347014 5.135743 5.138180 30 C 4.200540 4.366711 3.844400 4.425722 4.666237 31 C 3.551925 3.092119 2.557071 3.118727 3.625064 32 H 3.131243 4.454025 5.157541 6.595824 7.552580 33 H 1.080664 2.847603 3.526499 4.801387 5.821316 34 H 4.364666 2.663493 1.921369 2.472182 3.049006 35 H 4.863090 2.745090 2.170161 1.093043 2.158197 36 H 8.081068 5.685926 5.840115 4.953273 5.697684 37 H 8.533932 6.467889 6.753258 6.299062 7.052593 38 H 9.997174 8.253418 8.482384 8.257746 8.857894 39 H 8.554833 7.242413 6.880534 7.045160 7.164607 40 H 6.798572 5.117559 4.579002 4.582295 4.735979 41 H 3.863631 3.802563 2.722960 3.875200 3.838229 42 H 5.318079 6.093919 5.431336 6.189504 6.109519 43 H 4.863947 5.049448 4.694524 5.099558 5.379623 44 H 2.727889 1.090507 2.193510 2.811176 4.225828 45 H 3.309896 1.091114 2.181714 2.753236 4.188209 46 H 5.988430 4.210932 2.772429 2.166513 1.092396 47 H 6.772866 4.711516 3.507575 2.172268 1.092947 48 H 5.768922 4.233550 2.815808 2.172015 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227398 1.371544 0.000000 19 C 7.726388 6.610120 5.692757 0.000000 20 C 3.590438 2.535601 1.466760 4.226100 0.000000 21 C 4.716875 3.032198 2.500739 3.716797 1.403198 22 C 5.971855 4.410176 3.771760 2.451247 2.424107 23 C 6.314473 5.205604 4.263832 1.428934 2.797166 24 C 5.532197 4.942816 3.760014 2.451191 2.424726 25 C 4.148598 3.760366 2.481903 3.717142 1.402991 26 C 3.850537 6.217380 5.715540 10.201916 6.705013 27 C 4.868780 7.214290 6.515858 10.418916 7.308380 28 C 6.129100 8.515551 7.875163 11.750968 8.692966 29 C 6.577131 8.977051 8.523915 12.809134 9.494863 30 C 5.864786 8.201892 7.933768 12.641498 9.044770 31 C 4.513997 6.830153 6.574516 11.406276 7.713002 32 H 6.758641 7.926715 7.031022 8.800260 7.105289 33 H 5.676869 7.564038 7.156217 11.192747 8.008498 34 H 2.412591 4.131531 3.108285 7.020708 3.706334 35 H 2.121047 4.272440 4.332237 9.781062 5.694151 36 H 3.491453 1.081058 2.215508 6.611573 2.942221 37 H 4.824373 2.746969 2.727951 4.584421 2.163203 38 H 6.862319 5.077674 4.648238 2.673122 3.408994 39 H 6.175243 5.882304 4.631236 2.673432 3.409759 40 H 3.766988 4.026759 2.681350 4.593322 2.152990 41 H 4.889205 7.110247 6.236215 9.646710 6.839651 42 H 7.644926 10.048573 9.603884 13.824258 10.567483 43 H 6.510086 8.765717 8.639001 13.541948 9.825997 44 H 3.359314 5.080071 4.953094 9.799528 6.063265 45 H 2.559124 3.872514 3.486073 8.044438 4.415430 46 H 2.756274 4.797759 4.168855 8.518051 5.050307 47 H 2.702976 4.532757 4.421137 9.433219 5.597036 48 H 3.435153 5.726867 5.396923 10.189335 6.502847 21 22 23 24 25 21 C 0.000000 22 C 1.385847 0.000000 23 C 2.411226 1.403057 0.000000 24 C 2.793555 2.431387 1.402169 0.000000 25 C 2.418753 2.793049 2.410852 1.386604 0.000000 26 C 7.967724 8.999402 8.949064 7.849443 6.649622 27 C 8.626725 9.520331 9.268470 8.057439 6.989226 28 C 10.013023 10.904631 10.627344 9.395527 8.354408 29 C 10.779942 11.772687 11.622111 10.444077 9.319564 30 C 10.267202 11.363312 11.376728 10.291364 9.073729 31 C 8.911630 10.034394 10.110624 9.076620 7.824046 32 H 7.864494 8.296465 8.020349 7.270665 6.783046 33 H 9.012189 9.970027 10.030035 9.139804 8.091209 34 H 5.029578 5.920313 5.767835 4.661210 3.470873 35 H 6.797839 8.063998 8.383609 7.524526 6.151367 36 H 2.940116 4.261564 5.278788 5.290301 4.290401 37 H 1.085435 2.135537 3.390994 3.878758 3.406597 38 H 2.149497 1.085106 2.159832 3.413326 3.878114 39 H 3.878764 3.413600 2.159132 1.085229 2.150526 40 H 3.400207 3.877706 3.395900 2.144965 1.084697 41 H 8.174054 8.951328 8.567749 7.305657 6.341168 42 H 11.858512 12.838794 12.658715 11.460871 10.359912 43 H 11.003053 12.152042 12.248264 11.207950 9.956744 44 H 7.008554 8.163904 8.484774 7.726798 6.498124 45 H 5.333877 6.431444 6.739817 6.042515 4.861944 46 H 6.414852 7.393798 7.255778 6.089286 4.861938 47 H 6.811417 7.960746 8.092575 7.110208 5.798351 48 H 7.818151 8.910527 8.888973 7.764488 6.488318 26 27 28 29 30 26 C 0.000000 27 C 1.394768 0.000000 28 C 2.409111 1.387492 0.000000 29 C 2.827363 2.431609 1.387775 0.000000 30 C 2.445079 2.789203 2.385333 1.391874 0.000000 31 C 1.396674 2.382778 2.726777 2.397720 1.386505 32 H 5.507329 5.412229 6.187568 6.972905 7.047458 33 H 3.029338 3.508614 3.876053 3.858781 3.416958 34 H 3.192606 3.612374 4.998982 5.878827 5.632115 35 H 2.761891 4.048118 5.009163 5.062349 4.101999 36 H 7.271810 8.289963 9.586961 10.019032 9.199578 37 H 8.271967 9.073020 10.446400 11.099233 10.461531 38 H 9.974931 10.539283 11.924566 12.763898 12.310229 39 H 8.075429 8.097037 9.379197 10.520224 10.510334 40 H 5.840561 6.067684 7.410701 8.422399 8.265381 41 H 2.147224 1.082982 2.149431 3.407603 3.872097 42 H 3.911820 3.408540 2.150190 1.084656 2.165329 43 H 3.413274 3.873589 3.383491 2.165416 1.084905 44 H 2.739398 3.977543 4.907903 4.960307 4.030904 45 H 3.453166 4.465085 5.683926 6.108593 5.413793 46 H 3.330079 3.685580 4.786167 5.491296 5.257759 47 H 4.009192 4.748982 5.679630 6.002449 5.433496 48 H 2.665048 3.207616 3.966944 4.283521 3.885902 31 32 33 34 35 31 C 0.000000 32 H 6.363808 0.000000 33 H 2.966063 4.162852 0.000000 34 H 4.428300 4.985506 4.936221 0.000000 35 H 2.822202 7.099978 4.713857 3.478366 0.000000 36 H 7.829350 8.731809 8.488252 5.171415 5.219363 37 H 9.082071 8.324602 9.186058 5.558357 6.815234 38 H 10.966526 9.045098 10.806048 6.942513 8.936625 39 H 9.374445 7.324096 9.421291 4.961672 8.060744 40 H 7.074005 6.436191 7.516149 2.703355 5.604336 41 H 3.371248 5.057578 4.093863 3.176256 4.531468 42 H 3.392062 7.730006 4.620826 6.934243 6.071537 43 H 2.137779 7.851920 3.940376 6.552824 4.572835 44 H 2.797334 5.163308 2.684283 3.641854 2.564968 45 H 4.096407 4.613546 3.793033 2.552822 3.055651 46 H 4.260120 7.310233 6.158647 2.615663 3.063797 47 H 4.433274 8.529881 6.745845 3.862476 2.517289 48 H 3.079563 7.764954 5.621457 3.717279 2.482360 36 37 38 39 40 36 H 0.000000 37 H 2.325091 0.000000 38 H 4.727055 2.462558 0.000000 39 H 6.304045 4.963934 4.307899 0.000000 40 H 4.757160 4.302257 4.962789 2.477769 0.000000 41 H 8.185450 8.731667 9.991298 7.243443 5.377775 42 H 11.087169 12.183758 13.834484 11.494787 9.443119 43 H 9.714946 11.114177 13.068253 11.478690 9.188467 44 H 5.966010 7.010934 8.964724 8.253575 6.075003 45 H 4.771292 5.427588 7.243362 6.627559 4.575567 46 H 5.813981 6.860996 8.424915 6.308718 3.967721 47 H 5.432776 7.012185 8.900846 7.515436 5.116962 48 H 6.732110 8.111688 9.907526 8.018104 5.634617 41 42 43 44 45 41 H 0.000000 42 H 4.293574 0.000000 43 H 4.956554 2.523281 0.000000 44 H 4.465577 5.956917 4.509812 0.000000 45 H 4.539650 7.164218 6.067660 1.773166 0.000000 46 H 3.523949 6.455214 6.092777 4.758834 4.400593 47 H 4.917034 6.925698 6.014339 4.911397 4.844958 48 H 3.563088 5.188414 4.586143 4.420178 4.745651 46 47 48 46 H 0.000000 47 H 1.776095 0.000000 48 H 1.774234 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327046 0.0737529 0.0661756 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8781703299 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8237633906 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= -0.000019 -0.000058 0.000090 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 1271. Iteration 1 A*A^-1 deviation from orthogonality is 4.31D-15 for 1327 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 2443 2176. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368908 A.U. after 6 cycles NFock= 6 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000428 -0.000003630 -0.000001164 2 9 0.000000481 -0.000001364 -0.000001272 3 9 0.000004987 0.000001592 -0.000000481 4 8 0.000005388 0.000002962 -0.000004851 5 7 -0.000005901 0.000001292 0.000002978 6 7 0.000001051 0.000001155 -0.000001139 7 7 -0.000001154 -0.000000056 0.000002333 8 7 -0.000003457 -0.000001482 -0.000001401 9 7 -0.000000715 0.000001632 -0.000000448 10 6 -0.000000698 0.000005884 0.000003520 11 6 -0.000006112 -0.000001621 0.000001819 12 6 -0.000000881 0.000000483 -0.000001744 13 6 -0.000004187 -0.000002534 0.000003750 14 6 0.000006778 0.000002377 -0.000000917 15 6 -0.000001536 -0.000001992 -0.000002064 16 6 -0.000001510 -0.000000267 0.000000320 17 6 0.000001144 -0.000001118 -0.000002820 18 6 0.000000790 -0.000004458 0.000004052 19 6 0.000000454 0.000002693 0.000003359 20 6 -0.000000564 0.000000781 -0.000003420 21 6 -0.000000559 -0.000003102 0.000000527 22 6 -0.000002404 0.000000979 -0.000000813 23 6 0.000002308 -0.000001096 -0.000000247 24 6 -0.000000834 0.000001605 0.000000585 25 6 0.000002458 0.000001554 0.000000170 26 6 0.000002104 -0.000002069 -0.000002119 27 6 0.000002298 -0.000000169 0.000001536 28 6 -0.000004099 0.000004565 0.000002619 29 6 0.000004056 -0.000000060 -0.000001853 30 6 0.000000420 -0.000001225 0.000002628 31 6 -0.000001924 0.000001788 -0.000002244 32 1 -0.000002494 0.000003046 0.000002619 33 1 -0.000001233 0.000001657 0.000000649 34 1 -0.000002847 0.000001283 0.000000641 35 1 0.000000817 -0.000001456 -0.000001496 36 1 -0.000001622 -0.000002460 -0.000002456 37 1 -0.000000644 -0.000002642 0.000000014 38 1 -0.000001417 -0.000000812 0.000000226 39 1 0.000001953 0.000001800 0.000000648 40 1 0.000002286 -0.000000594 0.000001295 41 1 0.000001001 0.000002171 0.000001441 42 1 0.000001091 0.000001055 0.000000938 43 1 -0.000000427 -0.000000786 -0.000000277 44 1 -0.000002600 -0.000001329 -0.000000713 45 1 -0.000002297 -0.000001167 -0.000000383 46 1 0.000004182 -0.000000453 -0.000000347 47 1 0.000003789 -0.000002091 -0.000002044 48 1 0.000002709 -0.000002322 -0.000001952 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006778 RMS 0.000002310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006339 RMS 0.000001252 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= -6.87D-09 DEPred=-6.00D-09 R= 1.14D+00 Trust test= 1.14D+00 RLast= 8.89D-04 DXMaxT set to 6.31D-02 ITU= 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00233 0.00321 0.00376 0.00571 0.00813 Eigenvalues --- 0.00991 0.01150 0.01379 0.01601 0.01644 Eigenvalues --- 0.01804 0.01885 0.02043 0.02065 0.02124 Eigenvalues --- 0.02132 0.02157 0.02168 0.02171 0.02180 Eigenvalues --- 0.02191 0.02201 0.02204 0.02217 0.02221 Eigenvalues --- 0.02229 0.02239 0.02245 0.02273 0.02332 Eigenvalues --- 0.02417 0.02477 0.02533 0.02582 0.03195 Eigenvalues --- 0.04511 0.04785 0.04859 0.05114 0.05456 Eigenvalues --- 0.05581 0.05631 0.05926 0.06047 0.06730 Eigenvalues --- 0.06838 0.08309 0.08516 0.09468 0.12546 Eigenvalues --- 0.15328 0.15723 0.15881 0.15982 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16005 Eigenvalues --- 0.16020 0.16040 0.16175 0.16705 0.16876 Eigenvalues --- 0.18866 0.19553 0.20974 0.22030 0.22207 Eigenvalues --- 0.22487 0.22971 0.23317 0.23490 0.23796 Eigenvalues --- 0.24043 0.24625 0.24902 0.24953 0.25000 Eigenvalues --- 0.25010 0.25146 0.25467 0.25845 0.26024 Eigenvalues --- 0.27261 0.28436 0.29399 0.30145 0.30504 Eigenvalues --- 0.31459 0.33212 0.34436 0.34448 0.34530 Eigenvalues --- 0.34586 0.34742 0.34781 0.35011 0.35291 Eigenvalues --- 0.35360 0.35389 0.35422 0.35428 0.35468 Eigenvalues --- 0.35646 0.35887 0.35915 0.36385 0.36639 Eigenvalues --- 0.40247 0.41062 0.41604 0.42140 0.42331 Eigenvalues --- 0.42992 0.43929 0.45276 0.45449 0.46378 Eigenvalues --- 0.46594 0.46803 0.47002 0.47268 0.47506 Eigenvalues --- 0.47752 0.47882 0.49472 0.50491 0.52330 Eigenvalues --- 0.52624 0.53852 0.54278 0.55974 0.59657 Eigenvalues --- 0.64434 0.66770 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=-1.54920327D-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: 1.60169 -0.60169 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00019897 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 3.27922 -0.00000 0.00001 -0.00001 0.00000 3.27922 R2 3.24077 0.00000 -0.00001 0.00000 -0.00001 3.24076 R3 2.56181 -0.00000 -0.00001 0.00000 -0.00001 2.56180 R4 2.54427 0.00000 0.00001 0.00000 0.00002 2.54429 R5 2.65514 -0.00000 0.00001 -0.00001 0.00000 2.65515 R6 1.84976 0.00000 0.00001 -0.00001 0.00001 1.84976 R7 2.54951 0.00000 0.00001 0.00000 0.00001 2.54952 R8 2.54119 -0.00000 -0.00001 0.00000 -0.00001 2.54118 R9 2.72580 0.00000 -0.00000 0.00001 0.00000 2.72580 R10 2.49746 0.00000 -0.00000 0.00000 -0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49830 0.00000 -0.00000 0.00000 0.00000 2.49831 R13 2.46475 0.00000 -0.00002 0.00001 -0.00001 2.46475 R14 2.60058 0.00000 0.00000 0.00000 0.00001 2.60058 R15 2.19841 -0.00000 -0.00000 0.00000 -0.00000 2.19841 R16 2.04405 0.00000 -0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 0.00000 2.04216 R18 2.93706 -0.00000 -0.00002 0.00001 -0.00001 2.93705 R19 2.06076 0.00000 0.00001 -0.00000 0.00000 2.06076 R20 2.06191 -0.00000 0.00001 -0.00000 0.00000 2.06191 R21 2.95340 -0.00000 -0.00000 -0.00001 -0.00001 2.95339 R22 2.87277 0.00000 -0.00001 0.00001 -0.00000 2.87277 R23 2.89693 0.00000 -0.00001 0.00001 0.00000 2.89694 R24 2.83814 0.00000 -0.00001 0.00001 0.00000 2.83814 R25 2.06555 -0.00000 0.00001 -0.00000 0.00000 2.06555 R26 2.06433 0.00000 -0.00000 0.00000 0.00000 2.06433 R27 2.06537 -0.00000 0.00001 -0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59184 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77177 0.00000 -0.00001 0.00001 0.00000 2.77178 R32 2.70029 -0.00000 0.00001 -0.00001 0.00000 2.70030 R33 2.65166 0.00000 -0.00001 0.00001 0.00000 2.65166 R34 2.65127 0.00000 -0.00001 0.00001 0.00000 2.65127 R35 2.61887 -0.00000 -0.00000 -0.00000 -0.00000 2.61887 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65139 0.00000 -0.00001 0.00000 -0.00000 2.65139 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64972 -0.00000 -0.00000 0.00000 -0.00000 2.64971 R40 2.62030 -0.00000 -0.00000 0.00000 -0.00000 2.62030 R41 2.05079 0.00000 -0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 0.00000 2.63573 R44 2.63933 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 0.00000 -0.00001 0.00000 -0.00000 2.62198 R46 2.04654 -0.00000 -0.00000 0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 -0.00000 -0.00000 -0.00000 2.62251 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 -0.00000 -0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00001 -0.00000 2.62011 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56443 0.00000 -0.00000 -0.00000 -0.00000 1.56443 A2 1.85050 -0.00001 0.00001 -0.00005 -0.00003 1.85047 A3 1.91559 -0.00000 0.00001 -0.00001 -0.00001 1.91559 A4 2.11241 0.00000 -0.00000 0.00002 0.00001 2.11243 A5 2.25110 -0.00000 -0.00001 -0.00001 -0.00002 2.25108 A6 1.78641 0.00000 -0.00001 0.00001 0.00000 1.78642 A7 1.78448 0.00000 -0.00001 0.00001 -0.00000 1.78448 A8 1.96124 0.00000 0.00001 0.00001 0.00001 1.96126 A9 2.01068 -0.00000 0.00001 -0.00001 -0.00000 2.01068 A10 2.12146 0.00000 0.00000 0.00000 0.00001 2.12146 A11 2.15102 0.00000 -0.00001 0.00001 -0.00000 2.15102 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14380 0.00000 0.00001 0.00000 0.00001 2.14381 A14 2.21179 -0.00000 -0.00001 -0.00000 -0.00001 2.21177 A15 1.94256 0.00000 0.00001 0.00001 0.00002 1.94258 A16 1.90268 -0.00000 -0.00003 0.00002 -0.00001 1.90266 A17 1.86639 -0.00000 -0.00000 0.00001 0.00001 1.86640 A18 1.93475 -0.00000 -0.00001 -0.00000 -0.00001 1.93474 A19 1.91789 -0.00000 0.00002 -0.00002 0.00000 1.91789 A20 1.89780 0.00000 0.00002 -0.00001 0.00000 1.89780 A21 1.91674 0.00000 0.00001 -0.00000 0.00000 1.91675 A22 1.93028 0.00000 -0.00000 -0.00000 -0.00001 1.93027 A23 1.87350 -0.00000 0.00001 -0.00001 -0.00001 1.87350 A24 1.91045 -0.00000 -0.00002 0.00000 -0.00002 1.91043 A25 1.90217 0.00000 -0.00001 0.00002 0.00001 1.90219 A26 1.93024 -0.00000 0.00002 -0.00000 0.00001 1.93026 A27 1.93973 -0.00000 0.00001 0.00000 0.00001 1.93973 A28 1.91416 0.00000 0.00001 0.00000 0.00001 1.91417 A29 1.89004 -0.00000 -0.00000 -0.00001 -0.00001 1.89003 A30 1.91407 -0.00000 -0.00001 0.00000 -0.00001 1.91406 A31 1.90934 0.00000 0.00001 0.00000 0.00001 1.90935 A32 1.89582 -0.00000 -0.00000 0.00000 -0.00000 1.89582 A33 1.92141 -0.00000 -0.00000 -0.00000 -0.00001 1.92140 A34 1.92879 0.00000 0.00001 -0.00000 0.00001 1.92880 A35 1.92827 0.00000 0.00001 0.00001 0.00002 1.92829 A36 1.89765 0.00000 -0.00001 -0.00000 -0.00001 1.89764 A37 1.89453 -0.00000 -0.00000 -0.00000 -0.00001 1.89452 A38 1.89240 -0.00000 -0.00000 -0.00000 -0.00000 1.89240 A39 1.98203 -0.00000 -0.00000 -0.00000 -0.00000 1.98203 A40 2.15580 0.00000 -0.00001 0.00001 0.00000 2.15580 A41 2.14535 0.00000 0.00001 -0.00000 0.00000 2.14535 A42 1.92650 0.00000 0.00000 0.00001 0.00001 1.92651 A43 2.10818 -0.00000 -0.00001 -0.00001 -0.00002 2.10817 A44 2.24820 0.00000 0.00000 0.00000 0.00001 2.24821 A45 1.99047 -0.00000 -0.00001 -0.00001 -0.00002 1.99045 A46 2.08372 0.00000 -0.00000 0.00001 0.00000 2.08372 A47 2.20893 0.00000 0.00001 0.00000 0.00002 2.20894 A48 2.11562 -0.00000 0.00000 -0.00000 0.00000 2.11562 A49 2.08942 0.00000 0.00000 0.00001 0.00001 2.08943 A50 2.07815 -0.00000 -0.00001 -0.00001 -0.00001 2.07813 A51 2.10695 0.00000 0.00000 0.00001 0.00001 2.10696 A52 2.09790 0.00000 0.00001 0.00000 0.00001 2.09791 A53 2.07817 -0.00000 -0.00001 -0.00001 -0.00002 2.07815 A54 2.08860 0.00000 0.00001 -0.00000 0.00000 2.08860 A55 2.10152 -0.00000 -0.00000 -0.00000 -0.00000 2.10152 A56 2.09302 -0.00000 -0.00000 0.00000 0.00000 2.09302 A57 2.09247 -0.00000 0.00000 -0.00000 0.00000 2.09248 A58 2.09347 0.00000 0.00000 0.00000 0.00000 2.09348 A59 2.09723 -0.00000 -0.00001 0.00000 -0.00001 2.09723 A60 2.08823 0.00000 0.00000 0.00000 0.00000 2.08824 A61 2.09302 -0.00000 -0.00000 0.00000 -0.00000 2.09302 A62 2.10193 -0.00000 -0.00000 -0.00000 -0.00000 2.10192 A63 2.10716 0.00000 0.00000 0.00000 0.00001 2.10717 A64 2.08252 0.00000 0.00000 0.00001 0.00001 2.08253 A65 2.09347 -0.00000 -0.00001 -0.00001 -0.00002 2.09345 A66 2.10013 -0.00000 -0.00000 -0.00000 -0.00001 2.10013 A67 2.13671 0.00000 -0.00000 0.00000 0.00000 2.13671 A68 2.04572 0.00000 0.00000 -0.00000 0.00000 2.04572 A69 2.09382 -0.00000 -0.00000 -0.00000 -0.00001 2.09382 A70 2.08747 -0.00000 0.00001 -0.00000 0.00000 2.08747 A71 2.10188 0.00000 -0.00000 0.00000 0.00000 2.10189 A72 2.07049 -0.00000 -0.00000 -0.00000 -0.00001 2.07048 A73 2.07697 -0.00000 -0.00001 0.00000 -0.00001 2.07697 A74 2.13572 0.00000 0.00001 0.00000 0.00001 2.13573 A75 2.06328 -0.00000 -0.00001 -0.00000 -0.00001 2.06327 A76 2.10041 0.00000 0.00001 0.00000 0.00001 2.10042 A77 2.11950 0.00000 -0.00000 0.00000 -0.00000 2.11950 A78 2.08232 0.00000 0.00001 0.00000 0.00001 2.08233 A79 2.11929 0.00000 -0.00000 0.00000 -0.00000 2.11929 A80 2.08157 -0.00000 -0.00000 -0.00000 -0.00001 2.08156 A81 2.08326 0.00000 0.00000 0.00000 0.00000 2.08326 A82 2.05437 0.00000 0.00000 -0.00000 0.00000 2.05437 A83 2.14550 -0.00000 -0.00001 0.00000 -0.00000 2.14550 A84 3.14152 0.00000 -0.00001 0.00002 0.00002 3.14154 A85 3.14203 0.00000 -0.00000 -0.00000 -0.00000 3.14203 D1 0.00074 -0.00000 -0.00001 0.00001 -0.00000 0.00073 D2 3.14064 -0.00000 0.00003 -0.00009 -0.00006 3.14058 D3 0.00747 -0.00000 0.00001 -0.00001 -0.00000 0.00747 D4 -3.10981 -0.00000 -0.00002 0.00001 -0.00002 -3.10983 D5 1.28377 -0.00000 -0.00001 0.00005 0.00004 1.28381 D6 -0.82660 0.00000 0.00001 0.00005 0.00006 -0.82654 D7 -2.93379 0.00000 -0.00001 0.00007 0.00005 -2.93374 D8 0.00846 0.00000 -0.00001 0.00005 0.00004 0.00850 D9 3.06139 0.00000 -0.00008 0.00005 -0.00003 3.06136 D10 -0.01003 -0.00000 -0.00000 -0.00001 -0.00002 -0.01005 D11 3.13976 -0.00000 0.00002 -0.00002 -0.00000 3.13976 D12 -3.05387 0.00000 0.00008 -0.00002 0.00006 -3.05381 D13 0.09592 0.00000 0.00010 -0.00003 0.00008 0.09599 D14 -1.55458 0.00000 0.00003 0.00008 0.00011 -1.55446 D15 2.58916 0.00000 0.00006 0.00007 0.00013 2.58929 D16 0.54027 0.00000 0.00005 0.00007 0.00013 0.54040 D17 1.47962 -0.00000 -0.00006 0.00009 0.00002 1.47964 D18 -0.65983 -0.00000 -0.00004 0.00007 0.00004 -0.65979 D19 -2.70872 -0.00000 -0.00004 0.00008 0.00004 -2.70869 D20 -0.00447 -0.00000 0.00002 -0.00007 -0.00006 -0.00453 D21 3.12922 0.00000 -0.00001 0.00001 -0.00001 3.12921 D22 -0.00125 0.00000 -0.00002 0.00007 0.00005 -0.00120 D23 -3.13479 -0.00000 0.00001 -0.00001 -0.00000 -3.13479 D24 0.00668 -0.00000 0.00001 -0.00003 -0.00002 0.00666 D25 3.13967 -0.00000 -0.00001 -0.00002 -0.00003 3.13964 D26 -0.00882 0.00000 0.00001 0.00000 0.00001 -0.00881 D27 3.13445 0.00000 -0.00003 0.00010 0.00007 3.13452 D28 0.01494 -0.00000 -0.00000 -0.00001 -0.00001 0.01493 D29 -3.13811 -0.00000 0.00001 -0.00001 -0.00000 -3.13811 D30 0.94444 -0.00000 0.00005 -0.00004 0.00001 0.94445 D31 3.06672 0.00000 0.00004 -0.00005 -0.00001 3.06672 D32 -1.10337 0.00000 0.00005 -0.00004 0.00001 -1.10336 D33 3.06530 -0.00000 0.00002 -0.00002 -0.00000 3.06530 D34 -1.09560 0.00000 0.00000 -0.00002 -0.00002 -1.09562 D35 1.01750 0.00000 0.00001 -0.00002 -0.00001 1.01749 D36 -1.11966 -0.00000 0.00004 -0.00005 -0.00001 -1.11967 D37 1.00263 0.00000 0.00003 -0.00005 -0.00002 1.00260 D38 3.11572 -0.00000 0.00004 -0.00005 -0.00001 3.11571 D39 -1.04047 0.00000 -0.00003 0.00003 0.00000 -1.04046 D40 1.07888 0.00000 -0.00003 0.00003 0.00000 1.07889 D41 -3.13813 0.00000 -0.00004 0.00003 -0.00000 -3.13813 D42 3.12860 0.00000 -0.00002 0.00004 0.00001 3.12862 D43 -1.03523 -0.00000 -0.00003 0.00004 0.00001 -1.03522 D44 1.03094 0.00000 -0.00003 0.00004 0.00001 1.03095 D45 1.03260 -0.00000 -0.00001 0.00001 0.00000 1.03260 D46 -3.13123 -0.00000 -0.00002 0.00002 -0.00000 -3.13123 D47 -1.06506 -0.00000 -0.00002 0.00002 -0.00000 -1.06507 D48 -0.03457 0.00000 -0.00006 0.00005 -0.00001 -0.03458 D49 -3.13710 0.00000 -0.00004 0.00005 0.00001 -3.13709 D50 2.04045 0.00000 -0.00005 0.00004 -0.00001 2.04045 D51 -1.06208 0.00000 -0.00003 0.00005 0.00002 -1.06206 D52 -2.14178 -0.00000 -0.00007 0.00006 -0.00001 -2.14179 D53 1.03888 -0.00000 -0.00005 0.00006 0.00001 1.03889 D54 1.00602 0.00000 0.00001 -0.00003 -0.00002 1.00600 D55 3.10252 0.00000 0.00000 -0.00003 -0.00003 3.10249 D56 -1.08627 0.00000 0.00001 -0.00003 -0.00002 -1.08629 D57 -1.11339 -0.00000 0.00000 -0.00003 -0.00003 -1.11342 D58 0.98311 -0.00000 -0.00000 -0.00004 -0.00004 0.98308 D59 3.07751 -0.00000 0.00000 -0.00003 -0.00003 3.07748 D60 3.09220 -0.00000 0.00001 -0.00003 -0.00003 3.09218 D61 -1.09448 -0.00000 0.00000 -0.00004 -0.00003 -1.09452 D62 0.99992 0.00000 0.00001 -0.00003 -0.00002 0.99989 D63 2.33854 0.00000 0.00001 -0.00006 -0.00005 2.33849 D64 -0.80490 -0.00000 0.00005 -0.00017 -0.00011 -0.80501 D65 -1.80995 0.00000 0.00001 -0.00006 -0.00004 -1.80999 D66 1.32980 -0.00000 0.00006 -0.00016 -0.00011 1.32970 D67 0.27596 0.00000 0.00001 -0.00005 -0.00004 0.27592 D68 -2.86748 -0.00000 0.00006 -0.00016 -0.00011 -2.86758 D69 -0.01408 0.00000 -0.00000 0.00002 0.00001 -0.01407 D70 3.13995 0.00000 -0.00001 0.00002 0.00000 3.13995 D71 3.10071 0.00000 0.00003 -0.00000 0.00002 3.10074 D72 -0.02845 0.00000 0.00002 -0.00000 0.00001 -0.02843 D73 2.85431 0.00000 0.00021 0.00011 0.00032 2.85463 D74 -0.28514 0.00000 0.00021 0.00010 0.00031 -0.28483 D75 -0.30031 0.00000 0.00022 0.00011 0.00033 -0.29998 D76 2.84343 0.00000 0.00022 0.00010 0.00032 2.84375 D77 3.13301 0.00000 0.00002 -0.00000 0.00001 3.13302 D78 -0.02828 0.00000 0.00002 0.00000 0.00002 -0.02826 D79 -0.01072 0.00000 0.00001 0.00001 0.00002 -0.01070 D80 3.11118 0.00000 0.00002 0.00001 0.00003 3.11121 D81 -3.13640 -0.00000 -0.00001 0.00000 -0.00001 -3.13641 D82 -0.00367 -0.00000 -0.00002 -0.00000 -0.00002 -0.00369 D83 0.00729 -0.00000 -0.00001 -0.00001 -0.00002 0.00728 D84 3.14002 -0.00000 -0.00001 -0.00002 -0.00003 3.13999 D85 0.00687 -0.00000 -0.00000 -0.00001 -0.00001 0.00686 D86 3.13844 0.00000 0.00000 0.00000 0.00000 3.13844 D87 -3.11525 -0.00000 -0.00001 -0.00001 -0.00002 -3.11527 D88 0.01633 -0.00000 -0.00001 -0.00000 -0.00001 0.01632 D89 3.13833 0.00000 -0.00001 0.00001 0.00000 3.13833 D90 0.00049 -0.00000 -0.00000 -0.00000 -0.00000 0.00049 D91 0.00671 -0.00000 -0.00001 0.00000 -0.00001 0.00670 D92 -3.13113 -0.00000 -0.00001 -0.00001 -0.00002 -3.13115 D93 3.14149 0.00000 0.00001 -0.00001 0.00000 3.14149 D94 0.00378 -0.00000 0.00001 -0.00001 0.00000 0.00378 D95 -0.00386 0.00000 0.00001 0.00000 0.00001 -0.00385 D96 -3.14157 0.00000 0.00001 0.00000 0.00001 -3.14156 D97 -0.00009 -0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13277 0.00000 0.00000 0.00001 0.00001 -3.13275 D99 3.13759 0.00000 0.00000 0.00000 0.00000 3.13760 D100 0.00492 0.00000 0.00000 0.00001 0.00001 0.00493 D101 -3.10351 -0.00000 0.00001 0.00000 0.00001 -3.10350 D102 0.03242 -0.00000 0.00002 -0.00000 0.00001 0.03244 D103 0.00101 -0.00000 -0.00001 -0.00000 -0.00001 0.00100 D104 3.13694 -0.00000 -0.00000 -0.00000 -0.00001 3.13693 D105 -0.02774 0.00000 -0.00002 0.00001 -0.00001 -0.02775 D106 3.10239 0.00000 -0.00001 0.00000 -0.00001 3.10239 D107 -3.13142 0.00000 0.00000 0.00001 0.00001 -3.13141 D108 -0.00128 0.00000 0.00001 0.00001 0.00001 -0.00127 D109 3.13922 0.00000 -0.00000 0.00001 0.00000 3.13922 D110 0.00005 -0.00000 0.00001 -0.00001 -0.00000 0.00005 D111 0.00333 0.00000 -0.00001 0.00001 0.00000 0.00333 D112 -3.13584 0.00000 0.00000 -0.00001 -0.00000 -3.13584 D113 -3.14004 0.00000 0.00000 -0.00000 -0.00000 -3.14004 D114 0.00099 -0.00000 0.00001 -0.00001 0.00000 0.00099 D115 -0.00088 0.00000 -0.00001 0.00001 0.00001 -0.00087 D116 3.14016 0.00000 -0.00000 0.00001 0.00001 3.14016 D117 0.00061 -0.00000 0.00001 -0.00001 -0.00000 0.00061 D118 3.14113 -0.00000 0.00001 -0.00001 0.00000 3.14113 D119 -3.14041 -0.00000 0.00000 -0.00000 -0.00000 -3.14041 D120 0.00010 -0.00000 0.00000 -0.00000 0.00000 0.00010 D121 3.13079 -0.00000 -0.00000 -0.00000 -0.00001 3.13078 D122 0.00047 -0.00000 -0.00001 -0.00000 -0.00001 0.00046 D123 -0.00975 -0.00000 -0.00000 -0.00000 -0.00001 -0.00976 D124 -3.14007 -0.00000 -0.00001 -0.00000 -0.00001 -3.14008 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.001300 0.000006 NO RMS Displacement 0.000199 0.000004 NO Predicted change in Energy=-2.189298D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995464 7.984226 6.706286 2 9 0 -2.014354 10.796684 2.824165 3 9 0 2.463810 9.476507 0.054336 4 8 0 1.049171 8.394156 4.507338 5 7 0 1.083014 11.159979 5.095551 6 7 0 2.108658 10.875447 5.924585 7 7 0 2.700900 12.489939 4.454014 8 7 0 -0.529433 7.361498 6.476588 9 7 0 3.815056 4.264378 11.912594 10 6 0 3.051091 11.699853 5.501747 11 6 0 1.454093 12.114943 4.224541 12 6 0 -0.144507 10.404070 5.144594 13 6 0 -0.084123 9.167638 4.204817 14 6 0 -1.387686 8.321989 4.372584 15 6 0 -1.376661 7.099736 3.447359 16 6 0 -1.519693 7.874209 5.800069 17 6 0 -2.201426 7.296662 8.061932 18 6 0 -0.888169 7.035708 7.764615 19 6 0 3.016136 4.736552 11.211053 20 6 0 0.111772 6.450637 8.664168 21 6 0 -0.089777 6.417468 10.052421 22 6 0 0.857363 5.853038 10.892013 23 6 0 2.034558 5.316088 10.349369 24 6 0 2.251811 5.350950 8.964572 25 6 0 1.295095 5.914688 8.134174 26 6 0 0.062838 9.644522 2.768849 27 6 0 1.203663 9.323565 2.033402 28 6 0 1.350611 9.800590 0.738805 29 6 0 0.394216 10.599772 0.128453 30 6 0 -0.749338 10.926320 0.851618 31 6 0 -0.894039 10.448215 2.145013 32 1 0 4.024351 11.735953 5.972347 33 1 0 0.792831 12.501738 3.462336 34 1 0 0.849967 7.941942 5.352307 35 1 0 -2.242537 8.956714 4.125397 36 1 0 -2.739547 7.104319 8.979601 37 1 0 -0.985548 6.852134 10.484655 38 1 0 0.697640 5.832720 11.965107 39 1 0 3.163729 4.934462 8.549041 40 1 0 1.454446 5.936831 7.061476 41 1 0 1.972626 8.706193 2.481058 42 1 0 0.543445 10.955778 -0.885188 43 1 0 -1.529820 11.547859 0.425522 44 1 0 -0.974938 11.057075 4.874076 45 1 0 -0.276506 10.078916 6.177738 46 1 0 -0.498422 6.482863 3.651069 47 1 0 -2.273777 6.494751 3.601334 48 1 0 -1.346483 7.412738 2.400459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893195 0.000000 3 F 8.733785 5.428514 0.000000 4 O 4.621957 4.241509 4.796030 0.000000 5 N 5.414227 3.858090 5.491314 2.827882 0.000000 6 N 5.917962 5.159267 6.045080 3.047607 1.349149 7 N 7.604126 5.268505 5.337991 4.416615 2.190415 8 N 2.553792 5.229310 7.394463 2.726962 4.351518 9 N 9.344843 12.619532 13.023457 8.918689 10.073999 10 C 7.198445 5.800335 5.912906 3.990509 2.080814 11 C 6.558997 3.965978 5.037011 3.753424 1.344736 12 C 4.052466 3.005805 5.794344 2.422956 1.442432 13 C 4.016680 2.878504 4.879943 1.405044 2.474882 14 C 2.853979 2.985704 5.900356 2.441647 3.831609 15 C 3.744789 3.802953 5.648970 2.946819 5.025148 16 C 1.735290 4.200185 7.172803 2.922424 4.250495 17 C 1.714939 6.302329 9.520385 4.940245 5.874707 18 C 2.541739 6.310410 8.754522 4.025981 5.293304 19 C 8.184109 11.505256 12.134438 7.885862 9.077266 20 C 3.979964 7.583810 9.424287 4.683506 5.988008 21 C 4.700465 8.667711 10.762910 5.996036 6.959699 22 C 6.075076 9.888203 11.539733 6.874456 7.862157 23 C 6.759596 10.151813 11.112202 6.676438 7.915750 24 C 6.290301 9.249907 9.821276 5.529411 7.076739 25 C 4.973001 7.936153 8.907088 4.400248 6.065582 26 C 5.254826 2.375976 3.627874 2.357671 2.958194 27 C 6.423576 3.626433 2.351183 2.647267 3.572636 28 C 7.602524 4.082146 1.346380 4.033703 4.571737 29 C 7.848496 3.620338 2.355936 4.946548 5.045824 30 C 6.926625 2.346916 3.614129 4.796955 4.628507 31 C 5.593964 1.355649 4.073118 3.684535 3.622294 32 H 7.993242 6.874535 6.524051 4.708031 3.122817 33 H 6.729212 3.345857 4.853726 4.246171 2.133522 34 H 4.077055 4.769213 5.746988 0.978853 3.236665 35 H 2.858954 2.265119 6.244471 3.361204 4.105467 36 H 2.451059 7.214489 10.600120 6.001600 6.793099 37 H 4.426903 8.677617 11.294997 6.499711 7.202703 38 H 6.776666 10.749543 12.580263 7.893216 8.701667 39 H 7.115649 9.692904 9.658160 5.725050 7.417077 40 H 4.911179 7.321581 7.915057 3.567396 5.593219 41 H 6.561684 4.514851 2.592995 2.248543 3.694327 42 H 8.887320 4.508541 2.599759 5.991410 6.008499 43 H 7.368554 2.559790 4.514128 5.766997 5.365307 44 H 4.108760 2.313077 6.128057 3.364915 2.072391 45 H 3.472725 3.844705 6.735598 2.717733 2.046490 46 H 4.221807 4.646597 5.538339 2.604090 5.144208 47 H 3.518536 4.379261 6.626975 3.933265 5.938442 48 H 4.646060 3.475150 4.927653 3.337856 5.216109 6 7 8 9 10 6 N 0.000000 7 N 2.262723 0.000000 8 N 4.428552 6.389583 0.000000 9 N 9.081535 11.159374 7.616883 0.000000 10 C 1.321596 1.358166 5.708922 9.847279 0.000000 11 C 2.203397 1.322047 5.621507 11.238847 2.086614 12 C 2.430501 3.595010 3.343594 9.958905 3.466765 13 C 3.268410 4.342366 2.936220 9.932542 4.233640 14 C 4.599269 5.839090 2.466977 10.019206 5.691020 15 C 5.704393 6.833312 3.156349 10.327312 6.707203 16 C 4.710399 6.397674 1.304287 8.879943 5.967965 17 C 5.996064 8.001250 2.305012 7.760181 7.316528 18 C 5.206752 7.320528 1.376170 6.856116 6.510958 19 C 8.152073 10.289410 6.471211 1.163349 9.004719 20 C 5.574210 7.803983 2.454857 5.389463 6.796674 21 C 6.461093 8.718081 3.724389 4.831538 7.647043 22 C 7.173957 9.428410 4.867713 3.509042 8.249403 23 C 7.105679 9.309316 5.075055 2.592285 8.079928 24 C 6.307304 8.456476 4.238831 3.509303 7.275890 25 C 5.491202 7.665102 2.858278 4.832204 6.594037 26 C 3.957175 4.230314 4.394350 11.253141 4.541230 27 C 4.285867 4.257581 5.157056 11.402332 4.592292 28 C 5.349979 4.781073 6.511980 12.711283 5.402263 29 C 6.050658 5.253951 7.185984 13.809611 6.094378 30 C 5.822862 5.227457 6.663077 13.695268 6.055189 31 C 4.846017 4.735368 5.331350 12.482830 5.329006 32 H 2.100627 2.150663 6.334594 9.547502 1.081667 33 H 3.230928 2.150417 6.103783 12.181741 3.146737 34 H 3.243032 4.991710 1.871808 8.084157 4.357657 35 H 5.084438 6.085165 3.317760 10.924875 6.118958 36 H 6.860001 8.892936 3.349002 7.722081 8.169815 37 H 6.823152 9.041205 4.065968 5.637490 8.038919 38 H 7.994247 10.234654 5.828098 3.490091 9.040852 39 H 6.579988 8.606317 4.881087 3.490950 7.420863 40 H 5.109838 7.162104 2.511483 5.648268 6.180166 41 H 4.072106 4.328934 4.902322 10.586697 4.387442 42 H 6.987800 5.959474 8.262303 14.807481 6.901802 43 H 6.627998 5.917369 7.425752 14.614021 6.839291 44 H 3.262687 3.967536 4.052629 10.891534 4.125051 45 H 2.527361 4.201096 2.745477 9.134458 3.762619 46 H 5.591112 6.853126 2.959141 9.580218 6.575791 47 H 6.617684 7.836885 3.472905 10.541608 7.684978 48 H 6.028915 6.810020 4.157526 11.270953 6.880116 11 12 13 14 15 11 C 0.000000 12 C 2.515772 0.000000 13 C 3.324622 1.554218 0.000000 14 C 4.741743 2.544907 1.562864 0.000000 15 C 5.811152 3.913750 2.553549 1.532993 0.000000 16 C 5.413826 2.953130 2.505723 1.501881 2.481030 17 C 7.162697 4.732627 4.781303 3.914685 4.691833 18 C 6.619437 4.331674 4.226556 3.661954 4.345275 19 C 10.280661 8.883262 8.850620 8.888963 9.228014 20 C 7.320962 5.299312 5.225541 4.916099 5.463685 21 C 8.295116 6.323192 6.462038 6.129626 6.763756 22 C 9.166391 7.399220 7.522736 7.323859 7.871974 23 C 9.169236 7.597734 7.555049 7.514596 7.902882 24 C 8.297943 6.772636 6.532914 6.569579 6.831083 25 C 7.331690 5.582525 5.284294 5.209796 5.523481 26 C 3.187101 2.502813 1.520204 2.534774 3.001412 27 C 3.557470 3.558731 2.529377 3.631806 3.688193 28 C 4.185367 4.691540 3.804251 4.784232 4.697754 29 C 4.494109 5.048782 4.347017 5.135769 5.138230 30 C 4.200541 4.366716 3.844401 4.425746 4.666278 31 C 3.551921 3.092124 2.557075 3.118749 3.625099 32 H 3.131243 4.454039 5.157516 6.595797 7.552550 33 H 1.080664 2.847597 3.526550 4.801407 5.821387 34 H 4.364718 2.663494 1.921351 2.472122 3.048936 35 H 4.863056 2.745056 2.170149 1.093044 2.158204 36 H 8.081062 5.685935 5.840130 4.953267 5.697646 37 H 8.534521 6.468373 6.753555 6.299175 7.052504 38 H 9.997746 8.253839 8.482626 8.257812 8.857770 39 H 8.554733 7.242327 6.880450 7.045105 7.164545 40 H 6.798329 5.117354 4.578843 4.582230 4.735963 41 H 3.863701 3.802560 2.722956 3.875201 3.838250 42 H 5.318108 6.093926 5.431338 6.189529 6.109569 43 H 4.863935 5.049454 4.694525 5.099582 5.379662 44 H 2.727852 1.090509 2.193498 2.811147 4.225806 45 H 3.309888 1.091116 2.181710 2.753197 4.188177 46 H 5.988448 4.210907 2.772416 2.166509 1.092398 47 H 6.772885 4.711499 3.507578 2.172277 1.092947 48 H 5.768989 4.233567 2.815836 2.172030 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431943 0.000000 18 C 2.227408 1.371547 0.000000 19 C 7.726408 6.610150 5.692772 0.000000 20 C 3.590446 2.535613 1.466760 4.226114 0.000000 21 C 4.716911 3.032176 2.500742 3.716800 1.403199 22 C 5.971885 4.410170 3.771764 2.451250 2.424112 23 C 6.314492 5.205632 4.263846 1.428936 2.797179 24 C 5.532193 4.942861 3.760024 2.451194 2.424731 25 C 4.148590 3.760416 2.481914 3.717146 1.402993 26 C 3.850546 6.217400 5.715593 10.202008 6.705079 27 C 4.868786 7.214301 6.515892 10.418974 7.308420 28 C 6.129109 8.515563 7.875196 11.751019 8.693003 29 C 6.577155 8.977081 8.523968 12.809209 9.494922 30 C 5.864810 8.201927 7.933830 12.641595 9.044843 31 C 4.514021 6.830189 6.574584 11.406386 7.713084 32 H 6.758637 7.926789 7.031172 8.800691 7.105544 33 H 5.676864 7.564038 7.156315 11.193026 8.008666 34 H 2.412543 4.131519 3.108312 7.020806 3.706393 35 H 2.121048 4.272443 4.332260 9.781100 5.694175 36 H 3.491446 1.081058 2.215514 6.611625 2.942247 37 H 4.824448 2.746918 2.727967 4.584410 2.163211 38 H 6.862357 5.077646 4.648237 2.673126 3.408997 39 H 6.175225 5.882360 4.631245 2.673437 3.409763 40 H 3.766973 4.026842 2.681376 4.593315 2.152997 41 H 4.889205 7.110249 6.236236 9.646750 6.839676 42 H 7.644950 10.048602 9.603934 13.824327 10.567537 43 H 6.510112 8.765756 8.639068 13.542057 9.826077 44 H 3.359293 5.080098 4.953194 9.799743 6.063415 45 H 2.559078 3.872524 3.486176 8.044664 4.415598 46 H 2.756273 4.797729 4.168789 8.517927 5.050202 47 H 2.702959 4.532684 4.421024 9.433041 5.596881 48 H 3.435157 5.726838 5.396885 10.189258 6.502784 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.411227 1.403056 0.000000 24 C 2.793547 2.431379 1.402168 0.000000 25 C 2.418746 2.793042 2.410854 1.386603 0.000000 26 C 7.967910 8.999578 8.949151 7.849417 6.649574 27 C 8.626879 9.520476 9.268525 8.057382 6.989150 28 C 10.013175 10.904774 10.627393 9.395462 8.354328 29 C 10.780123 11.772859 11.622184 10.444032 9.319504 30 C 10.267402 11.363503 11.376821 10.291339 9.073686 31 C 8.911838 10.034593 10.110730 9.076611 7.824015 32 H 7.865071 8.297085 8.020740 7.270735 6.783028 33 H 9.012578 9.970430 10.030288 9.139858 8.091203 34 H 5.029732 5.920465 5.767928 4.661208 3.470832 35 H 6.797923 8.064072 8.383646 7.524514 6.151345 36 H 2.940067 4.261547 5.278837 5.290386 4.290490 37 H 1.085434 2.135522 3.390985 3.878749 3.406597 38 H 2.149494 1.085107 2.159831 3.413321 3.878108 39 H 3.878757 3.413594 2.159131 1.085230 2.150523 40 H 3.400205 3.877698 3.395894 2.144953 1.084696 41 H 8.174185 8.951450 8.567787 7.305584 6.341078 42 H 11.858689 12.838962 12.658783 11.460819 10.359848 43 H 11.003264 12.152245 12.248367 11.207934 9.956710 44 H 7.008902 8.164244 8.484976 7.726831 6.498109 45 H 5.334252 6.431803 6.740034 6.042557 4.861930 46 H 6.414716 7.393653 7.255658 6.089198 4.861867 47 H 6.811193 7.960517 8.092402 7.110102 5.798272 48 H 7.818081 8.910448 8.888900 7.764423 6.488264 26 27 28 29 30 26 C 0.000000 27 C 1.394768 0.000000 28 C 2.409106 1.387490 0.000000 29 C 2.827367 2.431613 1.387772 0.000000 30 C 2.445078 2.789202 2.385325 1.391875 0.000000 31 C 1.396677 2.382781 2.726773 2.397725 1.386504 32 H 5.507275 5.412133 6.187446 6.972796 7.047374 33 H 3.029439 3.508763 3.876202 3.858905 3.417027 34 H 3.192587 3.612356 4.998962 5.878812 5.632095 35 H 2.761894 4.048125 5.009176 5.062378 4.102027 36 H 7.271825 8.289972 9.586969 10.019056 9.199605 37 H 8.272256 9.073274 10.446657 11.099526 10.461845 38 H 9.975169 10.539489 11.924774 12.764139 12.310490 39 H 8.075321 8.096890 9.379040 10.520087 10.510222 40 H 5.840393 6.067486 7.410505 8.422227 8.265228 41 H 2.147225 1.082981 2.149431 3.407604 3.872095 42 H 3.911823 3.408544 2.150192 1.084655 2.165329 43 H 3.413273 3.873589 3.383485 2.165418 1.084906 44 H 2.739392 3.977535 4.907892 4.960308 4.030901 45 H 3.453169 4.465083 5.683922 6.108601 5.413799 46 H 3.330077 3.685584 4.786179 5.491317 5.257774 47 H 4.009222 4.749021 5.679686 6.002524 5.433568 48 H 2.665100 3.207685 3.967020 4.283601 3.885968 31 32 33 34 35 31 C 0.000000 32 H 6.363750 0.000000 33 H 2.966113 4.162848 0.000000 34 H 4.428284 4.985548 4.936294 0.000000 35 H 2.822223 7.099949 4.713842 3.478311 0.000000 36 H 7.829376 8.731892 8.488229 5.171410 5.219356 37 H 9.082390 8.325366 9.186601 5.558579 6.815383 38 H 10.966790 9.045903 10.806572 6.942705 8.936724 39 H 9.374354 7.323955 9.421220 4.961606 8.060697 40 H 7.073865 6.435871 7.515953 2.703169 5.604278 41 H 3.371251 5.057482 4.094018 3.176242 4.531469 42 H 3.392064 7.729887 4.620947 6.934227 6.071566 43 H 2.137776 7.851844 3.940410 6.552804 4.572863 44 H 2.797327 5.163330 2.684226 3.641845 2.564925 45 H 4.096412 4.613603 3.793014 2.552829 3.055604 46 H 4.260133 7.310182 6.158718 2.615583 3.063798 47 H 4.433332 8.529850 6.745910 3.862389 2.517316 48 H 3.079623 7.764949 5.621581 3.717238 2.482375 36 37 38 39 40 36 H 0.000000 37 H 2.324930 0.000000 38 H 4.726994 2.462532 0.000000 39 H 6.304152 4.963927 4.307897 0.000000 40 H 4.757290 4.302268 4.962782 2.477749 0.000000 41 H 8.185453 8.731890 9.991478 7.243280 5.377556 42 H 11.087192 12.184049 13.834724 11.494642 9.442945 43 H 9.714975 11.114505 13.068528 11.478588 9.188327 44 H 5.966025 7.011436 8.965162 8.253503 6.074827 45 H 4.771293 5.428112 7.243811 6.627496 4.575375 46 H 5.813958 6.860872 8.424755 6.308647 3.967709 47 H 5.432704 7.011945 8.900579 7.515369 5.116982 48 H 6.732076 8.111645 9.907441 8.018037 5.634588 41 42 43 44 45 41 H 0.000000 42 H 4.293576 0.000000 43 H 4.956553 2.523281 0.000000 44 H 4.465570 5.956918 4.509811 0.000000 45 H 4.539648 7.164225 6.067666 1.773171 0.000000 46 H 3.523946 6.455236 6.092792 4.758805 4.400556 47 H 4.917056 6.925777 6.014413 4.911380 4.844914 48 H 3.563146 5.188491 4.586199 4.420183 4.745650 46 47 48 46 H 0.000000 47 H 1.776092 0.000000 48 H 1.774232 1.773323 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327061 0.0737511 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 3134.8705437975 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8161372020 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= -0.000358 0.000002 0.000044 Rot= 1.000000 0.000001 -0.000004 0.000009 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1842. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 3194 2700. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3449. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3111 1499. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368908 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 0.000000063 -0.000003444 -0.000002120 2 9 -0.000001691 -0.000001422 0.000000502 3 9 0.000001018 0.000002824 0.000002316 4 8 0.000001442 0.000001015 0.000001538 5 7 -0.000001620 -0.000004350 0.000000805 6 7 -0.000005210 0.000004763 0.000003727 7 7 -0.000005302 0.000003608 0.000005321 8 7 0.000002172 -0.000002423 -0.000000253 9 7 0.000001146 0.000000273 0.000002135 10 6 0.000001111 0.000000412 -0.000002681 11 6 -0.000002174 0.000002505 -0.000000869 12 6 -0.000000108 0.000004684 0.000000738 13 6 -0.000001000 -0.000003527 0.000001920 14 6 0.000002544 0.000002743 -0.000002668 15 6 0.000000215 -0.000003140 -0.000002454 16 6 -0.000005117 -0.000002180 -0.000000625 17 6 0.000001438 -0.000002699 -0.000000538 18 6 -0.000000998 -0.000001492 -0.000000678 19 6 -0.000002190 0.000004711 -0.000000818 20 6 -0.000000344 0.000000103 -0.000002200 21 6 -0.000000467 -0.000001848 0.000001452 22 6 -0.000002858 0.000000594 0.000000567 23 6 0.000002989 -0.000001596 0.000000507 24 6 0.000000459 0.000000888 0.000000814 25 6 0.000001313 0.000000835 -0.000000648 26 6 0.000001164 0.000000400 -0.000001512 27 6 -0.000000084 0.000000763 0.000001567 28 6 0.000003156 0.000001897 -0.000002455 29 6 0.000000906 0.000000439 0.000001239 30 6 -0.000000348 -0.000000210 0.000000967 31 6 0.000002203 -0.000000714 -0.000003208 32 1 -0.000003190 0.000002613 0.000003031 33 1 -0.000001872 0.000000310 0.000000645 34 1 0.000002218 0.000000645 -0.000001024 35 1 0.000000627 -0.000002362 -0.000001531 36 1 -0.000001423 -0.000002605 -0.000002146 37 1 -0.000000923 -0.000002020 -0.000001024 38 1 -0.000001225 -0.000000706 -0.000000235 39 1 0.000001572 0.000001991 0.000000803 40 1 0.000001578 0.000000505 0.000000654 41 1 0.000001495 0.000001896 0.000001472 42 1 0.000001656 0.000001066 0.000000320 43 1 0.000000067 -0.000000791 -0.000000238 44 1 -0.000001823 -0.000001825 0.000000787 45 1 -0.000002273 -0.000000833 -0.000001026 46 1 0.000003512 -0.000000278 -0.000000534 47 1 0.000003457 -0.000001226 -0.000001482 48 1 0.000002719 -0.000000793 -0.000000860 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005321 RMS 0.000002049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002703 RMS 0.000000782 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= -2.11D-09 DEPred=-2.19D-09 R= 9.64D-01 Trust test= 9.64D-01 RLast= 7.48D-04 DXMaxT set to 6.31D-02 ITU= 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00225 0.00322 0.00347 0.00493 0.00819 Eigenvalues --- 0.00975 0.01148 0.01359 0.01640 0.01646 Eigenvalues --- 0.01804 0.01883 0.02045 0.02065 0.02124 Eigenvalues --- 0.02131 0.02151 0.02168 0.02171 0.02179 Eigenvalues --- 0.02192 0.02202 0.02204 0.02217 0.02222 Eigenvalues --- 0.02229 0.02239 0.02245 0.02276 0.02333 Eigenvalues --- 0.02423 0.02480 0.02533 0.03090 0.03217 Eigenvalues --- 0.04555 0.04795 0.04870 0.05155 0.05468 Eigenvalues --- 0.05564 0.05632 0.05985 0.06062 0.06738 Eigenvalues --- 0.06903 0.08458 0.08502 0.09465 0.12501 Eigenvalues --- 0.14849 0.15709 0.15883 0.15993 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16005 0.16019 Eigenvalues --- 0.16033 0.16096 0.16133 0.16714 0.17575 Eigenvalues --- 0.18894 0.19492 0.20765 0.22033 0.22435 Eigenvalues --- 0.22485 0.22990 0.23380 0.23484 0.23839 Eigenvalues --- 0.23986 0.24616 0.24859 0.24950 0.24999 Eigenvalues --- 0.25027 0.25139 0.25496 0.25869 0.26423 Eigenvalues --- 0.27489 0.28738 0.29349 0.30141 0.30467 Eigenvalues --- 0.31558 0.33216 0.34439 0.34457 0.34532 Eigenvalues --- 0.34607 0.34718 0.34837 0.35049 0.35294 Eigenvalues --- 0.35361 0.35389 0.35420 0.35426 0.35479 Eigenvalues --- 0.35647 0.35890 0.35918 0.36387 0.36691 Eigenvalues --- 0.40307 0.41206 0.41654 0.41982 0.42343 Eigenvalues --- 0.43143 0.43746 0.45330 0.45625 0.46380 Eigenvalues --- 0.46631 0.46814 0.47003 0.47328 0.47483 Eigenvalues --- 0.47760 0.47837 0.49482 0.50084 0.52354 Eigenvalues --- 0.53238 0.54087 0.54683 0.56116 0.59923 Eigenvalues --- 0.64435 0.66878 1.26433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-6.39975484D-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: 1.27524 -0.27524 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00007369 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 -0.00000 0.00000 -0.00000 -0.00000 3.27922 R2 3.24076 0.00000 -0.00000 0.00000 -0.00000 3.24076 R3 2.56180 0.00000 -0.00000 0.00000 0.00000 2.56181 R4 2.54429 -0.00000 0.00000 -0.00000 0.00000 2.54429 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.84976 -0.00000 0.00000 -0.00000 -0.00000 1.84976 R7 2.54952 -0.00000 0.00000 -0.00000 0.00000 2.54952 R8 2.54118 0.00000 -0.00000 0.00000 0.00000 2.54118 R9 2.72580 -0.00000 0.00000 -0.00000 -0.00000 2.72580 R10 2.49746 0.00000 -0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 -0.00000 -0.00000 -0.00000 2.56656 R12 2.49831 -0.00000 0.00000 -0.00000 0.00000 2.49831 R13 2.46475 0.00000 -0.00000 0.00000 0.00000 2.46475 R14 2.60058 0.00000 0.00000 -0.00000 0.00000 2.60059 R15 2.19841 0.00000 -0.00000 0.00000 0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 -0.00000 0.00001 0.00000 2.93705 R19 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95339 0.00000 -0.00000 -0.00000 -0.00000 2.95338 R22 2.87277 0.00000 -0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83814 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 0.00000 2.59185 R30 2.04290 0.00000 -0.00000 0.00000 0.00000 2.04290 R31 2.77178 0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70030 -0.00000 0.00000 -0.00000 -0.00000 2.70029 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65167 R34 2.65127 0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61887 -0.00000 -0.00000 -0.00000 -0.00000 2.61887 R36 2.05117 -0.00000 -0.00000 -0.00000 -0.00000 2.05117 R37 2.65139 0.00000 -0.00000 0.00000 0.00000 2.65139 R38 2.05055 -0.00000 0.00000 -0.00000 0.00000 2.05056 R39 2.64971 0.00000 -0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 0.00000 -0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 -0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 0.00000 -0.00000 0.00000 0.00000 2.62198 R46 2.04654 0.00000 -0.00000 0.00000 0.00000 2.04654 R47 2.62251 -0.00000 -0.00000 0.00000 -0.00000 2.62251 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 -0.00000 0.00000 -0.00000 2.04970 R50 2.62011 -0.00000 -0.00000 -0.00000 -0.00000 2.62011 R51 2.05018 -0.00000 0.00000 -0.00000 0.00000 2.05018 A1 1.56443 0.00000 -0.00000 0.00000 -0.00000 1.56443 A2 1.85047 0.00000 -0.00001 0.00002 0.00001 1.85048 A3 1.91559 -0.00000 -0.00000 -0.00000 -0.00000 1.91559 A4 2.11243 0.00000 0.00000 0.00000 0.00001 2.11244 A5 2.25108 -0.00000 -0.00000 -0.00000 -0.00001 2.25107 A6 1.78642 0.00000 0.00000 0.00000 0.00000 1.78642 A7 1.78448 0.00000 -0.00000 0.00000 0.00000 1.78448 A8 1.96126 -0.00000 0.00000 -0.00000 0.00000 1.96126 A9 2.01068 -0.00000 -0.00000 -0.00000 -0.00000 2.01067 A10 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A11 2.15102 0.00000 -0.00000 0.00001 0.00000 2.15102 A12 1.92757 -0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 0.00000 -0.00000 0.00000 -0.00000 2.21177 A15 1.94258 -0.00000 0.00000 0.00000 0.00001 1.94259 A16 1.90266 0.00000 -0.00000 0.00000 0.00000 1.90266 A17 1.86640 0.00000 0.00000 0.00000 0.00001 1.86640 A18 1.93474 0.00000 -0.00000 0.00000 -0.00000 1.93474 A19 1.91789 -0.00000 0.00000 -0.00001 -0.00001 1.91788 A20 1.89780 -0.00000 0.00000 -0.00001 -0.00000 1.89780 A21 1.91675 -0.00000 0.00000 0.00000 0.00000 1.91675 A22 1.93027 0.00000 -0.00000 0.00001 0.00001 1.93028 A23 1.87350 -0.00000 -0.00000 -0.00000 -0.00000 1.87349 A24 1.91043 0.00000 -0.00000 0.00001 0.00000 1.91043 A25 1.90219 0.00000 0.00000 -0.00000 0.00000 1.90219 A26 1.93026 -0.00000 0.00000 -0.00002 -0.00001 1.93024 A27 1.93973 -0.00000 0.00000 -0.00000 0.00000 1.93973 A28 1.91417 0.00000 0.00000 0.00001 0.00001 1.91418 A29 1.89003 -0.00000 -0.00000 0.00000 -0.00000 1.89003 A30 1.91406 -0.00000 -0.00000 -0.00001 -0.00001 1.91406 A31 1.90935 0.00000 0.00000 -0.00000 -0.00000 1.90935 A32 1.89582 -0.00000 -0.00000 0.00000 0.00000 1.89583 A33 1.92140 -0.00000 -0.00000 -0.00000 -0.00001 1.92140 A34 1.92880 -0.00000 0.00000 -0.00000 0.00000 1.92880 A35 1.92829 -0.00000 0.00000 -0.00000 0.00000 1.92829 A36 1.89764 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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=-6.432962D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995452 7.984283 6.706312 2 9 0 -2.014315 10.796711 2.824186 3 9 0 2.463788 9.476411 0.054319 4 8 0 1.049200 8.394177 4.507361 5 7 0 1.083015 11.160031 5.095522 6 7 0 2.108693 10.875529 5.924526 7 7 0 2.700841 12.490050 4.453952 8 7 0 -0.529438 7.361496 6.476602 9 7 0 3.815014 4.264263 11.912581 10 6 0 3.051107 11.699931 5.501635 11 6 0 1.454040 12.115015 4.224509 12 6 0 -0.144488 10.404097 5.144597 13 6 0 -0.084101 9.167650 4.204836 14 6 0 -1.387667 8.322009 4.372602 15 6 0 -1.376642 7.099747 3.447386 16 6 0 -1.519690 7.874229 5.800088 17 6 0 -2.201419 7.296714 8.061958 18 6 0 -0.888171 7.035718 7.764633 19 6 0 3.016104 4.736476 11.211053 20 6 0 0.111763 6.450627 8.664180 21 6 0 -0.089831 6.417350 10.052425 22 6 0 0.857300 5.852901 10.892012 23 6 0 2.034537 5.316034 10.349374 24 6 0 2.251835 5.351001 8.964588 25 6 0 1.295127 5.914759 8.134193 26 6 0 0.062854 9.644512 2.768858 27 6 0 1.203664 9.323523 2.033404 28 6 0 1.350601 9.800524 0.738795 29 6 0 0.394213 10.599712 0.128442 30 6 0 -0.749326 10.926291 0.851618 31 6 0 -0.894018 10.448209 2.145022 32 1 0 4.024382 11.736051 5.972203 33 1 0 0.792742 12.501806 3.462333 34 1 0 0.850001 7.941949 5.352324 35 1 0 -2.242512 8.956736 4.125405 36 1 0 -2.739544 7.104403 8.979632 37 1 0 -0.985635 6.851945 10.484662 38 1 0 0.697538 5.832500 11.965100 39 1 0 3.163784 4.934578 8.549058 40 1 0 1.454518 5.936975 7.061503 41 1 0 1.972622 8.706148 2.481063 42 1 0 0.543435 10.955698 -0.885206 43 1 0 -1.529805 11.547837 0.425525 44 1 0 -0.974939 11.057080 4.874089 45 1 0 -0.276466 10.078950 6.177745 46 1 0 -0.498391 6.482889 3.651092 47 1 0 -2.273748 6.494753 3.601378 48 1 0 -1.346479 7.412740 2.400483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893187 0.000000 3 F 8.733771 5.428514 0.000000 4 O 4.621970 4.241506 4.796027 0.000000 5 N 5.414233 3.858034 5.491342 2.827902 0.000000 6 N 5.918006 5.159217 6.045077 3.047621 1.349150 7 N 7.604131 5.268418 5.338069 4.416667 2.190416 8 N 2.553792 5.229312 7.394456 2.726983 4.351581 9 N 9.344850 12.619543 13.023467 8.918699 10.074112 10 C 7.198483 5.800262 5.912887 3.990517 2.080818 11 C 6.558984 3.965894 5.037093 3.753470 1.344736 12 C 4.052462 3.005779 5.794363 2.422961 1.442431 13 C 4.016678 2.878500 4.879945 1.405045 2.474887 14 C 2.853985 2.985704 5.900332 2.441656 3.831612 15 C 3.744803 3.802966 5.648923 2.946829 5.025154 16 C 1.735289 4.200184 7.172792 2.922444 4.250527 17 C 1.714939 6.302320 9.520374 4.940254 5.874732 18 C 2.541742 6.310411 8.754516 4.025995 5.293362 19 C 8.184115 11.505264 12.134445 7.885872 9.077368 20 C 3.979967 7.583811 9.424283 4.683516 5.988083 21 C 4.700466 8.667750 10.762944 5.996080 6.959848 22 C 6.075078 9.888238 11.539767 6.874495 7.862307 23 C 6.759603 10.151821 11.112208 6.676449 7.915849 24 C 6.290310 9.249883 9.821244 5.529387 7.076768 25 C 4.973011 7.936122 8.907048 4.400217 6.065591 26 C 5.254820 2.375975 3.627873 2.357670 2.958191 27 C 6.423567 3.626432 2.351184 2.647264 3.572658 28 C 7.602510 4.082145 1.346381 4.033701 4.571753 29 C 7.848482 3.620339 2.355936 4.946546 5.045819 30 C 6.926610 2.346916 3.614130 4.796952 4.628480 31 C 5.593955 1.355649 4.073117 3.684534 3.622265 32 H 7.993294 6.874462 6.524015 4.708035 3.122820 33 H 6.729178 3.345766 4.853860 4.246230 2.133524 34 H 4.077081 4.769220 5.746977 0.978853 3.236711 35 H 2.858962 2.265117 6.244443 3.361210 4.105456 36 H 2.451053 7.214472 10.600108 6.001608 6.793113 37 H 4.426904 8.677687 11.295061 6.499782 7.202899 38 H 6.776665 10.749597 12.580319 7.893270 8.701855 39 H 7.115659 9.692857 9.658098 5.724999 7.417060 40 H 4.911197 7.321523 7.914977 3.567319 5.593157 41 H 6.561675 4.514849 2.592997 2.248537 3.694366 42 H 8.887304 4.508542 2.599759 5.991408 6.008494 43 H 7.368536 2.559788 4.514131 5.766994 5.365267 44 H 4.108722 2.313049 6.128094 3.364919 2.072391 45 H 3.472736 3.844692 6.735606 2.717726 2.046493 46 H 4.221832 4.646597 5.538272 2.604084 5.144209 47 H 3.518546 4.379289 6.626927 3.933268 5.938446 48 H 4.646067 3.475168 4.927611 3.337878 5.216116 6 7 8 9 10 6 N 0.000000 7 N 2.262720 0.000000 8 N 4.428651 6.389669 0.000000 9 N 9.081694 11.159574 7.616888 0.000000 10 C 1.321597 1.358165 5.709018 9.847484 0.000000 11 C 2.203396 1.322047 5.621570 11.238992 2.086616 12 C 2.430506 3.595008 3.343627 9.958956 3.466769 13 C 3.268415 4.342384 2.936228 9.932554 4.233635 14 C 4.599289 5.839098 2.466973 10.019205 5.691026 15 C 5.704412 6.833330 3.156329 10.327284 6.707204 16 C 4.710462 6.397715 1.304287 8.879949 5.968019 17 C 5.996133 8.001287 2.305010 7.760188 7.316598 18 C 5.206855 7.320611 1.376171 6.856120 6.511064 19 C 8.152223 10.289592 6.471215 1.163350 9.004909 20 C 5.574334 7.804100 2.454857 5.389467 6.796811 21 C 6.461302 8.718281 3.724403 4.831540 7.647277 22 C 7.174168 9.428626 4.867725 3.509046 8.249650 23 C 7.105826 9.309482 5.075061 2.592284 8.080107 24 C 6.307367 8.456563 4.238826 3.509301 7.275974 25 C 5.491244 7.665159 2.858268 4.832203 6.594092 26 C 3.957158 4.230319 4.394352 11.253153 4.541197 27 C 4.285865 4.257638 5.157054 11.402342 4.592275 28 C 5.349967 4.781117 6.511976 12.711294 5.402232 29 C 6.050628 5.253946 7.185979 13.809624 6.094322 30 C 5.822821 5.227409 6.663074 13.695281 6.055119 31 C 4.845981 4.735322 5.331351 12.482844 5.328946 32 H 2.100627 2.150665 6.334700 9.547751 1.081667 33 H 3.230929 2.150416 6.103832 12.181869 3.146739 34 H 3.243087 4.991783 1.871838 8.084160 4.357705 35 H 5.084446 6.085145 3.317761 10.924881 6.118949 36 H 6.860063 8.892961 3.349003 7.722099 8.169882 37 H 6.823411 9.041449 4.065994 5.637488 8.039205 38 H 7.994500 10.234917 5.828113 3.490098 9.041151 39 H 6.579992 8.606356 4.881076 3.490946 7.420883 40 H 5.109792 7.162083 2.511464 5.648262 6.180125 41 H 4.072121 4.329031 4.902318 10.586704 4.387451 42 H 6.987768 5.959466 8.262297 14.807494 6.901741 43 H 6.627946 5.917292 7.425747 14.614034 6.839208 44 H 3.262693 3.967527 4.052636 10.891573 4.125059 45 H 2.527379 4.201097 2.745517 9.134502 3.762638 46 H 5.591125 6.853148 2.959125 9.580186 6.575787 47 H 6.617704 7.836899 3.472862 10.541546 7.684981 48 H 6.028930 6.810037 4.157515 11.270933 6.880110 11 12 13 14 15 11 C 0.000000 12 C 2.515769 0.000000 13 C 3.324639 1.554220 0.000000 14 C 4.741742 2.544908 1.562862 0.000000 15 C 5.811160 3.913752 2.553549 1.532994 0.000000 16 C 5.413851 2.953148 2.505729 1.501882 2.481026 17 C 7.162710 4.732631 4.781300 3.914686 4.691837 18 C 6.619492 4.331700 4.226561 3.661955 4.345265 19 C 10.280792 8.883308 8.850630 8.888962 9.227990 20 C 7.321044 5.299345 5.225546 4.916096 5.463666 21 C 8.295271 6.323283 6.462081 6.129640 6.763734 22 C 9.166557 7.399307 7.522773 7.323870 7.871949 23 C 9.169356 7.597778 7.555060 7.514597 7.902861 24 C 8.297994 6.772627 6.532890 6.569566 6.831067 25 C 7.331716 5.582502 5.284261 5.209779 5.523469 26 C 3.187115 2.502818 1.520206 2.534762 3.001395 27 C 3.557535 3.558747 2.529378 3.631787 3.688157 28 C 4.185423 4.691554 3.804253 4.784211 4.697714 29 C 4.494123 5.048789 4.347018 5.135749 5.138196 30 C 4.200509 4.366713 3.844400 4.425731 4.666259 31 C 3.551884 3.092118 2.557075 3.118739 3.625090 32 H 3.131247 4.454044 5.157510 6.595807 7.552554 33 H 1.080664 2.847595 3.526579 4.801403 5.821399 34 H 4.364780 2.663519 1.921359 2.472136 3.048939 35 H 4.863028 2.745053 2.170146 1.093044 2.158205 36 H 8.081062 5.685929 5.840123 4.953267 5.697654 37 H 8.534720 6.468509 6.753627 6.299206 7.052485 38 H 9.997951 8.253954 8.482681 8.257829 8.857741 39 H 8.554743 7.242283 6.880402 7.045082 7.164530 40 H 6.798287 5.117277 4.578772 4.582204 4.735963 41 H 3.863794 3.802578 2.722956 3.875181 3.838212 42 H 5.318120 6.093934 5.431339 6.189509 6.109534 43 H 4.863876 5.049444 4.694522 5.099567 5.379647 44 H 2.727841 1.090509 2.193499 2.811128 4.225793 45 H 3.309885 1.091116 2.181707 2.753207 4.188185 46 H 5.988458 4.210900 2.772401 2.166507 1.092399 47 H 6.772889 4.711501 3.507576 2.172278 1.092946 48 H 5.769000 4.233576 2.815847 2.172032 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431941 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726414 6.610156 5.692775 0.000000 20 C 3.590447 2.535616 1.466760 4.226118 0.000000 21 C 4.716924 3.032168 2.500744 3.716799 1.403201 22 C 5.971896 4.410166 3.771767 2.451250 2.424115 23 C 6.314499 5.205640 4.263850 1.428934 2.797184 24 C 5.532191 4.942875 3.760027 2.451194 2.424733 25 C 4.148586 3.760432 2.481917 3.717147 1.402993 26 C 3.850545 6.217395 5.715594 10.202017 6.705082 27 C 4.868780 7.214292 6.515889 10.418982 7.308418 28 C 6.129100 8.515552 7.875192 11.751028 8.693001 29 C 6.577145 8.977069 8.523964 12.809219 9.494920 30 C 5.864801 8.201915 7.933827 12.641605 9.044842 31 C 4.514017 6.830180 6.574585 11.406396 7.713086 32 H 6.758700 7.926878 7.031295 8.800922 7.105705 33 H 5.676875 7.564030 7.156352 11.193139 8.008728 34 H 2.412574 4.131539 3.108333 7.020809 3.706404 35 H 2.121051 4.272448 4.332266 9.781107 5.694179 36 H 3.491443 1.081058 2.215518 6.611641 2.942258 37 H 4.824471 2.746897 2.727972 4.584405 2.163214 38 H 6.862370 5.077636 4.648239 2.673127 3.409000 39 H 6.175218 5.882377 4.631248 2.673438 3.409764 40 H 3.766966 4.026869 2.681384 4.593312 2.152999 41 H 4.889198 7.110241 6.236232 9.646755 6.839672 42 H 7.644938 10.048589 9.603929 13.824337 10.567534 43 H 6.510101 8.765741 8.639063 13.542065 9.826074 44 H 3.359281 5.080071 4.953193 9.799774 6.063425 45 H 2.559106 3.872537 3.486209 8.044702 4.415632 46 H 2.756277 4.797745 4.168785 8.517902 5.050187 47 H 2.702939 4.532675 4.420991 9.432986 5.596836 48 H 3.435155 5.726839 5.396879 10.189243 6.502772 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411227 1.403057 0.000000 24 C 2.793545 2.431377 1.402168 0.000000 25 C 2.418744 2.793042 2.410856 1.386603 0.000000 26 C 7.967951 8.999616 8.949161 7.849391 6.649539 27 C 8.626916 9.520511 9.268532 8.057351 6.989111 28 C 10.013212 10.904810 10.627401 9.395432 8.354290 29 C 10.780162 11.772896 11.622192 10.444003 9.319467 30 C 10.267440 11.363540 11.376829 10.291312 9.073651 31 C 8.911879 10.034631 10.110740 9.076586 7.823983 32 H 7.865339 8.297372 8.020956 7.270843 6.783103 33 H 9.012706 9.970569 10.030389 9.139900 8.091221 34 H 5.029775 5.920500 5.767934 4.661180 3.470797 35 H 6.797947 8.064093 8.383654 7.524505 6.151333 36 H 2.940052 4.261542 5.278854 5.290416 4.290523 37 H 1.085433 2.135517 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159832 3.413320 3.878108 39 H 3.878755 3.413593 2.159131 1.085230 2.150523 40 H 3.400205 3.877697 3.395893 2.144950 1.084695 41 H 8.174218 8.951482 8.567791 7.305551 6.341036 42 H 11.858727 12.838999 12.658791 11.460790 10.359810 43 H 11.003301 12.152280 12.248375 11.207907 9.956675 44 H 7.008971 8.164311 8.485004 7.726810 6.498072 45 H 5.334350 6.431891 6.740073 6.042541 4.861901 46 H 6.414693 7.393626 7.255636 6.089183 4.861859 47 H 6.811130 7.960451 8.092351 7.110069 5.798247 48 H 7.818068 8.910432 8.888887 7.764413 6.488256 26 27 28 29 30 26 C 0.000000 27 C 1.394767 0.000000 28 C 2.409105 1.387491 0.000000 29 C 2.827366 2.431614 1.387771 0.000000 30 C 2.445077 2.789203 2.385325 1.391876 0.000000 31 C 1.396677 2.382781 2.726771 2.397724 1.386503 32 H 5.507237 5.412105 6.187400 6.972727 7.047297 33 H 3.029484 3.508871 3.876311 3.858965 3.417024 34 H 3.192588 3.612348 4.998955 5.878808 5.632095 35 H 2.761878 4.048102 5.009149 5.062351 4.102003 36 H 7.271815 8.289962 9.586957 10.019040 9.199587 37 H 8.272327 9.073340 10.446724 11.099596 10.461916 38 H 9.975225 10.539544 11.924832 12.764198 12.310548 39 H 8.075269 8.096831 9.378981 10.520030 10.510169 40 H 5.840322 6.067406 7.410428 8.422155 8.265160 41 H 2.147223 1.082981 2.149434 3.407606 3.872096 42 H 3.911822 3.408545 2.150191 1.084655 2.165330 43 H 3.413271 3.873590 3.383486 2.165420 1.084906 44 H 2.739408 3.977565 4.907924 4.960335 4.030915 45 H 3.453170 4.465089 5.683929 6.108606 5.413798 46 H 3.330043 3.685527 4.786120 5.491268 5.257741 47 H 4.009211 4.748987 5.679649 6.002498 5.433559 48 H 2.665094 3.207657 3.966984 4.283569 3.885951 31 32 33 34 35 31 C 0.000000 32 H 6.363686 0.000000 33 H 2.966096 4.162850 0.000000 34 H 4.428288 4.985595 4.936359 0.000000 35 H 2.822207 7.099945 4.713805 3.478328 0.000000 36 H 7.829362 8.731981 8.488203 5.171429 5.219358 37 H 9.082462 8.325687 9.186766 5.558648 6.815427 38 H 10.966848 9.046249 10.806745 6.942753 8.936753 39 H 9.374304 7.323992 9.421229 4.961551 8.060677 40 H 7.073800 6.435842 7.515915 2.703082 5.604254 41 H 3.371250 5.057479 4.094145 3.176227 4.531447 42 H 3.392063 7.729812 4.621005 6.934223 6.071538 43 H 2.137773 7.851754 3.940365 6.552805 4.572840 44 H 2.797334 5.163338 2.684210 3.641862 2.564901 45 H 4.096411 4.613624 3.793007 2.552846 3.055618 46 H 4.260110 7.310181 6.158735 2.615570 3.063797 47 H 4.433334 8.529856 6.745916 3.862382 2.517327 48 H 3.079620 7.764943 5.621600 3.717251 2.482369 36 37 38 39 40 36 H 0.000000 37 H 2.324876 0.000000 38 H 4.726974 2.462526 0.000000 39 H 6.304190 4.963924 4.307897 0.000000 40 H 4.757337 4.302271 4.962781 2.477743 0.000000 41 H 8.185444 8.731951 9.991529 7.243217 5.377470 42 H 11.087175 12.184119 13.834784 11.494584 9.442872 43 H 9.714953 11.114574 13.068585 11.478535 9.188262 44 H 5.965984 7.011548 8.965257 8.253451 6.074744 45 H 4.771294 5.428261 7.243928 6.627444 4.575291 46 H 5.813982 6.860852 8.424724 6.308635 3.967717 47 H 5.432702 7.011877 8.900503 7.515347 5.116986 48 H 6.732080 8.111637 9.907424 8.018026 5.634587 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523285 0.000000 44 H 4.465598 5.956946 4.509815 0.000000 45 H 4.539652 7.164231 6.067662 1.773167 0.000000 46 H 3.523883 6.455185 6.092766 4.758785 4.400554 47 H 4.917014 6.925748 6.014412 4.911366 4.844922 48 H 3.563120 5.188456 4.586185 4.420179 4.745663 46 47 48 46 H 0.000000 47 H 1.776093 0.000000 48 H 1.774232 1.773324 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327056 0.0737504 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 3134.8673201451 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8129136597 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= -0.000120 -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 3.55D-15 for 1507. 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 3.55D-15 for 1507. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2428 95. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 A.U. after 5 cycles NFock= 5 Conv=0.36D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000311 -0.000002763 -0.000002014 2 9 -0.000001842 -0.000001507 -0.000000257 3 9 0.000000646 0.000002950 0.000002329 4 8 0.000000003 0.000000963 0.000002053 5 7 -0.000001019 -0.000001505 0.000001692 6 7 -0.000002700 -0.000002421 -0.000001138 7 7 -0.000002201 -0.000001610 -0.000001163 8 7 0.000002450 -0.000002092 0.000000058 9 7 0.000000876 0.000001336 0.000002068 10 6 -0.000005202 0.000007758 0.000004681 11 6 -0.000001811 0.000004500 0.000001496 12 6 -0.000000694 0.000002506 0.000001467 13 6 0.000000745 -0.000002144 0.000001106 14 6 0.000000987 -0.000000207 -0.000001693 15 6 0.000001791 -0.000002587 -0.000002287 16 6 -0.000002273 -0.000001174 -0.000001044 17 6 0.000000548 -0.000003430 -0.000000561 18 6 -0.000000976 -0.000000577 -0.000001467 19 6 -0.000001256 0.000002487 -0.000000487 20 6 -0.000000167 -0.000000517 -0.000001070 21 6 -0.000000411 -0.000001401 0.000000770 22 6 -0.000002268 0.000000329 0.000000357 23 6 0.000001639 -0.000000158 0.000000345 24 6 0.000000943 0.000000948 0.000000540 25 6 0.000000923 0.000000500 -0.000000173 26 6 0.000001157 0.000000886 -0.000000560 27 6 0.000000151 0.000001264 0.000001004 28 6 0.000003979 0.000001252 -0.000001880 29 6 0.000000282 0.000000699 0.000001397 30 6 -0.000000256 -0.000000025 -0.000000071 31 6 0.000002199 -0.000000659 -0.000001875 32 1 -0.000003280 0.000002567 0.000002627 33 1 -0.000002285 0.000000283 0.000000781 34 1 0.000000674 0.000001562 -0.000001330 35 1 0.000000585 -0.000002239 -0.000001348 36 1 -0.000001140 -0.000003008 -0.000002087 37 1 -0.000001205 -0.000001886 -0.000001106 38 1 -0.000001223 -0.000000669 -0.000000255 39 1 0.000001434 0.000001983 0.000000871 40 1 0.000001394 0.000000683 0.000000321 41 1 0.000001536 0.000001848 0.000001114 42 1 0.000001609 0.000001122 0.000000252 43 1 0.000000283 -0.000000819 -0.000000469 44 1 -0.000001507 -0.000001532 0.000000538 45 1 -0.000001868 -0.000000968 -0.000000457 46 1 0.000002851 -0.000000288 -0.000000690 47 1 0.000002986 -0.000001441 -0.000001498 48 1 0.000002602 -0.000000801 -0.000000885 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007758 RMS 0.000001794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002931 RMS 0.000000577 Search for a local minimum. Step number 16 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -3.99D-10 DEPred=-6.43D-10 R= 6.20D-01 Trust test= 6.20D-01 RLast= 3.02D-04 DXMaxT set to 6.31D-02 ITU= 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00196 0.00314 0.00352 0.00451 0.00821 Eigenvalues --- 0.00956 0.01142 0.01381 0.01619 0.01649 Eigenvalues --- 0.01805 0.01885 0.02047 0.02064 0.02124 Eigenvalues --- 0.02132 0.02148 0.02168 0.02171 0.02180 Eigenvalues --- 0.02191 0.02202 0.02204 0.02217 0.02224 Eigenvalues --- 0.02228 0.02242 0.02245 0.02279 0.02346 Eigenvalues --- 0.02450 0.02481 0.02529 0.03173 0.04475 Eigenvalues --- 0.04774 0.04873 0.05018 0.05449 0.05557 Eigenvalues --- 0.05631 0.05732 0.06032 0.06225 0.06714 Eigenvalues --- 0.07048 0.08410 0.08523 0.09429 0.12452 Eigenvalues --- 0.14798 0.15681 0.15885 0.15992 0.15999 Eigenvalues --- 0.16000 0.16000 0.16002 0.16007 0.16020 Eigenvalues --- 0.16033 0.16093 0.16187 0.16750 0.17724 Eigenvalues --- 0.19006 0.19657 0.20529 0.22029 0.22401 Eigenvalues --- 0.22754 0.23056 0.23426 0.23520 0.23830 Eigenvalues --- 0.24105 0.24649 0.24881 0.24962 0.25008 Eigenvalues --- 0.25027 0.25169 0.25504 0.25846 0.26471 Eigenvalues --- 0.27323 0.28701 0.29367 0.30154 0.30494 Eigenvalues --- 0.31549 0.33217 0.34431 0.34467 0.34546 Eigenvalues --- 0.34624 0.34717 0.34861 0.34996 0.35289 Eigenvalues --- 0.35361 0.35391 0.35415 0.35431 0.35454 Eigenvalues --- 0.35652 0.35888 0.35915 0.36427 0.36717 Eigenvalues --- 0.40460 0.41103 0.41672 0.42194 0.42378 Eigenvalues --- 0.43192 0.43569 0.45342 0.45754 0.46366 Eigenvalues --- 0.46631 0.46810 0.47061 0.47181 0.47330 Eigenvalues --- 0.47751 0.47852 0.49231 0.49897 0.52344 Eigenvalues --- 0.53223 0.54121 0.55353 0.56141 0.59865 Eigenvalues --- 0.64417 0.67474 1.26586 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-3.60440710D-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= 1.96254706D-03 Quartic linear search produced a step of -0.27789. Iteration 1 RMS(Cart)= 0.00004580 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 -0.00000 0.00000 -0.00000 -0.00000 3.27922 R2 3.24076 0.00000 0.00000 0.00000 0.00000 3.24076 R3 2.56181 0.00000 -0.00000 0.00000 0.00000 2.56181 R4 2.54429 -0.00000 -0.00000 -0.00000 -0.00000 2.54429 R5 2.65515 -0.00000 -0.00000 0.00000 -0.00000 2.65515 R6 1.84976 -0.00000 0.00000 -0.00000 -0.00000 1.84976 R7 2.54952 -0.00000 -0.00000 -0.00000 -0.00000 2.54952 R8 2.54118 0.00000 -0.00000 0.00000 0.00000 2.54119 R9 2.72580 -0.00000 0.00000 -0.00000 -0.00000 2.72580 R10 2.49746 0.00000 -0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49831 -0.00000 -0.00000 -0.00000 -0.00000 2.49831 R13 2.46475 0.00000 -0.00000 0.00000 0.00000 2.46475 R14 2.60059 0.00000 -0.00000 0.00000 0.00000 2.60059 R15 2.19841 0.00000 -0.00000 0.00000 0.00000 2.19841 R16 2.04405 -0.00000 -0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 -0.00000 0.00000 0.00000 2.93705 R19 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87277 0.00000 -0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 -0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 -0.00000 0.00000 0.00000 2.83815 R25 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R26 2.06433 0.00000 -0.00000 0.00000 0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 -0.00000 -0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 0.00000 -0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77177 R32 2.70029 -0.00000 0.00000 -0.00000 -0.00000 2.70029 R33 2.65167 0.00000 -0.00000 0.00000 0.00000 2.65167 R34 2.65127 0.00000 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1.56443 A2 1.85048 -0.00000 -0.00000 0.00001 0.00000 1.85048 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11244 -0.00000 -0.00000 0.00000 0.00000 2.11244 A5 2.25107 -0.00000 0.00000 -0.00000 -0.00000 2.25107 A6 1.78642 -0.00000 -0.00000 -0.00000 -0.00000 1.78642 A7 1.78448 -0.00000 -0.00000 0.00000 0.00000 1.78448 A8 1.96126 -0.00000 -0.00000 -0.00000 -0.00000 1.96126 A9 2.01067 0.00000 0.00000 -0.00000 0.00000 2.01067 A10 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A11 2.15102 0.00000 -0.00000 0.00000 0.00000 2.15103 A12 1.92757 -0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14381 -0.00000 -0.00000 0.00000 0.00000 2.14382 A14 2.21177 0.00000 0.00000 -0.00000 0.00000 2.21177 A15 1.94259 -0.00000 -0.00000 -0.00000 -0.00000 1.94258 A16 1.90266 0.00000 -0.00000 0.00000 0.00000 1.90267 A17 1.86640 0.00000 -0.00000 0.00001 0.00000 1.86641 A18 1.93474 0.00000 0.00000 0.00000 0.00000 1.93474 A19 1.91788 0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89780 -0.00000 0.00000 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0.00000 0.00000 -0.00000 0.00000 3.14113 D119 -3.14041 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D120 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13078 0.00000 0.00000 0.00000 0.00000 3.13078 D122 0.00047 0.00000 -0.00000 0.00000 0.00000 0.00047 D123 -0.00977 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 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000224 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-3.138756D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995444 7.984305 6.706326 2 9 0 -2.014293 10.796724 2.824210 3 9 0 2.463772 9.476368 0.054308 4 8 0 1.049220 8.394185 4.507379 5 7 0 1.083025 11.160059 5.095492 6 7 0 2.108731 10.875586 5.924469 7 7 0 2.700807 12.490099 4.453857 8 7 0 -0.529438 7.361489 6.476613 9 7 0 3.814977 4.264196 11.912587 10 6 0 3.051106 11.700024 5.501560 11 6 0 1.454005 12.115042 4.224458 12 6 0 -0.144463 10.404107 5.144611 13 6 0 -0.084082 9.167655 4.204853 14 6 0 -1.387651 8.322021 4.372616 15 6 0 -1.376630 7.099759 3.447397 16 6 0 -1.519685 7.874233 5.800099 17 6 0 -2.201420 7.296724 8.061971 18 6 0 -0.888174 7.035715 7.764645 19 6 0 3.016077 4.736426 11.211060 20 6 0 0.111754 6.450613 8.664190 21 6 0 -0.089864 6.417287 10.052432 22 6 0 0.857261 5.852827 10.892017 23 6 0 2.034518 5.315997 10.349383 24 6 0 2.251840 5.351014 8.964602 25 6 0 1.295137 5.914783 8.134208 26 6 0 0.062870 9.644513 2.768871 27 6 0 1.203669 9.323508 2.033408 28 6 0 1.350597 9.800496 0.738793 29 6 0 0.394208 10.599686 0.128444 30 6 0 -0.749321 10.926281 0.851629 31 6 0 -0.894002 10.448212 2.145037 32 1 0 4.024392 11.736170 5.972105 33 1 0 0.792683 12.501803 3.462288 34 1 0 0.850026 7.941954 5.352339 35 1 0 -2.242492 8.956751 4.125416 36 1 0 -2.739549 7.104424 8.979643 37 1 0 -0.985683 6.851851 10.484667 38 1 0 0.697479 5.832387 11.965101 39 1 0 3.163804 4.934622 8.549075 40 1 0 1.454549 5.937036 7.061522 41 1 0 1.972626 8.706131 2.481066 42 1 0 0.543424 10.955663 -0.885208 43 1 0 -1.529799 11.547831 0.425540 44 1 0 -0.974934 11.057073 4.874127 45 1 0 -0.276405 10.078959 6.177763 46 1 0 -0.498374 6.482906 3.651095 47 1 0 -2.273732 6.494762 3.601399 48 1 0 -1.346478 7.412754 2.400494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893177 0.000000 3 F 8.733764 5.428514 0.000000 4 O 4.621978 4.241505 4.796031 0.000000 5 N 5.414250 3.857993 5.491339 2.827910 0.000000 6 N 5.918058 5.159181 6.045052 3.047632 1.349149 7 N 7.604147 5.268342 5.338051 4.416685 2.190415 8 N 2.553792 5.229310 7.394459 2.726996 4.351628 9 N 9.344850 12.619545 13.023489 8.918707 10.074189 10 C 7.198527 5.800209 5.912881 3.990553 2.080817 11 C 6.558982 3.965822 5.037100 3.753488 1.344738 12 C 4.052467 3.005773 5.794374 2.422959 1.442429 13 C 4.016679 2.878498 4.879948 1.405045 2.474883 14 C 2.853989 2.985699 5.900319 2.441661 3.831612 15 C 3.744809 3.802963 5.648895 2.946838 5.025152 16 C 1.735288 4.200179 7.172788 2.922457 4.250556 17 C 1.714939 6.302313 9.520374 4.940264 5.874770 18 C 2.541741 6.310406 8.754520 4.026006 5.293412 19 C 8.184115 11.505263 12.134463 7.885878 9.077440 20 C 3.979966 7.583807 9.424290 4.683524 5.988143 21 C 4.700465 8.667761 10.762969 5.996103 6.959943 22 C 6.075076 9.888248 11.539794 6.874515 7.862403 23 C 6.759604 10.151820 11.112223 6.676456 7.915918 24 C 6.290311 9.249867 9.821242 5.529378 7.076803 25 C 4.973012 7.936104 8.907040 4.400204 6.065616 26 C 5.254819 2.375975 3.627872 2.357671 2.958168 27 C 6.423564 3.626432 2.351183 2.647268 3.572650 28 C 7.602504 4.082146 1.346380 4.033705 4.571743 29 C 7.848470 3.620339 2.355936 4.946549 5.045795 30 C 6.926598 2.346916 3.614131 4.796954 4.628446 31 C 5.593947 1.355651 4.073116 3.684535 3.622230 32 H 7.993351 6.874410 6.523999 4.708071 3.122818 33 H 6.729151 3.345676 4.853877 4.246240 2.133526 34 H 4.077096 4.769221 5.746976 0.978851 3.236736 35 H 2.858966 2.265107 6.244425 3.361212 4.105444 36 H 2.451050 7.214460 10.600108 6.001617 6.793150 37 H 4.426901 8.677711 11.295097 6.499816 7.203015 38 H 6.776662 10.749615 12.580356 7.893298 8.701969 39 H 7.115661 9.692832 9.658082 5.724976 7.417071 40 H 4.911202 7.321491 7.914951 3.567284 5.593145 41 H 6.561675 4.514848 2.592999 2.248540 3.694370 42 H 8.887291 4.508543 2.599758 5.991410 6.008471 43 H 7.368520 2.559788 4.514132 5.766995 5.365227 44 H 4.108688 2.313052 6.128130 3.364919 2.072391 45 H 3.472769 3.844705 6.735606 2.717707 2.046494 46 H 4.221848 4.646587 5.538230 2.604085 5.144207 47 H 3.518548 4.379293 6.626898 3.933271 5.938445 48 H 4.646068 3.475164 4.927586 3.337895 5.216109 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428733 6.389731 0.000000 9 N 9.081812 11.159727 7.616888 0.000000 10 C 1.321598 1.358164 5.709108 9.847655 0.000000 11 C 2.203397 1.322046 5.621612 11.239098 2.086616 12 C 2.430505 3.595005 3.343645 9.958975 3.466767 13 C 3.268415 4.342377 2.936234 9.932560 4.233644 14 C 4.599307 5.839089 2.466972 10.019204 5.691044 15 C 5.704428 6.833316 3.156325 10.327278 6.707226 16 C 4.710520 6.397745 1.304288 8.879950 5.968077 17 C 5.996212 8.001340 2.305011 7.760188 7.316678 18 C 5.206947 7.320683 1.376171 6.856120 6.511164 19 C 8.152337 10.289734 6.471215 1.163350 9.005071 20 C 5.574439 7.804196 2.454856 5.389468 6.796935 21 C 6.461449 8.718424 3.724409 4.831539 7.647446 22 C 7.174316 9.428782 4.867729 3.509046 8.249829 23 C 7.105941 9.309613 5.075062 2.592283 8.080261 24 C 6.307438 8.456649 4.238821 3.509301 7.276084 25 C 5.491306 7.665224 2.858260 4.832203 6.594184 26 C 3.957131 4.230277 4.394357 11.253162 4.541175 27 C 4.285842 4.257616 5.157058 11.402357 4.592269 28 C 5.349937 4.781081 6.511979 12.711313 5.402212 29 C 6.050588 5.253880 7.185979 13.809639 6.094278 30 C 5.822778 5.227328 6.663073 13.695291 6.055063 31 C 4.845943 4.735251 5.331352 12.482852 5.328899 32 H 2.100626 2.150666 6.334803 9.547962 1.081667 33 H 3.230930 2.150415 6.103851 12.181954 3.146738 34 H 3.243126 4.991821 1.871858 8.084164 4.357764 35 H 5.084453 6.085114 3.317762 10.924882 6.118946 36 H 6.860144 8.893014 3.349005 7.722103 8.169963 37 H 6.823581 9.041610 4.066004 5.637487 8.039391 38 H 7.994668 10.235097 5.828119 3.490097 9.041353 39 H 6.580029 8.606416 4.881067 3.490948 7.420964 40 H 5.109806 7.162101 2.511451 5.648261 6.180170 41 H 4.072110 4.329037 4.902324 10.586720 4.387470 42 H 6.987726 5.959397 8.262296 14.807511 6.901693 43 H 6.627899 5.917198 7.425743 14.614042 6.839140 44 H 3.262690 3.967525 4.052625 10.891573 4.125052 45 H 2.527380 4.201099 2.745539 9.134500 3.762637 46 H 5.591141 6.853141 2.959126 9.580184 6.575815 47 H 6.617723 7.836886 3.472842 10.541521 7.685003 48 H 6.028937 6.810010 4.157514 11.270934 6.880119 11 12 13 14 15 11 C 0.000000 12 C 2.515766 0.000000 13 C 3.324633 1.554221 0.000000 14 C 4.741726 2.544912 1.562861 0.000000 15 C 5.811143 3.913756 2.553550 1.532996 0.000000 16 C 5.413866 2.953162 2.505735 1.501884 2.481025 17 C 7.162738 4.732640 4.781303 3.914689 4.691840 18 C 6.619538 4.331714 4.226565 3.661955 4.345264 19 C 10.280888 8.883322 8.850634 8.888961 9.227984 20 C 7.321107 5.299358 5.225548 4.916095 5.463663 21 C 8.295374 6.323323 6.462100 6.129646 6.763728 22 C 9.166667 7.399342 7.522790 7.323874 7.871942 23 C 9.169444 7.597793 7.555063 7.514596 7.902857 24 C 8.298046 6.772616 6.532877 6.569558 6.831065 25 C 7.331752 5.582487 5.284245 5.209771 5.523468 26 C 3.187084 2.502820 1.520208 2.534757 3.001388 27 C 3.557531 3.558755 2.529381 3.631777 3.688139 28 C 4.185412 4.691565 3.804256 4.784199 4.697689 29 C 4.494085 5.048797 4.347020 5.135735 5.138171 30 C 4.200449 4.366717 3.844401 4.425719 4.666240 31 C 3.551824 3.092119 2.557076 3.118732 3.625080 32 H 3.131247 4.454042 5.157519 6.595831 7.552582 33 H 1.080664 2.847593 3.526565 4.801368 5.821359 34 H 4.364810 2.663523 1.921360 2.472146 3.048950 35 H 4.862993 2.745054 2.170144 1.093044 2.158204 36 H 8.081088 5.685934 5.840124 4.953269 5.697659 37 H 8.534840 6.468568 6.753658 6.299218 7.052480 38 H 9.998082 8.254003 8.482705 8.257836 8.857733 39 H 8.554774 7.242255 6.880378 7.045070 7.164529 40 H 6.798285 5.117236 4.578738 4.582189 4.735969 41 H 3.863813 3.802586 2.722957 3.875173 3.838196 42 H 5.318083 6.093942 5.431341 6.189494 6.109507 43 H 4.863804 5.049445 4.694522 5.099555 5.379630 44 H 2.727840 1.090509 2.193500 2.811114 4.225784 45 H 3.309888 1.091115 2.181705 2.753226 4.188201 46 H 5.988446 4.210898 2.772393 2.166506 1.092399 47 H 6.772870 4.711504 3.507575 2.172278 1.092945 48 H 5.768974 4.233581 2.815854 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726414 6.610156 5.692775 0.000000 20 C 3.590447 2.535616 1.466760 4.226118 0.000000 21 C 4.716928 3.032163 2.500744 3.716798 1.403202 22 C 5.971899 4.410162 3.771767 2.451250 2.424116 23 C 6.314500 5.205641 4.263852 1.428933 2.797186 24 C 5.532188 4.942878 3.760027 2.451194 2.424733 25 C 4.148582 3.760437 2.481917 3.717147 1.402993 26 C 3.850547 6.217396 5.715598 10.202024 6.705085 27 C 4.868780 7.214294 6.515894 10.418994 7.308425 28 C 6.129097 8.515552 7.875196 11.751043 8.693007 29 C 6.577139 8.977064 8.523963 12.809231 9.494922 30 C 5.864795 8.201908 7.933824 12.641612 9.044842 31 C 4.514014 6.830177 6.574584 11.406401 7.713086 32 H 6.758767 7.926975 7.031413 8.801122 7.105854 33 H 5.676867 7.564032 7.156373 11.193214 8.008767 34 H 2.412593 4.131555 3.108348 7.020812 3.706413 35 H 2.121052 4.272452 4.332268 9.781107 5.694179 36 H 3.491443 1.081058 2.215521 6.611647 2.942263 37 H 4.824479 2.746887 2.727973 4.584403 2.163214 38 H 6.862375 5.077629 4.648239 2.673126 3.409001 39 H 6.175213 5.882382 4.631248 2.673438 3.409764 40 H 3.766960 4.026879 2.681386 4.593311 2.152999 41 H 4.889200 7.110245 6.236239 9.646769 6.839681 42 H 7.644931 10.048583 9.603928 13.824349 10.567537 43 H 6.510093 8.765731 8.639058 13.542070 9.826071 44 H 3.359263 5.080043 4.953174 9.799769 6.063410 45 H 2.559139 3.872563 3.486228 8.044699 4.415640 46 H 2.756282 4.797759 4.168793 8.517901 5.050191 47 H 2.702926 4.532667 4.420975 9.432962 5.596816 48 H 3.435153 5.726841 5.396880 10.189244 6.502772 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411227 1.403058 0.000000 24 C 2.793544 2.431377 1.402168 0.000000 25 C 2.418744 2.793042 2.410857 1.386604 0.000000 26 C 7.967971 8.999635 8.949167 7.849381 6.649526 27 C 8.626940 9.520534 9.268543 8.057345 6.989100 28 C 10.013236 10.904835 10.627414 9.395428 8.354280 29 C 10.780182 11.772917 11.622202 10.443995 9.319455 30 C 10.267457 11.363557 11.376835 10.291302 9.073636 31 C 8.911896 10.034647 10.110744 9.076574 7.823968 32 H 7.865537 8.297588 8.021145 7.270982 6.783219 33 H 9.012781 9.970654 10.030456 9.139933 8.091238 34 H 5.029798 5.920518 5.767939 4.661168 3.470783 35 H 6.797956 8.064100 8.383655 7.524498 6.151325 36 H 2.940045 4.261539 5.278861 5.290429 4.290536 37 H 1.085433 2.135515 3.390983 3.878745 3.406596 38 H 2.149493 1.085107 2.159832 3.413320 3.878109 39 H 3.878754 3.413593 2.159130 1.085230 2.150523 40 H 3.400205 3.877697 3.395892 2.144949 1.084695 41 H 8.174243 8.951507 8.567803 7.305546 6.341027 42 H 11.858747 12.839021 12.658801 11.460782 10.359798 43 H 11.003315 12.152294 12.248378 11.207894 9.956658 44 H 7.008980 8.164319 8.484997 7.726782 6.498037 45 H 5.334388 6.431919 6.740073 6.042512 4.861870 46 H 6.414694 7.393626 7.255638 6.089188 4.861866 47 H 6.811102 7.960421 8.092329 7.110056 5.798237 48 H 7.818068 8.910432 8.888889 7.764417 6.488260 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409106 1.387492 0.000000 29 C 2.827366 2.431614 1.387771 0.000000 30 C 2.445078 2.789203 2.385326 1.391877 0.000000 31 C 1.396677 2.382780 2.726771 2.397723 1.386502 32 H 5.507213 5.412093 6.187372 6.972675 7.047236 33 H 3.029449 3.508870 3.876306 3.858930 3.416955 34 H 3.192589 3.612348 4.998956 5.878808 5.632097 35 H 2.761869 4.048090 5.009132 5.062332 4.101986 36 H 7.271815 8.289963 9.586956 10.019033 9.199577 37 H 8.272359 9.073375 10.446759 11.099627 10.461944 38 H 9.975252 10.539576 11.924866 12.764229 12.310574 39 H 8.075247 8.096812 9.378963 10.520011 10.510147 40 H 5.840291 6.067376 7.410400 8.422125 8.265130 41 H 2.147222 1.082981 2.149435 3.407607 3.872096 42 H 3.911822 3.408545 2.150190 1.084655 2.165331 43 H 3.413271 3.873590 3.383487 2.165421 1.084906 44 H 2.739428 3.977593 4.907960 4.960369 4.030943 45 H 3.453172 4.465087 5.683931 6.108612 5.413807 46 H 3.330025 3.685495 4.786084 5.491234 5.257715 47 H 4.009207 4.748970 5.679626 6.002476 5.433546 48 H 2.665091 3.207644 3.966961 4.283542 3.885930 31 32 33 34 35 31 C 0.000000 32 H 6.363638 0.000000 33 H 2.966023 4.162850 0.000000 34 H 4.428290 4.985658 4.936376 0.000000 35 H 2.822194 7.099948 4.713748 3.478336 0.000000 36 H 7.829355 8.732082 8.488202 5.171445 5.219359 37 H 9.082492 8.325902 9.186858 5.558682 6.815442 38 H 10.966873 9.046490 10.806850 6.942777 8.936764 39 H 9.374282 7.324100 9.421245 4.961525 8.060665 40 H 7.073770 6.435905 7.515898 2.703044 5.604240 41 H 3.371249 5.057492 4.094165 3.176225 4.531437 42 H 3.392062 7.729753 4.620974 6.934223 6.071518 43 H 2.137772 7.851681 3.940282 6.552806 4.572822 44 H 2.797355 5.163331 2.684214 3.641858 2.564883 45 H 4.096420 4.613621 3.793011 2.552834 3.055647 46 H 4.260091 7.310217 6.158701 2.615575 3.063795 47 H 4.433329 8.529887 6.745873 3.862385 2.517332 48 H 3.079610 7.764958 5.621551 3.717267 2.482362 36 37 38 39 40 36 H 0.000000 37 H 2.324852 0.000000 38 H 4.726965 2.462524 0.000000 39 H 6.304206 4.963923 4.307897 0.000000 40 H 4.757357 4.302272 4.962781 2.477741 0.000000 41 H 8.185449 8.731986 9.991562 7.243198 5.377440 42 H 11.087166 12.184150 13.834816 11.494565 9.442843 43 H 9.714939 11.114600 13.068608 11.478513 9.188231 44 H 5.965950 7.011574 8.965278 8.253411 6.074690 45 H 4.771317 5.428326 7.243970 6.627395 4.575233 46 H 5.813999 6.860853 8.424722 6.308640 3.967731 47 H 5.432696 7.011845 8.900469 7.515340 5.116990 48 H 6.732081 8.111636 9.907422 8.018031 5.634596 41 42 43 44 45 41 H 0.000000 42 H 4.293579 0.000000 43 H 4.956554 2.523287 0.000000 44 H 4.465622 5.956983 4.509839 0.000000 45 H 4.539644 7.164238 6.067673 1.773166 0.000000 46 H 3.523853 6.455148 6.092742 4.758773 4.400559 47 H 4.916997 6.925724 6.014401 4.911354 4.844939 48 H 3.563113 5.188427 4.586165 4.420177 4.745679 46 47 48 46 H 0.000000 47 H 1.776093 0.000000 48 H 1.774232 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327060 0.0737499 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8660183498 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8116117880 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= -0.000068 -0.000004 0.000009 Rot= 1.000000 0.000000 -0.000001 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 2988 2516. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.84D-15 for 2836 2429. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000055 -0.000002875 -0.000002211 2 9 -0.000001201 -0.000001394 -0.000000716 3 9 0.000001120 0.000002829 0.000001919 4 8 -0.000000023 0.000000753 0.000001424 5 7 -0.000000842 -0.000000773 0.000000877 6 7 -0.000003768 0.000001873 0.000001896 7 7 -0.000003304 0.000002871 0.000002678 8 7 0.000001843 -0.000001352 -0.000000123 9 7 0.000000565 0.000001893 0.000001711 10 6 -0.000002623 0.000001980 0.000000576 11 6 -0.000001200 0.000001898 0.000000518 12 6 -0.000001596 0.000000342 0.000000774 13 6 0.000000464 -0.000000852 0.000000373 14 6 0.000000257 -0.000001832 -0.000001112 15 6 0.000002606 -0.000001798 -0.000001859 16 6 0.000000040 -0.000000130 -0.000001088 17 6 -0.000000021 -0.000002881 -0.000000942 18 6 -0.000000631 -0.000001000 -0.000001675 19 6 -0.000000627 0.000001454 0.000000134 20 6 0.000000008 -0.000000831 -0.000000416 21 6 -0.000000530 -0.000001145 0.000000208 22 6 -0.000001382 -0.000000043 0.000000183 23 6 0.000000627 0.000000646 0.000000235 24 6 0.000001181 0.000000947 0.000000539 25 6 0.000000946 0.000000273 0.000000072 26 6 0.000000590 0.000000202 -0.000000091 27 6 0.000000547 0.000001451 0.000000723 28 6 0.000003332 0.000001250 -0.000000520 29 6 0.000000413 0.000000849 0.000001019 30 6 0.000000055 0.000000002 -0.000000508 31 6 0.000001260 -0.000000844 -0.000000737 32 1 -0.000003183 0.000002871 0.000002505 33 1 -0.000002409 0.000000394 0.000000829 34 1 -0.000000137 0.000001351 -0.000000889 35 1 0.000000521 -0.000002175 -0.000001223 36 1 -0.000000858 -0.000003161 -0.000002070 37 1 -0.000001302 -0.000001877 -0.000001063 38 1 -0.000001244 -0.000000657 -0.000000248 39 1 0.000001361 0.000001949 0.000000912 40 1 0.000001313 0.000000695 0.000000242 41 1 0.000001557 0.000001792 0.000000903 42 1 0.000001471 0.000001153 0.000000336 43 1 0.000000322 -0.000000826 -0.000000585 44 1 -0.000001639 -0.000001193 0.000000112 45 1 -0.000001722 -0.000000988 -0.000000230 46 1 0.000002599 -0.000000444 -0.000000768 47 1 0.000002752 -0.000001706 -0.000001619 48 1 0.000002547 -0.000000944 -0.000001005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003768 RMS 0.000001447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001827 RMS 0.000000334 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= -2.61D-10 DEPred=-3.14D-10 R= 8.33D-01 Trust test= 8.33D-01 RLast= 1.82D-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 --- 0.00213 0.00313 0.00354 0.00484 0.00817 Eigenvalues --- 0.00923 0.01110 0.01390 0.01561 0.01647 Eigenvalues --- 0.01805 0.01885 0.02045 0.02064 0.02124 Eigenvalues --- 0.02132 0.02147 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 0.02344 Eigenvalues --- 0.02473 0.02477 0.02528 0.03170 0.04578 Eigenvalues --- 0.04801 0.04879 0.05162 0.05453 0.05571 Eigenvalues --- 0.05634 0.06003 0.06033 0.06708 0.06912 Eigenvalues --- 0.07185 0.08476 0.08515 0.09393 0.12397 Eigenvalues --- 0.14995 0.15678 0.15873 0.15953 0.15997 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16008 Eigenvalues --- 0.16021 0.16052 0.16191 0.16745 0.18200 Eigenvalues --- 0.19151 0.20019 0.20817 0.22023 0.22246 Eigenvalues --- 0.22609 0.22983 0.23361 0.23508 0.23805 Eigenvalues --- 0.24111 0.24671 0.24943 0.24963 0.24998 Eigenvalues --- 0.25068 0.25184 0.25520 0.25830 0.26534 Eigenvalues --- 0.27165 0.28614 0.29384 0.30214 0.30432 Eigenvalues --- 0.31285 0.33228 0.34417 0.34468 0.34533 Eigenvalues --- 0.34622 0.34703 0.34850 0.34957 0.35289 Eigenvalues --- 0.35360 0.35390 0.35413 0.35433 0.35444 Eigenvalues --- 0.35654 0.35888 0.35914 0.36445 0.36793 Eigenvalues --- 0.39929 0.41095 0.41679 0.42292 0.42412 Eigenvalues --- 0.42975 0.43903 0.45361 0.46251 0.46429 Eigenvalues --- 0.46594 0.46777 0.47023 0.47108 0.47367 Eigenvalues --- 0.47827 0.47889 0.48915 0.49820 0.52330 Eigenvalues --- 0.52930 0.54039 0.55076 0.56126 0.59509 Eigenvalues --- 0.64057 0.67158 1.26277 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-8.92512570D-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= 2.13184398D-03 Quartic linear search produced a step of -0.14757. Iteration 1 RMS(Cart)= 0.00002369 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 -0.00000 0.00000 -0.00000 -0.00000 3.27922 R2 3.24076 0.00000 -0.00000 0.00000 0.00000 3.24077 R3 2.56181 0.00000 -0.00000 0.00000 0.00000 2.56181 R4 2.54429 -0.00000 0.00000 -0.00000 -0.00000 2.54429 R5 2.65515 -0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.84976 -0.00000 0.00000 -0.00000 -0.00000 1.84976 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54119 0.00000 -0.00000 0.00000 0.00000 2.54119 R9 2.72580 -0.00000 0.00000 -0.00000 -0.00000 2.72580 R10 2.49746 0.00000 -0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49831 -0.00000 0.00000 -0.00000 -0.00000 2.49830 R13 2.46475 0.00000 -0.00000 0.00000 0.00000 2.46475 R14 2.60059 0.00000 -0.00000 -0.00000 -0.00000 2.60059 R15 2.19841 0.00000 -0.00000 0.00000 0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 -0.00000 0.00000 0.00000 2.93705 R19 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 0.00000 -0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 -0.00000 0.00000 0.00000 2.89694 R24 2.83815 -0.00000 -0.00000 0.00000 0.00000 2.83815 R25 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R26 2.06433 -0.00000 -0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 -0.00000 -0.00000 -0.00000 2.04290 R31 2.77177 0.00000 0.00000 0.00000 0.00000 2.77177 R32 2.70029 -0.00000 0.00000 -0.00000 -0.00000 2.70029 R33 2.65167 0.00000 -0.00000 0.00000 0.00000 2.65167 R34 2.65127 0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05117 -0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65140 0.00000 -0.00000 0.00000 0.00000 2.65140 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64971 0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 0.00000 -0.00000 0.00000 -0.00000 2.62030 R41 2.05079 0.00000 -0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 0.00000 -0.00000 0.00000 0.00000 2.63934 R45 2.62198 0.00000 -0.00000 0.00000 0.00000 2.62198 R46 2.04654 0.00000 -0.00000 0.00000 0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 -0.00000 -0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 0.00000 -0.00000 0.00000 0.00000 2.04970 R50 2.62011 0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56443 0.00000 -0.00000 0.00000 0.00000 1.56443 A2 1.85048 -0.00000 -0.00000 -0.00001 -0.00001 1.85047 A3 1.91559 0.00000 -0.00000 0.00000 0.00000 1.91559 A4 2.11244 -0.00000 -0.00000 -0.00000 -0.00000 2.11244 A5 2.25107 0.00000 0.00000 0.00000 0.00000 2.25108 A6 1.78642 -0.00000 0.00000 -0.00000 -0.00000 1.78642 A7 1.78448 -0.00000 -0.00000 -0.00000 -0.00000 1.78448 A8 1.96126 -0.00000 0.00000 -0.00000 -0.00000 1.96125 A9 2.01067 0.00000 -0.00000 0.00000 0.00000 2.01067 A10 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A11 2.15103 -0.00000 -0.00000 0.00000 0.00000 2.15103 A12 1.92757 -0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14382 -0.00000 -0.00000 -0.00000 -0.00000 2.14382 A14 2.21177 0.00000 -0.00000 0.00000 0.00000 2.21177 A15 1.94258 -0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90267 0.00000 -0.00000 0.00000 0.00000 1.90267 A17 1.86641 0.00000 -0.00000 0.00000 -0.00000 1.86641 A18 1.93474 0.00000 -0.00000 0.00000 0.00000 1.93474 A19 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89779 -0.00000 0.00000 -0.00000 -0.00000 1.89779 A21 1.91675 -0.00000 0.00000 -0.00001 -0.00000 1.91674 A22 1.93029 -0.00000 -0.00000 -0.00000 -0.00000 1.93029 A23 1.87349 0.00000 0.00000 0.00000 0.00000 1.87349 A24 1.91043 0.00000 -0.00000 0.00000 0.00000 1.91044 A25 1.90219 0.00000 -0.00000 0.00000 0.00000 1.90219 A26 1.93024 0.00000 0.00000 -0.00000 0.00000 1.93024 A27 1.93973 0.00000 -0.00000 0.00000 0.00000 1.93973 A28 1.91418 -0.00000 -0.00000 -0.00000 -0.00000 1.91418 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91405 0.00000 0.00000 0.00000 0.00000 1.91405 A31 1.90935 -0.00000 0.00000 -0.00000 -0.00000 1.90935 A32 1.89583 0.00000 -0.00000 -0.00000 -0.00000 1.89582 A33 1.92139 0.00000 0.00000 -0.00000 -0.00000 1.92139 A34 1.92880 -0.00000 0.00000 -0.00000 -0.00000 1.92880 A35 1.92829 -0.00000 0.00000 -0.00000 -0.00000 1.92829 A36 1.89764 0.00000 -0.00000 0.00000 0.00000 1.89764 A37 1.89452 0.00000 -0.00000 0.00000 0.00000 1.89452 A38 1.89240 0.00000 -0.00000 0.00000 0.00000 1.89240 A39 1.98203 0.00000 0.00000 0.00000 0.00000 1.98203 A40 2.15582 -0.00000 -0.00000 0.00000 -0.00000 2.15582 A41 2.14534 0.00000 0.00000 -0.00000 0.00000 2.14534 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10815 -0.00000 0.00000 -0.00000 0.00000 2.10815 A44 2.24822 0.00000 -0.00000 0.00000 0.00000 2.24822 A45 1.99045 0.00000 -0.00000 0.00000 0.00000 1.99045 A46 2.08372 0.00000 0.00000 -0.00000 0.00000 2.08372 A47 2.20895 -0.00000 -0.00000 -0.00000 -0.00000 2.20895 A48 2.11562 -0.00000 -0.00000 -0.00000 -0.00000 2.11562 A49 2.08943 0.00000 -0.00000 -0.00000 -0.00000 2.08943 A50 2.07813 0.00000 0.00000 0.00000 0.00000 2.07813 A51 2.10696 -0.00000 -0.00000 -0.00000 -0.00000 2.10696 A52 2.09791 -0.00000 -0.00000 -0.00000 -0.00000 2.09791 A53 2.07814 0.00000 0.00000 0.00000 0.00000 2.07814 A54 2.08860 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A55 2.10152 0.00000 -0.00000 0.00000 0.00000 2.10152 A56 2.09302 0.00000 0.00000 0.00000 0.00000 2.09302 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09348 -0.00000 -0.00000 0.00000 -0.00000 2.09348 A59 2.09722 0.00000 0.00000 0.00000 0.00000 2.09722 A60 2.08824 -0.00000 -0.00000 -0.00000 -0.00000 2.08824 A61 2.09302 0.00000 0.00000 0.00000 0.00000 2.09302 A62 2.10192 0.00000 0.00000 -0.00000 0.00000 2.10192 A63 2.10717 0.00000 -0.00000 -0.00000 -0.00000 2.10717 A64 2.08254 -0.00000 -0.00000 0.00000 -0.00000 2.08254 A65 2.09345 -0.00000 0.00000 0.00000 0.00000 2.09345 A66 2.10013 0.00000 -0.00000 0.00000 0.00000 2.10013 A67 2.13671 0.00000 0.00000 -0.00000 0.00000 2.13671 A68 2.04572 -0.00000 0.00000 -0.00000 -0.00000 2.04572 A69 2.09382 0.00000 -0.00000 0.00000 0.00000 2.09382 A70 2.08747 -0.00000 0.00000 -0.00000 -0.00000 2.08747 A71 2.10189 -0.00000 -0.00000 -0.00000 -0.00000 2.10189 A72 2.07048 0.00000 0.00000 0.00000 0.00000 2.07048 A73 2.07697 0.00000 -0.00000 0.00000 0.00000 2.07697 A74 2.13573 -0.00000 0.00000 -0.00000 -0.00000 2.13573 A75 2.06327 0.00000 -0.00000 0.00000 0.00000 2.06327 A76 2.10042 -0.00000 0.00000 -0.00000 -0.00000 2.10042 A77 2.11950 -0.00000 -0.00000 0.00000 0.00000 2.11950 A78 2.08233 -0.00000 0.00000 -0.00000 -0.00000 2.08233 A79 2.11930 -0.00000 -0.00000 0.00000 0.00000 2.11930 A80 2.08156 0.00000 0.00000 0.00000 0.00000 2.08156 A81 2.08326 0.00000 0.00000 -0.00000 -0.00000 2.08326 A82 2.05437 -0.00000 0.00000 -0.00000 -0.00000 2.05437 A83 2.14550 0.00000 -0.00000 0.00000 0.00000 2.14550 A84 3.14155 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 A85 3.14206 -0.00000 -0.00000 -0.00000 -0.00000 3.14206 D1 0.00074 -0.00000 0.00000 -0.00000 -0.00000 0.00074 D2 3.14061 -0.00000 -0.00000 -0.00001 -0.00001 3.14060 D3 0.00746 0.00000 -0.00000 0.00000 0.00000 0.00746 D4 -3.10984 0.00000 0.00000 0.00000 0.00000 -3.10984 D5 1.28385 -0.00000 -0.00000 -0.00000 -0.00001 1.28384 D6 -0.82652 0.00000 -0.00000 -0.00000 -0.00000 -0.82653 D7 -2.93371 0.00000 -0.00000 -0.00000 -0.00000 -2.93371 D8 0.00848 -0.00000 -0.00000 -0.00000 -0.00001 0.00848 D9 3.06136 0.00000 -0.00000 0.00001 0.00001 3.06137 D10 -0.01004 -0.00000 -0.00000 0.00000 0.00000 -0.01004 D11 3.13976 0.00000 0.00000 -0.00000 0.00000 3.13976 D12 -3.05383 -0.00000 -0.00000 -0.00001 -0.00001 -3.05384 D13 0.09597 -0.00000 0.00000 -0.00002 -0.00001 0.09596 D14 -1.55446 -0.00000 0.00000 -0.00003 -0.00003 -1.55449 D15 2.58929 -0.00000 0.00000 -0.00003 -0.00003 2.58926 D16 0.54040 -0.00000 0.00000 -0.00003 -0.00003 0.54036 D17 1.47967 0.00000 0.00000 -0.00001 -0.00001 1.47966 D18 -0.65977 -0.00000 0.00000 -0.00002 -0.00002 -0.65978 D19 -2.70866 -0.00000 0.00000 -0.00002 -0.00002 -2.70868 D20 -0.00450 0.00000 0.00001 0.00000 0.00001 -0.00450 D21 3.12921 0.00000 -0.00000 0.00000 0.00000 3.12921 D22 -0.00122 -0.00000 -0.00001 -0.00000 -0.00001 -0.00123 D23 -3.13479 -0.00000 -0.00000 -0.00000 -0.00000 -3.13479 D24 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D25 3.13966 0.00000 0.00000 0.00000 0.00000 3.13966 D26 -0.00881 0.00000 -0.00000 -0.00000 -0.00000 -0.00881 D27 3.13450 0.00000 0.00000 0.00001 0.00001 3.13451 D28 0.01492 -0.00000 -0.00000 0.00000 0.00000 0.01492 D29 -3.13811 -0.00000 -0.00000 -0.00000 -0.00000 -3.13811 D30 0.94450 0.00000 -0.00000 -0.00001 -0.00001 0.94448 D31 3.06680 -0.00000 -0.00001 -0.00001 -0.00002 3.06678 D32 -1.10330 -0.00000 -0.00001 -0.00001 -0.00002 -1.10332 D33 3.06536 0.00000 -0.00000 -0.00001 -0.00001 3.06535 D34 -1.09553 -0.00000 -0.00001 -0.00001 -0.00001 -1.09555 D35 1.01755 0.00000 -0.00001 -0.00001 -0.00001 1.01754 D36 -1.11963 0.00000 -0.00000 -0.00001 -0.00001 -1.11964 D37 1.00267 -0.00000 -0.00001 -0.00001 -0.00001 1.00266 D38 3.11576 -0.00000 -0.00000 -0.00001 -0.00001 3.11575 D39 -1.04046 -0.00000 0.00000 0.00000 0.00000 -1.04046 D40 1.07888 -0.00000 0.00000 0.00000 0.00000 1.07888 D41 -3.13813 -0.00000 -0.00000 0.00000 0.00000 -3.13813 D42 3.12861 0.00000 0.00000 0.00001 0.00001 3.12861 D43 -1.03523 0.00000 0.00000 0.00001 0.00001 -1.03523 D44 1.03094 0.00000 0.00000 0.00001 0.00001 1.03095 D45 1.03260 -0.00000 0.00000 0.00000 0.00000 1.03260 D46 -3.13124 0.00000 0.00000 0.00000 0.00000 -3.13124 D47 -1.06507 -0.00000 -0.00000 0.00000 0.00000 -1.06507 D48 -0.03454 -0.00000 -0.00000 0.00001 0.00001 -0.03453 D49 -3.13707 -0.00000 -0.00000 0.00000 0.00000 -3.13706 D50 2.04048 -0.00000 -0.00000 0.00001 0.00001 2.04049 D51 -1.06204 -0.00000 -0.00000 0.00000 0.00000 -1.06204 D52 -2.14176 0.00000 -0.00000 0.00001 0.00001 -2.14175 D53 1.03890 0.00000 -0.00000 0.00000 0.00000 1.03891 D54 1.00596 -0.00000 0.00000 -0.00000 -0.00000 1.00596 D55 3.10245 -0.00000 0.00000 -0.00000 -0.00000 3.10244 D56 -1.08632 -0.00000 0.00000 -0.00000 -0.00000 -1.08633 D57 -1.11347 0.00000 0.00000 -0.00000 -0.00000 -1.11347 D58 0.98302 0.00000 0.00000 -0.00000 -0.00000 0.98302 D59 3.07744 0.00000 0.00000 -0.00000 -0.00000 3.07744 D60 3.09214 0.00000 0.00000 -0.00000 -0.00000 3.09214 D61 -1.09456 0.00000 0.00000 -0.00000 -0.00000 -1.09456 D62 0.99986 -0.00000 0.00000 -0.00000 -0.00000 0.99985 D63 2.33845 -0.00000 0.00000 0.00001 0.00001 2.33846 D64 -0.80503 -0.00000 0.00000 -0.00000 0.00000 -0.80503 D65 -1.81003 0.00000 0.00000 0.00001 0.00001 -1.81001 D66 1.32968 -0.00000 0.00000 0.00000 0.00000 1.32968 D67 0.27587 0.00000 0.00000 0.00001 0.00001 0.27588 D68 -2.86761 0.00000 0.00000 0.00000 0.00000 -2.86761 D69 -0.01406 -0.00000 0.00000 -0.00000 -0.00000 -0.01406 D70 3.13995 -0.00000 0.00000 -0.00000 0.00000 3.13995 D71 3.10076 -0.00000 -0.00000 -0.00000 -0.00000 3.10075 D72 -0.02843 -0.00000 -0.00000 -0.00000 -0.00000 -0.02843 D73 2.85478 -0.00000 -0.00001 -0.00002 -0.00003 2.85476 D74 -0.28468 -0.00000 -0.00001 -0.00002 -0.00003 -0.28470 D75 -0.29982 -0.00000 -0.00001 -0.00002 -0.00003 -0.29985 D76 2.84390 -0.00000 -0.00001 -0.00002 -0.00003 2.84388 D77 3.13302 0.00000 0.00000 -0.00000 -0.00000 3.13302 D78 -0.02826 0.00000 0.00000 -0.00000 -0.00000 -0.02826 D79 -0.01069 -0.00000 0.00000 -0.00000 -0.00000 -0.01069 D80 3.11121 -0.00000 -0.00000 -0.00000 -0.00000 3.11121 D81 -3.13640 -0.00000 -0.00000 0.00000 0.00000 -3.13640 D82 -0.00369 -0.00000 -0.00000 0.00000 0.00000 -0.00369 D83 0.00727 0.00000 -0.00000 0.00000 0.00000 0.00728 D84 3.13999 -0.00000 0.00000 0.00000 0.00000 3.13999 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 -3.11527 -0.00000 0.00000 0.00000 0.00000 -3.11527 D88 0.01632 0.00000 0.00000 0.00000 0.00000 0.01632 D89 3.13834 0.00000 -0.00000 0.00000 0.00000 3.13834 D90 0.00049 0.00000 -0.00000 0.00000 0.00000 0.00049 D91 0.00670 0.00000 -0.00000 0.00000 0.00000 0.00670 D92 -3.13115 0.00000 0.00000 0.00000 0.00000 -3.13115 D93 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D94 0.00378 -0.00000 0.00000 -0.00000 -0.00000 0.00378 D95 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D96 -3.14156 0.00000 0.00000 -0.00000 -0.00000 -3.14156 D97 -0.00009 0.00000 -0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13275 0.00000 -0.00000 -0.00000 -0.00000 -3.13275 D99 3.13760 -0.00000 -0.00000 -0.00000 -0.00000 3.13760 D100 0.00494 -0.00000 -0.00000 -0.00000 -0.00000 0.00494 D101 -3.10351 -0.00000 0.00000 -0.00001 -0.00001 -3.10352 D102 0.03242 -0.00000 0.00000 -0.00001 -0.00000 0.03242 D103 0.00100 -0.00000 -0.00000 0.00000 0.00000 0.00100 D104 3.13693 0.00000 0.00000 0.00000 0.00000 3.13693 D105 -0.02773 0.00000 -0.00000 0.00000 0.00000 -0.02773 D106 3.10240 0.00000 -0.00000 0.00001 0.00001 3.10240 D107 -3.13141 -0.00000 0.00000 -0.00000 -0.00000 -3.13141 D108 -0.00128 0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.13922 0.00000 0.00000 0.00000 0.00000 3.13922 D110 0.00005 -0.00000 -0.00000 0.00000 0.00000 0.00005 D111 0.00334 0.00000 -0.00000 0.00000 0.00000 0.00334 D112 -3.13584 -0.00000 -0.00000 -0.00000 -0.00000 -3.13584 D113 -3.14004 -0.00000 -0.00000 -0.00000 -0.00000 -3.14004 D114 0.00099 -0.00000 -0.00000 -0.00000 -0.00000 0.00099 D115 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 D116 3.14016 0.00000 0.00000 -0.00000 -0.00000 3.14016 D117 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 3.14113 -0.00000 -0.00000 -0.00000 -0.00000 3.14113 D119 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D120 0.00010 -0.00000 -0.00000 -0.00000 -0.00000 0.00010 D121 3.13078 0.00000 -0.00000 0.00000 0.00000 3.13078 D122 0.00047 -0.00000 -0.00000 0.00000 0.00000 0.00047 D123 -0.00976 0.00000 -0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 -0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-7.775991D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995444 7.984287 6.706314 2 9 0 -2.014298 10.796734 2.824211 3 9 0 2.463749 9.476367 0.054286 4 8 0 1.049218 8.394192 4.507371 5 7 0 1.083032 11.160044 5.095505 6 7 0 2.108713 10.875574 5.924512 7 7 0 2.700835 12.490073 4.453903 8 7 0 -0.529431 7.361496 6.476609 9 7 0 3.814980 4.264219 11.912595 10 6 0 3.051105 11.700000 5.501618 11 6 0 1.454038 12.115019 4.224473 12 6 0 -0.144465 10.404106 5.144610 13 6 0 -0.084085 9.167659 4.204845 14 6 0 -1.387649 8.322019 4.372608 15 6 0 -1.376625 7.099755 3.447390 16 6 0 -1.519682 7.874234 5.800093 17 6 0 -2.201420 7.296707 8.061959 18 6 0 -0.888171 7.035715 7.764637 19 6 0 3.016081 4.736445 11.211064 20 6 0 0.111759 6.450618 8.664186 21 6 0 -0.089853 6.417314 10.052429 22 6 0 0.857272 5.852858 10.892017 23 6 0 2.034522 5.316012 10.349383 24 6 0 2.251838 5.351009 8.964601 25 6 0 1.295135 5.914773 8.134204 26 6 0 0.062864 9.644520 2.768863 27 6 0 1.203657 9.323512 2.033393 28 6 0 1.350580 9.800499 0.738776 29 6 0 0.394189 10.599691 0.128433 30 6 0 -0.749336 10.926289 0.851624 31 6 0 -0.894010 10.448221 2.145033 32 1 0 4.024378 11.736143 5.972188 33 1 0 0.792737 12.501776 3.462282 34 1 0 0.850018 7.941966 5.352332 35 1 0 -2.242493 8.956746 4.125407 36 1 0 -2.739553 7.104394 8.979628 37 1 0 -0.985667 6.851892 10.484662 38 1 0 0.697496 5.832435 11.965102 39 1 0 3.163798 4.934605 8.549075 40 1 0 1.454542 5.937012 7.061517 41 1 0 1.972616 8.706134 2.481048 42 1 0 0.543400 10.955666 -0.885221 43 1 0 -1.529815 11.547840 0.425539 44 1 0 -0.974928 11.057081 4.874126 45 1 0 -0.276418 10.078951 6.177758 46 1 0 -0.498366 6.482906 3.651088 47 1 0 -2.273725 6.494756 3.601394 48 1 0 -1.346476 7.412749 2.400487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893181 0.000000 3 F 8.733760 5.428514 0.000000 4 O 4.621976 4.241505 4.796036 0.000000 5 N 5.414250 3.858008 5.491361 2.827893 0.000000 6 N 5.918038 5.159196 6.045113 3.047634 1.349147 7 N 7.604148 5.268375 5.338096 4.416666 2.190415 8 N 2.553792 5.229311 7.394460 2.726993 4.351603 9 N 9.344847 12.619547 13.023510 8.918715 10.074158 10 C 7.198512 5.800233 5.912948 3.990544 2.080815 11 C 6.558993 3.965851 5.037109 3.753461 1.344738 12 C 4.052472 3.005775 5.794384 2.422954 1.442429 13 C 4.016681 2.878499 4.879949 1.405044 2.474880 14 C 2.853988 2.985705 5.900313 2.441658 3.831610 15 C 3.744804 3.802976 5.648886 2.946836 5.025151 16 C 1.735288 4.200181 7.172785 2.922453 4.250542 17 C 1.714939 6.302318 9.520376 4.940265 5.874764 18 C 2.541740 6.310407 8.754523 4.026006 5.293392 19 C 8.184112 11.505265 12.134481 7.885884 9.077409 20 C 3.979964 7.583808 9.424298 4.683527 5.988117 21 C 4.700463 8.667753 10.762972 5.996099 6.959903 22 C 6.075074 9.888241 11.539801 6.874513 7.862362 23 C 6.759602 10.151821 11.112237 6.676461 7.915888 24 C 6.290309 9.249877 9.821262 5.529390 7.076786 25 C 4.973010 7.936114 8.907058 4.400217 6.065603 26 C 5.254820 2.375976 3.627872 2.357673 2.958178 27 C 6.423563 3.626433 2.351183 2.647273 3.572664 28 C 7.602503 4.082148 1.346378 4.033711 4.571765 29 C 7.848468 3.620339 2.355936 4.946552 5.045820 30 C 6.926599 2.346916 3.614131 4.796957 4.628470 31 C 5.593950 1.355652 4.073115 3.684536 3.622247 32 H 7.993327 6.874435 6.524087 4.708068 3.122816 33 H 6.729173 3.345707 4.853846 4.246203 2.133526 34 H 4.077087 4.769214 5.746982 0.978850 3.236708 35 H 2.858966 2.265114 6.244418 3.361209 4.105451 36 H 2.451051 7.214466 10.600110 6.001620 6.793148 37 H 4.426900 8.677693 11.295091 6.499804 7.202965 38 H 6.776661 10.749604 12.580359 7.893292 8.701921 39 H 7.115658 9.692848 9.658111 5.724995 7.417063 40 H 4.911200 7.321510 7.914974 3.567308 5.593147 41 H 6.561673 4.514848 2.592999 2.248545 3.694377 42 H 8.887289 4.508543 2.599758 5.991414 6.008498 43 H 7.368522 2.559788 4.514131 5.766997 5.365253 44 H 4.108706 2.313055 6.128134 3.364916 2.072392 45 H 3.472765 3.844700 6.735617 2.717704 2.046494 46 H 4.221842 4.646599 5.538223 2.604083 5.144198 47 H 3.518537 4.379307 6.626888 3.933268 5.938442 48 H 4.646063 3.475181 4.927574 3.337894 5.216114 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428697 6.389699 0.000000 9 N 9.081767 11.159663 7.616888 0.000000 10 C 1.321598 1.358164 5.709069 9.847588 0.000000 11 C 2.203397 1.322046 5.621588 11.239055 2.086615 12 C 2.430502 3.595005 3.343635 9.958968 3.466765 13 C 3.268423 4.342377 2.936233 9.932565 4.233649 14 C 4.599304 5.839091 2.466974 10.019207 5.691042 15 C 5.704430 6.833321 3.156329 10.327281 6.707227 16 C 4.710496 6.397731 1.304289 8.879950 5.968054 17 C 5.996183 8.001326 2.305012 7.760183 7.316649 18 C 5.206908 7.320652 1.376171 6.856119 6.511122 19 C 8.152291 10.289672 6.471214 1.163350 9.005004 20 C 5.574394 7.804153 2.454856 5.389467 6.796882 21 C 6.461383 8.718362 3.724406 4.831538 7.647371 22 C 7.174251 9.428714 4.867727 3.509045 8.249750 23 C 7.105893 9.309555 5.075061 2.592283 8.080196 24 C 6.307411 8.456608 4.238823 3.509302 7.276041 25 C 5.491283 7.665192 2.858264 4.832203 6.594148 26 C 3.957160 4.230298 4.394359 11.253171 4.541203 27 C 4.285887 4.257642 5.157060 11.402372 4.592313 28 C 5.349992 4.781126 6.511981 12.711330 5.402273 29 C 6.050639 5.253937 7.185980 13.809652 6.094341 30 C 5.822818 5.227381 6.663074 13.695300 6.055115 31 C 4.845972 4.735288 5.331354 12.482858 5.328935 32 H 2.100625 2.150666 6.334757 9.547876 1.081667 33 H 3.230929 2.150415 6.103833 12.181917 3.146738 34 H 3.243109 4.991790 1.871850 8.084175 4.357739 35 H 5.084454 6.085130 3.317763 10.924884 6.118953 36 H 6.860117 8.893005 3.349006 7.722098 8.169937 37 H 6.823501 9.041539 4.065998 5.637487 8.039304 38 H 7.994592 10.235019 5.828116 3.490095 9.041263 39 H 6.580019 8.606385 4.881071 3.490949 7.420935 40 H 5.109806 7.162088 2.511458 5.648262 6.180157 41 H 4.072154 4.329047 4.902325 10.586737 4.387507 42 H 6.987781 5.959461 8.262297 14.807525 6.901762 43 H 6.627936 5.917256 7.425745 14.614049 6.839192 44 H 3.262683 3.967529 4.052625 10.891568 4.125050 45 H 2.527368 4.201097 2.745521 9.134495 3.762628 46 H 5.591140 6.853134 2.959131 9.580190 6.575810 47 H 6.617719 7.836889 3.472845 10.541522 7.685000 48 H 6.028950 6.810026 4.157518 11.270940 6.880134 11 12 13 14 15 11 C 0.000000 12 C 2.515768 0.000000 13 C 3.324627 1.554222 0.000000 14 C 4.741728 2.544913 1.562860 0.000000 15 C 5.811144 3.913759 2.553552 1.532997 0.000000 16 C 5.413857 2.953156 2.505734 1.501884 2.481027 17 C 7.162738 4.732644 4.781307 3.914690 4.691837 18 C 6.619520 4.331709 4.226566 3.661956 4.345264 19 C 10.280846 8.883316 8.850637 8.888963 9.227987 20 C 7.321080 5.299352 5.225551 4.916097 5.463665 21 C 8.295332 6.323305 6.462095 6.129645 6.763731 22 C 9.166621 7.399326 7.522787 7.323873 7.871946 23 C 9.169405 7.597786 7.555066 7.514598 7.902859 24 C 8.298020 6.772621 6.532888 6.569564 6.831067 25 C 7.331732 5.582493 5.284257 5.209776 5.523470 26 C 3.187088 2.502824 1.520209 2.534758 3.001392 27 C 3.557532 3.558762 2.529382 3.631774 3.688135 28 C 4.185426 4.691575 3.804259 4.784197 4.697686 29 C 4.494112 5.048805 4.347021 5.135733 5.138171 30 C 4.200482 4.366723 3.844403 4.425720 4.666246 31 C 3.551847 3.092123 2.557077 3.118735 3.625089 32 H 3.131246 4.454038 5.157526 6.595827 7.552584 33 H 1.080664 2.847594 3.526550 4.801370 5.821356 34 H 4.364777 2.663509 1.921353 2.472136 3.048945 35 H 4.863009 2.745059 2.170143 1.093044 2.158205 36 H 8.081093 5.685942 5.840130 4.953270 5.697653 37 H 8.534790 6.468539 6.753645 6.299211 7.052481 38 H 9.998028 8.253980 8.482698 8.257834 8.857737 39 H 8.554754 7.242267 6.880394 7.045078 7.164531 40 H 6.798279 5.117254 4.578758 4.582198 4.735968 41 H 3.863800 3.802592 2.722958 3.875168 3.838188 42 H 5.318113 6.093951 5.431342 6.189492 6.109505 43 H 4.863843 5.049451 4.694524 5.099558 5.379638 44 H 2.727849 1.090508 2.193503 2.811126 4.225798 45 H 3.309891 1.091115 2.181703 2.753219 4.188195 46 H 5.988435 4.210898 2.772395 2.166507 1.092399 47 H 6.772873 4.711505 3.507575 2.172277 1.092945 48 H 5.768982 4.233587 2.815857 2.172034 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431943 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726414 6.610152 5.692774 0.000000 20 C 3.590447 2.535614 1.466760 4.226117 0.000000 21 C 4.716926 3.032164 2.500744 3.716797 1.403202 22 C 5.971897 4.410161 3.771767 2.451250 2.424116 23 C 6.314500 5.205638 4.263851 1.428932 2.797184 24 C 5.532191 4.942875 3.760027 2.451194 2.424733 25 C 4.148585 3.760433 2.481918 3.717146 1.402993 26 C 3.850547 6.217401 5.715601 10.202031 6.705090 27 C 4.868779 7.214298 6.515898 10.419007 7.308432 28 C 6.129097 8.515556 7.875199 11.751057 8.693014 29 C 6.577137 8.977066 8.523965 12.809241 9.494927 30 C 5.864795 8.201912 7.933826 12.641619 9.044846 31 C 4.514016 6.830182 6.574586 11.406406 7.713090 32 H 6.758739 7.926935 7.031361 8.801037 7.105787 33 H 5.676864 7.564043 7.156364 11.193178 8.008748 34 H 2.412583 4.131551 3.108346 7.020822 3.706417 35 H 2.121052 4.272453 4.332268 9.781108 5.694180 36 H 3.491444 1.081058 2.215521 6.611642 2.942262 37 H 4.824473 2.746890 2.727971 4.584404 2.163214 38 H 6.862373 5.077630 4.648239 2.673126 3.409001 39 H 6.175217 5.882378 4.631248 2.673439 3.409764 40 H 3.766965 4.026874 2.681386 4.593311 2.152999 41 H 4.889198 7.110248 6.236242 9.646783 6.839688 42 H 7.644929 10.048584 9.603929 13.824361 10.567542 43 H 6.510093 8.765735 8.639060 13.542076 9.826075 44 H 3.359269 5.080057 4.953178 9.799764 6.063410 45 H 2.559123 3.872561 3.486218 8.044693 4.415631 46 H 2.756284 4.797755 4.168793 8.517905 5.050193 47 H 2.702927 4.532659 4.420971 9.432962 5.596815 48 H 3.435155 5.726838 5.396880 10.189248 6.502774 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411227 1.403059 0.000000 24 C 2.793545 2.431379 1.402168 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967968 8.999634 8.949173 7.849395 6.649540 27 C 8.626940 9.520538 9.268554 8.057363 6.989117 28 C 10.013237 10.904839 10.627425 9.395447 8.354298 29 C 10.780179 11.772918 11.622210 10.444011 9.319470 30 C 10.267453 11.363555 11.376841 10.291316 9.073650 31 C 8.911891 10.034644 10.110748 9.076587 7.823981 32 H 7.865444 8.297489 8.021063 7.270926 6.783172 33 H 9.012751 9.970619 10.030424 9.139910 8.091221 34 H 5.029795 5.920518 5.767947 4.661185 3.470800 35 H 6.797953 8.064097 8.383656 7.524503 6.151330 36 H 2.940049 4.261540 5.278857 5.290422 4.290530 37 H 1.085433 2.135516 3.390983 3.878746 3.406597 38 H 2.149493 1.085107 2.159833 3.413321 3.878110 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144950 1.084695 41 H 8.174246 8.951513 8.567815 7.305565 6.341045 42 H 11.858745 12.839022 12.658810 11.460799 10.359813 43 H 11.003309 12.152291 12.248382 11.207908 9.956671 44 H 7.008967 8.164307 8.484993 7.726789 6.498048 45 H 5.334367 6.431901 6.740066 6.042516 4.861875 46 H 6.414699 7.393631 7.255641 6.089190 4.861867 47 H 6.811105 7.960424 8.092329 7.110053 5.798233 48 H 7.818070 8.910435 8.888893 7.764421 6.488263 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827366 2.431613 1.387771 0.000000 30 C 2.445078 2.789203 2.385327 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507247 5.412149 6.187448 6.972751 7.047296 33 H 3.029432 3.508837 3.876283 3.858927 3.416970 34 H 3.192587 3.612351 4.998960 5.878809 5.632094 35 H 2.761868 4.048085 5.009128 5.062327 4.101985 36 H 7.271820 8.289967 9.586960 10.019035 9.199581 37 H 8.272347 9.073367 10.446752 11.099615 10.461930 38 H 9.975247 10.539576 11.924867 12.764225 12.310568 39 H 8.075267 8.096837 9.378990 10.520035 10.510169 40 H 5.840313 6.067401 7.410425 8.422148 8.265152 41 H 2.147221 1.082981 2.149436 3.407607 3.872097 42 H 3.911822 3.408544 2.150190 1.084655 2.165331 43 H 3.413271 3.873590 3.383488 2.165421 1.084906 44 H 2.739429 3.977595 4.907964 4.960372 4.030945 45 H 3.453173 4.465094 5.683941 6.108618 5.413810 46 H 3.330030 3.685493 4.786082 5.491235 5.257722 47 H 4.009210 4.748966 5.679622 6.002475 5.433552 48 H 2.665097 3.207639 3.966956 4.283542 3.885938 31 32 33 34 35 31 C 0.000000 32 H 6.363678 0.000000 33 H 2.966033 4.162850 0.000000 34 H 4.428285 4.985635 4.936338 0.000000 35 H 2.822196 7.099952 4.713767 3.478325 0.000000 36 H 7.829361 8.732042 8.488222 5.171443 5.219361 37 H 9.082477 8.325796 9.186824 5.558670 6.815434 38 H 10.966865 9.046377 10.806810 6.942775 8.936759 39 H 9.374301 7.324061 9.421224 4.961549 8.060672 40 H 7.073791 6.435885 7.515890 2.703073 5.604248 41 H 3.371248 5.057543 4.094122 3.176232 4.531431 42 H 3.392062 7.729839 4.620975 6.934224 6.071513 43 H 2.137772 7.851740 3.940311 6.552802 4.572823 44 H 2.797358 5.163325 2.684229 3.641848 2.564900 45 H 4.096420 4.613609 3.793018 2.552820 3.055641 46 H 4.260100 7.310213 6.158684 2.615574 3.063795 47 H 4.433338 8.529882 6.745875 3.862378 2.517331 48 H 3.079621 7.764976 5.621551 3.717263 2.482363 36 37 38 39 40 36 H 0.000000 37 H 2.324866 0.000000 38 H 4.726969 2.462526 0.000000 39 H 6.304198 4.963924 4.307898 0.000000 40 H 4.757348 4.302272 4.962782 2.477742 0.000000 41 H 8.185453 8.731981 9.991565 7.243224 5.377466 42 H 11.087168 12.184139 13.834813 11.494590 9.442865 43 H 9.714943 11.114584 13.068599 11.478533 9.188252 44 H 5.965968 7.011551 8.965259 8.253425 6.074711 45 H 4.771320 5.428293 7.243946 6.627407 4.575250 46 H 5.813992 6.860856 8.424728 6.308642 3.967729 47 H 5.432683 7.011848 8.900474 7.515335 5.116981 48 H 6.732076 8.111636 9.907426 8.018036 5.634599 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523287 0.000000 44 H 4.465623 5.956986 4.509842 0.000000 45 H 4.539652 7.164245 6.067674 1.773165 0.000000 46 H 3.523845 6.455149 6.092750 4.758783 4.400552 47 H 4.916989 6.925722 6.014409 4.911367 4.844929 48 H 3.563103 5.188425 4.586176 4.420192 4.745675 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327059 0.0737500 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8655772253 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8111707382 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= 0.000011 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 3.33D-15 for 1908. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1908. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 1611 1395. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000309 -0.000002831 -0.000002207 2 9 -0.000000535 -0.000001616 -0.000000868 3 9 0.000001864 0.000002691 0.000001464 4 8 0.000000607 0.000000643 0.000000605 5 7 -0.000001467 0.000000624 0.000000639 6 7 -0.000002711 0.000001550 0.000001059 7 7 -0.000002835 0.000002181 0.000001824 8 7 0.000000637 -0.000000894 -0.000000465 9 7 0.000000258 0.000001987 0.000001383 10 6 -0.000002478 0.000002341 0.000002231 11 6 -0.000002420 0.000001235 0.000001152 12 6 -0.000001917 -0.000000116 0.000000127 13 6 0.000000084 0.000000106 -0.000000456 14 6 0.000000245 -0.000001632 -0.000001056 15 6 0.000002657 -0.000001151 -0.000001222 16 6 0.000000302 -0.000001324 -0.000001090 17 6 -0.000000209 -0.000002483 -0.000001461 18 6 0.000000210 -0.000001461 -0.000001344 19 6 -0.000000111 0.000001344 0.000000668 20 6 0.000000133 -0.000000724 -0.000000447 21 6 -0.000000684 -0.000001105 -0.000000491 22 6 -0.000000703 -0.000000378 -0.000000023 23 6 0.000000162 0.000000760 0.000000334 24 6 0.000000995 0.000001005 0.000000712 25 6 0.000000646 0.000000500 0.000000172 26 6 0.000000307 0.000000060 0.000000179 27 6 0.000000895 0.000001371 0.000000714 28 6 0.000002077 0.000001385 0.000000559 29 6 0.000000886 0.000000872 0.000000517 30 6 0.000000327 -0.000000140 -0.000000310 31 6 0.000000357 -0.000000718 -0.000000216 32 1 -0.000002943 0.000003042 0.000002474 33 1 -0.000002306 0.000000541 0.000000955 34 1 0.000000769 0.000000242 0.000000175 35 1 0.000000297 -0.000002019 -0.000001303 36 1 -0.000000781 -0.000003111 -0.000001916 37 1 -0.000001314 -0.000001924 -0.000000991 38 1 -0.000001221 -0.000000703 -0.000000233 39 1 0.000001349 0.000001964 0.000000986 40 1 0.000001306 0.000000738 0.000000252 41 1 0.000001541 0.000001780 0.000000869 42 1 0.000001382 0.000001153 0.000000429 43 1 0.000000230 -0.000000818 -0.000000591 44 1 -0.000001852 -0.000001022 -0.000000145 45 1 -0.000001568 -0.000000683 -0.000000154 46 1 0.000002601 -0.000000475 -0.000000787 47 1 0.000002665 -0.000001889 -0.000001686 48 1 0.000002575 -0.000000896 -0.000001018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003111 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 0.000000534 RMS 0.000000118 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= -1.31D-10 DEPred=-7.78D-11 R= 1.68D+00 Trust test= 1.68D+00 RLast= 1.03D-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 --- 0.00234 0.00316 0.00384 0.00469 0.00807 Eigenvalues --- 0.00881 0.01069 0.01305 0.01535 0.01649 Eigenvalues --- 0.01805 0.01888 0.02049 0.02064 0.02124 Eigenvalues --- 0.02133 0.02147 0.02166 0.02169 0.02186 Eigenvalues --- 0.02194 0.02203 0.02204 0.02217 0.02225 Eigenvalues --- 0.02230 0.02240 0.02244 0.02285 0.02344 Eigenvalues --- 0.02463 0.02484 0.02518 0.03176 0.04636 Eigenvalues --- 0.04767 0.04882 0.05187 0.05462 0.05580 Eigenvalues --- 0.05633 0.05948 0.06039 0.06772 0.07043 Eigenvalues --- 0.07304 0.08480 0.08494 0.09426 0.12461 Eigenvalues --- 0.15083 0.15427 0.15786 0.15899 0.15994 Eigenvalues --- 0.15999 0.16001 0.16002 0.16009 0.16010 Eigenvalues --- 0.16038 0.16050 0.16154 0.16728 0.18365 Eigenvalues --- 0.19134 0.20533 0.20912 0.21904 0.22038 Eigenvalues --- 0.22532 0.22916 0.23310 0.23577 0.23911 Eigenvalues --- 0.24158 0.24699 0.24945 0.24963 0.24993 Eigenvalues --- 0.25109 0.25318 0.25514 0.25823 0.26653 Eigenvalues --- 0.27196 0.28504 0.29419 0.30164 0.30469 Eigenvalues --- 0.32448 0.33318 0.34411 0.34457 0.34561 Eigenvalues --- 0.34689 0.34737 0.34881 0.34965 0.35290 Eigenvalues --- 0.35360 0.35386 0.35423 0.35438 0.35462 Eigenvalues --- 0.35658 0.35897 0.35915 0.36459 0.36776 Eigenvalues --- 0.40946 0.41157 0.41703 0.42051 0.42312 Eigenvalues --- 0.42992 0.43887 0.45365 0.46094 0.46415 Eigenvalues --- 0.46755 0.47026 0.47054 0.47340 0.47378 Eigenvalues --- 0.47862 0.48245 0.49483 0.50648 0.52167 Eigenvalues --- 0.52375 0.54016 0.54204 0.56205 0.59409 Eigenvalues --- 0.63871 0.67286 1.26079 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-1.34497600D-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= 2.34323508D-03 Quartic linear search produced a step of -0.00370. Iteration 1 RMS(Cart)= 0.00002043 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 -0.00000 0.00000 -0.00000 -0.00000 3.27922 R2 3.24077 0.00000 -0.00000 0.00000 0.00000 3.24077 R3 2.56181 0.00000 -0.00000 0.00000 0.00000 2.56181 R4 2.54429 -0.00000 0.00000 -0.00000 -0.00000 2.54428 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.84976 0.00000 0.00000 -0.00000 -0.00000 1.84976 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54119 -0.00000 -0.00000 0.00000 0.00000 2.54119 R9 2.72580 0.00000 0.00000 -0.00000 -0.00000 2.72580 R10 2.49746 0.00000 -0.00000 0.00000 0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49830 0.00000 0.00000 -0.00000 -0.00000 2.49830 R13 2.46475 0.00000 -0.00000 0.00000 0.00000 2.46475 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19841 0.00000 -0.00000 0.00000 0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 -0.00000 0.00000 0.00000 2.93705 R19 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 -0.00000 -0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 -0.00000 0.00000 0.00000 2.89694 R24 2.83815 -0.00000 -0.00000 -0.00000 -0.00000 2.83815 R25 2.06555 0.00000 0.00000 -0.00000 -0.00000 2.06555 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77177 0.00000 -0.00000 0.00000 0.00000 2.77178 R32 2.70029 -0.00000 0.00000 -0.00000 -0.00000 2.70029 R33 2.65167 0.00000 -0.00000 0.00000 0.00000 2.65167 R34 2.65127 -0.00000 -0.00000 0.00000 0.00000 2.65127 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 -0.00000 -0.00000 -0.00000 2.05117 R37 2.65140 0.00000 -0.00000 0.00000 0.00000 2.65140 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64971 -0.00000 -0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 -0.00000 -0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 -0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 -0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 -0.00000 -0.00000 0.00000 0.00000 2.62198 R46 2.04654 0.00000 -0.00000 0.00000 0.00000 2.04654 R47 2.62251 0.00000 -0.00000 0.00000 0.00000 2.62251 R48 2.63027 -0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 -0.00000 0.00000 0.00000 2.04970 R50 2.62011 0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56443 -0.00000 -0.00000 -0.00000 -0.00000 1.56443 A2 1.85047 0.00000 0.00000 0.00000 0.00000 1.85047 A3 1.91559 0.00000 -0.00000 0.00000 0.00000 1.91559 A4 2.11244 -0.00000 0.00000 -0.00000 -0.00000 2.11244 A5 2.25108 0.00000 -0.00000 0.00000 0.00000 2.25108 A6 1.78642 0.00000 0.00000 0.00000 0.00000 1.78642 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96125 -0.00000 0.00000 -0.00000 -0.00000 1.96125 A9 2.01067 -0.00000 -0.00000 -0.00000 -0.00000 2.01067 A10 2.12146 0.00000 0.00000 -0.00000 -0.00000 2.12146 A11 2.15103 0.00000 -0.00000 0.00000 0.00000 2.15103 A12 1.92757 0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 0.00000 -0.00000 0.00000 0.00000 2.21177 A15 1.94258 -0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90267 0.00000 -0.00000 0.00000 0.00000 1.90267 A17 1.86641 -0.00000 0.00000 -0.00000 -0.00000 1.86641 A18 1.93474 0.00000 -0.00000 0.00000 0.00000 1.93474 A19 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89779 -0.00000 0.00000 -0.00000 -0.00000 1.89779 A21 1.91674 -0.00000 0.00000 -0.00000 -0.00000 1.91674 A22 1.93029 -0.00000 0.00000 0.00000 0.00000 1.93029 A23 1.87349 0.00000 -0.00000 -0.00000 -0.00000 1.87349 A24 1.91044 0.00000 -0.00000 0.00000 0.00000 1.91044 A25 1.90219 0.00000 -0.00000 0.00000 0.00000 1.90219 A26 1.93024 -0.00000 -0.00000 -0.00000 -0.00000 1.93023 A27 1.93973 0.00000 -0.00000 0.00000 0.00000 1.93973 A28 1.91418 -0.00000 0.00000 -0.00000 -0.00000 1.91418 A29 1.89003 0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91405 0.00000 -0.00000 0.00000 0.00000 1.91405 A31 1.90935 -0.00000 0.00000 -0.00000 -0.00000 1.90935 A32 1.89582 0.00000 0.00000 -0.00000 -0.00000 1.89582 A33 1.92139 0.00000 0.00000 0.00000 0.00000 1.92139 A34 1.92880 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A35 1.92829 -0.00000 0.00000 -0.00000 -0.00000 1.92829 A36 1.89764 -0.00000 -0.00000 0.00000 0.00000 1.89764 A37 1.89452 0.00000 -0.00000 0.00000 0.00000 1.89452 A38 1.89240 0.00000 -0.00000 0.00000 0.00000 1.89240 A39 1.98203 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.997880D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995441 7.984297 6.706315 2 9 0 -2.014296 10.796742 2.824217 3 9 0 2.463732 9.476347 0.054273 4 8 0 1.049219 8.394195 4.507369 5 7 0 1.083040 11.160044 5.095501 6 7 0 2.108717 10.875579 5.924515 7 7 0 2.700847 12.490069 4.453900 8 7 0 -0.529428 7.361503 6.476610 9 7 0 3.814973 4.264214 11.912601 10 6 0 3.051111 11.700002 5.501621 11 6 0 1.454051 12.115015 4.224466 12 6 0 -0.144459 10.404111 5.144610 13 6 0 -0.084084 9.167663 4.204845 14 6 0 -1.387649 8.322023 4.372609 15 6 0 -1.376625 7.099758 3.447392 16 6 0 -1.519679 7.874243 5.800095 17 6 0 -2.201417 7.296714 8.061960 18 6 0 -0.888169 7.035719 7.764638 19 6 0 3.016076 4.736441 11.211068 20 6 0 0.111760 6.450620 8.664187 21 6 0 -0.089870 6.417281 10.052427 22 6 0 0.857252 5.852823 10.892015 23 6 0 2.034521 5.316010 10.349386 24 6 0 2.251855 5.351043 8.964607 25 6 0 1.295153 5.914808 8.134210 26 6 0 0.062862 9.644521 2.768862 27 6 0 1.203650 9.323506 2.033388 28 6 0 1.350568 9.800487 0.738768 29 6 0 0.394177 10.599680 0.128428 30 6 0 -0.749343 10.926287 0.851623 31 6 0 -0.894012 10.448223 2.145034 32 1 0 4.024383 11.736145 5.972195 33 1 0 0.792753 12.501767 3.462270 34 1 0 0.850021 7.941968 5.352329 35 1 0 -2.242493 8.956750 4.125408 36 1 0 -2.739552 7.104402 8.979627 37 1 0 -0.985699 6.851831 10.484657 38 1 0 0.697461 5.832371 11.965098 39 1 0 3.163828 4.934665 8.549084 40 1 0 1.454575 5.937073 7.061526 41 1 0 1.972608 8.706125 2.481041 42 1 0 0.543384 10.955651 -0.885228 43 1 0 -1.529821 11.547840 0.425539 44 1 0 -0.974923 11.057088 4.874132 45 1 0 -0.276407 10.078953 6.177758 46 1 0 -0.498367 6.482908 3.651092 47 1 0 -2.273726 6.494762 3.601398 48 1 0 -1.346475 7.412751 2.400489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893177 0.000000 3 F 8.733753 5.428514 0.000000 4 O 4.621976 4.241504 4.796036 0.000000 5 N 5.414250 3.858006 5.491368 2.827891 0.000000 6 N 5.918036 5.159195 6.045132 3.047639 1.349147 7 N 7.604147 5.268377 5.338113 4.416663 2.190415 8 N 2.553793 5.229309 7.394456 2.726993 4.351601 9 N 9.344847 12.619550 13.023522 8.918722 10.074164 10 C 7.198511 5.800235 5.912973 3.990548 2.080815 11 C 6.558993 3.965851 5.037115 3.753455 1.344739 12 C 4.052471 3.005773 5.794388 2.422954 1.442429 13 C 4.016679 2.878498 4.879949 1.405044 2.474880 14 C 2.853987 2.985705 5.900307 2.441658 3.831610 15 C 3.744804 3.802981 5.648874 2.946835 5.025151 16 C 1.735287 4.200178 7.172780 2.922452 4.250540 17 C 1.714940 6.302314 9.520371 4.940265 5.874765 18 C 2.541740 6.310405 8.754520 4.026007 5.293393 19 C 8.184113 11.505266 12.134490 7.885890 9.077415 20 C 3.979965 7.583807 9.424299 4.683530 5.988119 21 C 4.700462 8.667763 10.762985 5.996114 6.959931 22 C 6.075073 9.888250 11.539816 6.874528 7.862389 23 C 6.759603 10.151823 11.112244 6.676466 7.915892 24 C 6.290313 9.249869 9.821257 5.529384 7.076765 25 C 4.973014 7.936105 8.907049 4.400207 6.065579 26 C 5.254817 2.375976 3.627872 2.357673 2.958179 27 C 6.423558 3.626432 2.351183 2.647272 3.572668 28 C 7.602498 4.082149 1.346378 4.033711 4.571771 29 C 7.848461 3.620339 2.355936 4.946551 5.045826 30 C 6.926593 2.346916 3.614131 4.796957 4.628474 31 C 5.593945 1.355652 4.073115 3.684536 3.622248 32 H 7.993324 6.874437 6.524118 4.708073 3.122816 33 H 6.729174 3.345706 4.853842 4.246193 2.133525 34 H 4.077088 4.769213 5.746980 0.978850 3.236707 35 H 2.858964 2.265114 6.244411 3.361209 4.105454 36 H 2.451049 7.214461 10.600105 6.001621 6.793149 37 H 4.426897 8.677712 11.295113 6.499827 7.203012 38 H 6.776659 10.749619 12.580382 7.893313 8.701961 39 H 7.115663 9.692834 9.658096 5.724979 7.417025 40 H 4.911206 7.321491 7.914951 3.567279 5.593096 41 H 6.561669 4.514848 2.592999 2.248545 3.694381 42 H 8.887281 4.508544 2.599758 5.991413 6.008505 43 H 7.368516 2.559789 4.514132 5.766997 5.365256 44 H 4.108702 2.313056 6.128142 3.364917 2.072394 45 H 3.472766 3.844699 6.735619 2.717701 2.046493 46 H 4.221841 4.646604 5.538214 2.604084 5.144198 47 H 3.518536 4.379309 6.626874 3.933268 5.938441 48 H 4.646062 3.475187 4.927559 3.337892 5.216113 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428695 6.389696 0.000000 9 N 9.081775 11.159669 7.616890 0.000000 10 C 1.321598 1.358164 5.709067 9.847594 0.000000 11 C 2.203397 1.322046 5.621585 11.239060 2.086615 12 C 2.430501 3.595006 3.343634 9.958973 3.466765 13 C 3.268427 4.342378 2.936232 9.932571 4.233653 14 C 4.599307 5.839093 2.466974 10.019210 5.691045 15 C 5.704434 6.833321 3.156329 10.327283 6.707231 16 C 4.710494 6.397728 1.304290 8.879952 5.968052 17 C 5.996182 8.001327 2.305012 7.760183 7.316649 18 C 5.206908 7.320652 1.376171 6.856120 6.511122 19 C 8.152297 10.289676 6.471216 1.163351 9.005010 20 C 5.574396 7.804155 2.454857 5.389467 6.796883 21 C 6.461413 8.718393 3.724411 4.831537 7.647402 22 C 7.174280 9.428744 4.867731 3.509044 8.249781 23 C 7.105898 9.309558 5.075063 2.592283 8.080200 24 C 6.307388 8.456581 4.238823 3.509302 7.276014 25 C 5.491255 7.665162 2.858262 4.832204 6.594118 26 C 3.957167 4.230302 4.394357 11.253178 4.541212 27 C 4.285901 4.257652 5.157057 11.402382 4.592329 28 C 5.350008 4.781141 6.511978 12.711340 5.402293 29 C 6.050652 5.253951 7.185976 13.809661 6.094359 30 C 5.822827 5.227391 6.663072 13.695307 6.055127 31 C 4.845976 4.735293 5.331352 12.482863 5.328942 32 H 2.100625 2.150667 6.334755 9.547882 1.081667 33 H 3.230928 2.150416 6.103828 12.181921 3.146738 34 H 3.243113 4.991788 1.871851 8.084181 4.357741 35 H 5.084458 6.085134 3.317763 10.924887 6.118957 36 H 6.860116 8.893006 3.349007 7.722099 8.169936 37 H 6.823551 9.041592 4.066004 5.637485 8.039357 38 H 7.994637 10.235067 5.828121 3.490094 9.041311 39 H 6.579976 8.606336 4.881069 3.490951 7.420885 40 H 5.109749 7.162029 2.511452 5.648263 6.180096 41 H 4.072170 4.329057 4.902323 10.586748 4.387525 42 H 6.987795 5.959477 8.262293 14.807535 6.901782 43 H 6.627943 5.917265 7.425743 14.614056 6.839203 44 H 3.262680 3.967532 4.052622 10.891570 4.125049 45 H 2.527362 4.201096 2.745518 9.134496 3.762624 46 H 5.591145 6.853135 2.959130 9.580190 6.575814 47 H 6.617721 7.836890 3.472846 10.541523 7.685003 48 H 6.028954 6.810027 4.157518 11.270941 6.880138 11 12 13 14 15 11 C 0.000000 12 C 2.515769 0.000000 13 C 3.324625 1.554222 0.000000 14 C 4.741729 2.544915 1.562860 0.000000 15 C 5.811142 3.913761 2.553552 1.532997 0.000000 16 C 5.413855 2.953155 2.505731 1.501884 2.481028 17 C 7.162740 4.732645 4.781306 3.914689 4.691834 18 C 6.619521 4.331710 4.226566 3.661955 4.345262 19 C 10.280850 8.883320 8.850642 8.888965 9.227987 20 C 7.321082 5.299354 5.225553 4.916098 5.463663 21 C 8.295361 6.323327 6.462109 6.129650 6.763727 22 C 9.166648 7.399346 7.522800 7.323878 7.871942 23 C 9.169409 7.597790 7.555071 7.514600 7.902860 24 C 8.297997 6.772607 6.532881 6.569563 6.831072 25 C 7.331706 5.582475 5.284247 5.209775 5.523474 26 C 3.187088 2.502826 1.520209 2.534755 3.001390 27 C 3.557534 3.558765 2.529382 3.631770 3.688127 28 C 4.185432 4.691579 3.804259 4.784192 4.697677 29 C 4.494118 5.048808 4.347020 5.135728 5.138163 30 C 4.200487 4.366725 3.844402 4.425717 4.666243 31 C 3.551849 3.092124 2.557077 3.118733 3.625089 32 H 3.131246 4.454038 5.157531 6.595831 7.552589 33 H 1.080664 2.847595 3.526544 4.801367 5.821351 34 H 4.364774 2.663510 1.921353 2.472136 3.048943 35 H 4.863012 2.745063 2.170143 1.093044 2.158205 36 H 8.081096 5.685943 5.840128 4.953268 5.697650 37 H 8.534840 6.468576 6.753667 6.299219 7.052474 38 H 9.998071 8.254010 8.482718 8.257841 8.857732 39 H 8.554712 7.242241 6.880379 7.045075 7.164538 40 H 6.798226 5.117216 4.578734 4.582193 4.735978 41 H 3.863801 3.802595 2.722958 3.875163 3.838178 42 H 5.318121 6.093954 5.431342 6.189486 6.109497 43 H 4.863848 5.049453 4.694524 5.099555 5.379637 44 H 2.727855 1.090508 2.193505 2.811129 4.225803 45 H 3.309892 1.091115 2.181702 2.753220 4.188196 46 H 5.988433 4.210901 2.772397 2.166508 1.092399 47 H 6.772871 4.711506 3.507575 2.172276 1.092945 48 H 5.768979 4.233589 2.815856 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726415 6.610152 5.692775 0.000000 20 C 3.590448 2.535614 1.466760 4.226117 0.000000 21 C 4.716929 3.032160 2.500745 3.716796 1.403202 22 C 5.971900 4.410158 3.771767 2.451249 2.424116 23 C 6.314502 5.205638 4.263852 1.428932 2.797185 24 C 5.532192 4.942878 3.760028 2.451194 2.424733 25 C 4.148585 3.760437 2.481919 3.717146 1.402993 26 C 3.850544 6.217398 5.715600 10.202037 6.705091 27 C 4.868775 7.214295 6.515896 10.419014 7.308433 28 C 6.129092 8.515552 7.875197 11.751065 8.693016 29 C 6.577132 8.977061 8.523962 12.809248 9.494927 30 C 5.864791 8.201907 7.933824 12.641624 9.044847 31 C 4.514012 6.830178 6.574585 11.406411 7.713090 32 H 6.758737 7.926932 7.031360 8.801042 7.105787 33 H 5.676861 7.564045 7.156364 11.193182 8.008749 34 H 2.412583 4.131553 3.108347 7.020827 3.706420 35 H 2.121051 4.272452 4.332268 9.781110 5.694182 36 H 3.491442 1.081058 2.215522 6.611643 2.942263 37 H 4.824478 2.746881 2.727972 4.584403 2.163214 38 H 6.862376 5.077625 4.648239 2.673126 3.409001 39 H 6.175216 5.882383 4.631249 2.673439 3.409764 40 H 3.766964 4.026881 2.681387 4.593310 2.152999 41 H 4.889194 7.110246 6.236241 9.646792 6.839690 42 H 7.644924 10.048579 9.603926 13.824368 10.567542 43 H 6.510090 8.765731 8.639058 13.542081 9.826075 44 H 3.359266 5.080054 4.953176 9.799765 6.063410 45 H 2.559121 3.872562 3.486218 8.044693 4.415632 46 H 2.756285 4.797752 4.168790 8.517904 5.050190 47 H 2.702929 4.532656 4.420970 9.432962 5.596814 48 H 3.435156 5.726836 5.396878 10.189248 6.502773 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411228 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967981 8.999647 8.949178 7.849389 6.649531 27 C 8.626954 9.520552 9.268559 8.057357 6.989108 28 C 10.013251 10.904854 10.627432 9.395441 8.354288 29 C 10.780192 11.772931 11.622215 10.444005 9.319460 30 C 10.267465 11.363568 11.376845 10.291310 9.073641 31 C 8.911903 10.034656 10.110752 9.076580 7.823971 32 H 7.865475 8.297520 8.021065 7.270896 6.783139 33 H 9.012778 9.970644 10.030426 9.139888 8.091196 34 H 5.029810 5.920532 5.767952 4.661179 3.470790 35 H 6.797959 8.064103 8.383658 7.524502 6.151328 36 H 2.940042 4.261535 5.278859 5.290429 4.290538 37 H 1.085433 2.135515 3.390983 3.878746 3.406597 38 H 2.149493 1.085107 2.159834 3.413321 3.878109 39 H 3.878756 3.413596 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144949 1.084694 41 H 8.174260 8.951528 8.567822 7.305559 6.341035 42 H 11.858758 12.839036 12.658815 11.460793 10.359803 43 H 11.003321 12.152303 12.248386 11.207901 9.956663 44 H 7.008985 8.164322 8.484994 7.726774 6.498030 45 H 5.334389 6.431919 6.740066 6.042498 4.861853 46 H 6.414692 7.393625 7.255640 6.089195 4.861872 47 H 6.811094 7.960415 8.092329 7.110063 5.798244 48 H 7.818067 8.910433 8.888893 7.764423 6.488265 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382779 2.726772 2.397721 1.386501 32 H 5.507257 5.412168 6.187472 6.972773 7.047310 33 H 3.029424 3.508830 3.876279 3.858925 3.416969 34 H 3.192586 3.612350 4.998959 5.878807 5.632094 35 H 2.761866 4.048081 5.009123 5.062321 4.101980 36 H 7.271817 8.289964 9.586956 10.019030 9.199576 37 H 8.272369 9.073389 10.446774 11.099636 10.461950 38 H 9.975267 10.539597 11.924889 12.764246 12.310587 39 H 8.075253 8.096822 9.378975 10.520020 10.510155 40 H 5.840291 6.067377 7.410402 8.422126 8.265132 41 H 2.147221 1.082981 2.149436 3.407606 3.872097 42 H 3.911821 3.408544 2.150189 1.084655 2.165331 43 H 3.413272 3.873590 3.383489 2.165421 1.084906 44 H 2.739435 3.977601 4.907972 4.960379 4.030952 45 H 3.453173 4.465095 5.683943 6.108620 5.413812 46 H 3.330031 3.685488 4.786076 5.491230 5.257721 47 H 4.009207 4.748957 5.679611 6.002465 5.433546 48 H 2.665094 3.207629 3.966944 4.283532 3.885935 31 32 33 34 35 31 C 0.000000 32 H 6.363686 0.000000 33 H 2.966029 4.162851 0.000000 34 H 4.428285 4.985638 4.936331 0.000000 35 H 2.822193 7.099957 4.713769 3.478327 0.000000 36 H 7.829357 8.732039 8.488225 5.171445 5.219358 37 H 9.082497 8.325849 9.186870 5.558692 6.815443 38 H 10.966883 9.046427 10.806850 6.942794 8.936767 39 H 9.374287 7.324005 9.421184 4.961534 8.060669 40 H 7.073770 6.435822 7.515840 2.703044 5.604243 41 H 3.371248 5.057565 4.094113 3.176230 4.531427 42 H 3.392061 7.729862 4.620974 6.934222 6.071507 43 H 2.137773 7.851753 3.940312 6.552802 4.572820 44 H 2.797363 5.163324 2.684237 3.641849 2.564906 45 H 4.096420 4.613603 3.793020 2.552818 3.055646 46 H 4.260102 7.310218 6.158678 2.615572 3.063796 47 H 4.433336 8.529886 6.745870 3.862378 2.517329 48 H 3.079622 7.764981 5.621544 3.717260 2.482363 36 37 38 39 40 36 H 0.000000 37 H 2.324846 0.000000 38 H 4.726961 2.462525 0.000000 39 H 6.304207 4.963924 4.307899 0.000000 40 H 4.757360 4.302272 4.962782 2.477741 0.000000 41 H 8.185451 8.732003 9.991587 7.243209 5.377440 42 H 11.087162 12.184159 13.834834 11.494575 9.442844 43 H 9.714937 11.114604 13.068618 11.478519 9.188234 44 H 5.965965 7.011583 8.965285 8.253399 6.074677 45 H 4.771322 5.428333 7.243976 6.627376 4.575207 46 H 5.813988 6.860847 8.424720 6.308650 3.967742 47 H 5.432679 7.011831 8.900460 7.515351 5.117004 48 H 6.732073 8.111632 9.907422 8.018040 5.634605 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523287 0.000000 44 H 4.465630 5.956994 4.509848 0.000000 45 H 4.539653 7.164247 6.067676 1.773164 0.000000 46 H 3.523838 6.455144 6.092752 4.758787 4.400552 47 H 4.916979 6.925710 6.014405 4.911371 4.844930 48 H 3.563091 5.188415 4.586175 4.420198 4.745676 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327060 0.0737499 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8654282236 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8110217544 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= -0.000035 -0.000004 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3186. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1630 133. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1534. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2199 1152. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 0.000000026 -0.000003068 -0.000001899 2 9 -0.000000327 -0.000001629 -0.000000998 3 9 0.000002193 0.000002644 0.000001233 4 8 0.000000782 0.000000815 0.000000248 5 7 -0.000001972 0.000000978 0.000000693 6 7 -0.000002045 0.000001474 0.000001352 7 7 -0.000002631 0.000002111 0.000002007 8 7 0.000000209 -0.000000801 -0.000000777 9 7 -0.000000014 0.000002095 0.000001104 10 6 -0.000002808 0.000002288 0.000001982 11 6 -0.000002316 0.000001050 0.000001240 12 6 -0.000001823 -0.000000907 -0.000000078 13 6 0.000000049 0.000000386 -0.000000598 14 6 0.000000655 -0.000001573 -0.000000799 15 6 0.000002504 -0.000000855 -0.000000892 16 6 0.000000401 -0.000001796 -0.000001275 17 6 -0.000000598 -0.000002472 -0.000001573 18 6 0.000000070 -0.000001403 -0.000000832 19 6 0.000000444 0.000001152 0.000001189 20 6 0.000000147 -0.000000694 -0.000000297 21 6 -0.000000780 -0.000001057 -0.000000721 22 6 -0.000000388 -0.000000465 -0.000000185 23 6 -0.000000268 0.000000890 0.000000328 24 6 0.000000851 0.000001023 0.000000659 25 6 0.000000655 0.000000501 0.000000158 26 6 0.000000363 0.000000092 0.000000264 27 6 0.000001358 0.000001293 0.000000428 28 6 0.000001297 0.000001518 0.000001009 29 6 0.000001169 0.000000900 0.000000272 30 6 0.000000584 -0.000000229 -0.000000325 31 6 -0.000000173 -0.000000485 -0.000000148 32 1 -0.000003019 0.000003116 0.000002443 33 1 -0.000002383 0.000000696 0.000000776 34 1 0.000000572 0.000000185 0.000000510 35 1 0.000000314 -0.000001921 -0.000001359 36 1 -0.000000615 -0.000003131 -0.000001911 37 1 -0.000001268 -0.000001870 -0.000000973 38 1 -0.000001181 -0.000000667 -0.000000225 39 1 0.000001332 0.000001913 0.000001018 40 1 0.000001275 0.000000691 0.000000156 41 1 0.000001458 0.000001829 0.000000868 42 1 0.000001323 0.000001143 0.000000521 43 1 0.000000170 -0.000000824 -0.000000577 44 1 -0.000001882 -0.000000920 -0.000000409 45 1 -0.000001563 -0.000000594 -0.000000024 46 1 0.000002639 -0.000000466 -0.000000784 47 1 0.000002630 -0.000002017 -0.000001740 48 1 0.000002585 -0.000000939 -0.000001061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003131 RMS 0.000001353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000405 RMS 0.000000088 Search for a local minimum. Step number 19 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 19 DE= 3.91D-11 DEPred=-2.00D-11 R=-1.96D+00 Trust test=-1.96D+00 RLast= 7.31D-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 0.00318 0.00368 0.00502 0.00743 Eigenvalues --- 0.00894 0.01028 0.01394 0.01522 0.01651 Eigenvalues --- 0.01806 0.01888 0.02052 0.02064 0.02125 Eigenvalues --- 0.02133 0.02149 0.02168 0.02179 0.02181 Eigenvalues --- 0.02194 0.02203 0.02208 0.02217 0.02226 Eigenvalues --- 0.02230 0.02239 0.02245 0.02279 0.02339 Eigenvalues --- 0.02475 0.02486 0.02549 0.03177 0.04639 Eigenvalues --- 0.04752 0.04914 0.05195 0.05466 0.05554 Eigenvalues --- 0.05634 0.05976 0.06050 0.06714 0.07028 Eigenvalues --- 0.07209 0.08435 0.08494 0.09439 0.12497 Eigenvalues --- 0.14744 0.15490 0.15783 0.15903 0.15994 Eigenvalues --- 0.15999 0.16001 0.16002 0.16008 0.16009 Eigenvalues --- 0.16040 0.16055 0.16141 0.16717 0.18365 Eigenvalues --- 0.19098 0.20581 0.20772 0.22032 0.22148 Eigenvalues --- 0.22614 0.22920 0.23309 0.23544 0.23887 Eigenvalues --- 0.24137 0.24723 0.24906 0.24963 0.25001 Eigenvalues --- 0.25157 0.25301 0.25566 0.25816 0.26659 Eigenvalues --- 0.27213 0.28638 0.29484 0.30116 0.30425 Eigenvalues --- 0.32303 0.33381 0.34433 0.34463 0.34573 Eigenvalues --- 0.34691 0.34772 0.34888 0.34970 0.35291 Eigenvalues --- 0.35361 0.35386 0.35426 0.35446 0.35457 Eigenvalues --- 0.35650 0.35899 0.35934 0.36477 0.36767 Eigenvalues --- 0.41032 0.41242 0.41716 0.41980 0.42311 Eigenvalues --- 0.42988 0.43734 0.45367 0.46132 0.46459 Eigenvalues --- 0.46781 0.46975 0.47115 0.47265 0.47482 Eigenvalues --- 0.47850 0.48147 0.49665 0.50692 0.52285 Eigenvalues --- 0.52383 0.54166 0.54307 0.56545 0.59401 Eigenvalues --- 0.63966 0.67288 1.26371 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-8.06485669D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23657062D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002244 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 -0.00000 0.00000 -0.00000 -0.00000 3.27922 R2 3.24077 -0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R4 2.54428 0.00000 0.00000 0.00000 0.00000 2.54428 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.84976 0.00000 0.00000 0.00000 0.00000 1.84976 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54119 -0.00000 0.00000 -0.00000 -0.00000 2.54119 R9 2.72580 0.00000 0.00000 0.00000 0.00000 2.72580 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49830 0.00000 0.00000 0.00000 0.00000 2.49830 R13 2.46475 -0.00000 0.00000 0.00000 0.00000 2.46475 R14 2.60059 0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70029 0.00000 0.00000 0.00000 0.00000 2.70029 R33 2.65167 -0.00000 0.00000 -0.00000 -0.00000 2.65167 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 -0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65140 -0.00000 0.00000 -0.00000 -0.00000 2.65140 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64971 -0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 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 1.56443 0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85047 0.00000 0.00000 0.00000 0.00000 1.85047 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11244 -0.00000 0.00000 -0.00000 -0.00000 2.11244 A5 2.25108 0.00000 0.00000 0.00000 0.00000 2.25108 A6 1.78642 0.00000 0.00000 0.00000 0.00000 1.78642 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96125 0.00000 0.00000 0.00000 0.00000 1.96125 A9 2.01067 0.00000 0.00000 0.00000 0.00000 2.01067 A10 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15103 -0.00000 0.00000 -0.00000 -0.00000 2.15103 A12 1.92756 0.00000 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 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90267 -0.00000 0.00000 -0.00000 -0.00000 1.90267 A17 1.86641 -0.00000 0.00000 -0.00000 -0.00000 1.86640 A18 1.93474 -0.00000 0.00000 -0.00000 -0.00000 1.93474 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89779 0.00000 0.00000 0.00000 0.00000 1.89779 A21 1.91674 0.00000 0.00000 0.00000 0.00000 1.91674 A22 1.93029 -0.00000 0.00000 -0.00000 -0.00000 1.93029 A23 1.87349 -0.00000 0.00000 0.00000 0.00000 1.87349 A24 1.91044 -0.00000 0.00000 -0.00000 -0.00000 1.91044 A25 1.90219 -0.00000 0.00000 -0.00000 -0.00000 1.90219 A26 1.93023 0.00000 0.00000 0.00000 0.00000 1.93024 A27 1.93973 0.00000 0.00000 0.00000 0.00000 1.93973 A28 1.91418 -0.00000 0.00000 -0.00000 -0.00000 1.91418 A29 1.89003 -0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91405 0.00000 0.00000 0.00000 0.00000 1.91405 A31 1.90935 -0.00000 0.00000 0.00000 0.00000 1.90935 A32 1.89582 0.00000 0.00000 0.00000 0.00000 1.89582 A33 1.92139 0.00000 0.00000 0.00000 0.00000 1.92139 A34 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A35 1.92829 -0.00000 0.00000 -0.00000 -0.00000 1.92829 A36 1.89764 -0.00000 0.00000 -0.00000 -0.00000 1.89764 A37 1.89452 -0.00000 0.00000 0.00000 0.00000 1.89452 A38 1.89240 -0.00000 0.00000 -0.00000 -0.00000 1.89240 A39 1.98203 -0.00000 0.00000 -0.00000 -0.00000 1.98203 A40 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0.00010 -0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13079 -0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.392972D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995442 7.984293 6.706311 2 9 0 -2.014301 10.796734 2.824213 3 9 0 2.463740 9.476365 0.054279 4 8 0 1.049216 8.394192 4.507367 5 7 0 1.083034 11.160036 5.095510 6 7 0 2.108701 10.875571 5.924535 7 7 0 2.700848 12.490060 4.453926 8 7 0 -0.529430 7.361495 6.476603 9 7 0 3.814982 4.264228 11.912597 10 6 0 3.051101 11.699994 5.501651 11 6 0 1.454055 12.115006 4.224478 12 6 0 -0.144467 10.404104 5.144609 13 6 0 -0.084088 9.167658 4.204842 14 6 0 -1.387652 8.322016 4.372603 15 6 0 -1.376625 7.099753 3.447384 16 6 0 -1.519682 7.874234 5.800088 17 6 0 -2.201415 7.296715 8.061957 18 6 0 -0.888168 7.035718 7.764633 19 6 0 3.016084 4.736451 11.211063 20 6 0 0.111762 6.450623 8.664183 21 6 0 -0.089849 6.417319 10.052426 22 6 0 0.857275 5.852865 10.892015 23 6 0 2.034526 5.316018 10.349381 24 6 0 2.251842 5.351013 8.964599 25 6 0 1.295139 5.914777 8.134201 26 6 0 0.062860 9.644520 2.768860 27 6 0 1.203652 9.323511 2.033388 28 6 0 1.350573 9.800498 0.738771 29 6 0 0.394181 10.599691 0.128431 30 6 0 -0.749342 10.926291 0.851623 31 6 0 -0.894014 10.448221 2.145032 32 1 0 4.024366 11.736138 5.972236 33 1 0 0.792765 12.501757 3.462275 34 1 0 0.850017 7.941963 5.352326 35 1 0 -2.242496 8.956742 4.125402 36 1 0 -2.739547 7.104407 8.979627 37 1 0 -0.985663 6.851898 10.484658 38 1 0 0.697500 5.832443 11.965100 39 1 0 3.163801 4.934608 8.549073 40 1 0 1.454545 5.937013 7.061514 41 1 0 1.972611 8.706132 2.481041 42 1 0 0.543391 10.955666 -0.885224 43 1 0 -1.529820 11.547842 0.425539 44 1 0 -0.974928 11.057083 4.874125 45 1 0 -0.276423 10.078946 6.177755 46 1 0 -0.498369 6.482901 3.651085 47 1 0 -2.273727 6.494756 3.601386 48 1 0 -1.346472 7.412748 2.400482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893174 0.000000 3 F 8.733755 5.428514 0.000000 4 O 4.621972 4.241504 4.796037 0.000000 5 N 5.414239 3.858013 5.491367 2.827888 0.000000 6 N 5.918017 5.159202 6.045142 3.047641 1.349147 7 N 7.604136 5.268391 5.338115 4.416659 2.190415 8 N 2.553793 5.229308 7.394456 2.726990 4.351593 9 N 9.344847 12.619545 13.023515 8.918716 10.074144 10 C 7.198493 5.800246 5.912984 3.990548 2.080815 11 C 6.558986 3.965864 5.037108 3.753449 1.344739 12 C 4.052463 3.005773 5.794385 2.422954 1.442429 13 C 4.016675 2.878498 4.879949 1.405044 2.474880 14 C 2.853987 2.985705 5.900310 2.441658 3.831610 15 C 3.744808 3.802979 5.648881 2.946836 5.025151 16 C 1.735287 4.200178 7.172782 2.922451 4.250535 17 C 1.714940 6.302310 9.520371 4.940261 5.874747 18 C 2.541740 6.310402 8.754519 4.026002 5.293378 19 C 8.184113 11.505262 12.134484 7.885884 9.077395 20 C 3.979965 7.583804 9.424296 4.683524 5.988102 21 C 4.700464 8.667748 10.762970 5.996097 6.959887 22 C 6.075074 9.888237 11.539801 6.874512 7.862346 23 C 6.759603 10.151818 11.112238 6.676460 7.915873 24 C 6.290311 9.249876 9.821264 5.529391 7.076772 25 C 4.973012 7.936113 8.907058 4.400217 6.065590 26 C 5.254815 2.375976 3.627872 2.357673 2.958182 27 C 6.423558 3.626433 2.351183 2.647273 3.572669 28 C 7.602498 4.082149 1.346378 4.033711 4.571772 29 C 7.848462 3.620339 2.355936 4.946552 5.045828 30 C 6.926592 2.346916 3.614131 4.796957 4.628479 31 C 5.593944 1.355652 4.073115 3.684536 3.622253 32 H 7.993304 6.874448 6.524135 4.708075 3.122816 33 H 6.729172 3.345721 4.853823 4.246184 2.133525 34 H 4.077085 4.769214 5.746982 0.978850 3.236702 35 H 2.858964 2.265113 6.244415 3.361209 4.105455 36 H 2.451050 7.214457 10.600105 6.001615 6.793130 37 H 4.426899 8.677687 11.295088 6.499801 7.202949 38 H 6.776661 10.749599 12.580359 7.893291 8.701904 39 H 7.115660 9.692848 9.658114 5.724996 7.417051 40 H 4.911202 7.321510 7.914975 3.567308 5.593135 41 H 6.561669 4.514848 2.592999 2.248546 3.694379 42 H 8.887282 4.508544 2.599758 5.991414 6.008507 43 H 7.368516 2.559789 4.514131 5.766997 5.365262 44 H 4.108700 2.313054 6.128134 3.364916 2.072394 45 H 3.472751 3.844696 6.735619 2.717704 2.046493 46 H 4.221843 4.646604 5.538224 2.604087 5.144199 47 H 3.518544 4.379305 6.626881 3.933269 5.938441 48 H 4.646066 3.475185 4.927565 3.337891 5.216114 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428683 6.389686 0.000000 9 N 9.081747 11.159632 7.616890 0.000000 10 C 1.321598 1.358164 5.709054 9.847556 0.000000 11 C 2.203397 1.322046 5.621578 11.239033 2.086615 12 C 2.430501 3.595007 3.343632 9.958965 3.466766 13 C 3.268430 4.342380 2.936231 9.932566 4.233656 14 C 4.599306 5.839095 2.466974 10.019209 5.691046 15 C 5.704435 6.833325 3.156330 10.327285 6.707234 16 C 4.710485 6.397724 1.304290 8.879952 5.968044 17 C 5.996156 8.001306 2.305012 7.760183 7.316622 18 C 5.206885 7.320632 1.376171 6.856120 6.511097 19 C 8.152269 10.289641 6.471216 1.163350 9.004973 20 C 5.574370 7.804129 2.454857 5.389467 6.796853 21 C 6.461355 8.718336 3.724408 4.831537 7.647338 22 C 7.174224 9.428685 4.867728 3.509043 8.249715 23 C 7.105870 9.309525 5.075062 2.592283 8.080165 24 C 6.307393 8.456581 4.238825 3.509302 7.276014 25 C 5.491264 7.665168 2.858265 4.832204 6.594123 26 C 3.957175 4.230310 4.394356 11.253172 4.541222 27 C 4.285910 4.257655 5.157057 11.402375 4.592339 28 C 5.350018 4.781146 6.511978 12.711333 5.402305 29 C 6.050663 5.253962 7.185976 13.809654 6.094373 30 C 5.822837 5.227406 6.663072 13.695301 6.055142 31 C 4.845985 4.735306 5.331351 12.482858 5.328954 32 H 2.100625 2.150666 6.334741 9.547836 1.081667 33 H 3.230928 2.150416 6.103824 12.181898 3.146738 34 H 3.243110 4.991781 1.871848 8.084176 4.357736 35 H 5.084457 6.085139 3.317763 10.924886 6.118959 36 H 6.860085 8.892982 3.349006 7.722098 8.169904 37 H 6.823471 9.041513 4.065999 5.637485 8.039270 38 H 7.994563 10.234989 5.828118 3.490093 9.041226 39 H 6.580006 8.606359 4.881073 3.490951 7.420912 40 H 5.109793 7.162067 2.511459 5.648263 6.180138 41 H 4.072178 4.329054 4.902323 10.586741 4.387531 42 H 6.987806 5.959489 8.262294 14.807527 6.901797 43 H 6.627952 5.917282 7.425743 14.614050 6.839218 44 H 3.262679 3.967533 4.052625 10.891566 4.125049 45 H 2.527360 4.201095 2.745516 9.134492 3.762622 46 H 5.591148 6.853138 2.959129 9.580193 6.575818 47 H 6.617722 7.836893 3.472850 10.541531 7.685005 48 H 6.028957 6.810031 4.157517 11.270942 6.880143 11 12 13 14 15 11 C 0.000000 12 C 2.515770 0.000000 13 C 3.324625 1.554222 0.000000 14 C 4.741731 2.544915 1.562860 0.000000 15 C 5.811144 3.913761 2.553552 1.532997 0.000000 16 C 5.413853 2.953153 2.505731 1.501884 2.481029 17 C 7.162725 4.732634 4.781301 3.914689 4.691840 18 C 6.619507 4.331702 4.226562 3.661955 4.345265 19 C 10.280825 8.883312 8.850638 8.888965 9.227990 20 C 7.321063 5.299347 5.225549 4.916097 5.463667 21 C 8.295315 6.323299 6.462093 6.129646 6.763734 22 C 9.166602 7.399320 7.522785 7.323874 7.871948 23 C 9.169385 7.597782 7.555066 7.514599 7.902862 24 C 8.298001 6.772618 6.532889 6.569566 6.831070 25 C 7.331715 5.582490 5.284257 5.209778 5.523473 26 C 3.187091 2.502825 1.520208 2.534756 3.001392 27 C 3.557530 3.558763 2.529382 3.631772 3.688132 28 C 4.185428 4.691577 3.804259 4.784195 4.697683 29 C 4.494120 5.048805 4.347020 5.135730 5.138168 30 C 4.200495 4.366724 3.844402 4.425718 4.666246 31 C 3.551858 3.092123 2.557076 3.118734 3.625090 32 H 3.131246 4.454038 5.157535 6.595832 7.552593 33 H 1.080664 2.847595 3.526541 4.801369 5.821351 34 H 4.364767 2.663510 1.921354 2.472137 3.048944 35 H 4.863017 2.745062 2.170144 1.093044 2.158205 36 H 8.081079 5.685931 5.840123 4.953268 5.697657 37 H 8.534775 6.468532 6.753642 6.299211 7.052482 38 H 9.998010 8.253975 8.482697 8.257835 8.857740 39 H 8.554734 7.242266 6.880395 7.045081 7.164535 40 H 6.798262 5.117252 4.578759 4.582201 4.735971 41 H 3.863793 3.802594 2.722958 3.875166 3.838184 42 H 5.318123 6.093952 5.431341 6.189489 6.109502 43 H 4.863859 5.049451 4.694524 5.099557 5.379639 44 H 2.727856 1.090508 2.193505 2.811131 4.225804 45 H 3.309892 1.091115 2.181703 2.753218 4.188194 46 H 5.988434 4.210902 2.772399 2.166508 1.092399 47 H 6.772873 4.711506 3.507575 2.172276 1.092945 48 H 5.768981 4.233587 2.815855 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726415 6.610152 5.692775 0.000000 20 C 3.590448 2.535614 1.466761 4.226117 0.000000 21 C 4.716927 3.032163 2.500745 3.716796 1.403202 22 C 5.971899 4.410161 3.771767 2.451249 2.424116 23 C 6.314501 5.205638 4.263852 1.428932 2.797185 24 C 5.532193 4.942876 3.760028 2.451194 2.424733 25 C 4.148587 3.760434 2.481918 3.717146 1.402993 26 C 3.850544 6.217395 5.715597 10.202032 6.705087 27 C 4.868776 7.214293 6.515894 10.419008 7.308430 28 C 6.129093 8.515551 7.875196 11.751059 8.693013 29 C 6.577133 8.977060 8.523960 12.809242 9.494924 30 C 5.864791 8.201906 7.933822 12.641619 9.044843 31 C 4.514012 6.830175 6.574582 11.406406 7.713087 32 H 6.758728 7.926901 7.031332 8.800997 7.105753 33 H 5.676861 7.564037 7.156354 11.193160 8.008735 34 H 2.412582 4.131548 3.108342 7.020822 3.706415 35 H 2.121051 4.272452 4.332267 9.781109 5.694181 36 H 3.491443 1.081058 2.215521 6.611642 2.942262 37 H 4.824473 2.746888 2.727972 4.584403 2.163214 38 H 6.862374 5.077630 4.648240 2.673125 3.409001 39 H 6.175219 5.882379 4.631249 2.673439 3.409764 40 H 3.766967 4.026875 2.681386 4.593311 2.152999 41 H 4.889195 7.110244 6.236239 9.646786 6.839687 42 H 7.644925 10.048578 9.603925 13.824362 10.567539 43 H 6.510091 8.765729 8.639056 13.542076 9.826072 44 H 3.359270 5.080050 4.953175 9.799762 6.063408 45 H 2.559117 3.872547 3.486208 8.044690 4.415625 46 H 2.756284 4.797756 4.168793 8.517906 5.050193 47 H 2.702931 4.532667 4.420978 9.432970 5.596823 48 H 3.435156 5.726840 5.396880 10.189249 6.502775 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411227 1.403059 0.000000 24 C 2.793546 2.431379 1.402168 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967965 8.999632 8.949173 7.849396 6.649540 27 C 8.626938 9.520537 9.268554 8.057364 6.989117 28 C 10.013236 10.904839 10.627426 9.395448 8.354298 29 C 10.780176 11.772916 11.622210 10.444012 9.319469 30 C 10.267450 11.363553 11.376840 10.291317 9.073650 31 C 8.911887 10.034641 10.110747 9.076587 7.823980 32 H 7.865402 8.297445 8.021023 7.270894 6.783143 33 H 9.012740 9.970605 10.030406 9.139892 8.091205 34 H 5.029794 5.920518 5.767947 4.661185 3.470799 35 H 6.797953 8.064098 8.383657 7.524505 6.151332 36 H 2.940049 4.261539 5.278858 5.290424 4.290531 37 H 1.085433 2.135516 3.390984 3.878747 3.406597 38 H 2.149493 1.085107 2.159833 3.413321 3.878110 39 H 3.878756 3.413596 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144950 1.084695 41 H 8.174245 8.951513 8.567817 7.305567 6.341045 42 H 11.858742 12.839020 12.658810 11.460800 10.359813 43 H 11.003306 12.152288 12.248381 11.207908 9.956671 44 H 7.008964 8.164303 8.484991 7.726788 6.498047 45 H 5.334360 6.431895 6.740062 6.042514 4.861872 46 H 6.414699 7.393631 7.255642 6.089192 4.861869 47 H 6.811112 7.960432 8.092337 7.110062 5.798241 48 H 7.818071 8.910436 8.888894 7.764422 6.488264 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507269 5.412182 6.187490 6.972791 7.047327 33 H 3.029421 3.508816 3.876265 3.858918 3.416971 34 H 3.192587 3.612351 4.998960 5.878808 5.632095 35 H 2.761867 4.048083 5.009126 5.062324 4.101982 36 H 7.271814 8.289962 9.586955 10.019028 9.199574 37 H 8.272344 9.073364 10.446749 11.099611 10.461926 38 H 9.975245 10.539575 11.924866 12.764223 12.310565 39 H 8.075269 8.096839 9.378992 10.520037 10.510171 40 H 5.840314 6.067402 7.410426 8.422148 8.265153 41 H 2.147221 1.082981 2.149436 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383488 2.165421 1.084906 44 H 2.739430 3.977596 4.907965 4.960371 4.030945 45 H 3.453173 4.465096 5.683942 6.108618 5.413809 46 H 3.330035 3.685496 4.786085 5.491238 5.257726 47 H 4.009208 4.748962 5.679617 6.002469 5.433548 48 H 2.665094 3.207632 3.966949 4.283537 3.885937 31 32 33 34 35 31 C 0.000000 32 H 6.363701 0.000000 33 H 2.966035 4.162851 0.000000 34 H 4.428285 4.985634 4.936324 0.000000 35 H 2.822194 7.099958 4.713776 3.478327 0.000000 36 H 7.829353 8.732002 8.488215 5.171439 5.219359 37 H 9.082472 8.325752 9.186816 5.558668 6.815434 38 H 10.966862 9.046329 10.806797 6.942774 8.936760 39 H 9.374302 7.324034 9.421204 4.961549 8.060675 40 H 7.073791 6.435865 7.515872 2.703072 5.604251 41 H 3.371248 5.057576 4.094097 3.176232 4.531429 42 H 3.392061 7.729882 4.620967 6.934223 6.071510 43 H 2.137773 7.851770 3.940320 6.552803 4.572821 44 H 2.797358 5.163323 2.684240 3.641850 2.564907 45 H 4.096418 4.613601 3.793021 2.552821 3.055641 46 H 4.260105 7.310224 6.158677 2.615574 3.063796 47 H 4.433335 8.529888 6.745872 3.862380 2.517328 48 H 3.079622 7.764988 5.621544 3.717260 2.482363 36 37 38 39 40 36 H 0.000000 37 H 2.324863 0.000000 38 H 4.726969 2.462526 0.000000 39 H 6.304200 4.963924 4.307899 0.000000 40 H 4.757349 4.302272 4.962782 2.477742 0.000000 41 H 8.185449 8.731979 9.991565 7.243227 5.377466 42 H 11.087162 12.184134 13.834810 11.494592 9.442866 43 H 9.714936 11.114580 13.068596 11.478535 9.188254 44 H 5.965959 7.011546 8.965255 8.253425 6.074712 45 H 4.771305 5.428284 7.243940 6.627406 4.575247 46 H 5.813993 6.860856 8.424728 6.308644 3.967732 47 H 5.432692 7.011854 8.900481 7.515344 5.116989 48 H 6.732079 8.111636 9.907427 8.018037 5.634600 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523287 0.000000 44 H 4.465625 5.956986 4.509842 0.000000 45 H 4.539655 7.164245 6.067673 1.773165 0.000000 46 H 3.523847 6.455151 6.092755 4.758790 4.400553 47 H 4.916985 6.925715 6.014406 4.911372 4.844927 48 H 3.563094 5.188420 4.586177 4.420196 4.745673 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327058 0.0737500 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8659197441 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8115132728 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= 0.000030 0.000005 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2784. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3119 1652. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2024. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2199 1152. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000268 -0.000002990 -0.000001874 2 9 -0.000000389 -0.000001611 -0.000001009 3 9 0.000002214 0.000002603 0.000001218 4 8 0.000000731 0.000000840 0.000000224 5 7 -0.000001929 0.000000940 0.000000615 6 7 -0.000002268 0.000001521 0.000001334 7 7 -0.000002769 0.000002244 0.000001810 8 7 0.000000248 -0.000000929 -0.000000653 9 7 0.000000047 0.000002017 0.000001157 10 6 -0.000002683 0.000002130 0.000002116 11 6 -0.000002631 0.000000888 0.000001259 12 6 -0.000001525 -0.000000479 -0.000000061 13 6 0.000000080 0.000000106 -0.000000294 14 6 0.000000726 -0.000001475 -0.000000944 15 6 0.000002383 -0.000000963 -0.000001036 16 6 0.000000518 -0.000001688 -0.000000985 17 6 -0.000000380 -0.000002510 -0.000001583 18 6 0.000000232 -0.000001381 -0.000000948 19 6 0.000000249 0.000001330 0.000001022 20 6 0.000000054 -0.000000704 -0.000000454 21 6 -0.000000708 -0.000001006 -0.000000727 22 6 -0.000000615 -0.000000442 -0.000000159 23 6 0.000000015 0.000000728 0.000000377 24 6 0.000000781 0.000001146 0.000000575 25 6 0.000000626 0.000000457 0.000000168 26 6 0.000000502 0.000000099 0.000000100 27 6 0.000001194 0.000001252 0.000000621 28 6 0.000001320 0.000001571 0.000000923 29 6 0.000001183 0.000000881 0.000000258 30 6 0.000000465 -0.000000234 -0.000000172 31 6 0.000000003 -0.000000521 -0.000000266 32 1 -0.000002946 0.000003086 0.000002472 33 1 -0.000002249 0.000000692 0.000000865 34 1 0.000000566 0.000000284 0.000000307 35 1 0.000000315 -0.000002002 -0.000001334 36 1 -0.000000730 -0.000003159 -0.000001838 37 1 -0.000001326 -0.000001913 -0.000000945 38 1 -0.000001241 -0.000000699 -0.000000197 39 1 0.000001375 0.000001947 0.000000991 40 1 0.000001342 0.000000738 0.000000213 41 1 0.000001448 0.000001840 0.000000895 42 1 0.000001347 0.000001143 0.000000485 43 1 0.000000150 -0.000000816 -0.000000566 44 1 -0.000001837 -0.000000977 -0.000000295 45 1 -0.000001607 -0.000000610 -0.000000087 46 1 0.000002688 -0.000000437 -0.000000766 47 1 0.000002697 -0.000001969 -0.000001726 48 1 0.000002602 -0.000000967 -0.000001086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003159 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 0.000000263 RMS 0.000000056 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= -4.09D-12 DEPred=-1.39D-11 R= 2.94D-01 Trust test= 2.94D-01 RLast= 6.30D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00226 0.00317 0.00343 0.00437 0.00773 Eigenvalues --- 0.00872 0.01024 0.01343 0.01553 0.01650 Eigenvalues --- 0.01806 0.01886 0.02049 0.02064 0.02125 Eigenvalues --- 0.02136 0.02148 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02203 0.02208 0.02217 0.02225 Eigenvalues --- 0.02231 0.02241 0.02245 0.02284 0.02344 Eigenvalues --- 0.02473 0.02488 0.02536 0.03180 0.04644 Eigenvalues --- 0.04747 0.04902 0.05188 0.05481 0.05551 Eigenvalues --- 0.05634 0.05961 0.06043 0.06733 0.07053 Eigenvalues --- 0.07298 0.08466 0.08503 0.09444 0.12516 Eigenvalues --- 0.14954 0.15520 0.15781 0.15907 0.15994 Eigenvalues --- 0.15999 0.16001 0.16002 0.16008 0.16011 Eigenvalues --- 0.16037 0.16063 0.16151 0.16757 0.18381 Eigenvalues --- 0.19184 0.20371 0.20856 0.22023 0.22063 Eigenvalues --- 0.22538 0.22923 0.23322 0.23594 0.23919 Eigenvalues --- 0.24141 0.24726 0.24933 0.24977 0.25004 Eigenvalues --- 0.25162 0.25318 0.25559 0.25834 0.26712 Eigenvalues --- 0.27342 0.28662 0.29522 0.30092 0.30499 Eigenvalues --- 0.32142 0.33355 0.34438 0.34462 0.34580 Eigenvalues --- 0.34684 0.34750 0.34863 0.34963 0.35294 Eigenvalues --- 0.35362 0.35388 0.35424 0.35435 0.35448 Eigenvalues --- 0.35651 0.35899 0.35927 0.36511 0.36849 Eigenvalues --- 0.41059 0.41142 0.41739 0.42215 0.42299 Eigenvalues --- 0.43023 0.43793 0.45367 0.46234 0.46481 Eigenvalues --- 0.46770 0.47048 0.47223 0.47318 0.47384 Eigenvalues --- 0.47854 0.48238 0.49605 0.50897 0.52335 Eigenvalues --- 0.52683 0.54115 0.54492 0.56386 0.59597 Eigenvalues --- 0.64226 0.67357 1.26430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-3.66035443D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25501761D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002192 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 0.00000 0.00000 0.00000 0.00000 3.27922 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56181 -0.00000 0.00000 0.00000 0.00000 2.56181 R4 2.54428 0.00000 0.00000 -0.00000 -0.00000 2.54428 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.84976 0.00000 0.00000 -0.00000 -0.00000 1.84976 R7 2.54952 0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54119 -0.00000 0.00000 -0.00000 -0.00000 2.54119 R9 2.72580 0.00000 0.00000 -0.00000 -0.00000 2.72580 R10 2.49746 -0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49830 0.00000 0.00000 0.00000 0.00000 2.49830 R13 2.46475 -0.00000 0.00000 -0.00000 -0.00000 2.46475 R14 2.60059 -0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19841 -0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 -0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06076 0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 -0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70029 0.00000 0.00000 -0.00000 -0.00000 2.70029 R33 2.65167 -0.00000 0.00000 0.00000 0.00000 2.65167 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65140 -0.00000 0.00000 0.00000 0.00000 2.65140 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64971 -0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 -0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 -0.00000 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 1.56443 -0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85047 0.00000 0.00000 -0.00000 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-0.00000 0.03241 D103 0.00100 -0.00000 0.00000 0.00000 0.00000 0.00100 D104 3.13693 0.00000 0.00000 0.00000 0.00000 3.13693 D105 -0.02773 0.00000 0.00000 0.00000 0.00000 -0.02773 D106 3.10241 0.00000 0.00000 0.00000 0.00000 3.10241 D107 -3.13141 0.00000 0.00000 -0.00000 -0.00000 -3.13141 D108 -0.00128 -0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.13922 0.00000 0.00000 0.00000 0.00000 3.13922 D110 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D111 0.00334 -0.00000 0.00000 -0.00000 -0.00000 0.00334 D112 -3.13584 -0.00000 0.00000 -0.00000 -0.00000 -3.13584 D113 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D114 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D115 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 D116 3.14016 0.00000 0.00000 0.00000 0.00000 3.14016 D117 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D120 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D121 3.13079 -0.00000 0.00000 0.00000 0.00000 3.13079 D122 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.060061D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995443 7.984293 6.706313 2 9 0 -2.014300 10.796744 2.824214 3 9 0 2.463726 9.476345 0.054270 4 8 0 1.049215 8.394196 4.507366 5 7 0 1.083041 11.160036 5.095509 6 7 0 2.108702 10.875573 5.924544 7 7 0 2.700867 12.490044 4.453921 8 7 0 -0.529429 7.361503 6.476606 9 7 0 3.814984 4.264232 11.912598 10 6 0 3.051109 11.699987 5.501657 11 6 0 1.454073 12.114996 4.224470 12 6 0 -0.144464 10.404111 5.144608 13 6 0 -0.084089 9.167664 4.204842 14 6 0 -1.387653 8.322023 4.372606 15 6 0 -1.376629 7.099759 3.447388 16 6 0 -1.519681 7.874241 5.800092 17 6 0 -2.201418 7.296712 8.061958 18 6 0 -0.888169 7.035720 7.764635 19 6 0 3.016085 4.736455 11.211064 20 6 0 0.111762 6.450624 8.664184 21 6 0 -0.089868 6.417284 10.052424 22 6 0 0.857257 5.852830 10.892012 23 6 0 2.034527 5.316021 10.349382 24 6 0 2.251861 5.351053 8.964603 25 6 0 1.295156 5.914815 8.134206 26 6 0 0.062857 9.644522 2.768860 27 6 0 1.203645 9.323505 2.033385 28 6 0 1.350563 9.800486 0.738765 29 6 0 0.394172 10.599681 0.128425 30 6 0 -0.749347 10.926288 0.851620 31 6 0 -0.894016 10.448225 2.145031 32 1 0 4.024372 11.736129 5.972247 33 1 0 0.792790 12.501743 3.462259 34 1 0 0.850016 7.941968 5.352326 35 1 0 -2.242498 8.956749 4.125407 36 1 0 -2.739552 7.104401 8.979625 37 1 0 -0.985697 6.851832 10.484655 38 1 0 0.697468 5.832378 11.965094 39 1 0 3.163835 4.934677 8.549080 40 1 0 1.454576 5.937079 7.061522 41 1 0 1.972602 8.706124 2.481037 42 1 0 0.543380 10.955651 -0.885231 43 1 0 -1.529824 11.547842 0.425536 44 1 0 -0.974922 11.057094 4.874125 45 1 0 -0.276419 10.078954 6.177755 46 1 0 -0.498373 6.482907 3.651088 47 1 0 -2.273732 6.494764 3.601392 48 1 0 -1.346478 7.412754 2.400486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893180 0.000000 3 F 8.733752 5.428514 0.000000 4 O 4.621974 4.241504 4.796035 0.000000 5 N 5.414247 3.858016 5.491375 2.827884 0.000000 6 N 5.918020 5.159206 6.045163 3.047645 1.349147 7 N 7.604144 5.268398 5.338122 4.416648 2.190415 8 N 2.553793 5.229311 7.394454 2.726991 4.351591 9 N 9.344848 12.619548 13.023516 8.918719 10.074141 10 C 7.198498 5.800251 5.913005 3.990544 2.080815 11 C 6.558997 3.965869 5.037107 3.753437 1.344739 12 C 4.052472 3.005773 5.794389 2.422953 1.442429 13 C 4.016678 2.878498 4.879949 1.405044 2.474880 14 C 2.853986 2.985707 5.900306 2.441658 3.831610 15 C 3.744803 3.802981 5.648871 2.946836 5.025150 16 C 1.735287 4.200181 7.172778 2.922451 4.250535 17 C 1.714940 6.302316 9.520369 4.940264 5.874756 18 C 2.541740 6.310406 8.754518 4.026005 5.293381 19 C 8.184113 11.505265 12.134484 7.885887 9.077393 20 C 3.979965 7.583808 9.424295 4.683527 5.988104 21 C 4.700463 8.667763 10.762982 5.996112 6.959915 22 C 6.075073 9.888250 11.539812 6.874525 7.862370 23 C 6.759603 10.151821 11.112239 6.676463 7.915871 24 C 6.290313 9.249868 9.821251 5.529380 7.076745 25 C 4.973014 7.936104 8.907044 4.400204 6.065560 26 C 5.254816 2.375976 3.627872 2.357673 2.958185 27 C 6.423557 3.626433 2.351183 2.647272 3.572673 28 C 7.602497 4.082149 1.346378 4.033710 4.571779 29 C 7.848462 3.620339 2.355936 4.946551 5.045836 30 C 6.926594 2.346916 3.614131 4.796956 4.628485 31 C 5.593947 1.355652 4.073115 3.684536 3.622258 32 H 7.993306 6.874454 6.524162 4.708074 3.122816 33 H 6.729186 3.345725 4.853808 4.246168 2.133525 34 H 4.077086 4.769214 5.746979 0.978850 3.236699 35 H 2.858964 2.265117 6.244412 3.361209 4.105457 36 H 2.451049 7.214463 10.600103 6.001619 6.793140 37 H 4.426897 8.677713 11.295110 6.499826 7.202999 38 H 6.776659 10.749618 12.580378 7.893310 8.701943 39 H 7.115663 9.692832 9.658089 5.724975 7.417004 40 H 4.911205 7.321490 7.914946 3.567276 5.593078 41 H 6.561667 4.514848 2.592999 2.248545 3.694383 42 H 8.887282 4.508544 2.599758 5.991413 6.008516 43 H 7.368519 2.559790 4.514131 5.766997 5.365268 44 H 4.108713 2.313055 6.128138 3.364916 2.072395 45 H 3.472761 3.844696 6.735622 2.717703 2.046492 46 H 4.221839 4.646606 5.538213 2.604086 5.144197 47 H 3.518536 4.379309 6.626871 3.933269 5.938440 48 H 4.646062 3.475187 4.927555 3.337891 5.216113 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428679 6.389680 0.000000 9 N 9.081741 11.159619 7.616890 0.000000 10 C 1.321598 1.358164 5.709048 9.847544 0.000000 11 C 2.203397 1.322046 5.621574 11.239026 2.086615 12 C 2.430500 3.595006 3.343633 9.958967 3.466765 13 C 3.268434 4.342377 2.936232 9.932568 4.233657 14 C 4.599307 5.839093 2.466974 10.019210 5.691046 15 C 5.704437 6.833320 3.156330 10.327286 6.707233 16 C 4.710483 6.397722 1.304290 8.879952 5.968041 17 C 5.996158 8.001313 2.305012 7.760184 7.316625 18 C 5.206884 7.320632 1.376171 6.856121 6.511095 19 C 8.152264 10.289629 6.471216 1.163350 9.004961 20 C 5.574368 7.804126 2.454857 5.389467 6.796849 21 C 6.461381 8.718363 3.724411 4.831537 7.647363 22 C 7.174246 9.428707 4.867731 3.509043 8.249737 23 C 7.105865 9.309515 5.075063 2.592283 8.080155 24 C 6.307360 8.456539 4.238822 3.509303 7.275971 25 C 5.491229 7.665126 2.858261 4.832204 6.594081 26 C 3.957185 4.230311 4.394356 11.253174 4.541230 27 C 4.285926 4.257657 5.157055 11.402377 4.592352 28 C 5.350036 4.781154 6.511977 12.711335 5.402323 29 C 6.050679 5.253973 7.185975 13.809656 6.094391 30 C 5.822849 5.227417 6.663072 13.695304 6.055156 31 C 4.845994 4.735313 5.331352 12.482860 5.328964 32 H 2.100625 2.150667 6.334733 9.547819 1.081667 33 H 3.230928 2.150416 6.103820 12.181891 3.146738 34 H 3.243110 4.991771 1.871849 8.084179 4.357730 35 H 5.084458 6.085142 3.317763 10.924887 6.118961 36 H 6.860090 8.892992 3.349007 7.722100 8.169910 37 H 6.823519 9.041567 4.066005 5.637484 8.039321 38 H 7.994601 10.235030 5.828121 3.490093 9.041265 39 H 6.579950 8.606290 4.881068 3.490952 7.420843 40 H 5.109728 7.161995 2.511451 5.648263 6.180065 41 H 4.072195 4.329053 4.902320 10.586743 4.387543 42 H 6.987824 5.959502 8.262292 14.807529 6.901817 43 H 6.627963 5.917295 7.425744 14.614052 6.839232 44 H 3.262677 3.967536 4.052629 10.891568 4.125049 45 H 2.527355 4.201094 2.745517 9.134495 3.762619 46 H 5.591150 6.853129 2.959130 9.580194 6.575815 47 H 6.617722 7.836889 3.472849 10.541531 7.685003 48 H 6.028961 6.810028 4.157518 11.270943 6.880145 11 12 13 14 15 11 C 0.000000 12 C 2.515770 0.000000 13 C 3.324619 1.554222 0.000000 14 C 4.741729 2.544916 1.562860 0.000000 15 C 5.811138 3.913761 2.553552 1.532997 0.000000 16 C 5.413853 2.953155 2.505731 1.501884 2.481028 17 C 7.162735 4.732644 4.781305 3.914689 4.691835 18 C 6.619509 4.331709 4.226565 3.661955 4.345263 19 C 10.280819 8.883315 8.850640 8.888965 9.227990 20 C 7.321063 5.299352 5.225552 4.916098 5.463665 21 C 8.295343 6.323325 6.462108 6.129650 6.763729 22 C 9.166626 7.399342 7.522798 7.323878 7.871944 23 C 9.169380 7.597785 7.555068 7.514600 7.902862 24 C 8.297967 6.772602 6.532879 6.569563 6.831074 25 C 7.331680 5.582472 5.284245 5.209775 5.523477 26 C 3.187087 2.502826 1.520208 2.534755 3.001389 27 C 3.557526 3.558766 2.529382 3.631769 3.688125 28 C 4.185428 4.691580 3.804259 4.784191 4.697675 29 C 4.494124 5.048808 4.347020 5.135728 5.138162 30 C 4.200500 4.366726 3.844402 4.425718 4.666243 31 C 3.551860 3.092124 2.557076 3.118734 3.625089 32 H 3.131246 4.454038 5.157537 6.595831 7.552593 33 H 1.080664 2.847596 3.526533 4.801367 5.821343 34 H 4.364757 2.663510 1.921354 2.472136 3.048943 35 H 4.863020 2.745063 2.170143 1.093044 2.158205 36 H 8.081092 5.685942 5.840128 4.953267 5.697651 37 H 8.534828 6.468575 6.753667 6.299219 7.052476 38 H 9.998050 8.254007 8.482716 8.257841 8.857734 39 H 8.554678 7.242235 6.880376 7.045075 7.164541 40 H 6.798200 5.117213 4.578732 4.582193 4.735981 41 H 3.863786 3.802596 2.722958 3.875162 3.838176 42 H 5.318128 6.093955 5.431341 6.189486 6.109495 43 H 4.863867 5.049453 4.694524 5.099557 5.379637 44 H 2.727861 1.090508 2.193506 2.811135 4.225807 45 H 3.309893 1.091115 2.181702 2.753217 4.188193 46 H 5.988425 4.210902 2.772398 2.166508 1.092399 47 H 6.772869 4.711506 3.507575 2.172276 1.092945 48 H 5.768976 4.233587 2.815854 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726415 6.610153 5.692775 0.000000 20 C 3.590448 2.535614 1.466761 4.226117 0.000000 21 C 4.716929 3.032160 2.500745 3.716796 1.403202 22 C 5.971900 4.410158 3.771767 2.451249 2.424116 23 C 6.314502 5.205639 4.263852 1.428932 2.797185 24 C 5.532191 4.942879 3.760028 2.451194 2.424733 25 C 4.148584 3.760437 2.481918 3.717147 1.402993 26 C 3.850544 6.217398 5.715599 10.202033 6.705089 27 C 4.868773 7.214293 6.515894 10.419010 7.308430 28 C 6.129091 8.515551 7.875196 11.751060 8.693013 29 C 6.577132 8.977061 8.523961 12.809243 9.494925 30 C 5.864792 8.201908 7.933824 12.641621 9.044846 31 C 4.514013 6.830179 6.574585 11.406408 7.713089 32 H 6.758724 7.926902 7.031327 8.800982 7.105745 33 H 5.676862 7.564050 7.156359 11.193155 8.008737 34 H 2.412581 4.131551 3.108345 7.020825 3.706418 35 H 2.121051 4.272452 4.332268 9.781110 5.694181 36 H 3.491442 1.081058 2.215522 6.611645 2.942264 37 H 4.824478 2.746881 2.727972 4.584403 2.163214 38 H 6.862376 5.077626 4.648240 2.673125 3.409001 39 H 6.175216 5.882383 4.631249 2.673440 3.409764 40 H 3.766963 4.026881 2.681387 4.593311 2.152999 41 H 4.889192 7.110243 6.236238 9.646787 6.839687 42 H 7.644924 10.048579 9.603925 13.824363 10.567540 43 H 6.510092 8.765733 8.639059 13.542078 9.826075 44 H 3.359275 5.080063 4.953183 9.799765 6.063414 45 H 2.559118 3.872558 3.486215 8.044692 4.415630 46 H 2.756284 4.797751 4.168790 8.517907 5.050192 47 H 2.702930 4.532659 4.420974 9.432969 5.596819 48 H 3.435155 5.726836 5.396879 10.189250 6.502774 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967980 8.999645 8.949175 7.849386 6.649528 27 C 8.626951 9.520549 9.268555 8.057352 6.989104 28 C 10.013249 10.904851 10.627427 9.395436 8.354284 29 C 10.780190 11.772928 11.622211 10.444000 9.319457 30 C 10.267464 11.363566 11.376842 10.291307 9.073639 31 C 8.911902 10.034654 10.110749 9.076578 7.823969 32 H 7.865426 8.297464 8.021009 7.270846 6.783096 33 H 9.012769 9.970628 10.030403 9.139861 8.091174 34 H 5.029808 5.920530 5.767949 4.661176 3.470787 35 H 6.797958 8.064102 8.383658 7.524502 6.151328 36 H 2.940043 4.261536 5.278861 5.290431 4.290538 37 H 1.085433 2.135515 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144949 1.084694 41 H 8.174257 8.951524 8.567817 7.305554 6.341030 42 H 11.858756 12.839033 12.658811 11.460789 10.359800 43 H 11.003321 12.152301 12.248384 11.207899 9.956661 44 H 7.008989 8.164325 8.484995 7.726774 6.498032 45 H 5.334387 6.431918 6.740065 6.042497 4.861852 46 H 6.414693 7.393626 7.255643 6.089197 4.861875 47 H 6.811099 7.960421 8.092336 7.110070 5.798250 48 H 7.818068 8.910434 8.888894 7.764425 6.488266 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382779 2.726772 2.397722 1.386502 32 H 5.507279 5.412199 6.187512 6.972813 7.047344 33 H 3.029409 3.508800 3.876251 3.858910 3.416969 34 H 3.192586 3.612349 4.998958 5.878807 5.632094 35 H 2.761867 4.048081 5.009124 5.062323 4.101982 36 H 7.271817 8.289963 9.586955 10.019029 9.199576 37 H 8.272368 9.073387 10.446772 11.099635 10.461951 38 H 9.975264 10.539594 11.924885 12.764243 12.310585 39 H 8.075249 8.096816 9.378969 10.520015 10.510151 40 H 5.840288 6.067373 7.410398 8.422122 8.265130 41 H 2.147221 1.082981 2.149436 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383489 2.165421 1.084906 44 H 2.739432 3.977598 4.907968 4.960374 4.030948 45 H 3.453173 4.465097 5.683945 6.108620 5.413810 46 H 3.330032 3.685488 4.786076 5.491231 5.257722 47 H 4.009206 4.748955 5.679608 6.002462 5.433544 48 H 2.665091 3.207625 3.966940 4.283530 3.885933 31 32 33 34 35 31 C 0.000000 32 H 6.363711 0.000000 33 H 2.966031 4.162851 0.000000 34 H 4.428285 4.985629 4.936312 0.000000 35 H 2.822195 7.099960 4.713779 3.478326 0.000000 36 H 7.829357 8.732005 8.488232 5.171443 5.219358 37 H 9.082498 8.325802 9.186869 5.558691 6.815443 38 H 10.966882 9.046369 10.806837 6.942791 8.936766 39 H 9.374283 7.323957 9.421151 4.961531 8.060668 40 H 7.073768 6.435787 7.515815 2.703040 5.604243 41 H 3.371248 5.057593 4.094078 3.176229 4.531427 42 H 3.392061 7.729907 4.620960 6.934222 6.071508 43 H 2.137773 7.851786 3.940323 6.552802 4.572822 44 H 2.797360 5.163323 2.684247 3.641851 2.564912 45 H 4.096418 4.613596 3.793024 2.552822 3.055640 46 H 4.260104 7.310222 6.158664 2.615573 3.063796 47 H 4.433334 8.529887 6.745866 3.862379 2.517328 48 H 3.079620 7.764991 5.621534 3.717259 2.482363 36 37 38 39 40 36 H 0.000000 37 H 2.324847 0.000000 38 H 4.726962 2.462525 0.000000 39 H 6.304208 4.963924 4.307899 0.000000 40 H 4.757360 4.302272 4.962781 2.477741 0.000000 41 H 8.185448 8.732000 9.991583 7.243203 5.377435 42 H 11.087162 12.184158 13.834831 11.494570 9.442840 43 H 9.714939 11.114605 13.068617 11.478516 9.188232 44 H 5.965973 7.011589 8.965287 8.253398 6.074678 45 H 4.771317 5.428331 7.243974 6.627376 4.575207 46 H 5.813987 6.860847 8.424721 6.308653 3.967745 47 H 5.432682 7.011835 8.900466 7.515358 5.117010 48 H 6.732073 8.111633 9.907423 8.018041 5.634605 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523287 0.000000 44 H 4.465627 5.956989 4.509844 0.000000 45 H 4.539657 7.164247 6.067674 1.773165 0.000000 46 H 3.523837 6.455144 6.092753 4.758792 4.400552 47 H 4.916977 6.925708 6.014404 4.911376 4.844927 48 H 3.563086 5.188412 4.586174 4.420199 4.745673 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327058 0.0737501 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8657595939 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8113531381 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= -0.000027 -0.000005 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 738. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 1355 713. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 738. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2413 609. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000083 -0.000003035 -0.000001847 2 9 -0.000000358 -0.000001644 -0.000000956 3 9 0.000002231 0.000002621 0.000001213 4 8 0.000000740 0.000000777 0.000000283 5 7 -0.000002136 0.000000935 0.000000771 6 7 -0.000002033 0.000001394 0.000001307 7 7 -0.000002706 0.000002182 0.000001940 8 7 0.000000282 -0.000000758 -0.000000749 9 7 0.000000077 0.000002006 0.000001175 10 6 -0.000002785 0.000002297 0.000001976 11 6 -0.000002375 0.000000986 0.000001220 12 6 -0.000001585 -0.000000675 -0.000000079 13 6 0.000000177 0.000000079 -0.000000277 14 6 0.000000759 -0.000001372 -0.000000844 15 6 0.000002319 -0.000001000 -0.000000993 16 6 0.000000292 -0.000001761 -0.000001232 17 6 -0.000000537 -0.000002443 -0.000001645 18 6 0.000000017 -0.000001493 -0.000000781 19 6 0.000000042 0.000001445 0.000000828 20 6 0.000000062 -0.000000664 -0.000000313 21 6 -0.000000726 -0.000001061 -0.000000589 22 6 -0.000000325 -0.000000501 -0.000000229 23 6 -0.000000054 0.000000750 0.000000508 24 6 0.000000748 0.000001065 0.000000719 25 6 0.000000889 0.000000361 0.000000131 26 6 0.000000419 0.000000172 0.000000070 27 6 0.000001337 0.000001256 0.000000453 28 6 0.000001223 0.000001588 0.000000982 29 6 0.000001201 0.000000885 0.000000248 30 6 0.000000572 -0.000000250 -0.000000272 31 6 -0.000000104 -0.000000487 -0.000000225 32 1 -0.000003012 0.000003092 0.000002450 33 1 -0.000002311 0.000000727 0.000000825 34 1 0.000000569 0.000000324 0.000000385 35 1 0.000000329 -0.000001936 -0.000001345 36 1 -0.000000612 -0.000003146 -0.000001863 37 1 -0.000001296 -0.000001848 -0.000000962 38 1 -0.000001233 -0.000000651 -0.000000245 39 1 0.000001336 0.000001917 0.000000986 40 1 0.000001298 0.000000686 0.000000174 41 1 0.000001433 0.000001854 0.000000903 42 1 0.000001342 0.000001144 0.000000516 43 1 0.000000132 -0.000000816 -0.000000551 44 1 -0.000001880 -0.000000982 -0.000000394 45 1 -0.000001672 -0.000000600 -0.000000047 46 1 0.000002691 -0.000000451 -0.000000781 47 1 0.000002706 -0.000001988 -0.000001750 48 1 0.000002599 -0.000000979 -0.000001098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003146 RMS 0.000001348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000314 RMS 0.000000066 Search for a local minimum. Step number 21 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 21 DE= -2.82D-11 DEPred=-1.06D-11 R= 2.66D+00 Trust test= 2.66D+00 RLast= 6.83D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 ITU= 0 Eigenvalues --- 0.00225 0.00315 0.00356 0.00511 0.00691 Eigenvalues --- 0.00886 0.01003 0.01425 0.01532 0.01649 Eigenvalues --- 0.01806 0.01889 0.02048 0.02064 0.02125 Eigenvalues --- 0.02134 0.02149 0.02169 0.02180 0.02183 Eigenvalues --- 0.02195 0.02202 0.02212 0.02217 0.02227 Eigenvalues --- 0.02231 0.02241 0.02246 0.02281 0.02338 Eigenvalues --- 0.02479 0.02489 0.02559 0.03175 0.04649 Eigenvalues --- 0.04736 0.04915 0.05187 0.05456 0.05545 Eigenvalues --- 0.05635 0.05984 0.06073 0.06714 0.07068 Eigenvalues --- 0.07211 0.08441 0.08502 0.09417 0.12492 Eigenvalues --- 0.14711 0.15585 0.15807 0.15904 0.15995 Eigenvalues --- 0.16000 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16027 0.16066 0.16162 0.16728 0.18366 Eigenvalues --- 0.19149 0.20554 0.20870 0.22030 0.22183 Eigenvalues --- 0.22591 0.22940 0.23325 0.23559 0.23911 Eigenvalues --- 0.24166 0.24719 0.24944 0.24969 0.25014 Eigenvalues --- 0.25167 0.25312 0.25598 0.25830 0.26792 Eigenvalues --- 0.27183 0.28666 0.29519 0.30079 0.30437 Eigenvalues --- 0.31960 0.33379 0.34432 0.34474 0.34581 Eigenvalues --- 0.34668 0.34742 0.34846 0.34956 0.35294 Eigenvalues --- 0.35361 0.35389 0.35421 0.35439 0.35449 Eigenvalues --- 0.35653 0.35900 0.35932 0.36505 0.36855 Eigenvalues --- 0.40837 0.41175 0.41875 0.42144 0.42318 Eigenvalues --- 0.42934 0.43726 0.45366 0.46245 0.46483 Eigenvalues --- 0.46775 0.47025 0.47125 0.47288 0.47539 Eigenvalues --- 0.47848 0.48170 0.49480 0.50739 0.52352 Eigenvalues --- 0.52681 0.54087 0.54361 0.56269 0.59481 Eigenvalues --- 0.64111 0.67299 1.26417 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-6.26632267D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25493347D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002318 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 -0.00000 0.00000 -0.00000 -0.00000 3.27922 R2 3.24077 -0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R4 2.54428 0.00000 0.00000 0.00000 0.00000 2.54428 R5 2.65515 0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.84976 0.00000 0.00000 0.00000 0.00000 1.84976 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54119 -0.00000 0.00000 -0.00000 -0.00000 2.54119 R9 2.72580 0.00000 0.00000 0.00000 0.00000 2.72580 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49830 0.00000 0.00000 0.00000 0.00000 2.49830 R13 2.46475 -0.00000 0.00000 0.00000 0.00000 2.46475 R14 2.60059 0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06555 0.00000 0.00000 -0.00000 -0.00000 2.06555 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70029 -0.00000 0.00000 -0.00000 -0.00000 2.70029 R33 2.65167 -0.00000 0.00000 -0.00000 -0.00000 2.65167 R34 2.65127 0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65140 -0.00000 0.00000 -0.00000 -0.00000 2.65140 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64971 -0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 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 1.56443 0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85047 0.00000 0.00000 0.00000 0.00000 1.85047 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11243 0.00000 0.00000 0.00000 0.00000 2.11244 A5 2.25108 0.00000 0.00000 -0.00000 -0.00000 2.25108 A6 1.78642 0.00000 0.00000 -0.00000 -0.00000 1.78642 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96125 0.00000 0.00000 -0.00000 -0.00000 1.96125 A9 2.01067 0.00000 0.00000 0.00000 0.00000 2.01067 A10 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15103 -0.00000 0.00000 -0.00000 -0.00000 2.15103 A12 1.92756 0.00000 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 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90267 -0.00000 0.00000 -0.00000 -0.00000 1.90267 A17 1.86640 -0.00000 0.00000 0.00000 0.00000 1.86640 A18 1.93475 -0.00000 0.00000 -0.00000 -0.00000 1.93475 A19 1.91788 -0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89779 0.00000 0.00000 0.00000 0.00000 1.89779 A21 1.91674 0.00000 0.00000 0.00000 0.00000 1.91674 A22 1.93029 0.00000 0.00000 0.00000 0.00000 1.93029 A23 1.87349 -0.00000 0.00000 0.00000 0.00000 1.87349 A24 1.91044 -0.00000 0.00000 -0.00000 -0.00000 1.91044 A25 1.90219 -0.00000 0.00000 -0.00000 -0.00000 1.90219 A26 1.93023 0.00000 0.00000 0.00000 0.00000 1.93024 A27 1.93973 0.00000 0.00000 0.00000 0.00000 1.93973 A28 1.91418 -0.00000 0.00000 -0.00000 -0.00000 1.91418 A29 1.89003 -0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91405 0.00000 0.00000 0.00000 0.00000 1.91406 A31 1.90935 -0.00000 0.00000 0.00000 0.00000 1.90935 A32 1.89582 0.00000 0.00000 0.00000 0.00000 1.89582 A33 1.92139 0.00000 0.00000 0.00000 0.00000 1.92139 A34 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A35 1.92829 0.00000 0.00000 -0.00000 -0.00000 1.92829 A36 1.89764 -0.00000 0.00000 -0.00000 -0.00000 1.89764 A37 1.89452 -0.00000 0.00000 -0.00000 -0.00000 1.89452 A38 1.89240 -0.00000 0.00000 -0.00000 -0.00000 1.89240 A39 1.98203 -0.00000 0.00000 -0.00000 -0.00000 1.98203 A40 2.15581 0.00000 0.00000 0.00000 0.00000 2.15582 A41 2.14534 -0.00000 0.00000 -0.00000 -0.00000 2.14534 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10815 0.00000 0.00000 0.00000 0.00000 2.10815 A44 2.24822 -0.00000 0.00000 -0.00000 -0.00000 2.24822 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08372 0.00000 0.00000 0.00000 0.00000 2.08372 A47 2.20894 0.00000 0.00000 -0.00000 -0.00000 2.20894 A48 2.11562 0.00000 0.00000 -0.00000 -0.00000 2.11562 A49 2.08943 0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07813 -0.00000 0.00000 0.00000 0.00000 2.07813 A51 2.10696 -0.00000 0.00000 -0.00000 -0.00000 2.10696 A52 2.09791 0.00000 0.00000 -0.00000 -0.00000 2.09791 A53 2.07814 0.00000 0.00000 0.00000 0.00000 2.07814 A54 2.08860 0.00000 0.00000 -0.00000 -0.00000 2.08860 A55 2.10152 -0.00000 0.00000 -0.00000 -0.00000 2.10152 A56 2.09302 -0.00000 0.00000 0.00000 0.00000 2.09302 A57 2.09247 -0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09348 -0.00000 0.00000 -0.00000 -0.00000 2.09348 A59 2.09722 0.00000 0.00000 0.00000 0.00000 2.09722 A60 2.08824 0.00000 0.00000 -0.00000 -0.00000 2.08824 A61 2.09302 -0.00000 0.00000 -0.00000 -0.00000 2.09302 A62 2.10192 -0.00000 0.00000 0.00000 0.00000 2.10192 A63 2.10717 -0.00000 0.00000 -0.00000 -0.00000 2.10717 A64 2.08254 -0.00000 0.00000 -0.00000 -0.00000 2.08254 A65 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A66 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A67 2.13671 -0.00000 0.00000 -0.00000 -0.00000 2.13671 A68 2.04572 0.00000 0.00000 -0.00000 -0.00000 2.04572 A69 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A70 2.08747 0.00000 0.00000 -0.00000 -0.00000 2.08747 A71 2.10189 0.00000 0.00000 0.00000 0.00000 2.10189 A72 2.07048 -0.00000 0.00000 0.00000 0.00000 2.07048 A73 2.07697 -0.00000 0.00000 -0.00000 -0.00000 2.07697 A74 2.13573 0.00000 0.00000 0.00000 0.00000 2.13573 A75 2.06327 -0.00000 0.00000 -0.00000 -0.00000 2.06327 A76 2.10042 0.00000 0.00000 0.00000 0.00000 2.10042 A77 2.11950 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3.13079 -0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.388681D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995439 7.984302 6.706313 2 9 0 -2.014303 10.796733 2.824212 3 9 0 2.463740 9.476366 0.054278 4 8 0 1.049217 8.394194 4.507367 5 7 0 1.083032 11.160036 5.095511 6 7 0 2.108696 10.875574 5.924541 7 7 0 2.700848 12.490060 4.453930 8 7 0 -0.529430 7.361494 6.476602 9 7 0 3.814981 4.264223 11.912595 10 6 0 3.051097 11.699998 5.501659 11 6 0 1.454056 12.115005 4.224478 12 6 0 -0.144469 10.404105 5.144607 13 6 0 -0.084088 9.167659 4.204841 14 6 0 -1.387651 8.322015 4.372602 15 6 0 -1.376622 7.099751 3.447385 16 6 0 -1.519681 7.874234 5.800088 17 6 0 -2.201413 7.296724 8.061960 18 6 0 -0.888167 7.035721 7.764633 19 6 0 3.016083 4.736448 11.211061 20 6 0 0.111763 6.450623 8.664182 21 6 0 -0.089848 6.417321 10.052426 22 6 0 0.857277 5.852865 10.892014 23 6 0 2.034526 5.316015 10.349380 24 6 0 2.251840 5.351009 8.964597 25 6 0 1.295138 5.914774 8.134200 26 6 0 0.062860 9.644520 2.768860 27 6 0 1.203652 9.323512 2.033388 28 6 0 1.350573 9.800498 0.738770 29 6 0 0.394180 10.599689 0.128430 30 6 0 -0.749344 10.926289 0.851622 31 6 0 -0.894015 10.448220 2.145031 32 1 0 4.024361 11.736144 5.972247 33 1 0 0.792769 12.501753 3.462270 34 1 0 0.850017 7.941963 5.352325 35 1 0 -2.242496 8.956739 4.125400 36 1 0 -2.739544 7.104419 8.979630 37 1 0 -0.985660 6.851901 10.484658 38 1 0 0.697502 5.832444 11.965099 39 1 0 3.163798 4.934602 8.549071 40 1 0 1.454543 5.937010 7.061513 41 1 0 1.972611 8.706133 2.481041 42 1 0 0.543389 10.955664 -0.885225 43 1 0 -1.529822 11.547840 0.425537 44 1 0 -0.974930 11.057084 4.874124 45 1 0 -0.276425 10.078946 6.177754 46 1 0 -0.498366 6.482899 3.651087 47 1 0 -2.273724 6.494754 3.601385 48 1 0 -1.346467 7.412745 2.400482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893170 0.000000 3 F 8.733754 5.428514 0.000000 4 O 4.621971 4.241504 4.796037 0.000000 5 N 5.414231 3.858014 5.491368 2.827886 0.000000 6 N 5.918008 5.159203 6.045149 3.047643 1.349147 7 N 7.604129 5.268395 5.338119 4.416658 2.190415 8 N 2.553793 5.229309 7.394456 2.726991 4.351594 9 N 9.344847 12.619546 13.023515 8.918717 10.074146 10 C 7.198485 5.800249 5.912992 3.990549 2.080815 11 C 6.558980 3.965867 5.037106 3.753446 1.344739 12 C 4.052456 3.005773 5.794386 2.422953 1.442429 13 C 4.016673 2.878498 4.879949 1.405044 2.474880 14 C 2.853987 2.985705 5.900310 2.441658 3.831610 15 C 3.744811 3.802980 5.648881 2.946836 5.025151 16 C 1.735287 4.200177 7.172781 2.922451 4.250534 17 C 1.714940 6.302308 9.520370 4.940259 5.874741 18 C 2.541740 6.310401 8.754519 4.026001 5.293375 19 C 8.184112 11.505263 12.134484 7.885885 9.077396 20 C 3.979965 7.583804 9.424296 4.683524 5.988101 21 C 4.700464 8.667748 10.762970 5.996096 6.959885 22 C 6.075074 9.888237 11.539800 6.874511 7.862346 23 C 6.759602 10.151819 11.112239 6.676461 7.915874 24 C 6.290311 9.249877 9.821265 5.529392 7.076775 25 C 4.973012 7.936113 8.907059 4.400218 6.065591 26 C 5.254812 2.375976 3.627872 2.357673 2.958183 27 C 6.423556 3.626433 2.351183 2.647273 3.572669 28 C 7.602497 4.082149 1.346378 4.033712 4.571773 29 C 7.848460 3.620339 2.355936 4.946552 5.045830 30 C 6.926590 2.346917 3.614131 4.796957 4.628481 31 C 5.593941 1.355652 4.073115 3.684536 3.622255 32 H 7.993294 6.874451 6.524147 4.708077 3.122816 33 H 6.729167 3.345723 4.853815 4.246179 2.133525 34 H 4.077083 4.769214 5.746981 0.978850 3.236703 35 H 2.858963 2.265114 6.244414 3.361210 4.105456 36 H 2.451050 7.214453 10.600104 6.001613 6.793122 37 H 4.426899 8.677687 11.295088 6.499800 7.202946 38 H 6.776661 10.749599 12.580358 7.893290 8.701903 39 H 7.115661 9.692849 9.658115 5.724998 7.417055 40 H 4.911202 7.321511 7.914976 3.567310 5.593137 41 H 6.561668 4.514848 2.592999 2.248546 3.694380 42 H 8.887280 4.508544 2.599758 5.991414 6.008509 43 H 7.368513 2.559790 4.514131 5.766998 5.365264 44 H 4.108694 2.313054 6.128134 3.364916 2.072394 45 H 3.472744 3.844696 6.735619 2.717703 2.046492 46 H 4.221846 4.646606 5.538226 2.604088 5.144199 47 H 3.518551 4.379306 6.626881 3.933270 5.938441 48 H 4.646070 3.475187 4.927564 3.337890 5.216114 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428684 6.389686 0.000000 9 N 9.081749 11.159631 7.616890 0.000000 10 C 1.321598 1.358164 5.709054 9.847556 0.000000 11 C 2.203397 1.322046 5.621578 11.239034 2.086615 12 C 2.430501 3.595007 3.343634 9.958968 3.466766 13 C 3.268432 4.342380 2.936232 9.932567 4.233658 14 C 4.599307 5.839096 2.466974 10.019209 5.691047 15 C 5.704436 6.833325 3.156327 10.327281 6.707236 16 C 4.710483 6.397722 1.304290 8.879952 5.968043 17 C 5.996146 8.001299 2.305012 7.760183 7.316613 18 C 5.206880 7.320629 1.376171 6.856120 6.511093 19 C 8.152271 10.289641 6.471215 1.163350 9.004972 20 C 5.574367 7.804127 2.454857 5.389467 6.796850 21 C 6.461351 8.718332 3.724408 4.831536 7.647332 22 C 7.174221 9.428682 4.867728 3.509043 8.249711 23 C 7.105870 9.309524 5.075062 2.592283 8.080164 24 C 6.307397 8.456582 4.238824 3.509302 7.276016 25 C 5.491267 7.665168 2.858265 4.832204 6.594124 26 C 3.957179 4.230312 4.394356 11.253173 4.541227 27 C 4.285916 4.257658 5.157057 11.402376 4.592346 28 C 5.350024 4.781151 6.511978 12.711333 5.402313 29 C 6.050668 5.253967 7.185976 13.809655 6.094381 30 C 5.822841 5.227411 6.663072 13.695302 6.055148 31 C 4.845988 4.735310 5.331352 12.482859 5.328959 32 H 2.100625 2.150666 6.334741 9.547835 1.081667 33 H 3.230928 2.150416 6.103824 12.181898 3.146738 34 H 3.243112 4.991781 1.871848 8.084177 4.357737 35 H 5.084458 6.085141 3.317764 10.924886 6.118961 36 H 6.860074 8.892972 3.349006 7.722098 8.169893 37 H 6.823464 9.041508 4.065999 5.637485 8.039262 38 H 7.994559 10.234985 5.828118 3.490093 9.041220 39 H 6.580011 8.606361 4.881072 3.490951 7.420916 40 H 5.109798 7.162069 2.511458 5.648263 6.180142 41 H 4.072185 4.329056 4.902323 10.586742 4.387538 42 H 6.987812 5.959494 8.262294 14.807528 6.901805 43 H 6.627956 5.917288 7.425743 14.614051 6.839224 44 H 3.262679 3.967534 4.052628 10.891569 4.125049 45 H 2.527357 4.201094 2.745518 9.134495 3.762620 46 H 5.591150 6.853138 2.959126 9.580187 6.575820 47 H 6.617722 7.836893 3.472848 10.541527 7.685006 48 H 6.028958 6.810032 4.157515 11.270937 6.880146 11 12 13 14 15 11 C 0.000000 12 C 2.515770 0.000000 13 C 3.324624 1.554222 0.000000 14 C 4.741731 2.544915 1.562861 0.000000 15 C 5.811143 3.913761 2.553552 1.532997 0.000000 16 C 5.413852 2.953152 2.505730 1.501884 2.481029 17 C 7.162720 4.732629 4.781299 3.914689 4.691842 18 C 6.619504 4.331701 4.226562 3.661955 4.345265 19 C 10.280826 8.883315 8.850639 8.888964 9.227986 20 C 7.321062 5.299347 5.225549 4.916097 5.463665 21 C 8.295313 6.323299 6.462092 6.129645 6.763732 22 C 9.166601 7.399321 7.522785 7.323874 7.871946 23 C 9.169385 7.597784 7.555067 7.514599 7.902859 24 C 8.298001 6.772621 6.532890 6.569566 6.831067 25 C 7.331715 5.582492 5.284258 5.209778 5.523469 26 C 3.187090 2.502825 1.520208 2.534756 3.001392 27 C 3.557529 3.558764 2.529382 3.631772 3.688132 28 C 4.185428 4.691577 3.804259 4.784194 4.697683 29 C 4.494121 5.048805 4.347020 5.135730 5.138168 30 C 4.200497 4.366724 3.844402 4.425718 4.666247 31 C 3.551860 3.092123 2.557076 3.118734 3.625091 32 H 3.131246 4.454038 5.157538 6.595833 7.552595 33 H 1.080664 2.847595 3.526538 4.801369 5.821349 34 H 4.364766 2.663511 1.921354 2.472136 3.048942 35 H 4.863019 2.745062 2.170144 1.093044 2.158205 36 H 8.081072 5.685924 5.840121 4.953268 5.697659 37 H 8.534772 6.468531 6.753641 6.299211 7.052482 38 H 9.998008 8.253975 8.482697 8.257835 8.857738 39 H 8.554736 7.242269 6.880397 7.045080 7.164530 40 H 6.798263 5.117255 4.578760 4.582200 4.735967 41 H 3.863790 3.802594 2.722958 3.875166 3.838183 42 H 5.318124 6.093952 5.431341 6.189489 6.109503 43 H 4.863862 5.049451 4.694523 5.099557 5.379640 44 H 2.727858 1.090508 2.193505 2.811132 4.225805 45 H 3.309892 1.091115 2.181702 2.753218 4.188193 46 H 5.988433 4.210902 2.772400 2.166508 1.092399 47 H 6.772873 4.711506 3.507575 2.172276 1.092945 48 H 5.768981 4.233587 2.815854 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726415 6.610152 5.692774 0.000000 20 C 3.590448 2.535614 1.466761 4.226116 0.000000 21 C 4.716927 3.032163 2.500745 3.716796 1.403202 22 C 5.971898 4.410160 3.771767 2.451249 2.424116 23 C 6.314501 5.205638 4.263852 1.428932 2.797184 24 C 5.532193 4.942876 3.760028 2.451194 2.424733 25 C 4.148586 3.760434 2.481918 3.717146 1.402993 26 C 3.850544 6.217394 5.715596 10.202032 6.705087 27 C 4.868775 7.214292 6.515893 10.419009 7.308430 28 C 6.129093 8.515550 7.875195 11.751059 8.693013 29 C 6.577133 8.977059 8.523960 12.809242 9.494924 30 C 5.864791 8.201904 7.933822 12.641620 9.044843 31 C 4.514012 6.830173 6.574581 11.406406 7.713087 32 H 6.758726 7.926891 7.031326 8.800996 7.105749 33 H 5.676860 7.564033 7.156352 11.193160 8.008734 34 H 2.412581 4.131546 3.108342 7.020823 3.706415 35 H 2.121051 4.272452 4.332267 9.781109 5.694181 36 H 3.491443 1.081058 2.215521 6.611642 2.942262 37 H 4.824473 2.746887 2.727972 4.584403 2.163214 38 H 6.862374 5.077629 4.648240 2.673125 3.409001 39 H 6.175219 5.882379 4.631249 2.673439 3.409764 40 H 3.766967 4.026875 2.681386 4.593311 2.152999 41 H 4.889195 7.110243 6.236239 9.646786 6.839687 42 H 7.644925 10.048577 9.603924 13.824363 10.567539 43 H 6.510090 8.765727 8.639055 13.542077 9.826072 44 H 3.359269 5.080046 4.953174 9.799765 6.063409 45 H 2.559116 3.872541 3.486207 8.044692 4.415625 46 H 2.756284 4.797757 4.168791 8.517901 5.050190 47 H 2.702932 4.532671 4.420978 9.432967 5.596821 48 H 3.435156 5.726842 5.396879 10.189245 6.502773 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411227 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967965 8.999632 8.949173 7.849397 6.649541 27 C 8.626938 9.520537 9.268554 8.057365 6.989118 28 C 10.013235 10.904838 10.627426 9.395449 8.354299 29 C 10.780176 11.772916 11.622210 10.444013 9.319470 30 C 10.267450 11.363553 11.376841 10.291318 9.073651 31 C 8.911887 10.034641 10.110748 9.076588 7.823981 32 H 7.865395 8.297439 8.021021 7.270896 6.783144 33 H 9.012739 9.970604 10.030406 9.139892 8.091204 34 H 5.029794 5.920518 5.767947 4.661186 3.470800 35 H 6.797954 8.064099 8.383657 7.524505 6.151332 36 H 2.940048 4.261539 5.278858 5.290425 4.290532 37 H 1.085433 2.135516 3.390983 3.878747 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144950 1.084695 41 H 8.174244 8.951512 8.567817 7.305568 6.341046 42 H 11.858742 12.839020 12.658810 11.460801 10.359813 43 H 11.003306 12.152288 12.248382 11.207909 9.956672 44 H 7.008964 8.164305 8.484993 7.726791 6.498050 45 H 5.334360 6.431896 6.740064 6.042517 4.861874 46 H 6.414696 7.393627 7.255638 6.089187 4.861864 47 H 6.811111 7.960430 8.092334 7.110058 5.798238 48 H 7.818069 8.910433 8.888890 7.764418 6.488260 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507275 5.412191 6.187500 6.972801 7.047335 33 H 3.029417 3.508810 3.876258 3.858913 3.416970 34 H 3.192587 3.612351 4.998960 5.878808 5.632095 35 H 2.761867 4.048082 5.009125 5.062323 4.101982 36 H 7.271812 8.289961 9.586953 10.019026 9.199571 37 H 8.272343 9.073363 10.446748 11.099610 10.461925 38 H 9.975245 10.539574 11.924865 12.764223 12.310565 39 H 8.075270 8.096841 9.378994 10.520038 10.510172 40 H 5.840315 6.067403 7.410427 8.422149 8.265154 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383488 2.165420 1.084906 44 H 2.739430 3.977596 4.907965 4.960371 4.030945 45 H 3.453173 4.465096 5.683942 6.108618 5.413809 46 H 3.330037 3.685498 4.786086 5.491240 5.257728 47 H 4.009208 4.748961 5.679616 6.002469 5.433547 48 H 2.665094 3.207631 3.966948 4.283537 3.885938 31 32 33 34 35 31 C 0.000000 32 H 6.363706 0.000000 33 H 2.966034 4.162851 0.000000 34 H 4.428285 4.985636 4.936321 0.000000 35 H 2.822194 7.099960 4.713777 3.478327 0.000000 36 H 7.829351 8.731989 8.488209 5.171438 5.219358 37 H 9.082472 8.325743 9.186815 5.558668 6.815434 38 H 10.966862 9.046322 10.806797 6.942774 8.936761 39 H 9.374303 7.324040 9.421204 4.961551 8.060674 40 H 7.073792 6.435869 7.515872 2.703074 5.604250 41 H 3.371248 5.057585 4.094089 3.176232 4.531429 42 H 3.392061 7.729893 4.620963 6.934223 6.071509 43 H 2.137773 7.851777 3.940321 6.552803 4.572821 44 H 2.797358 5.163323 2.684242 3.641852 2.564909 45 H 4.096418 4.613599 3.793022 2.552822 3.055641 46 H 4.260107 7.310227 6.158675 2.615572 3.063796 47 H 4.433335 8.529890 6.745870 3.862378 2.517328 48 H 3.079623 7.764991 5.621541 3.717256 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324862 0.000000 38 H 4.726968 2.462526 0.000000 39 H 6.304200 4.963924 4.307898 0.000000 40 H 4.757350 4.302272 4.962781 2.477742 0.000000 41 H 8.185448 8.731978 9.991564 7.243229 5.377468 42 H 11.087160 12.184134 13.834810 11.494593 9.442867 43 H 9.714933 11.114579 13.068597 11.478536 9.188255 44 H 5.965954 7.011546 8.965256 8.253429 6.074715 45 H 4.771297 5.428283 7.243941 6.627410 4.575250 46 H 5.813995 6.860853 8.424724 6.308638 3.967726 47 H 5.432697 7.011855 8.900480 7.515339 5.116985 48 H 6.732081 8.111636 9.907424 8.018032 5.634595 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465625 5.956986 4.509842 0.000000 45 H 4.539655 7.164245 6.067673 1.773165 0.000000 46 H 3.523848 6.455154 6.092758 4.758791 4.400552 47 H 4.916984 6.925715 6.014406 4.911373 4.844927 48 H 3.563092 5.188421 4.586179 4.420198 4.745673 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327059 0.0737500 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8659903474 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8115838788 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.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 3.77D-15 for 249. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3194 2700. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 249. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2199 1152. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000317 -0.000003004 -0.000001838 2 9 -0.000000429 -0.000001603 -0.000000998 3 9 0.000002224 0.000002593 0.000001216 4 8 0.000000688 0.000000784 0.000000249 5 7 -0.000002038 0.000000812 0.000000727 6 7 -0.000002274 0.000001568 0.000001327 7 7 -0.000002669 0.000002187 0.000001816 8 7 0.000000249 -0.000000925 -0.000000686 9 7 0.000000076 0.000001999 0.000001182 10 6 -0.000002686 0.000002177 0.000002046 11 6 -0.000002641 0.000000941 0.000001274 12 6 -0.000001395 -0.000000410 -0.000000052 13 6 0.000000038 0.000000016 -0.000000216 14 6 0.000000750 -0.000001379 -0.000000973 15 6 0.000002322 -0.000001010 -0.000001067 16 6 0.000000597 -0.000001706 -0.000000986 17 6 -0.000000380 -0.000002539 -0.000001589 18 6 0.000000186 -0.000001338 -0.000000913 19 6 0.000000256 0.000001332 0.000001013 20 6 0.000000013 -0.000000684 -0.000000468 21 6 -0.000000723 -0.000001017 -0.000000669 22 6 -0.000000688 -0.000000403 -0.000000128 23 6 0.000000050 0.000000705 0.000000426 24 6 0.000000776 0.000001147 0.000000490 25 6 0.000000676 0.000000440 0.000000127 26 6 0.000000526 0.000000105 0.000000066 27 6 0.000001186 0.000001234 0.000000634 28 6 0.000001297 0.000001610 0.000000886 29 6 0.000001182 0.000000867 0.000000268 30 6 0.000000466 -0.000000236 -0.000000167 31 6 0.000000058 -0.000000514 -0.000000305 32 1 -0.000002965 0.000003078 0.000002476 33 1 -0.000002276 0.000000735 0.000000832 34 1 0.000000580 0.000000339 0.000000256 35 1 0.000000327 -0.000002006 -0.000001334 36 1 -0.000000718 -0.000003163 -0.000001853 37 1 -0.000001308 -0.000001914 -0.000000949 38 1 -0.000001246 -0.000000697 -0.000000190 39 1 0.000001392 0.000001944 0.000000985 40 1 0.000001344 0.000000737 0.000000220 41 1 0.000001453 0.000001838 0.000000907 42 1 0.000001352 0.000001140 0.000000489 43 1 0.000000144 -0.000000817 -0.000000553 44 1 -0.000001834 -0.000000997 -0.000000305 45 1 -0.000001656 -0.000000608 -0.000000105 46 1 0.000002713 -0.000000435 -0.000000759 47 1 0.000002719 -0.000001952 -0.000001723 48 1 0.000002604 -0.000000970 -0.000001090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003163 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000213 RMS 0.000000052 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= -3.55D-11 DEPred=-1.39D-11 R= 2.55D+00 Trust test= 2.55D+00 RLast= 6.41D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 ITU= 0 0 Eigenvalues --- 0.00224 0.00312 0.00323 0.00437 0.00753 Eigenvalues --- 0.00862 0.00996 0.01378 0.01560 0.01649 Eigenvalues --- 0.01806 0.01888 0.02047 0.02064 0.02125 Eigenvalues --- 0.02136 0.02149 0.02168 0.02177 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02217 0.02226 Eigenvalues --- 0.02231 0.02242 0.02245 0.02285 0.02353 Eigenvalues --- 0.02473 0.02492 0.02543 0.03190 0.04651 Eigenvalues --- 0.04743 0.04902 0.05190 0.05480 0.05547 Eigenvalues --- 0.05635 0.05969 0.06055 0.06741 0.07082 Eigenvalues --- 0.07295 0.08458 0.08505 0.09419 0.12555 Eigenvalues --- 0.15006 0.15578 0.15804 0.15913 0.15995 Eigenvalues --- 0.16000 0.16001 0.16003 0.16008 0.16013 Eigenvalues --- 0.16026 0.16071 0.16180 0.16781 0.18391 Eigenvalues --- 0.19210 0.20398 0.20937 0.22030 0.22099 Eigenvalues --- 0.22530 0.22937 0.23347 0.23588 0.23932 Eigenvalues --- 0.24175 0.24731 0.24942 0.24988 0.25017 Eigenvalues --- 0.25192 0.25317 0.25625 0.25831 0.26828 Eigenvalues --- 0.27332 0.28609 0.29565 0.30082 0.30503 Eigenvalues --- 0.31905 0.33373 0.34432 0.34475 0.34585 Eigenvalues --- 0.34635 0.34729 0.34843 0.34961 0.35294 Eigenvalues --- 0.35362 0.35390 0.35412 0.35435 0.35450 Eigenvalues --- 0.35654 0.35900 0.35931 0.36508 0.36932 Eigenvalues --- 0.41003 0.41169 0.41873 0.42224 0.42299 Eigenvalues --- 0.42982 0.43789 0.45369 0.46269 0.46452 Eigenvalues --- 0.46740 0.47012 0.47160 0.47322 0.47552 Eigenvalues --- 0.47860 0.48245 0.49491 0.50961 0.52324 Eigenvalues --- 0.52891 0.54049 0.54430 0.56111 0.59566 Eigenvalues --- 0.64412 0.67393 1.26394 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-3.89429583D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.24089847D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002384 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 0.00000 0.00000 0.00000 0.00000 3.27922 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56181 -0.00000 0.00000 0.00000 0.00000 2.56181 R4 2.54428 0.00000 0.00000 -0.00000 -0.00000 2.54428 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.84976 0.00000 0.00000 -0.00000 -0.00000 1.84976 R7 2.54952 0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54119 -0.00000 0.00000 -0.00000 -0.00000 2.54119 R9 2.72580 -0.00000 0.00000 -0.00000 -0.00000 2.72580 R10 2.49746 -0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49830 0.00000 0.00000 0.00000 0.00000 2.49830 R13 2.46475 -0.00000 0.00000 -0.00000 -0.00000 2.46475 R14 2.60059 -0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19841 -0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06076 0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70029 0.00000 0.00000 -0.00000 -0.00000 2.70029 R33 2.65167 -0.00000 0.00000 0.00000 0.00000 2.65167 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61886 0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65140 0.00000 0.00000 0.00000 0.00000 2.65140 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64971 0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 -0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 -0.00000 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 1.56443 -0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85047 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 0.000145 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.143639D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995443 7.984296 6.706313 2 9 0 -2.014302 10.796744 2.824213 3 9 0 2.463725 9.476345 0.054269 4 8 0 1.049214 8.394198 4.507366 5 7 0 1.083041 11.160034 5.095512 6 7 0 2.108695 10.875573 5.924555 7 7 0 2.700874 12.490036 4.453929 8 7 0 -0.529430 7.361502 6.476605 9 7 0 3.814988 4.264237 11.912595 10 6 0 3.051107 11.699982 5.501670 11 6 0 1.454080 12.114989 4.224471 12 6 0 -0.144466 10.404112 5.144606 13 6 0 -0.084091 9.167664 4.204841 14 6 0 -1.387654 8.322023 4.372605 15 6 0 -1.376629 7.099759 3.447387 16 6 0 -1.519682 7.874241 5.800091 17 6 0 -2.201417 7.296715 8.061958 18 6 0 -0.888169 7.035721 7.764634 19 6 0 3.016088 4.736459 11.211061 20 6 0 0.111762 6.450625 8.664182 21 6 0 -0.089866 6.417286 10.052423 22 6 0 0.857260 5.852832 10.892010 23 6 0 2.034529 5.316023 10.349380 24 6 0 2.251862 5.351054 8.964601 25 6 0 1.295156 5.914816 8.134204 26 6 0 0.062855 9.644522 2.768858 27 6 0 1.203643 9.323505 2.033384 28 6 0 1.350562 9.800486 0.738764 29 6 0 0.394171 10.599681 0.128424 30 6 0 -0.749348 10.926288 0.851619 31 6 0 -0.894018 10.448224 2.145030 32 1 0 4.024367 11.736125 5.972267 33 1 0 0.792804 12.501734 3.462254 34 1 0 0.850015 7.941968 5.352324 35 1 0 -2.242499 8.956748 4.125405 36 1 0 -2.739551 7.104405 8.979626 37 1 0 -0.985695 6.851833 10.484654 38 1 0 0.697471 5.832382 11.965093 39 1 0 3.163835 4.934679 8.549077 40 1 0 1.454576 5.937079 7.061520 41 1 0 1.972601 8.706124 2.481036 42 1 0 0.543378 10.955651 -0.885233 43 1 0 -1.529825 11.547842 0.425535 44 1 0 -0.974922 11.057096 4.874122 45 1 0 -0.276425 10.078954 6.177753 46 1 0 -0.498373 6.482907 3.651088 47 1 0 -2.273731 6.494763 3.601391 48 1 0 -1.346477 7.412753 2.400485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893179 0.000000 3 F 8.733752 5.428514 0.000000 4 O 4.621973 4.241504 4.796035 0.000000 5 N 5.414243 3.858019 5.491377 2.827881 0.000000 6 N 5.918011 5.159209 6.045175 3.047647 1.349147 7 N 7.604141 5.268406 5.338125 4.416642 2.190415 8 N 2.553793 5.229311 7.394453 2.726991 4.351589 9 N 9.344848 12.619547 13.023513 8.918717 10.074134 10 C 7.198490 5.800257 5.913016 3.990542 2.080815 11 C 6.558996 3.965876 5.037103 3.753430 1.344738 12 C 4.052469 3.005773 5.794389 2.422953 1.442429 13 C 4.016677 2.878498 4.879949 1.405044 2.474879 14 C 2.853986 2.985708 5.900306 2.441658 3.831610 15 C 3.744804 3.802982 5.648871 2.946836 5.025149 16 C 1.735287 4.200181 7.172778 2.922451 4.250533 17 C 1.714940 6.302316 9.520369 4.940263 5.874751 18 C 2.541740 6.310406 8.754517 4.026004 5.293377 19 C 8.184113 11.505264 12.134482 7.885885 9.077386 20 C 3.979965 7.583808 9.424294 4.683526 5.988099 21 C 4.700463 8.667763 10.762981 5.996111 6.959909 22 C 6.075074 9.888250 11.539810 6.874524 7.862363 23 C 6.759603 10.151821 11.112236 6.676462 7.915865 24 C 6.290313 9.249868 9.821249 5.529379 7.076739 25 C 4.973014 7.936104 8.907042 4.400203 6.065555 26 C 5.254816 2.375976 3.627872 2.357673 2.958187 27 C 6.423556 3.626432 2.351183 2.647272 3.572676 28 C 7.602496 4.082149 1.346378 4.033710 4.571782 29 C 7.848461 3.620339 2.355936 4.946551 5.045840 30 C 6.926594 2.346916 3.614131 4.796956 4.628490 31 C 5.593946 1.355652 4.073115 3.684536 3.622261 32 H 7.993296 6.874461 6.524179 4.708073 3.122816 33 H 6.729189 3.345733 4.853794 4.246158 2.133525 34 H 4.077085 4.769214 5.746979 0.978850 3.236696 35 H 2.858964 2.265118 6.244412 3.361210 4.105459 36 H 2.451049 7.214462 10.600103 6.001618 6.793135 37 H 4.426897 8.677713 11.295109 6.499824 7.202993 38 H 6.776659 10.749618 12.580376 7.893309 8.701936 39 H 7.115663 9.692831 9.658087 5.724974 7.416998 40 H 4.911205 7.321490 7.914945 3.567276 5.593074 41 H 6.561666 4.514848 2.592999 2.248545 3.694384 42 H 8.887282 4.508544 2.599758 5.991413 6.008520 43 H 7.368519 2.559790 4.514131 5.766997 5.365273 44 H 4.108714 2.313054 6.128136 3.364916 2.072395 45 H 3.472756 3.844694 6.735623 2.717704 2.046491 46 H 4.221840 4.646606 5.538213 2.604087 5.144196 47 H 3.518539 4.379309 6.626870 3.933269 5.938440 48 H 4.646064 3.475188 4.927553 3.337891 5.216114 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428675 6.389674 0.000000 9 N 9.081730 11.159602 7.616890 0.000000 10 C 1.321598 1.358164 5.709041 9.847527 0.000000 11 C 2.203397 1.322046 5.621571 11.239014 2.086615 12 C 2.430500 3.595007 3.343634 9.958966 3.466765 13 C 3.268437 4.342375 2.936232 9.932567 4.233659 14 C 4.599307 5.839093 2.466974 10.019210 5.691045 15 C 5.704439 6.833319 3.156329 10.327285 6.707234 16 C 4.710479 6.397719 1.304290 8.879952 5.968037 17 C 5.996147 8.001307 2.305012 7.760184 7.316614 18 C 5.206875 7.320624 1.376171 6.856120 6.511085 19 C 8.152253 10.289613 6.471216 1.163350 9.004945 20 C 5.574358 7.804115 2.454857 5.389467 6.796836 21 C 6.461369 8.718351 3.724411 4.831536 7.647349 22 C 7.174234 9.428694 4.867731 3.509043 8.249721 23 C 7.105855 9.309501 5.075063 2.592283 8.080139 24 C 6.307352 8.456526 4.238822 3.509303 7.275958 25 C 5.491221 7.665115 2.858261 4.832204 6.594069 26 C 3.957192 4.230314 4.394356 11.253172 4.541236 27 C 4.285936 4.257658 5.157055 11.402374 4.592361 28 C 5.350048 4.781158 6.511976 12.711332 5.402335 29 C 6.050690 5.253981 7.185975 13.809654 6.094403 30 C 5.822857 5.227426 6.663072 13.695302 6.055167 31 C 4.846000 4.735320 5.331352 12.482859 5.328972 32 H 2.100625 2.150666 6.334726 9.547798 1.081667 33 H 3.230928 2.150416 6.103819 12.181881 3.146738 34 H 3.243110 4.991764 1.871848 8.084178 4.357727 35 H 5.084459 6.085145 3.317763 10.924886 6.118963 36 H 6.860077 8.892985 3.349007 7.722101 8.169897 37 H 6.823506 9.041557 4.066005 5.637484 8.039306 38 H 7.994588 10.235016 5.828121 3.490093 9.041248 39 H 6.579944 8.606276 4.881068 3.490952 7.420831 40 H 5.109724 7.161985 2.511451 5.648263 6.180056 41 H 4.072205 4.329050 4.902319 10.586740 4.387550 42 H 6.987835 5.959511 8.262292 14.807527 6.901830 43 H 6.627971 5.917306 7.425744 14.614051 6.839243 44 H 3.262676 3.967538 4.052632 10.891569 4.125049 45 H 2.527352 4.201094 2.745518 9.134496 3.762617 46 H 5.591151 6.853125 2.959128 9.580192 6.575815 47 H 6.617723 7.836888 3.472849 10.541531 7.685003 48 H 6.028964 6.810028 4.157517 11.270942 6.880148 11 12 13 14 15 11 C 0.000000 12 C 2.515770 0.000000 13 C 3.324617 1.554222 0.000000 14 C 4.741729 2.544916 1.562860 0.000000 15 C 5.811137 3.913761 2.553552 1.532997 0.000000 16 C 5.413851 2.953155 2.505731 1.501884 2.481028 17 C 7.162732 4.732642 4.781304 3.914689 4.691836 18 C 6.619505 4.331708 4.226565 3.661955 4.345263 19 C 10.280808 8.883314 8.850639 8.888965 9.227989 20 C 7.321057 5.299351 5.225551 4.916097 5.463665 21 C 8.295337 6.323324 6.462107 6.129650 6.763728 22 C 9.166618 7.399341 7.522798 7.323878 7.871944 23 C 9.169371 7.597785 7.555068 7.514600 7.902861 24 C 8.297958 6.772602 6.532878 6.569563 6.831073 25 C 7.331673 5.582472 5.284245 5.209774 5.523476 26 C 3.187087 2.502826 1.520208 2.534755 3.001389 27 C 3.557522 3.558766 2.529382 3.631769 3.688124 28 C 4.185427 4.691580 3.804259 4.784191 4.697674 29 C 4.494126 5.048808 4.347020 5.135728 5.138162 30 C 4.200505 4.366726 3.844402 4.425718 4.666243 31 C 3.551865 3.092124 2.557076 3.118734 3.625089 32 H 3.131246 4.454038 5.157539 6.595831 7.552594 33 H 1.080664 2.847596 3.526528 4.801367 5.821340 34 H 4.364751 2.663511 1.921354 2.472135 3.048942 35 H 4.863023 2.745064 2.170143 1.093044 2.158205 36 H 8.081089 5.685939 5.840127 4.953267 5.697652 37 H 8.534823 6.468574 6.753667 6.299220 7.052476 38 H 9.998042 8.254006 8.482715 8.257840 8.857733 39 H 8.554667 7.242235 6.880376 7.045074 7.164540 40 H 6.798192 5.117213 4.578732 4.582193 4.735980 41 H 3.863779 3.802597 2.722958 3.875162 3.838175 42 H 5.318131 6.093955 5.431341 6.189487 6.109495 43 H 4.863874 5.049453 4.694523 5.099557 5.379638 44 H 2.727863 1.090508 2.193506 2.811137 4.225809 45 H 3.309893 1.091115 2.181702 2.753216 4.188192 46 H 5.988421 4.210902 2.772399 2.166508 1.092399 47 H 6.772869 4.711506 3.507575 2.172276 1.092945 48 H 5.768975 4.233587 2.815854 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726415 6.610153 5.692775 0.000000 20 C 3.590448 2.535614 1.466761 4.226117 0.000000 21 C 4.716929 3.032160 2.500745 3.716796 1.403202 22 C 5.971900 4.410158 3.771767 2.451249 2.424116 23 C 6.314502 5.205639 4.263852 1.428932 2.797185 24 C 5.532191 4.942879 3.760028 2.451194 2.424733 25 C 4.148584 3.760438 2.481918 3.717147 1.402993 26 C 3.850544 6.217397 5.715598 10.202032 6.705089 27 C 4.868773 7.214293 6.515893 10.419008 7.308429 28 C 6.129091 8.515550 7.875195 11.751058 8.693012 29 C 6.577132 8.977061 8.523961 12.809242 9.494925 30 C 5.864792 8.201908 7.933824 12.641620 9.044845 31 C 4.514013 6.830179 6.574585 11.406407 7.713089 32 H 6.758719 7.926888 7.031314 8.800961 7.105730 33 H 5.676862 7.564051 7.156357 11.193146 8.008733 34 H 2.412581 4.131549 3.108344 7.020823 3.706417 35 H 2.121051 4.272452 4.332268 9.781110 5.694181 36 H 3.491442 1.081058 2.215522 6.611645 2.942264 37 H 4.824478 2.746881 2.727973 4.584402 2.163215 38 H 6.862376 5.077626 4.648240 2.673125 3.409001 39 H 6.175216 5.882383 4.631249 2.673440 3.409764 40 H 3.766963 4.026881 2.681387 4.593311 2.152999 41 H 4.889192 7.110242 6.236237 9.646784 6.839685 42 H 7.644924 10.048579 9.603925 13.824362 10.567539 43 H 6.510092 8.765733 8.639059 13.542077 9.826075 44 H 3.359278 5.080064 4.953185 9.799766 6.063416 45 H 2.559117 3.872555 3.486214 8.044693 4.415631 46 H 2.756284 4.797751 4.168790 8.517906 5.050191 47 H 2.702930 4.532661 4.420974 9.432969 5.596819 48 H 3.435155 5.726837 5.396878 10.189249 6.502773 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967979 8.999644 8.949173 7.849385 6.649527 27 C 8.626950 9.520547 9.268553 8.057351 6.989103 28 C 10.013247 10.904849 10.627425 9.395434 8.354283 29 C 10.780189 11.772927 11.622210 10.443999 9.319456 30 C 10.267464 11.363565 11.376841 10.291306 9.073638 31 C 8.911901 10.034653 10.110748 9.076577 7.823969 32 H 7.865407 8.297444 8.020990 7.270830 6.783082 33 H 9.012766 9.970624 10.030395 9.139852 8.091167 34 H 5.029807 5.920529 5.767948 4.661175 3.470786 35 H 6.797958 8.064102 8.383658 7.524502 6.151328 36 H 2.940043 4.261537 5.278861 5.290431 4.290539 37 H 1.085433 2.135515 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144949 1.084694 41 H 8.174255 8.951522 8.567815 7.305553 6.341029 42 H 11.858755 12.839032 12.658809 11.460787 10.359799 43 H 11.003320 12.152301 12.248383 11.207898 9.956661 44 H 7.008991 8.164326 8.484996 7.726776 6.498034 45 H 5.334387 6.431918 6.740066 6.042499 4.861854 46 H 6.414692 7.393625 7.255641 6.089196 4.861873 47 H 6.811100 7.960422 8.092336 7.110069 5.798250 48 H 7.818068 8.910433 8.888893 7.764423 6.488265 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507287 5.412211 6.187527 6.972828 7.047357 33 H 3.029403 3.508789 3.876239 3.858904 3.416969 34 H 3.192586 3.612349 4.998958 5.878806 5.632094 35 H 2.761867 4.048081 5.009124 5.062323 4.101983 36 H 7.271816 8.289962 9.586954 10.019029 9.199576 37 H 8.272368 9.073386 10.446771 11.099635 10.461950 38 H 9.975263 10.539592 11.924884 12.764241 12.310584 39 H 8.075248 8.096815 9.378968 10.520014 10.510150 40 H 5.840288 6.067372 7.410397 8.422121 8.265129 41 H 2.147221 1.082981 2.149436 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383489 2.165420 1.084906 44 H 2.739431 3.977597 4.907966 4.960373 4.030946 45 H 3.453173 4.465098 5.683945 6.108620 5.413810 46 H 3.330032 3.685488 4.786076 5.491231 5.257723 47 H 4.009206 4.748954 5.679608 6.002462 5.433545 48 H 2.665091 3.207624 3.966939 4.283529 3.885933 31 32 33 34 35 31 C 0.000000 32 H 6.363721 0.000000 33 H 2.966032 4.162851 0.000000 34 H 4.428285 4.985626 4.936305 0.000000 35 H 2.822196 7.099961 4.713784 3.478326 0.000000 36 H 7.829356 8.731989 8.488232 5.171442 5.219358 37 H 9.082497 8.325783 9.186868 5.558690 6.815443 38 H 10.966881 9.046346 10.806832 6.942790 8.936766 39 H 9.374283 7.323943 9.421141 4.961530 8.060668 40 H 7.073768 6.435777 7.515807 2.703040 5.604243 41 H 3.371248 5.057603 4.094065 3.176229 4.531427 42 H 3.392061 7.729924 4.620955 6.934222 6.071509 43 H 2.137773 7.851799 3.940327 6.552802 4.572823 44 H 2.797358 5.163322 2.684252 3.641853 2.564915 45 H 4.096417 4.613594 3.793026 2.552823 3.055638 46 H 4.260104 7.310222 6.158659 2.615572 3.063796 47 H 4.433335 8.529887 6.745865 3.862378 2.517328 48 H 3.079621 7.764995 5.621530 3.717258 2.482363 36 37 38 39 40 36 H 0.000000 37 H 2.324847 0.000000 38 H 4.726962 2.462525 0.000000 39 H 6.304209 4.963924 4.307898 0.000000 40 H 4.757360 4.302272 4.962781 2.477741 0.000000 41 H 8.185447 8.731999 9.991581 7.243201 5.377434 42 H 11.087162 12.184158 13.834829 11.494568 9.442840 43 H 9.714939 11.114605 13.068616 11.478515 9.188232 44 H 5.965974 7.011592 8.965289 8.253399 6.074680 45 H 4.771313 5.428330 7.243974 6.627378 4.575209 46 H 5.813988 6.860847 8.424720 6.308651 3.967743 47 H 5.432685 7.011836 8.900466 7.515357 5.117009 48 H 6.732075 8.111633 9.907423 8.018040 5.634604 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465626 5.956987 4.509842 0.000000 45 H 4.539658 7.164247 6.067673 1.773165 0.000000 46 H 3.523836 6.455144 6.092754 4.758794 4.400552 47 H 4.916975 6.925707 6.014405 4.911378 4.844926 48 H 3.563085 5.188412 4.586175 4.420200 4.745671 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327057 0.0737501 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8659196088 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8115131553 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= -0.000023 -0.000006 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2736. Iteration 1 A*A^-1 deviation from orthogonality is 2.99D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 2736. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2199 1152. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000075 -0.000003047 -0.000001844 2 9 -0.000000394 -0.000001638 -0.000000941 3 9 0.000002203 0.000002624 0.000001236 4 8 0.000000702 0.000000756 0.000000292 5 7 -0.000002246 0.000001040 0.000000786 6 7 -0.000001884 0.000001241 0.000001385 7 7 -0.000002932 0.000002153 0.000001996 8 7 0.000000389 -0.000000759 -0.000000726 9 7 0.000000021 0.000002035 0.000001133 10 6 -0.000002777 0.000002344 0.000001923 11 6 -0.000002203 0.000001051 0.000001031 12 6 -0.000001584 -0.000000640 -0.000000052 13 6 0.000000233 -0.000000052 -0.000000198 14 6 0.000000762 -0.000001334 -0.000000847 15 6 0.000002296 -0.000001049 -0.000001030 16 6 0.000000200 -0.000001700 -0.000001269 17 6 -0.000000490 -0.000002433 -0.000001678 18 6 -0.000000048 -0.000001541 -0.000000679 19 6 0.000000394 0.000001237 0.000001115 20 6 0.000000052 -0.000000657 -0.000000314 21 6 -0.000000733 -0.000001035 -0.000000655 22 6 -0.000000575 -0.000000387 -0.000000150 23 6 -0.000000170 0.000000818 0.000000416 24 6 0.000000772 0.000001085 0.000000447 25 6 0.000000836 0.000000376 0.000000125 26 6 0.000000431 0.000000207 0.000000048 27 6 0.000001355 0.000001249 0.000000440 28 6 0.000001254 0.000001595 0.000000935 29 6 0.000001186 0.000000876 0.000000280 30 6 0.000000570 -0.000000245 -0.000000282 31 6 -0.000000086 -0.000000476 -0.000000280 32 1 -0.000003026 0.000003073 0.000002466 33 1 -0.000002296 0.000000702 0.000000879 34 1 0.000000573 0.000000367 0.000000352 35 1 0.000000336 -0.000001938 -0.000001338 36 1 -0.000000603 -0.000003144 -0.000001871 37 1 -0.000001278 -0.000001857 -0.000000964 38 1 -0.000001211 -0.000000669 -0.000000200 39 1 0.000001384 0.000001891 0.000001001 40 1 0.000001311 0.000000681 0.000000190 41 1 0.000001431 0.000001855 0.000000913 42 1 0.000001347 0.000001141 0.000000515 43 1 0.000000132 -0.000000818 -0.000000542 44 1 -0.000001882 -0.000000993 -0.000000401 45 1 -0.000001701 -0.000000594 -0.000000024 46 1 0.000002705 -0.000000447 -0.000000776 47 1 0.000002717 -0.000001971 -0.000001744 48 1 0.000002600 -0.000000973 -0.000001098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003144 RMS 0.000001348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000307 RMS 0.000000064 Search for a local minimum. Step number 23 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 23 DE= 6.68D-11 DEPred=-1.14D-11 R=-5.85D+00 Trust test=-5.85D+00 RLast= 7.20D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 ITU= -1 0 0 Eigenvalues --- 0.00227 0.00311 0.00352 0.00510 0.00657 Eigenvalues --- 0.00880 0.00990 0.01458 0.01540 0.01649 Eigenvalues --- 0.01806 0.01891 0.02045 0.02064 0.02125 Eigenvalues --- 0.02136 0.02148 0.02169 0.02179 0.02185 Eigenvalues --- 0.02195 0.02202 0.02215 0.02218 0.02226 Eigenvalues --- 0.02231 0.02241 0.02246 0.02282 0.02347 Eigenvalues --- 0.02482 0.02493 0.02574 0.03185 0.04654 Eigenvalues --- 0.04737 0.04913 0.05191 0.05448 0.05546 Eigenvalues --- 0.05635 0.05983 0.06088 0.06717 0.07112 Eigenvalues --- 0.07214 0.08445 0.08500 0.09392 0.12514 Eigenvalues --- 0.14735 0.15626 0.15790 0.15910 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16009 Eigenvalues --- 0.16020 0.16076 0.16186 0.16751 0.18374 Eigenvalues --- 0.19156 0.20546 0.20968 0.22029 0.22182 Eigenvalues --- 0.22587 0.22943 0.23338 0.23571 0.23923 Eigenvalues --- 0.24188 0.24723 0.24958 0.24979 0.25028 Eigenvalues --- 0.25191 0.25329 0.25654 0.25833 0.26927 Eigenvalues --- 0.27140 0.28592 0.29551 0.30083 0.30445 Eigenvalues --- 0.31732 0.33397 0.34424 0.34485 0.34584 Eigenvalues --- 0.34606 0.34741 0.34837 0.34954 0.35292 Eigenvalues --- 0.35360 0.35390 0.35409 0.35434 0.35453 Eigenvalues --- 0.35656 0.35900 0.35931 0.36512 0.36930 Eigenvalues --- 0.40986 0.41209 0.41972 0.42145 0.42322 Eigenvalues --- 0.42936 0.43732 0.45368 0.46211 0.46384 Eigenvalues --- 0.46723 0.46933 0.47126 0.47275 0.47656 Eigenvalues --- 0.47874 0.48156 0.49312 0.50786 0.52361 Eigenvalues --- 0.52887 0.54015 0.54350 0.56070 0.59462 Eigenvalues --- 0.64102 0.67265 1.26404 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-6.74002650D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.26743446D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002516 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 -0.00000 0.00000 -0.00000 -0.00000 3.27922 R2 3.24077 -0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R4 2.54428 0.00000 0.00000 0.00000 0.00000 2.54428 R5 2.65515 0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.84976 0.00000 0.00000 0.00000 0.00000 1.84976 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54119 -0.00000 0.00000 0.00000 0.00000 2.54119 R9 2.72580 0.00000 0.00000 0.00000 0.00000 2.72580 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49830 -0.00000 0.00000 -0.00000 -0.00000 2.49830 R13 2.46475 -0.00000 0.00000 0.00000 0.00000 2.46475 R14 2.60059 0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 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2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 -0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65140 -0.00000 0.00000 -0.00000 -0.00000 2.65140 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64971 0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 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 1.56443 0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85047 0.00000 0.00000 0.00000 0.00000 1.85047 A3 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11243 0.00000 0.00000 0.00000 0.00000 2.11243 A5 2.25108 0.00000 0.00000 -0.00000 -0.00000 2.25108 A6 1.78642 -0.00000 0.00000 -0.00000 -0.00000 1.78642 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96125 0.00000 0.00000 -0.00000 -0.00000 1.96125 A9 2.01067 0.00000 0.00000 0.00000 0.00000 2.01067 A10 2.12146 -0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15103 -0.00000 0.00000 -0.00000 -0.00000 2.15103 A12 1.92756 0.00000 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 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90267 -0.00000 0.00000 -0.00000 -0.00000 1.90267 A17 1.86640 -0.00000 0.00000 0.00000 0.00000 1.86640 A18 1.93475 -0.00000 0.00000 -0.00000 -0.00000 1.93475 A19 1.91788 -0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89779 0.00000 0.00000 0.00000 0.00000 1.89779 A21 1.91674 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.624059D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995437 7.984307 6.706315 2 9 0 -2.014303 10.796732 2.824210 3 9 0 2.463741 9.476365 0.054279 4 8 0 1.049217 8.394195 4.507368 5 7 0 1.083031 11.160038 5.095510 6 7 0 2.108695 10.875578 5.924541 7 7 0 2.700845 12.490063 4.453929 8 7 0 -0.529430 7.361493 6.476602 9 7 0 3.814980 4.264218 11.912593 10 6 0 3.051095 11.700002 5.501659 11 6 0 1.454054 12.115005 4.224476 12 6 0 -0.144470 10.404106 5.144607 13 6 0 -0.084088 9.167659 4.204841 14 6 0 -1.387650 8.322014 4.372602 15 6 0 -1.376620 7.099750 3.447386 16 6 0 -1.519681 7.874235 5.800088 17 6 0 -2.201411 7.296728 8.061961 18 6 0 -0.888166 7.035722 7.764634 19 6 0 3.016082 4.736443 11.211059 20 6 0 0.111763 6.450623 8.664182 21 6 0 -0.089847 6.417321 10.052426 22 6 0 0.857277 5.852864 10.892013 23 6 0 2.034525 5.316012 10.349379 24 6 0 2.251839 5.351006 8.964596 25 6 0 1.295136 5.914772 8.134200 26 6 0 0.062860 9.644520 2.768860 27 6 0 1.203652 9.323512 2.033389 28 6 0 1.350574 9.800498 0.738771 29 6 0 0.394180 10.599688 0.128429 30 6 0 -0.749344 10.926287 0.851621 31 6 0 -0.894015 10.448219 2.145030 32 1 0 4.024358 11.736150 5.972248 33 1 0 0.792767 12.501752 3.462267 34 1 0 0.850017 7.941963 5.352326 35 1 0 -2.242496 8.956738 4.125399 36 1 0 -2.739542 7.104426 8.979633 37 1 0 -0.985659 6.851903 10.484659 38 1 0 0.697503 5.832443 11.965099 39 1 0 3.163796 4.934597 8.549069 40 1 0 1.454541 5.937008 7.061512 41 1 0 1.972612 8.706134 2.481042 42 1 0 0.543390 10.955663 -0.885225 43 1 0 -1.529822 11.547838 0.425536 44 1 0 -0.974931 11.057084 4.874124 45 1 0 -0.276425 10.078948 6.177754 46 1 0 -0.498364 6.482899 3.651090 47 1 0 -2.273722 6.494753 3.601386 48 1 0 -1.346464 7.412743 2.400483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893168 0.000000 3 F 8.733753 5.428514 0.000000 4 O 4.621970 4.241504 4.796037 0.000000 5 N 5.414228 3.858014 5.491368 2.827886 0.000000 6 N 5.918005 5.159204 6.045149 3.047644 1.349147 7 N 7.604125 5.268394 5.338118 4.416658 2.190415 8 N 2.553793 5.229309 7.394456 2.726991 4.351596 9 N 9.344847 12.619547 13.023514 8.918717 10.074150 10 C 7.198481 5.800248 5.912993 3.990550 2.080815 11 C 6.558976 3.965866 5.037105 3.753445 1.344739 12 C 4.052453 3.005774 5.794386 2.422953 1.442429 13 C 4.016671 2.878498 4.879949 1.405044 2.474880 14 C 2.853987 2.985705 5.900310 2.441658 3.831610 15 C 3.744814 3.802981 5.648880 2.946835 5.025150 16 C 1.735287 4.200177 7.172781 2.922451 4.250534 17 C 1.714940 6.302307 9.520370 4.940258 5.874739 18 C 2.541740 6.310401 8.754518 4.026001 5.293376 19 C 8.184113 11.505264 12.134483 7.885885 9.077401 20 C 3.979965 7.583805 9.424296 4.683524 5.988103 21 C 4.700464 8.667749 10.762969 5.996096 6.959887 22 C 6.075074 9.888238 11.539799 6.874511 7.862348 23 C 6.759603 10.151820 11.112238 6.676461 7.915877 24 C 6.290311 9.249878 9.821264 5.529392 7.076779 25 C 4.973012 7.936114 8.907059 4.400218 6.065595 26 C 5.254811 2.375976 3.627872 2.357673 2.958183 27 C 6.423555 3.626433 2.351183 2.647273 3.572669 28 C 7.602496 4.082149 1.346378 4.033711 4.571773 29 C 7.848459 3.620339 2.355936 4.946552 5.045829 30 C 6.926589 2.346917 3.614131 4.796957 4.628480 31 C 5.593939 1.355652 4.073115 3.684536 3.622254 32 H 7.993291 6.874451 6.524148 4.708078 3.122816 33 H 6.729164 3.345722 4.853813 4.246177 2.133525 34 H 4.077082 4.769214 5.746981 0.978850 3.236704 35 H 2.858963 2.265114 6.244413 3.361210 4.105457 36 H 2.451050 7.214452 10.600103 6.001613 6.793119 37 H 4.426899 8.677687 11.295087 6.499799 7.202946 38 H 6.776661 10.749600 12.580357 7.893290 8.701905 39 H 7.115660 9.692850 9.658115 5.724999 7.417059 40 H 4.911202 7.321511 7.914976 3.567311 5.593141 41 H 6.561667 4.514848 2.592999 2.248546 3.694380 42 H 8.887280 4.508544 2.599758 5.991414 6.008509 43 H 7.368512 2.559790 4.514131 5.766998 5.365263 44 H 4.108689 2.313055 6.128135 3.364916 2.072394 45 H 3.472740 3.844697 6.735619 2.717703 2.046492 46 H 4.221848 4.646607 5.538226 2.604087 5.144199 47 H 3.518555 4.379306 6.626880 3.933270 5.938441 48 H 4.646072 3.475188 4.927563 3.337889 5.216113 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428687 6.389688 0.000000 9 N 9.081754 11.159637 7.616890 0.000000 10 C 1.321598 1.358164 5.709057 9.847562 0.000000 11 C 2.203397 1.322046 5.621580 11.239038 2.086615 12 C 2.430501 3.595007 3.343635 9.958970 3.466766 13 C 3.268432 4.342380 2.936232 9.932568 4.233659 14 C 4.599308 5.839096 2.466973 10.019208 5.691048 15 C 5.704437 6.833325 3.156326 10.327279 6.707236 16 C 4.710483 6.397722 1.304290 8.879952 5.968043 17 C 5.996144 8.001297 2.305012 7.760183 7.316610 18 C 5.206881 7.320629 1.376171 6.856120 6.511094 19 C 8.152276 10.289646 6.471215 1.163350 9.004978 20 C 5.574370 7.804129 2.454857 5.389467 6.796853 21 C 6.461352 8.718333 3.724408 4.831537 7.647334 22 C 7.174223 9.428684 4.867728 3.509043 8.249714 23 C 7.105875 9.309528 5.075062 2.592283 8.080169 24 C 6.307402 8.456587 4.238824 3.509303 7.276022 25 C 5.491271 7.665172 2.858264 4.832204 6.594130 26 C 3.957179 4.230312 4.394357 11.253173 4.541227 27 C 4.285916 4.257658 5.157057 11.402375 4.592346 28 C 5.350024 4.781150 6.511978 12.711333 5.402313 29 C 6.050668 5.253967 7.185976 13.809655 6.094381 30 C 5.822841 5.227410 6.663072 13.695303 6.055148 31 C 4.845989 4.735310 5.331352 12.482860 5.328959 32 H 2.100625 2.150666 6.334744 9.547843 1.081667 33 H 3.230928 2.150416 6.103825 12.181902 3.146738 34 H 3.243115 4.991783 1.871849 8.084177 4.357740 35 H 5.084459 6.085141 3.317764 10.924887 6.118961 36 H 6.860071 8.892969 3.349006 7.722098 8.169890 37 H 6.823464 9.041508 4.065999 5.637485 8.039262 38 H 7.994561 10.234987 5.828118 3.490093 9.041222 39 H 6.580018 8.606368 4.881072 3.490952 7.420924 40 H 5.109804 7.162074 2.511457 5.648264 6.180148 41 H 4.072185 4.329056 4.902323 10.586741 4.387539 42 H 6.987812 5.959494 8.262294 14.807528 6.901805 43 H 6.627956 5.917287 7.425744 14.614052 6.839223 44 H 3.262678 3.967534 4.052628 10.891571 4.125049 45 H 2.527357 4.201094 2.745520 9.134498 3.762620 46 H 5.591150 6.853139 2.959123 9.580183 6.575821 47 H 6.617723 7.836893 3.472846 10.541524 7.685007 48 H 6.028958 6.810032 4.157513 11.270934 6.880145 11 12 13 14 15 11 C 0.000000 12 C 2.515770 0.000000 13 C 3.324623 1.554222 0.000000 14 C 4.741730 2.544915 1.562861 0.000000 15 C 5.811142 3.913761 2.553552 1.532997 0.000000 16 C 5.413851 2.953151 2.505730 1.501884 2.481029 17 C 7.162717 4.732627 4.781299 3.914689 4.691843 18 C 6.619504 4.331701 4.226561 3.661955 4.345264 19 C 10.280830 8.883317 8.850639 8.888964 9.227983 20 C 7.321064 5.299348 5.225549 4.916097 5.463663 21 C 8.295314 6.323300 6.462092 6.129645 6.763731 22 C 9.166603 7.399322 7.522786 7.323874 7.871944 23 C 9.169389 7.597786 7.555067 7.514598 7.902856 24 C 8.298005 6.772623 6.532891 6.569565 6.831064 25 C 7.331718 5.582494 5.284259 5.209777 5.523466 26 C 3.187089 2.502825 1.520208 2.534756 3.001392 27 C 3.557527 3.558764 2.529382 3.631772 3.688131 28 C 4.185426 4.691577 3.804259 4.784194 4.697682 29 C 4.494120 5.048806 4.347020 5.135730 5.138168 30 C 4.200495 4.366724 3.844402 4.425718 4.666247 31 C 3.551858 3.092123 2.557076 3.118734 3.625091 32 H 3.131246 4.454038 5.157538 6.595834 7.552596 33 H 1.080664 2.847596 3.526537 4.801368 5.821348 34 H 4.364767 2.663512 1.921354 2.472135 3.048940 35 H 4.863019 2.745063 2.170144 1.093044 2.158205 36 H 8.081069 5.685922 5.840120 4.953268 5.697661 37 H 8.534773 6.468531 6.753641 6.299211 7.052481 38 H 9.998010 8.253976 8.482697 8.257835 8.857736 39 H 8.554741 7.242272 6.880398 7.045079 7.164526 40 H 6.798267 5.117257 4.578761 4.582199 4.735964 41 H 3.863789 3.802594 2.722958 3.875166 3.838182 42 H 5.318123 6.093952 5.431341 6.189489 6.109503 43 H 4.863861 5.049452 4.694523 5.099557 5.379641 44 H 2.727858 1.090508 2.193505 2.811132 4.225805 45 H 3.309892 1.091115 2.181702 2.753218 4.188193 46 H 5.988433 4.210902 2.772400 2.166508 1.092399 47 H 6.772872 4.711506 3.507575 2.172276 1.092945 48 H 5.768979 4.233587 2.815854 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726415 6.610152 5.692775 0.000000 20 C 3.590448 2.535614 1.466761 4.226117 0.000000 21 C 4.716927 3.032163 2.500745 3.716797 1.403202 22 C 5.971898 4.410160 3.771767 2.451249 2.424116 23 C 6.314501 5.205638 4.263852 1.428933 2.797185 24 C 5.532193 4.942876 3.760028 2.451194 2.424733 25 C 4.148586 3.760434 2.481918 3.717147 1.402993 26 C 3.850544 6.217393 5.715596 10.202033 6.705087 27 C 4.868775 7.214291 6.515893 10.419009 7.308429 28 C 6.129093 8.515549 7.875195 11.751059 8.693012 29 C 6.577133 8.977058 8.523960 12.809243 9.494924 30 C 5.864791 8.201903 7.933821 12.641620 9.044844 31 C 4.514012 6.830172 6.574581 11.406407 7.713087 32 H 6.758727 7.926889 7.031327 8.801003 7.105752 33 H 5.676859 7.564031 7.156352 11.193164 8.008736 34 H 2.412581 4.131546 3.108341 7.020823 3.706415 35 H 2.121051 4.272452 4.332268 9.781110 5.694181 36 H 3.491443 1.081058 2.215521 6.611643 2.942263 37 H 4.824474 2.746887 2.727972 4.584403 2.163214 38 H 6.862374 5.077629 4.648240 2.673125 3.409001 39 H 6.175218 5.882379 4.631249 2.673439 3.409764 40 H 3.766966 4.026875 2.681386 4.593311 2.152999 41 H 4.889195 7.110243 6.236238 9.646786 6.839686 42 H 7.644925 10.048576 9.603924 13.824363 10.567539 43 H 6.510090 8.765727 8.639055 13.542078 9.826073 44 H 3.359269 5.080043 4.953173 9.799767 6.063409 45 H 2.559116 3.872539 3.486207 8.044695 4.415626 46 H 2.756284 4.797758 4.168790 8.517898 5.050188 47 H 2.702932 4.532673 4.420978 9.432964 5.596820 48 H 3.435156 5.726843 5.396879 10.189242 6.502771 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403059 0.000000 24 C 2.793546 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967965 8.999632 8.949173 7.849397 6.649541 27 C 8.626937 9.520536 9.268554 8.057365 6.989118 28 C 10.013235 10.904838 10.627426 9.395449 8.354298 29 C 10.780176 11.772916 11.622210 10.444013 9.319470 30 C 10.267450 11.363553 11.376841 10.291318 9.073651 31 C 8.911887 10.034641 10.110748 9.076588 7.823981 32 H 7.865397 8.297442 8.021027 7.270903 6.783150 33 H 9.012741 9.970606 10.030409 9.139895 8.091207 34 H 5.029793 5.920518 5.767947 4.661187 3.470801 35 H 6.797954 8.064099 8.383657 7.524505 6.151332 36 H 2.940048 4.261539 5.278858 5.290425 4.290532 37 H 1.085433 2.135516 3.390984 3.878747 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144950 1.084695 41 H 8.174243 8.951511 8.567816 7.305568 6.341046 42 H 11.858742 12.839020 12.658810 11.460801 10.359813 43 H 11.003306 12.152289 12.248383 11.207910 9.956672 44 H 7.008964 8.164305 8.484995 7.726793 6.498051 45 H 5.334360 6.431897 6.740066 6.042519 4.861876 46 H 6.414694 7.393625 7.255634 6.089183 4.861860 47 H 6.811110 7.960429 8.092331 7.110055 5.798235 48 H 7.818068 8.910432 8.888887 7.764414 6.488257 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507275 5.412192 6.187500 6.972801 7.047335 33 H 3.029414 3.508807 3.876255 3.858911 3.416968 34 H 3.192587 3.612351 4.998959 5.878808 5.632095 35 H 2.761867 4.048082 5.009125 5.062323 4.101982 36 H 7.271811 8.289960 9.586952 10.019026 9.199570 37 H 8.272343 9.073362 10.446747 11.099610 10.461925 38 H 9.975245 10.539574 11.924865 12.764222 12.310565 39 H 8.075271 8.096841 9.378994 10.520038 10.510172 40 H 5.840316 6.067403 7.410427 8.422149 8.265154 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383488 2.165420 1.084906 44 H 2.739431 3.977596 4.907966 4.960372 4.030946 45 H 3.453173 4.465096 5.683942 6.108618 5.413810 46 H 3.330037 3.685498 4.786087 5.491240 5.257729 47 H 4.009208 4.748961 5.679616 6.002468 5.433547 48 H 2.665093 3.207630 3.966947 4.283537 3.885939 31 32 33 34 35 31 C 0.000000 32 H 6.363706 0.000000 33 H 2.966032 4.162851 0.000000 34 H 4.428285 4.985639 4.936321 0.000000 35 H 2.822194 7.099961 4.713776 3.478326 0.000000 36 H 7.829350 8.731986 8.488207 5.171437 5.219358 37 H 9.082472 8.325743 9.186815 5.558667 6.815435 38 H 10.966862 9.046324 10.806798 6.942774 8.936761 39 H 9.374304 7.324049 9.421208 4.961551 8.060674 40 H 7.073792 6.435876 7.515874 2.703075 5.604249 41 H 3.371248 5.057587 4.094087 3.176231 4.531429 42 H 3.392062 7.729893 4.620960 6.934223 6.071509 43 H 2.137773 7.851777 3.940319 6.552803 4.572821 44 H 2.797359 5.163322 2.684243 3.641852 2.564909 45 H 4.096418 4.613598 3.793023 2.552823 3.055643 46 H 4.260108 7.310228 6.158673 2.615569 3.063796 47 H 4.433335 8.529891 6.745869 3.862377 2.517328 48 H 3.079623 7.764991 5.621539 3.717254 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324861 0.000000 38 H 4.726968 2.462526 0.000000 39 H 6.304201 4.963924 4.307898 0.000000 40 H 4.757351 4.302271 4.962782 2.477742 0.000000 41 H 8.185447 8.731977 9.991563 7.243228 5.377468 42 H 11.087159 12.184133 13.834810 11.494593 9.442867 43 H 9.714932 11.114580 13.068597 11.478536 9.188255 44 H 5.965950 7.011545 8.965257 8.253431 6.074716 45 H 4.771294 5.428283 7.243942 6.627412 4.575252 46 H 5.813996 6.860852 8.424722 6.308633 3.967722 47 H 5.432700 7.011855 8.900479 7.515335 5.116981 48 H 6.732083 8.111635 9.907423 8.018028 5.634591 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465626 5.956987 4.509843 0.000000 45 H 4.539654 7.164245 6.067674 1.773165 0.000000 46 H 3.523848 6.455154 6.092759 4.758791 4.400552 47 H 4.916983 6.925714 6.014406 4.911373 4.844928 48 H 3.563091 5.188421 4.586180 4.420198 4.745673 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327059 0.0737500 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8659875294 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8115810567 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= 0.000019 0.000008 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 736. Iteration 1 A*A^-1 deviation from orthogonality is 4.44D-15 for 1327 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 591. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2199 1152. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000338 -0.000002997 -0.000001834 2 9 -0.000000431 -0.000001601 -0.000000977 3 9 0.000002219 0.000002593 0.000001222 4 8 0.000000681 0.000000753 0.000000282 5 7 -0.000002054 0.000000692 0.000000732 6 7 -0.000002314 0.000001639 0.000001343 7 7 -0.000002602 0.000002129 0.000001757 8 7 0.000000264 -0.000000902 -0.000000696 9 7 0.000000084 0.000001995 0.000001189 10 6 -0.000002694 0.000002200 0.000002030 11 6 -0.000002648 0.000001042 0.000001366 12 6 -0.000001350 -0.000000402 -0.000000068 13 6 0.000000013 -0.000000024 -0.000000190 14 6 0.000000765 -0.000001330 -0.000000987 15 6 0.000002300 -0.000001054 -0.000001089 16 6 0.000000619 -0.000001726 -0.000000978 17 6 -0.000000378 -0.000002555 -0.000001596 18 6 0.000000164 -0.000001331 -0.000000922 19 6 0.000000188 0.000001369 0.000000953 20 6 0.000000013 -0.000000679 -0.000000473 21 6 -0.000000706 -0.000001043 -0.000000634 22 6 -0.000000658 -0.000000414 -0.000000130 23 6 0.000000052 0.000000709 0.000000418 24 6 0.000000780 0.000001133 0.000000538 25 6 0.000000705 0.000000435 0.000000137 26 6 0.000000512 0.000000115 0.000000046 27 6 0.000001175 0.000001235 0.000000642 28 6 0.000001313 0.000001616 0.000000861 29 6 0.000001175 0.000000864 0.000000278 30 6 0.000000458 -0.000000235 -0.000000165 31 6 0.000000087 -0.000000527 -0.000000313 32 1 -0.000002964 0.000003073 0.000002477 33 1 -0.000002291 0.000000747 0.000000825 34 1 0.000000583 0.000000370 0.000000237 35 1 0.000000332 -0.000001998 -0.000001332 36 1 -0.000000723 -0.000003158 -0.000001854 37 1 -0.000001307 -0.000001912 -0.000000946 38 1 -0.000001242 -0.000000698 -0.000000199 39 1 0.000001389 0.000001948 0.000000989 40 1 0.000001347 0.000000731 0.000000222 41 1 0.000001453 0.000001839 0.000000906 42 1 0.000001355 0.000001141 0.000000486 43 1 0.000000145 -0.000000816 -0.000000551 44 1 -0.000001835 -0.000001002 -0.000000315 45 1 -0.000001673 -0.000000614 -0.000000122 46 1 0.000002714 -0.000000433 -0.000000757 47 1 0.000002723 -0.000001947 -0.000001722 48 1 0.000002601 -0.000000970 -0.000001088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003158 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 0.000000049 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= -6.37D-12 DEPred=-1.62D-11 R= 3.92D-01 Trust test= 3.92D-01 RLast= 7.23D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 ITU= 0 -1 0 0 Eigenvalues --- 0.00224 0.00301 0.00319 0.00437 0.00738 Eigenvalues --- 0.00860 0.00981 0.01409 0.01560 0.01650 Eigenvalues --- 0.01806 0.01890 0.02045 0.02064 0.02125 Eigenvalues --- 0.02137 0.02150 0.02169 0.02179 0.02186 Eigenvalues --- 0.02196 0.02202 0.02215 0.02217 0.02226 Eigenvalues --- 0.02232 0.02242 0.02245 0.02287 0.02380 Eigenvalues --- 0.02475 0.02505 0.02546 0.03204 0.04655 Eigenvalues --- 0.04745 0.04899 0.05197 0.05476 0.05548 Eigenvalues --- 0.05635 0.05971 0.06065 0.06746 0.07120 Eigenvalues --- 0.07296 0.08456 0.08504 0.09395 0.12585 Eigenvalues --- 0.15056 0.15612 0.15792 0.15922 0.15995 Eigenvalues --- 0.15999 0.16001 0.16003 0.16008 0.16011 Eigenvalues --- 0.16019 0.16080 0.16203 0.16824 0.18420 Eigenvalues --- 0.19228 0.20434 0.21000 0.22029 0.22120 Eigenvalues --- 0.22535 0.22936 0.23359 0.23581 0.23948 Eigenvalues --- 0.24197 0.24733 0.24955 0.24993 0.25037 Eigenvalues --- 0.25209 0.25319 0.25690 0.25830 0.26935 Eigenvalues --- 0.27288 0.28530 0.29580 0.30092 0.30508 Eigenvalues --- 0.31763 0.33395 0.34424 0.34483 0.34582 Eigenvalues --- 0.34595 0.34733 0.34842 0.34960 0.35293 Eigenvalues --- 0.35361 0.35390 0.35409 0.35436 0.35453 Eigenvalues --- 0.35657 0.35901 0.35931 0.36507 0.36998 Eigenvalues --- 0.40957 0.41225 0.41988 0.42219 0.42303 Eigenvalues --- 0.42947 0.43760 0.45369 0.46270 0.46397 Eigenvalues --- 0.46712 0.46973 0.47140 0.47311 0.47695 Eigenvalues --- 0.47909 0.48252 0.49440 0.51031 0.52357 Eigenvalues --- 0.52988 0.53978 0.54375 0.55998 0.59503 Eigenvalues --- 0.64401 0.67360 1.26361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-4.28889499D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.24336970D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002579 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 0.00000 0.00000 0.00000 0.00000 3.27922 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56181 -0.00000 0.00000 0.00000 0.00000 2.56181 R4 2.54428 0.00000 0.00000 -0.00000 -0.00000 2.54428 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.84976 0.00000 0.00000 -0.00000 -0.00000 1.84976 R7 2.54952 0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54119 -0.00000 0.00000 -0.00000 -0.00000 2.54119 R9 2.72580 -0.00000 0.00000 -0.00000 -0.00000 2.72580 R10 2.49746 -0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49830 0.00000 0.00000 0.00000 0.00000 2.49830 R13 2.46475 -0.00000 0.00000 -0.00000 -0.00000 2.46475 R14 2.60059 -0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19841 -0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06076 0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70029 0.00000 0.00000 -0.00000 -0.00000 2.70029 R33 2.65167 -0.00000 0.00000 0.00000 0.00000 2.65167 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65140 -0.00000 0.00000 0.00000 0.00000 2.65140 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64971 0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 -0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 -0.00000 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 1.56443 -0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85047 0.00000 0.00000 -0.00000 -0.00000 1.85047 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11243 -0.00000 0.00000 -0.00000 -0.00000 2.11243 A5 2.25108 0.00000 0.00000 0.00000 0.00000 2.25108 A6 1.78642 0.00000 0.00000 0.00000 0.00000 1.78642 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96125 0.00000 0.00000 0.00000 0.00000 1.96125 A9 2.01067 -0.00000 0.00000 -0.00000 -0.00000 2.01067 A10 2.12146 0.00000 0.00000 -0.00000 -0.00000 2.12146 A11 2.15103 0.00000 0.00000 0.00000 0.00000 2.15103 A12 1.92756 0.00000 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 1.94258 -0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90267 0.00000 0.00000 0.00000 0.00000 1.90267 A17 1.86640 -0.00000 0.00000 -0.00000 -0.00000 1.86640 A18 1.93475 -0.00000 0.00000 0.00000 0.00000 1.93475 A19 1.91788 0.00000 0.00000 -0.00000 -0.00000 1.91787 A20 1.89779 0.00000 0.00000 0.00000 0.00000 1.89779 A21 1.91674 0.00000 0.00000 -0.00000 -0.00000 1.91674 A22 1.93029 -0.00000 0.00000 0.00000 0.00000 1.93029 A23 1.87349 -0.00000 0.00000 -0.00000 -0.00000 1.87349 A24 1.91044 0.00000 0.00000 0.00000 0.00000 1.91044 A25 1.90219 -0.00000 0.00000 0.00000 0.00000 1.90219 A26 1.93024 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A27 1.93973 -0.00000 0.00000 -0.00000 -0.00000 1.93973 A28 1.91418 0.00000 0.00000 0.00000 0.00000 1.91418 A29 1.89003 0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91406 -0.00000 0.00000 -0.00000 -0.00000 1.91405 A31 1.90935 0.00000 0.00000 -0.00000 -0.00000 1.90935 A32 1.89582 -0.00000 0.00000 -0.00000 -0.00000 1.89582 A33 1.92139 -0.00000 0.00000 -0.00000 -0.00000 1.92139 A34 1.92879 0.00000 0.00000 -0.00000 -0.00000 1.92879 A35 1.92829 0.00000 0.00000 0.00000 0.00000 1.92829 A36 1.89764 -0.00000 0.00000 0.00000 0.00000 1.89764 A37 1.89452 -0.00000 0.00000 0.00000 0.00000 1.89452 A38 1.89240 -0.00000 0.00000 0.00000 0.00000 1.89240 A39 1.98203 0.00000 0.00000 0.00000 0.00000 1.98203 A40 2.15582 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A59 2.09722 -0.00000 0.00000 -0.00000 -0.00000 2.09722 A60 2.08824 0.00000 0.00000 0.00000 0.00000 2.08824 A61 2.09302 -0.00000 0.00000 0.00000 0.00000 2.09302 A62 2.10192 -0.00000 0.00000 -0.00000 -0.00000 2.10192 A63 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A64 2.08254 0.00000 0.00000 0.00000 0.00000 2.08254 A65 2.09345 -0.00000 0.00000 -0.00000 -0.00000 2.09345 A66 2.10013 -0.00000 0.00000 0.00000 0.00000 2.10013 A67 2.13671 0.00000 0.00000 -0.00000 -0.00000 2.13671 A68 2.04572 0.00000 0.00000 0.00000 0.00000 2.04572 A69 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A70 2.08747 0.00000 0.00000 0.00000 0.00000 2.08747 A71 2.10189 0.00000 0.00000 -0.00000 -0.00000 2.10189 A72 2.07048 -0.00000 0.00000 -0.00000 -0.00000 2.07048 A73 2.07697 -0.00000 0.00000 0.00000 0.00000 2.07697 A74 2.13573 0.00000 0.00000 -0.00000 -0.00000 2.13573 A75 2.06327 -0.00000 0.00000 0.00000 0.00000 2.06327 A76 2.10042 0.00000 0.00000 -0.00000 -0.00000 2.10042 A77 2.11950 0.00000 0.00000 -0.00000 -0.00000 2.11950 A78 2.08233 0.00000 0.00000 -0.00000 -0.00000 2.08233 A79 2.11929 -0.00000 0.00000 -0.00000 -0.00000 2.11929 A80 2.08156 -0.00000 0.00000 0.00000 0.00000 2.08156 A81 2.08326 0.00000 0.00000 -0.00000 -0.00000 2.08326 A82 2.05437 -0.00000 0.00000 0.00000 0.00000 2.05437 A83 2.14550 -0.00000 0.00000 0.00000 0.00000 2.14550 A84 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14206 0.00000 0.00000 0.00000 0.00000 3.14206 D1 0.00074 -0.00000 0.00000 -0.00000 -0.00000 0.00074 D2 3.14060 -0.00000 0.00000 -0.00001 -0.00001 3.14059 D3 0.00746 0.00000 0.00000 0.00000 0.00000 0.00746 D4 -3.10984 0.00000 0.00000 -0.00000 -0.00000 -3.10984 D5 1.28385 0.00000 0.00000 0.00000 0.00000 1.28385 D6 -0.82652 -0.00000 0.00000 -0.00000 -0.00000 -0.82652 D7 -2.93370 0.00000 0.00000 0.00000 0.00000 -2.93370 D8 0.00848 -0.00000 0.00000 -0.00000 -0.00000 0.00847 D9 3.06138 -0.00000 0.00000 -0.00000 -0.00000 3.06138 D10 -0.01004 0.00000 0.00000 0.00000 0.00000 -0.01004 D11 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D12 -3.05385 0.00000 0.00000 0.00001 0.00001 -3.05385 D13 0.09595 0.00000 0.00000 0.00000 0.00000 0.09595 D14 -1.55451 -0.00000 0.00000 -0.00001 -0.00001 -1.55452 D15 2.58923 -0.00000 0.00000 -0.00002 -0.00002 2.58922 D16 0.54034 -0.00000 0.00000 -0.00002 -0.00002 0.54032 D17 1.47965 -0.00000 0.00000 -0.00001 -0.00001 1.47963 D18 -0.65980 -0.00000 0.00000 -0.00002 -0.00002 -0.65981 D19 -2.70869 -0.00000 0.00000 -0.00002 -0.00002 -2.70871 D20 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00449 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12922 D22 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D23 -3.13479 0.00000 0.00000 0.00000 0.00000 -3.13479 D24 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00667 D25 3.13966 0.00000 0.00000 0.00000 0.00000 3.13966 D26 -0.00881 0.00000 0.00000 -0.00000 -0.00000 -0.00881 D27 3.13451 0.00000 0.00000 0.00001 0.00001 3.13451 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13811 -0.00000 0.00000 0.00000 0.00000 -3.13811 D30 0.94448 -0.00000 0.00000 -0.00001 -0.00001 0.94447 D31 3.06677 -0.00000 0.00000 -0.00001 -0.00001 3.06676 D32 -1.10333 -0.00000 0.00000 -0.00001 -0.00001 -1.10334 D33 3.06534 -0.00000 0.00000 -0.00001 -0.00001 3.06533 D34 -1.09555 -0.00000 0.00000 -0.00001 -0.00001 -1.09556 D35 1.01754 -0.00000 0.00000 -0.00001 -0.00001 1.01753 D36 -1.11964 -0.00000 0.00000 -0.00001 -0.00001 -1.11965 D37 1.00265 0.00000 0.00000 -0.00001 -0.00001 1.00265 D38 3.11574 0.00000 0.00000 -0.00001 -0.00001 3.11574 D39 -1.04046 0.00000 0.00000 -0.00000 -0.00000 -1.04046 D40 1.07889 -0.00000 0.00000 -0.00000 -0.00000 1.07889 D41 -3.13813 0.00000 0.00000 -0.00000 -0.00000 -3.13813 D42 3.12862 -0.00000 0.00000 -0.00000 -0.00000 3.12861 D43 -1.03522 -0.00000 0.00000 -0.00000 -0.00000 -1.03522 D44 1.03095 0.00000 0.00000 -0.00000 -0.00000 1.03095 D45 1.03260 -0.00000 0.00000 -0.00000 -0.00000 1.03260 D46 -3.13124 -0.00000 0.00000 -0.00000 -0.00000 -3.13124 D47 -1.06506 -0.00000 0.00000 -0.00000 -0.00000 -1.06507 D48 -0.03453 -0.00000 0.00000 0.00000 0.00000 -0.03452 D49 -3.13706 -0.00000 0.00000 0.00000 0.00000 -3.13706 D50 2.04049 -0.00000 0.00000 0.00000 0.00000 2.04050 D51 -1.06204 -0.00000 0.00000 0.00000 0.00000 -1.06204 D52 -2.14175 0.00000 0.00000 0.00001 0.00001 -2.14174 D53 1.03891 0.00000 0.00000 0.00000 0.00000 1.03891 D54 1.00596 0.00000 0.00000 -0.00000 -0.00000 1.00596 D55 3.10245 0.00000 0.00000 -0.00000 -0.00000 3.10245 D56 -1.08632 0.00000 0.00000 -0.00000 -0.00000 -1.08632 D57 -1.11346 -0.00000 0.00000 -0.00000 -0.00000 -1.11346 D58 0.98303 -0.00000 0.00000 -0.00000 -0.00000 0.98303 D59 3.07745 -0.00000 0.00000 -0.00000 -0.00000 3.07744 D60 3.09214 0.00000 0.00000 -0.00000 -0.00000 3.09214 D61 -1.09455 0.00000 0.00000 -0.00000 -0.00000 -1.09455 D62 0.99986 0.00000 0.00000 -0.00000 -0.00000 0.99986 D63 2.33845 0.00000 0.00000 0.00001 0.00001 2.33846 D64 -0.80504 0.00000 0.00000 0.00001 0.00001 -0.80503 D65 -1.81003 0.00000 0.00000 0.00001 0.00001 -1.81002 D66 1.32967 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0.03241 D103 0.00100 -0.00000 0.00000 0.00000 0.00000 0.00100 D104 3.13693 0.00000 0.00000 0.00000 0.00000 3.13693 D105 -0.02773 0.00000 0.00000 0.00000 0.00000 -0.02773 D106 3.10241 0.00000 0.00000 0.00000 0.00000 3.10241 D107 -3.13141 0.00000 0.00000 -0.00000 -0.00000 -3.13141 D108 -0.00128 0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.13922 0.00000 0.00000 0.00000 0.00000 3.13922 D110 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D111 0.00334 -0.00000 0.00000 0.00000 0.00000 0.00334 D112 -3.13584 -0.00000 0.00000 -0.00000 -0.00000 -3.13584 D113 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D114 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D115 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 D116 3.14016 0.00000 0.00000 0.00000 0.00000 3.14016 D117 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D120 0.00010 -0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13079 0.00000 0.00000 0.00000 0.00000 3.13079 D122 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000156 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.316673D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995443 7.984298 6.706313 2 9 0 -2.014303 10.796744 2.824213 3 9 0 2.463724 9.476345 0.054268 4 8 0 1.049214 8.394199 4.507366 5 7 0 1.083040 11.160033 5.095513 6 7 0 2.108691 10.875574 5.924561 7 7 0 2.700877 12.490032 4.453932 8 7 0 -0.529430 7.361502 6.476604 9 7 0 3.814989 4.264237 11.912594 10 6 0 3.051106 11.699981 5.501677 11 6 0 1.454084 12.114986 4.224472 12 6 0 -0.144467 10.404112 5.144606 13 6 0 -0.084091 9.167665 4.204840 14 6 0 -1.387654 8.322022 4.372605 15 6 0 -1.376629 7.099758 3.447387 16 6 0 -1.519682 7.874241 5.800090 17 6 0 -2.201416 7.296717 8.061958 18 6 0 -0.888168 7.035722 7.764634 19 6 0 3.016089 4.736459 11.211061 20 6 0 0.111763 6.450626 8.664182 21 6 0 -0.089866 6.417286 10.052422 22 6 0 0.857260 5.852833 10.892010 23 6 0 2.034530 5.316024 10.349379 24 6 0 2.251862 5.351055 8.964600 25 6 0 1.295157 5.914816 8.134204 26 6 0 0.062855 9.644522 2.768858 27 6 0 1.203642 9.323505 2.033383 28 6 0 1.350561 9.800486 0.738763 29 6 0 0.394169 10.599680 0.128423 30 6 0 -0.749350 10.926288 0.851618 31 6 0 -0.894019 10.448224 2.145029 32 1 0 4.024364 11.736124 5.972277 33 1 0 0.792810 12.501730 3.462251 34 1 0 0.850014 7.941969 5.352324 35 1 0 -2.242499 8.956748 4.125404 36 1 0 -2.739550 7.104408 8.979626 37 1 0 -0.985695 6.851834 10.484654 38 1 0 0.697471 5.832382 11.965092 39 1 0 3.163836 4.934679 8.549076 40 1 0 1.454576 5.937080 7.061519 41 1 0 1.972600 8.706124 2.481035 42 1 0 0.543377 10.955651 -0.885234 43 1 0 -1.529827 11.547841 0.425534 44 1 0 -0.974923 11.057097 4.874120 45 1 0 -0.276427 10.078955 6.177752 46 1 0 -0.498372 6.482907 3.651088 47 1 0 -2.273730 6.494762 3.601391 48 1 0 -1.346476 7.412752 2.400484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893178 0.000000 3 F 8.733751 5.428514 0.000000 4 O 4.621973 4.241504 4.796036 0.000000 5 N 5.414240 3.858020 5.491380 2.827879 0.000000 6 N 5.918006 5.159210 6.045183 3.047648 1.349147 7 N 7.604138 5.268409 5.338127 4.416638 2.190415 8 N 2.553793 5.229311 7.394453 2.726991 4.351588 9 N 9.344848 12.619547 13.023513 8.918717 10.074132 10 C 7.198486 5.800260 5.913023 3.990541 2.080815 11 C 6.558994 3.965878 5.037103 3.753426 1.344739 12 C 4.052467 3.005772 5.794390 2.422953 1.442429 13 C 4.016677 2.878498 4.879949 1.405044 2.474879 14 C 2.853986 2.985708 5.900306 2.441658 3.831610 15 C 3.744806 3.802982 5.648870 2.946836 5.025149 16 C 1.735287 4.200181 7.172778 2.922451 4.250532 17 C 1.714940 6.302315 9.520368 4.940262 5.874748 18 C 2.541740 6.310406 8.754517 4.026004 5.293375 19 C 8.184114 11.505264 12.134482 7.885885 9.077384 20 C 3.979965 7.583807 9.424294 4.683526 5.988097 21 C 4.700463 8.667763 10.762981 5.996110 6.959907 22 C 6.075074 9.888249 11.539810 6.874523 7.862361 23 C 6.759604 10.151821 11.112237 6.676461 7.915863 24 C 6.290313 9.249867 9.821249 5.529379 7.076737 25 C 4.973014 7.936104 8.907043 4.400203 6.065553 26 C 5.254815 2.375976 3.627872 2.357673 2.958189 27 C 6.423556 3.626432 2.351183 2.647272 3.572677 28 C 7.602496 4.082149 1.346378 4.033711 4.571784 29 C 7.848461 3.620339 2.355936 4.946551 5.045842 30 C 6.926593 2.346917 3.614131 4.796957 4.628492 31 C 5.593945 1.355652 4.073115 3.684536 3.622263 32 H 7.993291 6.874463 6.524188 4.708073 3.122816 33 H 6.729190 3.345737 4.853788 4.246154 2.133525 34 H 4.077084 4.769214 5.746979 0.978850 3.236695 35 H 2.858964 2.265118 6.244411 3.361210 4.105459 36 H 2.451049 7.214461 10.600102 6.001617 6.793131 37 H 4.426897 8.677713 11.295110 6.499824 7.202991 38 H 6.776659 10.749618 12.580376 7.893308 8.701934 39 H 7.115663 9.692831 9.658088 5.724974 7.416997 40 H 4.911205 7.321490 7.914945 3.567275 5.593073 41 H 6.561666 4.514848 2.592999 2.248545 3.694386 42 H 8.887281 4.508544 2.599758 5.991413 6.008522 43 H 7.368518 2.559790 4.514131 5.766997 5.365275 44 H 4.108713 2.313053 6.128135 3.364916 2.072395 45 H 3.472752 3.844692 6.735624 2.717704 2.046491 46 H 4.221841 4.646607 5.538213 2.604087 5.144195 47 H 3.518541 4.379310 6.626869 3.933270 5.938440 48 H 4.646065 3.475189 4.927553 3.337891 5.216114 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428673 6.389672 0.000000 9 N 9.081728 11.159596 7.616890 0.000000 10 C 1.321598 1.358164 5.709039 9.847521 0.000000 11 C 2.203397 1.322046 5.621570 11.239011 2.086615 12 C 2.430500 3.595007 3.343635 9.958967 3.466765 13 C 3.268438 4.342375 2.936232 9.932567 4.233659 14 C 4.599307 5.839093 2.466974 10.019210 5.691045 15 C 5.704440 6.833318 3.156328 10.327284 6.707234 16 C 4.710476 6.397717 1.304290 8.879952 5.968035 17 C 5.996142 8.001303 2.305012 7.760185 7.316608 18 C 5.206871 7.320621 1.376171 6.856121 6.511080 19 C 8.152250 10.289608 6.471216 1.163350 9.004939 20 C 5.574354 7.804111 2.454857 5.389468 6.796831 21 C 6.461364 8.718347 3.724411 4.831537 7.647343 22 C 7.174229 9.428689 4.867731 3.509043 8.249714 23 C 7.105851 9.309495 5.075063 2.592283 8.080133 24 C 6.307349 8.456520 4.238822 3.509303 7.275953 25 C 5.491219 7.665110 2.858261 4.832204 6.594064 26 C 3.957196 4.230315 4.394356 11.253173 4.541240 27 C 4.285942 4.257659 5.157055 11.402375 4.592366 28 C 5.350054 4.781160 6.511976 12.711332 5.402341 29 C 6.050696 5.253985 7.185975 13.809654 6.094410 30 C 5.822862 5.227430 6.663072 13.695302 6.055172 31 C 4.846004 4.735323 5.331352 12.482859 5.328976 32 H 2.100625 2.150666 6.334723 9.547790 1.081667 33 H 3.230928 2.150416 6.103818 12.181878 3.146738 34 H 3.243110 4.991761 1.871848 8.084178 4.357725 35 H 5.084459 6.085146 3.317764 10.924887 6.118963 36 H 6.860070 8.892980 3.349007 7.722101 8.169891 37 H 6.823500 9.041553 4.066006 5.637484 8.039300 38 H 7.994583 10.235011 5.828122 3.490093 9.041242 39 H 6.579943 8.606270 4.881068 3.490952 7.420826 40 H 5.109723 7.161980 2.511451 5.648263 6.180052 41 H 4.072212 4.329049 4.902320 10.586740 4.387554 42 H 6.987841 5.959515 8.262292 14.807527 6.901837 43 H 6.627975 5.917311 7.425744 14.614051 6.839248 44 H 3.262675 3.967539 4.052634 10.891571 4.125049 45 H 2.527350 4.201094 2.745519 9.134497 3.762616 46 H 5.591152 6.853124 2.959128 9.580191 6.575814 47 H 6.617723 7.836888 3.472848 10.541530 7.685003 48 H 6.028966 6.810028 4.157516 11.270941 6.880149 11 12 13 14 15 11 C 0.000000 12 C 2.515771 0.000000 13 C 3.324616 1.554222 0.000000 14 C 4.741729 2.544916 1.562860 0.000000 15 C 5.811136 3.913761 2.553552 1.532997 0.000000 16 C 5.413851 2.953155 2.505731 1.501884 2.481028 17 C 7.162730 4.732641 4.781304 3.914689 4.691837 18 C 6.619503 4.331708 4.226565 3.661955 4.345263 19 C 10.280805 8.883315 8.850639 8.888965 9.227989 20 C 7.321054 5.299352 5.225551 4.916097 5.463665 21 C 8.295335 6.323324 6.462107 6.129650 6.763728 22 C 9.166615 7.399342 7.522798 7.323878 7.871943 23 C 9.169368 7.597785 7.555068 7.514600 7.902861 24 C 8.297954 6.772602 6.532878 6.569563 6.831072 25 C 7.331669 5.582472 5.284245 5.209774 5.523475 26 C 3.187087 2.502826 1.520208 2.534755 3.001389 27 C 3.557521 3.558766 2.529382 3.631769 3.688124 28 C 4.185427 4.691580 3.804259 4.784191 4.697674 29 C 4.494128 5.048808 4.347020 5.135728 5.138162 30 C 4.200507 4.366725 3.844402 4.425718 4.666243 31 C 3.551867 3.092124 2.557076 3.118734 3.625090 32 H 3.131246 4.454038 5.157540 6.595831 7.552594 33 H 1.080664 2.847597 3.526526 4.801367 5.821339 34 H 4.364748 2.663511 1.921354 2.472135 3.048941 35 H 4.863025 2.745063 2.170143 1.093044 2.158205 36 H 8.081086 5.685937 5.840126 4.953267 5.697653 37 H 8.534821 6.468575 6.753667 6.299220 7.052476 38 H 9.998039 8.254006 8.482715 8.257840 8.857733 39 H 8.554664 7.242236 6.880376 7.045074 7.164539 40 H 6.798189 5.117214 4.578732 4.582192 4.735979 41 H 3.863777 3.802597 2.722959 3.875162 3.838174 42 H 5.318132 6.093955 5.431341 6.189486 6.109495 43 H 4.863877 5.049453 4.694523 5.099557 5.379638 44 H 2.727865 1.090508 2.193506 2.811138 4.225809 45 H 3.309894 1.091115 2.181702 2.753215 4.188191 46 H 5.988420 4.210902 2.772399 2.166508 1.092399 47 H 6.772869 4.711506 3.507575 2.172276 1.092945 48 H 5.768975 4.233587 2.815854 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726415 6.610153 5.692775 0.000000 20 C 3.590448 2.535615 1.466761 4.226117 0.000000 21 C 4.716929 3.032160 2.500745 3.716796 1.403202 22 C 5.971900 4.410159 3.771767 2.451249 2.424116 23 C 6.314502 5.205639 4.263852 1.428932 2.797185 24 C 5.532191 4.942879 3.760028 2.451194 2.424734 25 C 4.148584 3.760438 2.481918 3.717147 1.402993 26 C 3.850544 6.217397 5.715598 10.202032 6.705089 27 C 4.868773 7.214292 6.515893 10.419008 7.308429 28 C 6.129091 8.515550 7.875195 11.751058 8.693012 29 C 6.577131 8.977060 8.523961 12.809242 9.494924 30 C 5.864791 8.201907 7.933824 12.641620 9.044845 31 C 4.514013 6.830178 6.574584 11.406407 7.713089 32 H 6.758716 7.926881 7.031308 8.800953 7.105723 33 H 5.676863 7.564051 7.156356 11.193143 8.008732 34 H 2.412580 4.131549 3.108344 7.020823 3.706416 35 H 2.121051 4.272452 4.332268 9.781110 5.694181 36 H 3.491442 1.081058 2.215522 6.611646 2.942264 37 H 4.824479 2.746881 2.727973 4.584403 2.163215 38 H 6.862376 5.077626 4.648240 2.673125 3.409001 39 H 6.175216 5.882383 4.631249 2.673440 3.409764 40 H 3.766963 4.026881 2.681387 4.593311 2.152999 41 H 4.889192 7.110242 6.236237 9.646785 6.839686 42 H 7.644923 10.048578 9.603925 13.824362 10.567539 43 H 6.510092 8.765732 8.639058 13.542077 9.826075 44 H 3.359279 5.080064 4.953186 9.799768 6.063417 45 H 2.559116 3.872552 3.486214 8.044695 4.415631 46 H 2.756284 4.797752 4.168790 8.517905 5.050190 47 H 2.702930 4.532662 4.420974 9.432969 5.596819 48 H 3.435155 5.726838 5.396878 10.189248 6.502773 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411228 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967979 8.999644 8.949174 7.849385 6.649527 27 C 8.626950 9.520547 9.268553 8.057351 6.989103 28 C 10.013248 10.904849 10.627425 9.395434 8.354283 29 C 10.780189 11.772927 11.622210 10.443999 9.319456 30 C 10.267464 11.363565 11.376841 10.291306 9.073638 31 C 8.911901 10.034653 10.110748 9.076577 7.823969 32 H 7.865399 8.297435 8.020982 7.270823 6.783076 33 H 9.012765 9.970622 10.030393 9.139849 8.091164 34 H 5.029807 5.920529 5.767948 4.661175 3.470786 35 H 6.797959 8.064103 8.383658 7.524502 6.151328 36 H 2.940043 4.261537 5.278861 5.290432 4.290539 37 H 1.085433 2.135515 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144949 1.084694 41 H 8.174256 8.951522 8.567815 7.305553 6.341029 42 H 11.858755 12.839032 12.658809 11.460787 10.359799 43 H 11.003320 12.152301 12.248383 11.207898 9.956661 44 H 7.008993 8.164328 8.484998 7.726777 6.498035 45 H 5.334388 6.431919 6.740067 6.042500 4.861855 46 H 6.414692 7.393625 7.255640 6.089195 4.861872 47 H 6.811100 7.960421 8.092335 7.110068 5.798249 48 H 7.818067 8.910433 8.888892 7.764422 6.488264 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507291 5.412217 6.187535 6.972836 7.047363 33 H 3.029401 3.508783 3.876234 3.858901 3.416969 34 H 3.192586 3.612349 4.998958 5.878807 5.632094 35 H 2.761867 4.048081 5.009123 5.062322 4.101982 36 H 7.271815 8.289961 9.586953 10.019028 9.199575 37 H 8.272368 9.073386 10.446771 11.099635 10.461951 38 H 9.975263 10.539592 11.924884 12.764242 12.310584 39 H 8.075248 8.096815 9.378968 10.520014 10.510150 40 H 5.840288 6.067372 7.410397 8.422121 8.265129 41 H 2.147221 1.082981 2.149436 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383489 2.165420 1.084906 44 H 2.739431 3.977597 4.907966 4.960371 4.030945 45 H 3.453173 4.465099 5.683946 6.108620 5.413809 46 H 3.330032 3.685488 4.786076 5.491231 5.257723 47 H 4.009205 4.748953 5.679607 6.002462 5.433545 48 H 2.665091 3.207623 3.966939 4.283529 3.885934 31 32 33 34 35 31 C 0.000000 32 H 6.363725 0.000000 33 H 2.966032 4.162851 0.000000 34 H 4.428285 4.985624 4.936302 0.000000 35 H 2.822195 7.099961 4.713786 3.478326 0.000000 36 H 7.829356 8.731980 8.488232 5.171441 5.219358 37 H 9.082498 8.325775 9.186868 5.558689 6.815444 38 H 10.966881 9.046337 10.806832 6.942790 8.936767 39 H 9.374283 7.323937 9.421137 4.961530 8.060668 40 H 7.073768 6.435773 7.515803 2.703039 5.604242 41 H 3.371248 5.057609 4.094059 3.176230 4.531426 42 H 3.392061 7.729933 4.620952 6.934222 6.071508 43 H 2.137773 7.851805 3.940329 6.552802 4.572823 44 H 2.797357 5.163322 2.684254 3.641853 2.564916 45 H 4.096417 4.613593 3.793027 2.552824 3.055637 46 H 4.260105 7.310222 6.158656 2.615571 3.063796 47 H 4.433335 8.529887 6.745865 3.862377 2.517328 48 H 3.079621 7.764997 5.621529 3.717257 2.482363 36 37 38 39 40 36 H 0.000000 37 H 2.324846 0.000000 38 H 4.726962 2.462525 0.000000 39 H 6.304209 4.963924 4.307899 0.000000 40 H 4.757361 4.302272 4.962781 2.477741 0.000000 41 H 8.185447 8.731999 9.991581 7.243201 5.377434 42 H 11.087161 12.184158 13.834829 11.494568 9.442840 43 H 9.714938 11.114605 13.068616 11.478515 9.188232 44 H 5.965973 7.011593 8.965290 8.253400 6.074681 45 H 4.771310 5.428331 7.243975 6.627379 4.575210 46 H 5.813989 6.860847 8.424719 6.308650 3.967742 47 H 5.432686 7.011836 8.900466 7.515356 5.117008 48 H 6.732075 8.111633 9.907422 8.018038 5.634603 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465626 5.956986 4.509841 0.000000 45 H 4.539659 7.164247 6.067672 1.773165 0.000000 46 H 3.523836 6.455145 6.092754 4.758794 4.400551 47 H 4.916975 6.925707 6.014405 4.911379 4.844925 48 H 3.563084 5.188412 4.586176 4.420201 4.745671 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327057 0.0737501 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8659412365 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8115347857 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.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 3.77D-15 for 2804. Iteration 1 A*A^-1 deviation from orthogonality is 3.50D-15 for 1327 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2804. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 2942 2765. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000181 -0.000003031 -0.000001896 2 9 -0.000000395 -0.000001634 -0.000000976 3 9 0.000002212 0.000002620 0.000001225 4 8 0.000000644 0.000000772 0.000000253 5 7 -0.000002140 0.000001230 0.000000828 6 7 -0.000001920 0.000001188 0.000001238 7 7 -0.000003059 0.000002360 0.000001890 8 7 0.000000289 -0.000000775 -0.000000615 9 7 0.000000079 0.000002000 0.000001189 10 6 -0.000002772 0.000002145 0.000002135 11 6 -0.000002301 0.000000818 0.000000955 12 6 -0.000001545 -0.000000567 0.000000001 13 6 0.000000273 -0.000000031 -0.000000213 14 6 0.000000740 -0.000001326 -0.000000860 15 6 0.000002311 -0.000001052 -0.000001039 16 6 0.000000332 -0.000001726 -0.000001206 17 6 -0.000000415 -0.000002459 -0.000001645 18 6 0.000000070 -0.000001522 -0.000000824 19 6 0.000000196 0.000001353 0.000000933 20 6 0.000000031 -0.000000657 -0.000000339 21 6 -0.000000709 -0.000001034 -0.000000681 22 6 -0.000000486 -0.000000440 -0.000000167 23 6 -0.000000104 0.000000783 0.000000480 24 6 0.000000756 0.000001094 0.000000527 25 6 0.000000809 0.000000373 0.000000157 26 6 0.000000467 0.000000211 0.000000039 27 6 0.000001291 0.000001257 0.000000497 28 6 0.000001281 0.000001568 0.000000958 29 6 0.000001175 0.000000886 0.000000260 30 6 0.000000532 -0.000000238 -0.000000250 31 6 -0.000000043 -0.000000504 -0.000000252 32 1 -0.000002973 0.000003097 0.000002479 33 1 -0.000002247 0.000000687 0.000000913 34 1 0.000000589 0.000000365 0.000000345 35 1 0.000000334 -0.000001948 -0.000001336 36 1 -0.000000630 -0.000003153 -0.000001843 37 1 -0.000001302 -0.000001862 -0.000000963 38 1 -0.000001225 -0.000000677 -0.000000222 39 1 0.000001370 0.000001917 0.000001003 40 1 0.000001314 0.000000698 0.000000201 41 1 0.000001432 0.000001855 0.000000906 42 1 0.000001351 0.000001142 0.000000503 43 1 0.000000133 -0.000000815 -0.000000549 44 1 -0.000001864 -0.000001010 -0.000000394 45 1 -0.000001709 -0.000000574 -0.000000038 46 1 0.000002700 -0.000000441 -0.000000774 47 1 0.000002710 -0.000001973 -0.000001742 48 1 0.000002598 -0.000000971 -0.000001091 ------------------------------------------------------------------- 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 0.000000233 RMS 0.000000052 Search for a local minimum. Step number 25 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 25 DE= -6.82D-12 DEPred=-1.32D-11 R= 5.18D-01 Trust test= 5.18D-01 RLast= 7.83D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 ITU= 1 0 -1 0 0 Eigenvalues --- 0.00229 0.00308 0.00335 0.00460 0.00675 Eigenvalues --- 0.00873 0.00979 0.01466 0.01547 0.01648 Eigenvalues --- 0.01806 0.01893 0.02043 0.02064 0.02125 Eigenvalues --- 0.02136 0.02147 0.02169 0.02178 0.02185 Eigenvalues --- 0.02196 0.02203 0.02215 0.02218 0.02225 Eigenvalues --- 0.02232 0.02242 0.02245 0.02284 0.02371 Eigenvalues --- 0.02480 0.02507 0.02614 0.03201 0.04659 Eigenvalues --- 0.04745 0.04899 0.05198 0.05450 0.05547 Eigenvalues --- 0.05635 0.05977 0.06070 0.06724 0.07151 Eigenvalues --- 0.07247 0.08460 0.08500 0.09375 0.12546 Eigenvalues --- 0.14796 0.15650 0.15799 0.15919 0.15994 Eigenvalues --- 0.15999 0.16001 0.16003 0.16007 0.16010 Eigenvalues --- 0.16017 0.16084 0.16204 0.16779 0.18405 Eigenvalues --- 0.19179 0.20500 0.21056 0.22027 0.22152 Eigenvalues --- 0.22549 0.22937 0.23347 0.23594 0.23945 Eigenvalues --- 0.24204 0.24725 0.24964 0.24990 0.25037 Eigenvalues --- 0.25191 0.25332 0.25721 0.25836 0.27066 Eigenvalues --- 0.27142 0.28536 0.29566 0.30106 0.30465 Eigenvalues --- 0.31647 0.33421 0.34421 0.34487 0.34560 Eigenvalues --- 0.34597 0.34745 0.34845 0.34955 0.35293 Eigenvalues --- 0.35360 0.35391 0.35412 0.35435 0.35455 Eigenvalues --- 0.35657 0.35903 0.35929 0.36514 0.37004 Eigenvalues --- 0.40839 0.41242 0.42055 0.42167 0.42316 Eigenvalues --- 0.42915 0.43732 0.45369 0.46285 0.46369 Eigenvalues --- 0.46702 0.46965 0.47155 0.47291 0.47681 Eigenvalues --- 0.47933 0.48216 0.49399 0.50947 0.52368 Eigenvalues --- 0.52970 0.53991 0.54439 0.55992 0.59540 Eigenvalues --- 0.64144 0.67248 1.26293 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-4.43794052D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.28575322D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001923 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 -0.00000 0.00000 -0.00000 -0.00000 3.27922 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R4 2.54428 0.00000 0.00000 0.00000 0.00000 2.54429 R5 2.65515 0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.84976 0.00000 0.00000 0.00000 0.00000 1.84976 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54119 -0.00000 0.00000 -0.00000 -0.00000 2.54119 R9 2.72580 0.00000 0.00000 0.00000 0.00000 2.72580 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49830 -0.00000 0.00000 -0.00000 -0.00000 2.49830 R13 2.46475 -0.00000 0.00000 0.00000 0.00000 2.46475 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06555 0.00000 0.00000 -0.00000 -0.00000 2.06555 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70029 0.00000 0.00000 0.00000 0.00000 2.70029 R33 2.65167 -0.00000 0.00000 -0.00000 -0.00000 2.65167 R34 2.65127 0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65140 -0.00000 0.00000 -0.00000 -0.00000 2.65140 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64971 -0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 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 1.56443 -0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85047 0.00000 0.00000 0.00000 0.00000 1.85047 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11243 0.00000 0.00000 0.00000 0.00000 2.11243 A5 2.25108 -0.00000 0.00000 -0.00000 -0.00000 2.25108 A6 1.78642 -0.00000 0.00000 -0.00000 -0.00000 1.78642 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96125 0.00000 0.00000 0.00000 0.00000 1.96125 A9 2.01067 -0.00000 0.00000 0.00000 0.00000 2.01067 A10 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15103 -0.00000 0.00000 -0.00000 -0.00000 2.15103 A12 1.92756 0.00000 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 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90267 -0.00000 0.00000 -0.00000 -0.00000 1.90267 A17 1.86640 -0.00000 0.00000 0.00000 0.00000 1.86640 A18 1.93475 -0.00000 0.00000 -0.00000 -0.00000 1.93475 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89779 0.00000 0.00000 0.00000 0.00000 1.89779 A21 1.91674 0.00000 0.00000 0.00000 0.00000 1.91674 A22 1.93029 0.00000 0.00000 -0.00000 -0.00000 1.93029 A23 1.87349 -0.00000 0.00000 0.00000 0.00000 1.87349 A24 1.91044 -0.00000 0.00000 -0.00000 -0.00000 1.91044 A25 1.90219 0.00000 0.00000 -0.00000 -0.00000 1.90219 A26 1.93023 0.00000 0.00000 0.00000 0.00000 1.93024 A27 1.93973 0.00000 0.00000 -0.00000 -0.00000 1.93973 A28 1.91418 0.00000 0.00000 -0.00000 -0.00000 1.91418 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91405 -0.00000 0.00000 0.00000 0.00000 1.91406 A31 1.90935 0.00000 0.00000 0.00000 0.00000 1.90935 A32 1.89582 -0.00000 0.00000 0.00000 0.00000 1.89582 A33 1.92139 0.00000 0.00000 0.00000 0.00000 1.92139 A34 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A35 1.92829 0.00000 0.00000 -0.00000 -0.00000 1.92829 A36 1.89764 -0.00000 0.00000 -0.00000 -0.00000 1.89764 A37 1.89452 -0.00000 0.00000 -0.00000 -0.00000 1.89452 A38 1.89240 -0.00000 0.00000 -0.00000 -0.00000 1.89240 A39 1.98203 -0.00000 0.00000 -0.00000 -0.00000 1.98203 A40 2.15581 0.00000 0.00000 0.00000 0.00000 2.15582 A41 2.14534 0.00000 0.00000 -0.00000 -0.00000 2.14534 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10815 0.00000 0.00000 0.00000 0.00000 2.10815 A44 2.24822 -0.00000 0.00000 -0.00000 -0.00000 2.24822 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08372 0.00000 0.00000 0.00000 0.00000 2.08372 A47 2.20894 0.00000 0.00000 -0.00000 -0.00000 2.20894 A48 2.11562 -0.00000 0.00000 -0.00000 -0.00000 2.11562 A49 2.08943 0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07813 -0.00000 0.00000 0.00000 0.00000 2.07813 A51 2.10696 -0.00000 0.00000 -0.00000 -0.00000 2.10696 A52 2.09791 -0.00000 0.00000 -0.00000 -0.00000 2.09791 A53 2.07814 0.00000 0.00000 0.00000 0.00000 2.07814 A54 2.08860 0.00000 0.00000 -0.00000 -0.00000 2.08860 A55 2.10152 -0.00000 0.00000 -0.00000 -0.00000 2.10152 A56 2.09302 -0.00000 0.00000 0.00000 0.00000 2.09302 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09348 -0.00000 0.00000 -0.00000 -0.00000 2.09348 A59 2.09722 0.00000 0.00000 0.00000 0.00000 2.09722 A60 2.08824 0.00000 0.00000 -0.00000 -0.00000 2.08824 A61 2.09302 -0.00000 0.00000 -0.00000 -0.00000 2.09302 A62 2.10192 0.00000 0.00000 0.00000 0.00000 2.10192 A63 2.10717 -0.00000 0.00000 -0.00000 -0.00000 2.10717 A64 2.08254 -0.00000 0.00000 -0.00000 -0.00000 2.08254 A65 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A66 2.10013 0.00000 0.00000 -0.00000 -0.00000 2.10013 A67 2.13671 -0.00000 0.00000 0.00000 0.00000 2.13671 A68 2.04572 0.00000 0.00000 0.00000 0.00000 2.04572 A69 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A70 2.08747 0.00000 0.00000 -0.00000 -0.00000 2.08747 A71 2.10189 0.00000 0.00000 0.00000 0.00000 2.10189 A72 2.07048 -0.00000 0.00000 0.00000 0.00000 2.07048 A73 2.07697 -0.00000 0.00000 -0.00000 -0.00000 2.07697 A74 2.13573 0.00000 0.00000 0.00000 0.00000 2.13573 A75 2.06327 -0.00000 0.00000 -0.00000 -0.00000 2.06327 A76 2.10042 0.00000 0.00000 0.00000 0.00000 2.10042 A77 2.11950 0.00000 0.00000 0.00000 0.00000 2.11950 A78 2.08233 0.00000 0.00000 0.00000 0.00000 2.08233 A79 2.11929 -0.00000 0.00000 0.00000 0.00000 2.11929 A80 2.08156 -0.00000 0.00000 -0.00000 -0.00000 2.08156 A81 2.08326 0.00000 0.00000 0.00000 0.00000 2.08326 A82 2.05437 0.00000 0.00000 -0.00000 -0.00000 2.05437 A83 2.14550 -0.00000 0.00000 -0.00000 -0.00000 2.14550 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14206 0.00000 0.00000 -0.00000 -0.00000 3.14206 D1 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D2 3.14059 0.00000 0.00000 0.00000 0.00000 3.14060 D3 0.00746 -0.00000 0.00000 -0.00000 -0.00000 0.00746 D4 -3.10984 -0.00000 0.00000 0.00000 0.00000 -3.10984 D5 1.28385 -0.00000 0.00000 0.00000 0.00000 1.28385 D6 -0.82652 0.00000 0.00000 0.00000 0.00000 -0.82652 D7 -2.93370 -0.00000 0.00000 -0.00000 -0.00000 -2.93370 D8 0.00847 0.00000 0.00000 0.00000 0.00000 0.00848 D9 3.06138 0.00000 0.00000 0.00000 0.00000 3.06138 D10 -0.01004 -0.00000 0.00000 -0.00001 -0.00001 -0.01004 D11 3.13976 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.026713D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995439 7.984304 6.706315 2 9 0 -2.014303 10.796734 2.824211 3 9 0 2.463738 9.476360 0.054278 4 8 0 1.049216 8.394196 4.507368 5 7 0 1.083033 11.160038 5.095509 6 7 0 2.108696 10.875577 5.924542 7 7 0 2.700851 12.490058 4.453926 8 7 0 -0.529430 7.361495 6.476603 9 7 0 3.814982 4.264221 11.912593 10 6 0 3.051098 11.699998 5.501658 11 6 0 1.454060 12.115001 4.224472 12 6 0 -0.144469 10.404108 5.144607 13 6 0 -0.084088 9.167661 4.204842 14 6 0 -1.387651 8.322017 4.372604 15 6 0 -1.376623 7.099753 3.447387 16 6 0 -1.519681 7.874237 5.800090 17 6 0 -2.201413 7.296725 8.061961 18 6 0 -0.888167 7.035721 7.764635 19 6 0 3.016083 4.736446 11.211060 20 6 0 0.111762 6.450623 8.664183 21 6 0 -0.089853 6.417310 10.052425 22 6 0 0.857272 5.852853 10.892013 23 6 0 2.034526 5.316014 10.349379 24 6 0 2.251845 5.351019 8.964597 25 6 0 1.295142 5.914784 8.134201 26 6 0 0.062859 9.644520 2.768860 27 6 0 1.203650 9.323510 2.033388 28 6 0 1.350571 9.800495 0.738770 29 6 0 0.394179 10.599686 0.128429 30 6 0 -0.749344 10.926287 0.851621 31 6 0 -0.894015 10.448220 2.145030 32 1 0 4.024361 11.736146 5.972248 33 1 0 0.792774 12.501747 3.462263 34 1 0 0.850017 7.941964 5.352326 35 1 0 -2.242497 8.956741 4.125402 36 1 0 -2.739544 7.104421 8.979632 37 1 0 -0.985670 6.851882 10.484658 38 1 0 0.697493 5.832423 11.965097 39 1 0 3.163807 4.934620 8.549071 40 1 0 1.454551 5.937028 7.061515 41 1 0 1.972609 8.706132 2.481042 42 1 0 0.543388 10.955660 -0.885227 43 1 0 -1.529823 11.547838 0.425535 44 1 0 -0.974929 11.057087 4.874124 45 1 0 -0.276424 10.078950 6.177754 46 1 0 -0.498366 6.482901 3.651090 47 1 0 -2.273725 6.494756 3.601388 48 1 0 -1.346468 7.412746 2.400484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893171 0.000000 3 F 8.733753 5.428514 0.000000 4 O 4.621971 4.241504 4.796036 0.000000 5 N 5.414233 3.858015 5.491369 2.827886 0.000000 6 N 5.918009 5.159204 6.045152 3.047644 1.349147 7 N 7.604130 5.268396 5.338117 4.416655 2.190415 8 N 2.553793 5.229310 7.394456 2.726992 4.351596 9 N 9.344848 12.619547 13.023513 8.918717 10.074148 10 C 7.198485 5.800250 5.912995 3.990548 2.080815 11 C 6.558982 3.965867 5.037102 3.753441 1.344738 12 C 4.052458 3.005774 5.794386 2.422953 1.442429 13 C 4.016673 2.878498 4.879949 1.405044 2.474880 14 C 2.853987 2.985706 5.900309 2.441658 3.831610 15 C 3.744811 3.802980 5.648878 2.946835 5.025150 16 C 1.735287 4.200178 7.172781 2.922451 4.250535 17 C 1.714940 6.302309 9.520370 4.940260 5.874744 18 C 2.541740 6.310403 8.754518 4.026002 5.293378 19 C 8.184113 11.505265 12.134482 7.885885 9.077399 20 C 3.979965 7.583806 9.424295 4.683525 5.988104 21 C 4.700463 8.667753 10.762972 5.996100 6.959896 22 C 6.075074 9.888242 11.539802 6.874515 7.862355 23 C 6.759603 10.151821 11.112237 6.676461 7.915876 24 C 6.290311 9.249875 9.821259 5.529388 7.076770 25 C 4.973013 7.936111 8.907054 4.400214 6.065585 26 C 5.254813 2.375976 3.627872 2.357673 2.958183 27 C 6.423556 3.626432 2.351183 2.647272 3.572670 28 C 7.602496 4.082148 1.346378 4.033711 4.571774 29 C 7.848460 3.620339 2.355936 4.946552 5.045831 30 C 6.926590 2.346916 3.614131 4.796957 4.628481 31 C 5.593942 1.355652 4.073115 3.684536 3.622255 32 H 7.993295 6.874453 6.524151 4.708077 3.122816 33 H 6.729170 3.345723 4.853807 4.246173 2.133525 34 H 4.077083 4.769214 5.746980 0.978850 3.236704 35 H 2.858963 2.265114 6.244414 3.361210 4.105457 36 H 2.451050 7.214455 10.600103 6.001614 6.793124 37 H 4.426898 8.677695 11.295093 6.499807 7.202962 38 H 6.776660 10.749606 12.580362 7.893295 8.701917 39 H 7.115661 9.692844 9.658106 5.724991 7.417044 40 H 4.911203 7.321505 7.914967 3.567301 5.593124 41 H 6.561667 4.514848 2.592999 2.248545 3.694380 42 H 8.887281 4.508544 2.599758 5.991414 6.008510 43 H 7.368514 2.559790 4.514131 5.766997 5.365264 44 H 4.108696 2.313055 6.128135 3.364916 2.072395 45 H 3.472746 3.844697 6.735619 2.717703 2.046492 46 H 4.221846 4.646606 5.538223 2.604087 5.144198 47 H 3.518551 4.379306 6.626878 3.933270 5.938441 48 H 4.646070 3.475187 4.927561 3.337889 5.216113 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428686 6.389687 0.000000 9 N 9.081751 11.159632 7.616890 0.000000 10 C 1.321598 1.358164 5.709055 9.847558 0.000000 11 C 2.203397 1.322046 5.621579 11.239035 2.086615 12 C 2.430501 3.595007 3.343635 9.958970 3.466766 13 C 3.268433 4.342379 2.936233 9.932567 4.233658 14 C 4.599307 5.839095 2.466974 10.019208 5.691047 15 C 5.704437 6.833323 3.156326 10.327280 6.707235 16 C 4.710484 6.397722 1.304290 8.879952 5.968043 17 C 5.996148 8.001301 2.305012 7.760184 7.316614 18 C 5.206882 7.320630 1.376171 6.856120 6.511095 19 C 8.152273 10.289642 6.471216 1.163350 9.004974 20 C 5.574370 7.804128 2.454857 5.389467 6.796852 21 C 6.461361 8.718342 3.724409 4.831537 7.647343 22 C 7.174231 9.428692 4.867729 3.509044 8.249721 23 C 7.105873 9.309525 5.075062 2.592283 8.080165 24 C 6.307391 8.456574 4.238823 3.509303 7.276008 25 C 5.491260 7.665159 2.858263 4.832204 6.594116 26 C 3.957181 4.230311 4.394356 11.253173 4.541227 27 C 4.285918 4.257656 5.157056 11.402375 4.592347 28 C 5.350027 4.781149 6.511978 12.711332 5.402315 29 C 6.050671 5.253967 7.185976 13.809654 6.094383 30 C 5.822843 5.227411 6.663072 13.695302 6.055150 31 C 4.845990 4.735310 5.331352 12.482859 5.328960 32 H 2.100625 2.150666 6.334742 9.547837 1.081667 33 H 3.230928 2.150416 6.103824 12.181899 3.146738 34 H 3.243114 4.991780 1.871849 8.084177 4.357738 35 H 5.084458 6.085141 3.317764 10.924886 6.118961 36 H 6.860075 8.892975 3.349006 7.722099 8.169894 37 H 6.823481 9.041526 4.066001 5.637485 8.039280 38 H 7.994574 10.235001 5.828119 3.490093 9.041236 39 H 6.579999 8.606346 4.881071 3.490951 7.420902 40 H 5.109783 7.162051 2.511455 5.648263 6.180125 41 H 4.072187 4.329054 4.902322 10.586740 4.387539 42 H 6.987814 5.959494 8.262294 14.807527 6.901807 43 H 6.627958 5.917289 7.425744 14.614052 6.839226 44 H 3.262678 3.967535 4.052629 10.891571 4.125049 45 H 2.527356 4.201094 2.745521 9.134498 3.762619 46 H 5.591150 6.853135 2.959124 9.580185 6.575819 47 H 6.617723 7.836892 3.472847 10.541526 7.685006 48 H 6.028958 6.810029 4.157514 11.270935 6.880145 11 12 13 14 15 11 C 0.000000 12 C 2.515770 0.000000 13 C 3.324621 1.554222 0.000000 14 C 4.741729 2.544915 1.562861 0.000000 15 C 5.811140 3.913761 2.553552 1.532997 0.000000 16 C 5.413851 2.953153 2.505731 1.501884 2.481028 17 C 7.162722 4.732631 4.781300 3.914689 4.691841 18 C 6.619506 4.331703 4.226563 3.661955 4.345263 19 C 10.280827 8.883317 8.850639 8.888964 9.227985 20 C 7.321064 5.299350 5.225550 4.916097 5.463663 21 C 8.295323 6.323307 6.462097 6.129646 6.763730 22 C 9.166611 7.399329 7.522789 7.323875 7.871943 23 C 9.169387 7.597786 7.555067 7.514599 7.902857 24 C 8.297994 6.772618 6.532887 6.569564 6.831066 25 C 7.331707 5.582488 5.284255 5.209776 5.523468 26 C 3.187087 2.502825 1.520208 2.534756 3.001391 27 C 3.557524 3.558764 2.529382 3.631771 3.688130 28 C 4.185424 4.691577 3.804258 4.784194 4.697680 29 C 4.494119 5.048806 4.347020 5.135730 5.138167 30 C 4.200495 4.366724 3.844402 4.425718 4.666246 31 C 3.551858 3.092123 2.557076 3.118734 3.625090 32 H 3.131246 4.454038 5.157538 6.595833 7.552595 33 H 1.080664 2.847596 3.526535 4.801367 5.821345 34 H 4.364764 2.663512 1.921355 2.472136 3.048940 35 H 4.863019 2.745063 2.170144 1.093044 2.158205 36 H 8.081075 5.685927 5.840122 4.953268 5.697658 37 H 8.534790 6.468545 6.753649 6.299214 7.052479 38 H 9.998023 8.253986 8.482702 8.257836 8.857735 39 H 8.554722 7.242262 6.880392 7.045077 7.164530 40 H 6.798247 5.117245 4.578753 4.582197 4.735968 41 H 3.863785 3.802594 2.722958 3.875165 3.838181 42 H 5.318122 6.093952 5.431341 6.189489 6.109501 43 H 4.863862 5.049452 4.694523 5.099557 5.379640 44 H 2.727859 1.090508 2.193505 2.811133 4.225805 45 H 3.309892 1.091115 2.181702 2.753218 4.188193 46 H 5.988429 4.210902 2.772399 2.166508 1.092399 47 H 6.772870 4.711506 3.507575 2.172276 1.092945 48 H 5.768976 4.233587 2.815854 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726415 6.610153 5.692775 0.000000 20 C 3.590448 2.535614 1.466761 4.226117 0.000000 21 C 4.716927 3.032162 2.500745 3.716797 1.403202 22 C 5.971899 4.410160 3.771767 2.451249 2.424116 23 C 6.314501 5.205638 4.263852 1.428933 2.797185 24 C 5.532192 4.942877 3.760028 2.451194 2.424733 25 C 4.148585 3.760435 2.481918 3.717147 1.402993 26 C 3.850544 6.217394 5.715597 10.202032 6.705088 27 C 4.868775 7.214292 6.515893 10.419008 7.308429 28 C 6.129093 8.515550 7.875195 11.751059 8.693012 29 C 6.577133 8.977059 8.523960 12.809242 9.494924 30 C 5.864791 8.201904 7.933822 12.641620 9.044844 31 C 4.514012 6.830174 6.574582 11.406407 7.713088 32 H 6.758727 7.926892 7.031328 8.800998 7.105751 33 H 5.676860 7.564036 7.156354 11.193162 8.008736 34 H 2.412581 4.131547 3.108342 7.020823 3.706415 35 H 2.121051 4.272452 4.332268 9.781110 5.694181 36 H 3.491443 1.081058 2.215521 6.611643 2.942263 37 H 4.824475 2.746885 2.727972 4.584403 2.163214 38 H 6.862374 5.077628 4.648240 2.673125 3.409001 39 H 6.175217 5.882381 4.631248 2.673439 3.409764 40 H 3.766965 4.026877 2.681386 4.593311 2.152999 41 H 4.889194 7.110243 6.236238 9.646785 6.839686 42 H 7.644925 10.048577 9.603924 13.824362 10.567539 43 H 6.510091 8.765728 8.639056 13.542077 9.826073 44 H 3.359271 5.080048 4.953177 9.799767 6.063411 45 H 2.559117 3.872544 3.486210 8.044695 4.415628 46 H 2.756283 4.797756 4.168789 8.517899 5.050188 47 H 2.702932 4.532670 4.420977 9.432965 5.596820 48 H 3.435156 5.726841 5.396878 10.189243 6.502771 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411227 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967969 8.999635 8.949173 7.849393 6.649537 27 C 8.626941 9.520539 9.268554 8.057361 6.989113 28 C 10.013238 10.904841 10.627425 9.395444 8.354294 29 C 10.780180 11.772919 11.622210 10.444008 9.319466 30 C 10.267454 11.363557 11.376841 10.291314 9.073647 31 C 8.911891 10.034645 10.110748 9.076585 7.823977 32 H 7.865406 8.297450 8.021023 7.270888 6.783136 33 H 9.012750 9.970614 10.030408 9.139885 8.091197 34 H 5.029797 5.920521 5.767947 4.661183 3.470796 35 H 6.797955 8.064100 8.383657 7.524504 6.151330 36 H 2.940046 4.261538 5.278859 5.290426 4.290534 37 H 1.085433 2.135516 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144950 1.084695 41 H 8.174247 8.951514 8.567816 7.305563 6.341041 42 H 11.858745 12.839023 12.658810 11.460797 10.359809 43 H 11.003311 12.152293 12.248383 11.207906 9.956669 44 H 7.008973 8.164312 8.484996 7.726788 6.498046 45 H 5.334369 6.431904 6.740067 6.042514 4.861870 46 H 6.414693 7.393624 7.255635 6.089186 4.861863 47 H 6.811107 7.960426 8.092332 7.110059 5.798239 48 H 7.818067 8.910431 8.888888 7.764416 6.488259 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507276 5.412193 6.187503 6.972804 7.047337 33 H 3.029411 3.508802 3.876250 3.858907 3.416966 34 H 3.192587 3.612350 4.998959 5.878808 5.632094 35 H 2.761867 4.048082 5.009125 5.062323 4.101982 36 H 7.271812 8.289960 9.586953 10.019027 9.199572 37 H 8.272350 9.073369 10.446754 11.099617 10.461933 38 H 9.975250 10.539579 11.924870 12.764228 12.310571 39 H 8.075264 8.096833 9.378986 10.520031 10.510165 40 H 5.840307 6.067394 7.410417 8.422140 8.265146 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383488 2.165420 1.084906 44 H 2.739431 3.977596 4.907966 4.960372 4.030946 45 H 3.453173 4.465096 5.683943 6.108618 5.413810 46 H 3.330036 3.685496 4.786084 5.491238 5.257727 47 H 4.009207 4.748959 5.679614 6.002467 5.433546 48 H 2.665092 3.207628 3.966945 4.283535 3.885937 31 32 33 34 35 31 C 0.000000 32 H 6.363708 0.000000 33 H 2.966030 4.162851 0.000000 34 H 4.428285 4.985637 4.936318 0.000000 35 H 2.822194 7.099961 4.713777 3.478327 0.000000 36 H 7.829352 8.731990 8.488214 5.171438 5.219358 37 H 9.082480 8.325761 9.186832 5.558674 6.815438 38 H 10.966868 9.046338 10.806811 6.942778 8.936763 39 H 9.374297 7.324024 9.421191 4.961545 8.060672 40 H 7.073785 6.435852 7.515857 2.703064 5.604247 41 H 3.371248 5.057588 4.094082 3.176230 4.531428 42 H 3.392062 7.729896 4.620957 6.934223 6.071509 43 H 2.137773 7.851779 3.940319 6.552803 4.572822 44 H 2.797359 5.163323 2.684245 3.641853 2.564910 45 H 4.096418 4.613597 3.793023 2.552824 3.055642 46 H 4.260106 7.310227 6.158669 2.615570 3.063796 47 H 4.433335 8.529891 6.745867 3.862377 2.517328 48 H 3.079622 7.764991 5.621535 3.717255 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324856 0.000000 38 H 4.726966 2.462526 0.000000 39 H 6.304203 4.963924 4.307898 0.000000 40 H 4.757353 4.302272 4.962781 2.477742 0.000000 41 H 8.185447 8.731983 9.991568 7.243220 5.377458 42 H 11.087160 12.184141 13.834816 11.494586 9.442858 43 H 9.714934 11.114588 13.068603 11.478530 9.188247 44 H 5.965956 7.011559 8.965267 8.253422 6.074706 45 H 4.771300 5.428298 7.243952 6.627403 4.575240 46 H 5.813994 6.860850 8.424721 6.308638 3.967727 47 H 5.432696 7.011849 8.900475 7.515341 5.116989 48 H 6.732081 8.111634 9.907422 8.018030 5.634594 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465626 5.956987 4.509843 0.000000 45 H 4.539655 7.164245 6.067674 1.773165 0.000000 46 H 3.523845 6.455152 6.092757 4.758791 4.400552 47 H 4.916982 6.925713 6.014405 4.911373 4.844928 48 H 3.563089 5.188418 4.586178 4.420198 4.745673 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327059 0.0737500 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8659990455 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8115925693 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.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 4.11D-15 for 592. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 1327 706. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 592. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2413 609. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000264 -0.000003001 -0.000001854 2 9 -0.000000465 -0.000001587 -0.000000935 3 9 0.000002149 0.000002610 0.000001269 4 8 0.000000654 0.000000727 0.000000351 5 7 -0.000001975 0.000000477 0.000000643 6 7 -0.000002356 0.000001721 0.000001449 7 7 -0.000002628 0.000002019 0.000001648 8 7 0.000000371 -0.000000889 -0.000000703 9 7 0.000000155 0.000001956 0.000001255 10 6 -0.000002723 0.000002229 0.000002017 11 6 -0.000002568 0.000001330 0.000001478 12 6 -0.000001367 -0.000000396 -0.000000056 13 6 0.000000041 -0.000000131 -0.000000127 14 6 0.000000758 -0.000001299 -0.000000985 15 6 0.000002288 -0.000001127 -0.000001135 16 6 0.000000503 -0.000001664 -0.000001040 17 6 -0.000000403 -0.000002569 -0.000001560 18 6 0.000000072 -0.000001329 -0.000000922 19 6 -0.000000096 0.000001525 0.000000702 20 6 0.000000013 -0.000000675 -0.000000473 21 6 -0.000000691 -0.000001082 -0.000000487 22 6 -0.000000554 -0.000000457 -0.000000168 23 6 0.000000171 0.000000649 0.000000491 24 6 0.000000786 0.000001106 0.000000704 25 6 0.000000817 0.000000401 0.000000124 26 6 0.000000491 0.000000138 0.000000021 27 6 0.000001163 0.000001246 0.000000623 28 6 0.000001423 0.000001599 0.000000770 29 6 0.000001132 0.000000862 0.000000325 30 6 0.000000448 -0.000000225 -0.000000192 31 6 0.000000135 -0.000000545 -0.000000352 32 1 -0.000002985 0.000003060 0.000002469 33 1 -0.000002297 0.000000725 0.000000829 34 1 0.000000562 0.000000441 0.000000187 35 1 0.000000353 -0.000001994 -0.000001326 36 1 -0.000000722 -0.000003153 -0.000001870 37 1 -0.000001316 -0.000001903 -0.000000960 38 1 -0.000001261 -0.000000687 -0.000000237 39 1 0.000001361 0.000001968 0.000000974 40 1 0.000001338 0.000000731 0.000000204 41 1 0.000001458 0.000001839 0.000000911 42 1 0.000001363 0.000001140 0.000000482 43 1 0.000000155 -0.000000816 -0.000000548 44 1 -0.000001834 -0.000001008 -0.000000312 45 1 -0.000001692 -0.000000629 -0.000000125 46 1 0.000002713 -0.000000432 -0.000000758 47 1 0.000002728 -0.000001933 -0.000001718 48 1 0.000002597 -0.000000966 -0.000001082 ------------------------------------------------------------------- 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 0.000000253 RMS 0.000000048 Search for a local minimum. Step number 26 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 26 DE= -1.41D-11 DEPred=-1.03D-11 R= 1.37D+00 Trust test= 1.37D+00 RLast= 6.07D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 ITU= -1 1 0 -1 0 0 Eigenvalues --- 0.00214 0.00277 0.00314 0.00424 0.00766 Eigenvalues --- 0.00859 0.00974 0.01420 0.01558 0.01650 Eigenvalues --- 0.01807 0.01892 0.02044 0.02064 0.02125 Eigenvalues --- 0.02137 0.02154 0.02169 0.02179 0.02185 Eigenvalues --- 0.02196 0.02203 0.02215 0.02218 0.02226 Eigenvalues --- 0.02232 0.02242 0.02245 0.02289 0.02424 Eigenvalues --- 0.02478 0.02530 0.02612 0.03222 0.04659 Eigenvalues --- 0.04760 0.04893 0.05210 0.05476 0.05551 Eigenvalues --- 0.05636 0.05970 0.06060 0.06749 0.07166 Eigenvalues --- 0.07331 0.08465 0.08503 0.09385 0.12605 Eigenvalues --- 0.15066 0.15645 0.15814 0.15921 0.15992 Eigenvalues --- 0.15999 0.16000 0.16003 0.16008 0.16016 Eigenvalues --- 0.16017 0.16082 0.16224 0.16839 0.18456 Eigenvalues --- 0.19282 0.20444 0.21116 0.22028 0.22139 Eigenvalues --- 0.22538 0.22939 0.23362 0.23585 0.23959 Eigenvalues --- 0.24207 0.24731 0.24966 0.24995 0.25045 Eigenvalues --- 0.25212 0.25323 0.25755 0.25834 0.27059 Eigenvalues --- 0.27260 0.28485 0.29589 0.30121 0.30502 Eigenvalues --- 0.31725 0.33421 0.34422 0.34483 0.34562 Eigenvalues --- 0.34594 0.34742 0.34850 0.34964 0.35296 Eigenvalues --- 0.35360 0.35391 0.35423 0.35435 0.35455 Eigenvalues --- 0.35658 0.35904 0.35934 0.36515 0.37044 Eigenvalues --- 0.40651 0.41291 0.42158 0.42226 0.42312 Eigenvalues --- 0.42886 0.43790 0.45369 0.46335 0.46443 Eigenvalues --- 0.46718 0.47030 0.47153 0.47330 0.47712 Eigenvalues --- 0.47963 0.48302 0.49514 0.51081 0.52371 Eigenvalues --- 0.52989 0.53988 0.54524 0.55971 0.59556 Eigenvalues --- 0.64331 0.67308 1.26190 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-5.72569902D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.14137006D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003362 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 0.00000 0.00000 -0.00000 -0.00000 3.27922 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56181 -0.00000 0.00000 0.00000 0.00000 2.56181 R4 2.54429 0.00000 0.00000 -0.00000 -0.00000 2.54428 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.84976 0.00000 0.00000 -0.00000 -0.00000 1.84976 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54119 -0.00000 0.00000 0.00000 0.00000 2.54119 R9 2.72580 0.00000 0.00000 -0.00000 -0.00000 2.72580 R10 2.49746 -0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49830 0.00000 0.00000 0.00000 0.00000 2.49830 R13 2.46475 -0.00000 0.00000 0.00000 0.00000 2.46475 R14 2.60059 -0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06076 0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 -0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 -0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70029 -0.00000 0.00000 -0.00000 -0.00000 2.70029 R33 2.65167 0.00000 0.00000 0.00000 0.00000 2.65167 R34 2.65127 0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65140 -0.00000 0.00000 0.00000 0.00000 2.65140 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64971 -0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 -0.00000 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 1.56443 -0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85047 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 0.000193 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.008316D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995444 7.984295 6.706312 2 9 0 -2.014302 10.796751 2.824216 3 9 0 2.463710 9.476332 0.054257 4 8 0 1.049213 8.394203 4.507364 5 7 0 1.083046 11.160031 5.095515 6 7 0 2.108688 10.875575 5.924576 7 7 0 2.700896 12.490016 4.453937 8 7 0 -0.529429 7.361507 6.476605 9 7 0 3.814990 4.264245 11.912596 10 6 0 3.051110 11.699973 5.501693 11 6 0 1.454102 12.114975 4.224469 12 6 0 -0.144465 10.404116 5.144604 13 6 0 -0.084092 9.167668 4.204839 14 6 0 -1.387655 8.322027 4.372605 15 6 0 -1.376631 7.099762 3.447388 16 6 0 -1.519682 7.874245 5.800091 17 6 0 -2.201418 7.296713 8.061956 18 6 0 -0.888168 7.035723 7.764633 19 6 0 3.016091 4.736466 11.211062 20 6 0 0.111763 6.450627 8.664182 21 6 0 -0.089875 6.417268 10.052421 22 6 0 0.857251 5.852816 10.892008 23 6 0 2.034532 5.316029 10.349380 24 6 0 2.251874 5.351080 8.964604 25 6 0 1.295168 5.914840 8.134207 26 6 0 0.062852 9.644523 2.768855 27 6 0 1.203636 9.323501 2.033377 28 6 0 1.350551 9.800479 0.738755 29 6 0 0.394160 10.599675 0.128417 30 6 0 -0.749355 10.926288 0.851616 31 6 0 -0.894021 10.448227 2.145029 32 1 0 4.024365 11.736115 5.972302 33 1 0 0.792838 12.501715 3.462239 34 1 0 0.850014 7.941974 5.352323 35 1 0 -2.242500 8.956752 4.125406 36 1 0 -2.739553 7.104401 8.979623 37 1 0 -0.985713 6.851798 10.484650 38 1 0 0.697453 5.832349 11.965089 39 1 0 3.163857 4.934722 8.549081 40 1 0 1.454596 5.937118 7.061524 41 1 0 1.972593 8.706118 2.481027 42 1 0 0.543365 10.955643 -0.885240 43 1 0 -1.529832 11.547843 0.425534 44 1 0 -0.974918 11.057104 4.874118 45 1 0 -0.276429 10.078959 6.177750 46 1 0 -0.498374 6.482910 3.651087 47 1 0 -2.273733 6.494766 3.601393 48 1 0 -1.346481 7.412756 2.400485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893181 0.000000 3 F 8.733749 5.428514 0.000000 4 O 4.621974 4.241504 4.796037 0.000000 5 N 5.414245 3.858023 5.491390 2.827874 0.000000 6 N 5.918004 5.159214 6.045210 3.047652 1.349147 7 N 7.604143 5.268418 5.338140 4.416627 2.190415 8 N 2.553793 5.229311 7.394452 2.726991 4.351582 9 N 9.344848 12.619546 13.023519 8.918718 10.074125 10 C 7.198485 5.800267 5.913052 3.990538 2.080815 11 C 6.559003 3.965886 5.037104 3.753414 1.344739 12 C 4.052474 3.005770 5.794394 2.422952 1.442429 13 C 4.016679 2.878497 4.879949 1.405044 2.474879 14 C 2.853986 2.985709 5.900302 2.441658 3.831610 15 C 3.744802 3.802985 5.648862 2.946837 5.025149 16 C 1.735287 4.200181 7.172775 2.922451 4.250531 17 C 1.714940 6.302317 9.520368 4.940264 5.874751 18 C 2.541740 6.310407 8.754517 4.026005 5.293373 19 C 8.184113 11.505264 12.134486 7.885886 9.077376 20 C 3.979966 7.583808 9.424296 4.683527 5.988093 21 C 4.700462 8.667770 10.762990 5.996119 6.959918 22 C 6.075073 9.888255 11.539820 6.874531 7.862369 23 C 6.759604 10.151821 11.112240 6.676463 7.915857 24 C 6.290314 9.249862 9.821246 5.529373 7.076717 25 C 4.973015 7.936098 8.907037 4.400195 6.065532 26 C 5.254816 2.375976 3.627872 2.357673 2.958193 27 C 6.423555 3.626432 2.351183 2.647273 3.572685 28 C 7.602495 4.082149 1.346377 4.033712 4.571794 29 C 7.848460 3.620339 2.355936 4.946552 5.045852 30 C 6.926593 2.346917 3.614131 4.796957 4.628500 31 C 5.593947 1.355652 4.073115 3.684536 3.622268 32 H 7.993287 6.874470 6.524226 4.708072 3.122816 33 H 6.729203 3.345745 4.853772 4.246137 2.133525 34 H 4.077085 4.769212 5.746980 0.978850 3.236688 35 H 2.858964 2.265119 6.244408 3.361210 4.105461 36 H 2.451048 7.214463 10.600102 6.001619 6.793136 37 H 4.426896 8.677725 11.295124 6.499838 7.203015 38 H 6.776658 10.749627 12.580390 7.893319 8.701950 39 H 7.115664 9.692822 9.658078 5.724963 7.416965 40 H 4.911208 7.321479 7.914931 3.567258 5.593036 41 H 6.561665 4.514848 2.592999 2.248547 3.694391 42 H 8.887280 4.508544 2.599758 5.991414 6.008533 43 H 7.368519 2.559790 4.514131 5.766998 5.365283 44 H 4.108725 2.313050 6.128137 3.364916 2.072396 45 H 3.472756 3.844687 6.735628 2.717704 2.046490 46 H 4.221838 4.646609 5.538204 2.604088 5.144193 47 H 3.518534 4.379313 6.626861 3.933270 5.938440 48 H 4.646061 3.475192 4.927544 3.337893 5.216116 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428664 6.389662 0.000000 9 N 9.081715 11.159575 7.616891 0.000000 10 C 1.321598 1.358164 5.709028 9.847500 0.000000 11 C 2.203397 1.322046 5.621563 11.238998 2.086615 12 C 2.430499 3.595007 3.343634 9.958968 3.466765 13 C 3.268443 4.342372 2.936232 9.932569 4.233661 14 C 4.599308 5.839092 2.466974 10.019211 5.691045 15 C 5.704443 6.833316 3.156330 10.327287 6.707235 16 C 4.710472 6.397714 1.304290 8.879953 5.968029 17 C 5.996137 8.001304 2.305012 7.760184 7.316604 18 C 5.206863 7.320614 1.376171 6.856121 6.511071 19 C 8.152238 10.289588 6.471216 1.163351 9.004918 20 C 5.574344 7.804100 2.454857 5.389467 6.796817 21 C 6.461369 8.718353 3.724413 4.831536 7.647345 22 C 7.174231 9.428690 4.867732 3.509043 8.249713 23 C 7.105839 9.309478 5.075063 2.592282 8.080114 24 C 6.307322 8.456484 4.238821 3.509303 7.275917 25 C 5.491191 7.665076 2.858260 4.832204 6.594030 26 C 3.957209 4.230319 4.394356 11.253175 4.541251 27 C 4.285963 4.257665 5.157054 11.402378 4.592385 28 C 5.350078 4.781174 6.511976 12.711337 5.402366 29 C 6.050717 5.254002 7.185974 13.809657 6.094434 30 C 5.822877 5.227446 6.663072 13.695304 6.055191 31 C 4.846015 4.735333 5.331352 12.482860 5.328989 32 H 2.100625 2.150667 6.334710 9.547763 1.081667 33 H 3.230928 2.150416 6.103813 12.181867 3.146738 34 H 3.243108 4.991748 1.871848 8.084180 4.357717 35 H 5.084459 6.085149 3.317764 10.924887 6.118965 36 H 6.860066 8.892983 3.349007 7.722102 8.169887 37 H 6.823517 9.041576 4.066009 5.637483 8.039317 38 H 7.994593 10.235023 5.828124 3.490092 9.041250 39 H 6.579905 8.606219 4.881066 3.490953 7.420776 40 H 5.109681 7.161929 2.511448 5.648263 6.180002 41 H 4.072234 4.329051 4.902319 10.586745 4.387572 42 H 6.987864 5.959535 8.262292 14.807531 6.901864 43 H 6.627988 5.917329 7.425744 14.614053 6.839266 44 H 3.262673 3.967542 4.052636 10.891572 4.125049 45 H 2.527345 4.201093 2.745517 9.134499 3.762613 46 H 5.591156 6.853117 2.959130 9.580195 6.575814 47 H 6.617724 7.836886 3.472849 10.541531 7.685003 48 H 6.028974 6.810029 4.157518 11.270944 6.880155 11 12 13 14 15 11 C 0.000000 12 C 2.515771 0.000000 13 C 3.324612 1.554222 0.000000 14 C 4.741728 2.544916 1.562860 0.000000 15 C 5.811133 3.913762 2.553552 1.532997 0.000000 16 C 5.413850 2.953156 2.505732 1.501884 2.481028 17 C 7.162736 4.732647 4.781307 3.914689 4.691834 18 C 6.619501 4.331711 4.226566 3.661956 4.345262 19 C 10.280792 8.883315 8.850640 8.888966 9.227991 20 C 7.321049 5.299354 5.225553 4.916098 5.463665 21 C 8.295345 6.323338 6.462116 6.129653 6.763727 22 C 9.166621 7.399353 7.522805 7.323880 7.871942 23 C 9.169357 7.597786 7.555069 7.514601 7.902863 24 C 8.297927 6.772593 6.532874 6.569562 6.831077 25 C 7.331643 5.582461 5.284239 5.209773 5.523480 26 C 3.187087 2.502827 1.520208 2.534754 3.001388 27 C 3.557520 3.558769 2.529382 3.631766 3.688119 28 C 4.185430 4.691584 3.804259 4.784188 4.697668 29 C 4.494135 5.048811 4.347020 5.135725 5.138157 30 C 4.200516 4.366726 3.844402 4.425716 4.666241 31 C 3.551873 3.092124 2.557076 3.118734 3.625089 32 H 3.131246 4.454037 5.157543 6.595831 7.552597 33 H 1.080664 2.847598 3.526518 4.801365 5.821333 34 H 4.364736 2.663509 1.921353 2.472134 3.048942 35 H 4.863029 2.745064 2.170143 1.093044 2.158205 36 H 8.081094 5.685945 5.840129 4.953267 5.697649 37 H 8.534847 6.468598 6.753681 6.299224 7.052473 38 H 9.998055 8.254023 8.482726 8.257844 8.857731 39 H 8.554623 7.242219 6.880366 7.045072 7.164545 40 H 6.798146 5.117191 4.578718 4.582190 4.735987 41 H 3.863771 3.802601 2.722959 3.875159 3.838168 42 H 5.318141 6.093957 5.431341 6.189484 6.109490 43 H 4.863888 5.049453 4.694523 5.099557 5.379637 44 H 2.727869 1.090508 2.193507 2.811141 4.225812 45 H 3.309895 1.091115 2.181701 2.753213 4.188190 46 H 5.988413 4.210903 2.772399 2.166508 1.092399 47 H 6.772867 4.711507 3.507575 2.172276 1.092945 48 H 5.768973 4.233588 2.815855 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726416 6.610153 5.692775 0.000000 20 C 3.590448 2.535615 1.466761 4.226117 0.000000 21 C 4.716931 3.032158 2.500746 3.716796 1.403203 22 C 5.971902 4.410157 3.771768 2.451249 2.424116 23 C 6.314502 5.205640 4.263853 1.428932 2.797185 24 C 5.532191 4.942881 3.760029 2.451194 2.424734 25 C 4.148584 3.760440 2.481919 3.717146 1.402993 26 C 3.850544 6.217398 5.715599 10.202034 6.705090 27 C 4.868772 7.214293 6.515894 10.419011 7.308431 28 C 6.129089 8.515550 7.875195 11.751062 8.693014 29 C 6.577130 8.977060 8.523961 12.809245 9.494926 30 C 5.864791 8.201908 7.933824 12.641622 9.044846 31 C 4.514013 6.830180 6.574586 11.406408 7.713090 32 H 6.758709 7.926873 7.031296 8.800927 7.105705 33 H 5.676864 7.564061 7.156358 11.193133 8.008729 34 H 2.412580 4.131550 3.108345 7.020825 3.706418 35 H 2.121051 4.272452 4.332268 9.781110 5.694182 36 H 3.491442 1.081058 2.215523 6.611646 2.942265 37 H 4.824481 2.746877 2.727973 4.584402 2.163215 38 H 6.862378 5.077624 4.648240 2.673125 3.409001 39 H 6.175215 5.882386 4.631249 2.673440 3.409764 40 H 3.766962 4.026885 2.681388 4.593310 2.152999 41 H 4.889190 7.110243 6.236238 9.646789 6.839687 42 H 7.644922 10.048578 9.603925 13.824365 10.567540 43 H 6.510091 8.765733 8.639059 13.542078 9.826076 44 H 3.359284 5.080075 4.953192 9.799769 6.063422 45 H 2.559114 3.872558 3.486217 8.044697 4.415634 46 H 2.756284 4.797749 4.168789 8.517908 5.050191 47 H 2.702929 4.532656 4.420972 9.432969 5.596818 48 H 3.435155 5.726835 5.396878 10.189251 6.502774 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411227 1.403059 0.000000 24 C 2.793545 2.431378 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967987 8.999651 8.949175 7.849380 6.649522 27 C 8.626959 9.520556 9.268556 8.057347 6.989097 28 C 10.013257 10.904858 10.627428 9.395431 8.354278 29 C 10.780197 11.772935 11.622212 10.443995 9.319450 30 C 10.267472 11.363572 11.376843 10.291302 9.073633 31 C 8.911909 10.034660 10.110750 9.076572 7.823963 32 H 7.865397 8.297429 8.020957 7.270781 6.783037 33 H 9.012779 9.970631 10.030385 9.139825 8.091140 34 H 5.029814 5.920535 5.767950 4.661171 3.470779 35 H 6.797962 8.064105 8.383658 7.524501 6.151326 36 H 2.940040 4.261535 5.278863 5.290435 4.290543 37 H 1.085433 2.135515 3.390983 3.878746 3.406596 38 H 2.149492 1.085107 2.159833 3.413320 3.878109 39 H 3.878755 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395891 2.144949 1.084694 41 H 8.174265 8.951532 8.567819 7.305549 6.341023 42 H 11.858763 12.839040 12.658812 11.460783 10.359794 43 H 11.003328 12.152308 12.248385 11.207894 9.956656 44 H 7.009009 8.164341 8.485000 7.726770 6.498027 45 H 5.334403 6.431932 6.740070 6.042492 4.861844 46 H 6.414691 7.393624 7.255643 6.089201 4.861878 47 H 6.811093 7.960416 8.092336 7.110075 5.798256 48 H 7.818067 8.910433 8.888895 7.764427 6.488269 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397721 1.386502 32 H 5.507305 5.412240 6.187566 6.972866 7.047385 33 H 3.029390 3.508767 3.876221 3.858894 3.416969 34 H 3.192586 3.612350 4.998959 5.878807 5.632094 35 H 2.761866 4.048078 5.009121 5.062320 4.101981 36 H 7.271817 8.289962 9.586954 10.019029 9.199576 37 H 8.272382 9.073400 10.446786 11.099648 10.461964 38 H 9.975275 10.539605 11.924897 12.764254 12.310595 39 H 8.075238 8.096805 9.378958 10.520004 10.510141 40 H 5.840274 6.067358 7.410383 8.422109 8.265117 41 H 2.147221 1.082981 2.149436 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383489 2.165420 1.084906 44 H 2.739430 3.977597 4.907966 4.960371 4.030944 45 H 3.453173 4.465102 5.683949 6.108621 5.413809 46 H 3.330031 3.685482 4.786069 5.491226 5.257721 47 H 4.009204 4.748948 5.679601 6.002457 5.433543 48 H 2.665090 3.207618 3.966932 4.283524 3.885931 31 32 33 34 35 31 C 0.000000 32 H 6.363740 0.000000 33 H 2.966032 4.162851 0.000000 34 H 4.428284 4.985618 4.936287 0.000000 35 H 2.822195 7.099963 4.713791 3.478325 0.000000 36 H 7.829358 8.731972 8.488246 5.171443 5.219358 37 H 9.082511 8.325787 9.186897 5.558701 6.815449 38 H 10.966891 9.046341 10.806850 6.942799 8.936770 39 H 9.374273 7.323880 9.421098 4.961521 8.060665 40 H 7.073756 6.435718 7.515764 2.703022 5.604239 41 H 3.371248 5.057632 4.094039 3.176231 4.531424 42 H 3.392061 7.729966 4.620947 6.934222 6.071505 43 H 2.137773 7.851827 3.940335 6.552802 4.572822 44 H 2.797356 5.163321 2.684262 3.641853 2.564919 45 H 4.096415 4.613589 3.793031 2.552823 3.055634 46 H 4.260104 7.310223 6.158645 2.615573 3.063796 47 H 4.433335 8.529887 6.745862 3.862378 2.517328 48 H 3.079621 7.765005 5.621523 3.717259 2.482363 36 37 38 39 40 36 H 0.000000 37 H 2.324837 0.000000 38 H 4.726958 2.462524 0.000000 39 H 6.304214 4.963924 4.307898 0.000000 40 H 4.757367 4.302272 4.962781 2.477740 0.000000 41 H 8.185448 8.732014 9.991594 7.243191 5.377418 42 H 11.087161 12.184172 13.834842 11.494559 9.442827 43 H 9.714939 11.114618 13.068627 11.478506 9.188221 44 H 5.965985 7.011619 8.965309 8.253386 6.074664 45 H 4.771317 5.428356 7.243993 6.627364 4.575188 46 H 5.813986 6.860843 8.424718 6.308658 3.967753 47 H 5.432678 7.011825 8.900458 7.515367 5.117022 48 H 6.732072 8.111631 9.907422 8.018044 5.634609 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956555 2.523286 0.000000 44 H 4.465628 5.956986 4.509840 0.000000 45 H 4.539664 7.164249 6.067671 1.773165 0.000000 46 H 3.523829 6.455139 6.092753 4.758797 4.400551 47 H 4.916969 6.925701 6.014404 4.911382 4.844922 48 H 3.563078 5.188406 4.586175 4.420203 4.745670 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327056 0.0737501 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8657591883 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8113527622 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= -0.000031 -0.000008 0.000013 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 758. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2848 1483. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 758. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2428 95. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000189 -0.000003077 -0.000001850 2 9 -0.000000373 -0.000001643 -0.000001031 3 9 0.000002299 0.000002609 0.000001169 4 8 0.000000675 0.000000791 0.000000060 5 7 -0.000002425 0.000001454 0.000000931 6 7 -0.000001715 0.000001072 0.000001095 7 7 -0.000003025 0.000002428 0.000002092 8 7 0.000000207 -0.000000760 -0.000000680 9 7 -0.000000002 0.000002050 0.000001113 10 6 -0.000002722 0.000002187 0.000002118 11 6 -0.000002256 0.000000550 0.000000864 12 6 -0.000001579 -0.000000664 -0.000000027 13 6 0.000000293 0.000000084 -0.000000288 14 6 0.000000740 -0.000001355 -0.000000829 15 6 0.000002325 -0.000000944 -0.000000939 16 6 0.000000409 -0.000001810 -0.000001212 17 6 -0.000000525 -0.000002399 -0.000001733 18 6 0.000000129 -0.000001539 -0.000000741 19 6 0.000000439 0.000001216 0.000001138 20 6 0.000000059 -0.000000671 -0.000000278 21 6 -0.000000773 -0.000000980 -0.000000821 22 6 -0.000000457 -0.000000452 -0.000000183 23 6 -0.000000216 0.000000826 0.000000505 24 6 0.000000739 0.000001108 0.000000429 25 6 0.000000748 0.000000392 0.000000132 26 6 0.000000458 0.000000200 0.000000116 27 6 0.000001364 0.000001250 0.000000464 28 6 0.000001101 0.000001599 0.000001106 29 6 0.000001230 0.000000886 0.000000214 30 6 0.000000600 -0.000000259 -0.000000274 31 6 -0.000000131 -0.000000472 -0.000000194 32 1 -0.000002990 0.000003116 0.000002464 33 1 -0.000002287 0.000000715 0.000000890 34 1 0.000000629 0.000000265 0.000000483 35 1 0.000000313 -0.000001927 -0.000001339 36 1 -0.000000583 -0.000003156 -0.000001835 37 1 -0.000001286 -0.000001852 -0.000000963 38 1 -0.000001215 -0.000000668 -0.000000191 39 1 0.000001381 0.000001893 0.000001008 40 1 0.000001299 0.000000696 0.000000197 41 1 0.000001435 0.000001848 0.000000912 42 1 0.000001337 0.000001142 0.000000527 43 1 0.000000119 -0.000000816 -0.000000548 44 1 -0.000001872 -0.000000987 -0.000000448 45 1 -0.000001705 -0.000000525 0.000000007 46 1 0.000002702 -0.000000446 -0.000000774 47 1 0.000002695 -0.000002003 -0.000001755 48 1 0.000002601 -0.000000970 -0.000001101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003156 RMS 0.000001355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000376 RMS 0.000000087 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= 8.64D-12 DEPred=-2.01D-11 R=-4.30D-01 Trust test=-4.30D-01 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 ITU= 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00228 0.00305 0.00328 0.00445 0.00670 Eigenvalues --- 0.00872 0.00975 0.01473 0.01547 0.01649 Eigenvalues --- 0.01807 0.01894 0.02044 0.02064 0.02125 Eigenvalues --- 0.02137 0.02149 0.02169 0.02178 0.02184 Eigenvalues --- 0.02196 0.02204 0.02215 0.02218 0.02226 Eigenvalues --- 0.02233 0.02242 0.02245 0.02286 0.02406 Eigenvalues --- 0.02482 0.02521 0.02770 0.03221 0.04664 Eigenvalues --- 0.04762 0.04901 0.05208 0.05449 0.05543 Eigenvalues --- 0.05636 0.05968 0.06063 0.06713 0.07190 Eigenvalues --- 0.07246 0.08447 0.08505 0.09365 0.12546 Eigenvalues --- 0.14642 0.15680 0.15790 0.15916 0.15990 Eigenvalues --- 0.16000 0.16000 0.16003 0.16008 0.16011 Eigenvalues --- 0.16016 0.16082 0.16208 0.16807 0.18438 Eigenvalues --- 0.19178 0.20500 0.21090 0.22024 0.22109 Eigenvalues --- 0.22538 0.22947 0.23359 0.23593 0.23953 Eigenvalues --- 0.24214 0.24727 0.24970 0.24991 0.25041 Eigenvalues --- 0.25195 0.25339 0.25770 0.25842 0.27097 Eigenvalues --- 0.27263 0.28475 0.29578 0.30127 0.30475 Eigenvalues --- 0.31627 0.33444 0.34413 0.34481 0.34545 Eigenvalues --- 0.34594 0.34747 0.34855 0.34953 0.35292 Eigenvalues --- 0.35360 0.35391 0.35412 0.35435 0.35456 Eigenvalues --- 0.35657 0.35904 0.35935 0.36526 0.37052 Eigenvalues --- 0.40719 0.41253 0.42047 0.42144 0.42317 Eigenvalues --- 0.42908 0.43719 0.45370 0.46271 0.46369 Eigenvalues --- 0.46688 0.46958 0.47152 0.47270 0.47680 Eigenvalues --- 0.47963 0.48167 0.49445 0.51011 0.52352 Eigenvalues --- 0.52830 0.54023 0.54444 0.55978 0.59511 Eigenvalues --- 0.64055 0.67265 1.26152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-1.29589586D-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= 2.28367565D-03 Quartic linear search produced a step of -0.57315. Iteration 1 RMS(Cart)= 0.00001661 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 0.00000 0.00000 0.00000 0.00000 3.27922 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56181 -0.00000 -0.00000 -0.00000 -0.00000 2.56181 R4 2.54428 0.00000 0.00000 0.00000 0.00000 2.54429 R5 2.65515 0.00000 -0.00000 0.00000 0.00000 2.65515 R6 1.84976 0.00000 0.00000 0.00000 0.00000 1.84976 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54119 -0.00000 -0.00000 -0.00000 -0.00000 2.54119 R9 2.72580 0.00000 0.00000 0.00000 0.00000 2.72580 R10 2.49746 -0.00000 -0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49830 -0.00000 -0.00000 0.00000 0.00000 2.49830 R13 2.46475 -0.00000 -0.00000 -0.00000 -0.00000 2.46475 R14 2.60059 -0.00000 -0.00000 0.00000 -0.00000 2.60059 R15 2.19841 -0.00000 -0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 -0.00000 -0.00000 -0.00000 -0.00000 2.93705 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 -0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 -0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 -0.00000 -0.00000 -0.00000 2.83815 R25 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R26 2.06433 0.00000 -0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 0.00000 -0.00000 0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 -0.00000 -0.00000 -0.00000 2.77178 R32 2.70029 0.00000 0.00000 -0.00000 0.00000 2.70029 R33 2.65167 -0.00000 -0.00000 -0.00000 -0.00000 2.65167 R34 2.65127 -0.00000 -0.00000 0.00000 -0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65140 -0.00000 -0.00000 -0.00000 -0.00000 2.65140 R38 2.05055 0.00000 0.00000 -0.00000 0.00000 2.05055 R39 2.64971 0.00000 0.00000 -0.00000 0.00000 2.64971 R40 2.62030 -0.00000 -0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 -0.00000 0.00000 0.00000 2.63934 R45 2.62198 -0.00000 -0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 -0.00000 -0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 -0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 -0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 -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 1.56443 -0.00000 -0.00000 -0.00000 -0.00000 1.56443 A2 1.85047 0.00000 0.00000 0.00000 0.00000 1.85047 A3 1.91559 -0.00000 -0.00000 -0.00000 -0.00000 1.91559 A4 2.11243 0.00000 0.00000 0.00000 0.00000 2.11243 A5 2.25108 -0.00000 -0.00000 -0.00000 -0.00000 2.25108 A6 1.78642 -0.00000 -0.00000 0.00000 -0.00000 1.78642 A7 1.78448 0.00000 -0.00000 -0.00000 -0.00000 1.78448 A8 1.96125 0.00000 -0.00000 0.00000 0.00000 1.96125 A9 2.01067 -0.00000 0.00000 -0.00000 0.00000 2.01067 A10 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15103 -0.00000 -0.00000 -0.00000 -0.00000 2.15103 A12 1.92756 0.00000 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 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90268 -0.00000 -0.00000 -0.00000 -0.00000 1.90267 A17 1.86640 -0.00000 0.00000 -0.00000 0.00000 1.86640 A18 1.93475 -0.00000 -0.00000 -0.00000 -0.00000 1.93475 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89779 0.00000 0.00000 0.00000 0.00000 1.89779 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2.09247 A58 2.09348 -0.00000 -0.00000 -0.00000 -0.00000 2.09348 A59 2.09722 -0.00000 0.00000 -0.00000 0.00000 2.09722 A60 2.08824 0.00000 -0.00000 0.00000 -0.00000 2.08824 A61 2.09302 -0.00000 -0.00000 -0.00000 -0.00000 2.09302 A62 2.10192 0.00000 0.00000 -0.00000 0.00000 2.10192 A63 2.10717 -0.00000 -0.00000 0.00000 -0.00000 2.10717 A64 2.08254 -0.00000 -0.00000 0.00000 -0.00000 2.08254 A65 2.09345 0.00000 0.00000 -0.00000 0.00000 2.09345 A66 2.10013 -0.00000 -0.00000 -0.00000 -0.00000 2.10013 A67 2.13671 0.00000 0.00000 0.00000 0.00000 2.13671 A68 2.04572 0.00000 0.00000 0.00000 0.00000 2.04572 A69 2.09382 -0.00000 -0.00000 -0.00000 -0.00000 2.09382 A70 2.08747 0.00000 -0.00000 0.00000 0.00000 2.08747 A71 2.10189 0.00000 0.00000 0.00000 0.00000 2.10189 A72 2.07048 -0.00000 -0.00000 -0.00000 -0.00000 2.07048 A73 2.07697 -0.00000 -0.00000 -0.00000 -0.00000 2.07697 A74 2.13573 0.00000 0.00000 0.00000 0.00000 2.13573 A75 2.06327 -0.00000 -0.00000 -0.00000 -0.00000 2.06327 A76 2.10042 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-0.00000 0.00494 D101 -3.10352 0.00000 0.00000 0.00000 0.00000 -3.10352 D102 0.03241 0.00000 0.00000 0.00000 0.00000 0.03241 D103 0.00100 0.00000 -0.00000 0.00000 -0.00000 0.00100 D104 3.13693 -0.00000 -0.00000 -0.00000 -0.00000 3.13693 D105 -0.02773 -0.00000 -0.00000 -0.00000 -0.00000 -0.02773 D106 3.10241 -0.00000 -0.00000 -0.00000 -0.00000 3.10241 D107 -3.13142 -0.00000 0.00000 0.00000 0.00000 -3.13141 D108 -0.00128 -0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.13922 -0.00000 -0.00000 -0.00000 -0.00000 3.13922 D110 0.00005 -0.00000 -0.00000 -0.00000 -0.00000 0.00005 D111 0.00334 -0.00000 -0.00000 -0.00000 -0.00000 0.00334 D112 -3.13584 0.00000 0.00000 0.00000 0.00000 -3.13584 D113 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D114 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D115 -0.00087 -0.00000 0.00000 -0.00000 0.00000 -0.00087 D116 3.14016 -0.00000 0.00000 0.00000 0.00000 3.14016 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 -0.00000 0.00000 0.00000 3.14113 D119 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D120 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13079 -0.00000 -0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 -0.00000 -0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 -0.00000 -0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 -0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000088 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.505030D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995443 7.984297 6.706313 2 9 0 -2.014303 10.796741 2.824212 3 9 0 2.463727 9.476349 0.054270 4 8 0 1.049214 8.394197 4.507366 5 7 0 1.083040 11.160034 5.095513 6 7 0 2.108694 10.875572 5.924556 7 7 0 2.700874 12.490034 4.453930 8 7 0 -0.529431 7.361501 6.476604 9 7 0 3.814989 4.264237 11.912594 10 6 0 3.051106 11.699981 5.501672 11 6 0 1.454080 12.114988 4.224471 12 6 0 -0.144467 10.404111 5.144606 13 6 0 -0.084091 9.167663 4.204841 14 6 0 -1.387654 8.322022 4.372605 15 6 0 -1.376630 7.099758 3.447387 16 6 0 -1.519683 7.874240 5.800090 17 6 0 -2.201417 7.296717 8.061958 18 6 0 -0.888169 7.035721 7.764634 19 6 0 3.016089 4.736459 11.211061 20 6 0 0.111762 6.450625 8.664182 21 6 0 -0.089865 6.417288 10.052423 22 6 0 0.857261 5.852835 10.892010 23 6 0 2.034530 5.316024 10.349380 24 6 0 2.251861 5.351052 8.964601 25 6 0 1.295156 5.914814 8.134204 26 6 0 0.062855 9.644521 2.768858 27 6 0 1.203644 9.323506 2.033384 28 6 0 1.350563 9.800488 0.738765 29 6 0 0.394172 10.599682 0.128425 30 6 0 -0.749348 10.926288 0.851619 31 6 0 -0.894018 10.448223 2.145030 32 1 0 4.024366 11.736124 5.972269 33 1 0 0.792804 12.501733 3.462253 34 1 0 0.850015 7.941968 5.352325 35 1 0 -2.242499 8.956748 4.125405 36 1 0 -2.739549 7.104408 8.979627 37 1 0 -0.985693 6.851837 10.484654 38 1 0 0.697473 5.832385 11.965093 39 1 0 3.163833 4.934675 8.549076 40 1 0 1.454574 5.937076 7.061519 41 1 0 1.972602 8.706125 2.481036 42 1 0 0.543380 10.955654 -0.885232 43 1 0 -1.529826 11.547841 0.425535 44 1 0 -0.974923 11.057095 4.874120 45 1 0 -0.276427 10.078954 6.177752 46 1 0 -0.498373 6.482906 3.651087 47 1 0 -2.273732 6.494762 3.601390 48 1 0 -1.346478 7.412752 2.400484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893178 0.000000 3 F 8.733753 5.428514 0.000000 4 O 4.621973 4.241504 4.796036 0.000000 5 N 5.414241 3.858020 5.491376 2.827881 0.000000 6 N 5.918009 5.159210 6.045174 3.047646 1.349147 7 N 7.604139 5.268407 5.338121 4.416641 2.190415 8 N 2.553793 5.229310 7.394454 2.726991 4.351589 9 N 9.344848 12.619546 13.023512 8.918716 10.074133 10 C 7.198488 5.800258 5.913014 3.990542 2.080816 11 C 6.558994 3.965877 5.037100 3.753429 1.344738 12 C 4.052468 3.005773 5.794388 2.422953 1.442429 13 C 4.016677 2.878498 4.879949 1.405044 2.474880 14 C 2.853986 2.985707 5.900307 2.441658 3.831610 15 C 3.744805 3.802980 5.648873 2.946836 5.025150 16 C 1.735287 4.200180 7.172779 2.922451 4.250533 17 C 1.714940 6.302315 9.520369 4.940262 5.874749 18 C 2.541740 6.310406 8.754517 4.026003 5.293376 19 C 8.184113 11.505264 12.134481 7.885884 9.077385 20 C 3.979966 7.583807 9.424294 4.683526 5.988098 21 C 4.700463 8.667762 10.762980 5.996110 6.959907 22 C 6.075074 9.888249 11.539809 6.874522 7.862361 23 C 6.759603 10.151820 11.112236 6.676461 7.915864 24 C 6.290313 9.249868 9.821249 5.529379 7.076740 25 C 4.973014 7.936104 8.907043 4.400203 6.065556 26 C 5.254816 2.375976 3.627872 2.357673 2.958188 27 C 6.423557 3.626432 2.351183 2.647272 3.572675 28 C 7.602497 4.082148 1.346378 4.033710 4.571781 29 C 7.848462 3.620339 2.355936 4.946551 5.045839 30 C 6.926594 2.346916 3.614131 4.796957 4.628489 31 C 5.593946 1.355652 4.073115 3.684536 3.622262 32 H 7.993294 6.874462 6.524177 4.708073 3.122816 33 H 6.729188 3.345735 4.853790 4.246158 2.133525 34 H 4.077085 4.769214 5.746980 0.978850 3.236696 35 H 2.858964 2.265116 6.244413 3.361210 4.105458 36 H 2.451049 7.214461 10.600103 6.001617 6.793131 37 H 4.426897 8.677712 11.295108 6.499823 7.202990 38 H 6.776660 10.749617 12.580374 7.893307 8.701933 39 H 7.115663 9.692832 9.658089 5.724975 7.417001 40 H 4.911205 7.321491 7.914947 3.567277 5.593077 41 H 6.561667 4.514848 2.592999 2.248545 3.694384 42 H 8.887282 4.508544 2.599758 5.991413 6.008519 43 H 7.368518 2.559790 4.514131 5.766997 5.365273 44 H 4.108713 2.313053 6.128133 3.364916 2.072395 45 H 3.472753 3.844693 6.735623 2.717705 2.046491 46 H 4.221841 4.646605 5.538216 2.604088 5.144196 47 H 3.518541 4.379307 6.626872 3.933270 5.938441 48 H 4.646064 3.475186 4.927556 3.337891 5.216114 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428674 6.389674 0.000000 9 N 9.081729 11.159600 7.616890 0.000000 10 C 1.321598 1.358164 5.709041 9.847524 0.000000 11 C 2.203397 1.322046 5.621570 11.239013 2.086615 12 C 2.430500 3.595007 3.343634 9.958966 3.466766 13 C 3.268436 4.342375 2.936232 9.932566 4.233658 14 C 4.599307 5.839093 2.466974 10.019209 5.691045 15 C 5.704438 6.833318 3.156329 10.327285 6.707233 16 C 4.710478 6.397719 1.304289 8.879952 5.968036 17 C 5.996144 8.001304 2.305012 7.760184 7.316611 18 C 5.206873 7.320623 1.376171 6.856120 6.511083 19 C 8.152252 10.289612 6.471216 1.163350 9.004942 20 C 5.574356 7.804113 2.454857 5.389467 6.796834 21 C 6.461366 8.718348 3.724411 4.831537 7.647345 22 C 7.174230 9.428691 4.867731 3.509043 8.249717 23 C 7.105853 9.309499 5.075063 2.592283 8.080137 24 C 6.307352 8.456526 4.238822 3.509302 7.275958 25 C 5.491222 7.665115 2.858261 4.832204 6.594069 26 C 3.957192 4.230313 4.394356 11.253172 4.541236 27 C 4.285935 4.257656 5.157055 11.402373 4.592360 28 C 5.350046 4.781156 6.511976 12.711331 5.402333 29 C 6.050689 5.253979 7.185975 13.809653 6.094402 30 C 5.822857 5.227425 6.663072 13.695301 6.055167 31 C 4.846001 4.735320 5.331352 12.482858 5.328972 32 H 2.100625 2.150666 6.334725 9.547796 1.081667 33 H 3.230928 2.150416 6.103819 12.181880 3.146738 34 H 3.243109 4.991763 1.871848 8.084176 4.357725 35 H 5.084458 6.085144 3.317763 10.924886 6.118962 36 H 6.860073 8.892981 3.349006 7.722100 8.169893 37 H 6.823501 9.041553 4.066005 5.637484 8.039301 38 H 7.994584 10.235012 5.828121 3.490093 9.041243 39 H 6.579946 8.606277 4.881068 3.490952 7.420832 40 H 5.109726 7.161986 2.511452 5.648263 6.180058 41 H 4.072204 4.329048 4.902320 10.586739 4.387548 42 H 6.987834 5.959509 8.262293 14.807526 6.901829 43 H 6.627971 5.917306 7.425744 14.614050 6.839243 44 H 3.262677 3.967538 4.052633 10.891570 4.125049 45 H 2.527352 4.201094 2.745519 9.134497 3.762617 46 H 5.591151 6.853125 2.959128 9.580192 6.575815 47 H 6.617722 7.836888 3.472849 10.541531 7.685003 48 H 6.028964 6.810028 4.157517 11.270941 6.880148 11 12 13 14 15 11 C 0.000000 12 C 2.515770 0.000000 13 C 3.324617 1.554222 0.000000 14 C 4.741728 2.544915 1.562860 0.000000 15 C 5.811136 3.913761 2.553552 1.532997 0.000000 16 C 5.413851 2.953155 2.505732 1.501884 2.481028 17 C 7.162730 4.732640 4.781304 3.914689 4.691837 18 C 6.619504 4.331707 4.226564 3.661955 4.345264 19 C 10.280807 8.883314 8.850638 8.888965 9.227989 20 C 7.321056 5.299351 5.225551 4.916097 5.463665 21 C 8.295334 6.323323 6.462106 6.129649 6.763729 22 C 9.166615 7.399340 7.522797 7.323877 7.871944 23 C 9.169370 7.597785 7.555067 7.514600 7.902862 24 C 8.297958 6.772603 6.532879 6.569563 6.831073 25 C 7.331673 5.582473 5.284245 5.209774 5.523476 26 C 3.187086 2.502825 1.520208 2.534756 3.001389 27 C 3.557520 3.558765 2.529382 3.631770 3.688126 28 C 4.185424 4.691579 3.804258 4.784192 4.697676 29 C 4.494124 5.048807 4.347020 5.135729 5.138163 30 C 4.200504 4.366725 3.844402 4.425718 4.666243 31 C 3.551865 3.092124 2.557076 3.118734 3.625089 32 H 3.131246 4.454038 5.157539 6.595831 7.552594 33 H 1.080664 2.847597 3.526528 4.801367 5.821340 34 H 4.364750 2.663511 1.921355 2.472136 3.048943 35 H 4.863023 2.745062 2.170144 1.093044 2.158205 36 H 8.081086 5.685937 5.840126 4.953267 5.697653 37 H 8.534819 6.468572 6.753665 6.299219 7.052477 38 H 9.998038 8.254004 8.482714 8.257840 8.857734 39 H 8.554669 7.242237 6.880377 7.045074 7.164539 40 H 6.798193 5.117215 4.578733 4.582193 4.735979 41 H 3.863777 3.802596 2.722958 3.875163 3.838177 42 H 5.318129 6.093954 5.431341 6.189487 6.109497 43 H 4.863874 5.049452 4.694523 5.099557 5.379638 44 H 2.727863 1.090508 2.193506 2.811136 4.225807 45 H 3.309894 1.091115 2.181702 2.753215 4.188192 46 H 5.988421 4.210902 2.772399 2.166508 1.092399 47 H 6.772869 4.711506 3.507575 2.172276 1.092945 48 H 5.768975 4.233587 2.815854 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726415 6.610153 5.692775 0.000000 20 C 3.590448 2.535615 1.466761 4.226117 0.000000 21 C 4.716929 3.032160 2.500745 3.716796 1.403202 22 C 5.971900 4.410159 3.771767 2.451249 2.424116 23 C 6.314502 5.205639 4.263852 1.428932 2.797185 24 C 5.532191 4.942879 3.760028 2.451194 2.424733 25 C 4.148584 3.760438 2.481919 3.717146 1.402993 26 C 3.850544 6.217397 5.715598 10.202031 6.705088 27 C 4.868774 7.214293 6.515893 10.419007 7.308429 28 C 6.129091 8.515550 7.875195 11.751057 8.693012 29 C 6.577132 8.977061 8.523961 12.809241 9.494924 30 C 5.864792 8.201907 7.933824 12.641619 9.044845 31 C 4.514013 6.830178 6.574584 11.406406 7.713089 32 H 6.758718 7.926885 7.031313 8.800959 7.105727 33 H 5.676863 7.564049 7.156356 11.193145 8.008732 34 H 2.412581 4.131549 3.108344 7.020822 3.706416 35 H 2.121051 4.272452 4.332268 9.781109 5.694181 36 H 3.491442 1.081058 2.215522 6.611645 2.942264 37 H 4.824478 2.746881 2.727973 4.584402 2.163214 38 H 6.862376 5.077626 4.648240 2.673125 3.409001 39 H 6.175216 5.882383 4.631249 2.673440 3.409764 40 H 3.766963 4.026881 2.681387 4.593311 2.152999 41 H 4.889193 7.110243 6.236238 9.646784 6.839685 42 H 7.644924 10.048579 9.603925 13.824361 10.567539 43 H 6.510092 8.765732 8.639058 13.542076 9.826074 44 H 3.359278 5.080064 4.953185 9.799767 6.063417 45 H 2.559117 3.872552 3.486214 8.044694 4.415631 46 H 2.756283 4.797752 4.168790 8.517906 5.050191 47 H 2.702930 4.532662 4.420975 9.432970 5.596820 48 H 3.435155 5.726838 5.396879 10.189248 6.502774 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411227 1.403059 0.000000 24 C 2.793545 2.431378 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967978 8.999643 8.949173 7.849385 6.649528 27 C 8.626949 9.520546 9.268553 8.057351 6.989103 28 C 10.013246 10.904848 10.627425 9.395435 8.354284 29 C 10.780188 11.772926 11.622209 10.444000 9.319456 30 C 10.267463 11.363564 11.376841 10.291306 9.073638 31 C 8.911900 10.034652 10.110748 9.076577 7.823969 32 H 7.865403 8.297439 8.020987 7.270830 6.783082 33 H 9.012764 9.970622 10.030395 9.139853 8.091167 34 H 5.029805 5.920527 5.767947 4.661175 3.470786 35 H 6.797958 8.064102 8.383657 7.524502 6.151328 36 H 2.940043 4.261536 5.278861 5.290431 4.290538 37 H 1.085433 2.135515 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413320 3.878109 39 H 3.878755 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144949 1.084694 41 H 8.174254 8.951521 8.567815 7.305553 6.341030 42 H 11.858754 12.839031 12.658809 11.460788 10.359800 43 H 11.003319 12.152300 12.248383 11.207898 9.956661 44 H 7.008991 8.164327 8.484997 7.726777 6.498035 45 H 5.334386 6.431918 6.740067 6.042501 4.861856 46 H 6.414693 7.393626 7.255642 6.089196 4.861873 47 H 6.811101 7.960423 8.092336 7.110070 5.798250 48 H 7.818068 8.910433 8.888893 7.764423 6.488265 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507287 5.412210 6.187526 6.972828 7.047357 33 H 3.029403 3.508787 3.876237 3.858901 3.416968 34 H 3.192587 3.612350 4.998958 5.878807 5.632094 35 H 2.761867 4.048082 5.009124 5.062324 4.101983 36 H 7.271815 8.289962 9.586954 10.019029 9.199575 37 H 8.272366 9.073385 10.446770 11.099633 10.461949 38 H 9.975262 10.539591 11.924882 12.764240 12.310582 39 H 8.075248 8.096816 9.378969 10.520014 10.510151 40 H 5.840289 6.067373 7.410398 8.422123 8.265130 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383488 2.165420 1.084906 44 H 2.739429 3.977595 4.907964 4.960370 4.030944 45 H 3.453173 4.465098 5.683945 6.108619 5.413809 46 H 3.330032 3.685490 4.786078 5.491232 5.257723 47 H 4.009206 4.748956 5.679610 6.002464 5.433545 48 H 2.665091 3.207626 3.966941 4.283531 3.885934 31 32 33 34 35 31 C 0.000000 32 H 6.363721 0.000000 33 H 2.966033 4.162851 0.000000 34 H 4.428285 4.985625 4.936305 0.000000 35 H 2.822195 7.099960 4.713784 3.478327 0.000000 36 H 7.829356 8.731984 8.488230 5.171441 5.219358 37 H 9.082496 8.325778 9.186865 5.558688 6.815443 38 H 10.966879 9.046341 10.806830 6.942788 8.936766 39 H 9.374283 7.323944 9.421142 4.961530 8.060668 40 H 7.073769 6.435779 7.515809 2.703040 5.604243 41 H 3.371248 5.057601 4.094062 3.176230 4.531428 42 H 3.392062 7.729923 4.620952 6.934222 6.071509 43 H 2.137773 7.851799 3.940327 6.552803 4.572823 44 H 2.797356 5.163323 2.684251 3.641853 2.564913 45 H 4.096417 4.613595 3.793026 2.552825 3.055637 46 H 4.260104 7.310223 6.158659 2.615573 3.063796 47 H 4.433334 8.529887 6.745866 3.862379 2.517328 48 H 3.079620 7.764995 5.621530 3.717258 2.482363 36 37 38 39 40 36 H 0.000000 37 H 2.324846 0.000000 38 H 4.726962 2.462525 0.000000 39 H 6.304208 4.963924 4.307898 0.000000 40 H 4.757360 4.302272 4.962781 2.477741 0.000000 41 H 8.185447 8.731998 9.991579 7.243202 5.377435 42 H 11.087162 12.184157 13.834828 11.494569 9.442841 43 H 9.714938 11.114604 13.068615 11.478516 9.188233 44 H 5.965973 7.011591 8.965289 8.253401 6.074682 45 H 4.771310 5.428328 7.243973 6.627381 4.575212 46 H 5.813989 6.860848 8.424721 6.308651 3.967743 47 H 5.432687 7.011838 8.900468 7.515357 5.117008 48 H 6.732076 8.111633 9.907423 8.018039 5.634604 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465625 5.956984 4.509840 0.000000 45 H 4.539658 7.164246 6.067672 1.773165 0.000000 46 H 3.523839 6.455146 6.092754 4.758793 4.400552 47 H 4.916978 6.925709 6.014404 4.911377 4.844925 48 H 3.563087 5.188414 4.586175 4.420199 4.745671 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327057 0.0737501 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8660172684 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8116108085 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals 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-38177.chk" B after Tr= -0.000021 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= 0.000020 0.000003 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1892. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3571 1028. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1892. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2239 199. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 A.U. after 2 cycles NFock= 2 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 -0.000000284 -0.000002986 -0.000001878 2 9 -0.000000509 -0.000001590 -0.000000918 3 9 0.000002133 0.000002628 0.000001281 4 8 0.000000601 0.000000758 0.000000363 5 7 -0.000001958 0.000000740 0.000000762 6 7 -0.000002348 0.000001422 0.000001226 7 7 -0.000002797 0.000002234 0.000001847 8 7 0.000000415 -0.000000906 -0.000000537 9 7 0.000000164 0.000001951 0.000001269 10 6 -0.000002659 0.000002272 0.000002019 11 6 -0.000002521 0.000001020 0.000001236 12 6 -0.000001385 -0.000000309 0.000000039 13 6 0.000000170 -0.000000154 -0.000000163 14 6 0.000000747 -0.000001294 -0.000001001 15 6 0.000002300 -0.000001128 -0.000001134 16 6 0.000000428 -0.000001665 -0.000001079 17 6 -0.000000388 -0.000002550 -0.000001532 18 6 0.000000123 -0.000001383 -0.000001032 19 6 -0.000000034 0.000001484 0.000000742 20 6 0.000000034 -0.000000690 -0.000000395 21 6 -0.000000709 -0.000001028 -0.000000608 22 6 -0.000000600 -0.000000407 -0.000000132 23 6 0.000000150 0.000000653 0.000000525 24 6 0.000000779 0.000001091 0.000000580 25 6 0.000000731 0.000000411 0.000000117 26 6 0.000000500 0.000000186 -0.000000000 27 6 0.000001147 0.000001285 0.000000583 28 6 0.000001420 0.000001587 0.000000786 29 6 0.000001143 0.000000851 0.000000344 30 6 0.000000462 -0.000000218 -0.000000235 31 6 0.000000201 -0.000000593 -0.000000338 32 1 -0.000002991 0.000003063 0.000002480 33 1 -0.000002270 0.000000695 0.000000866 34 1 0.000000543 0.000000447 0.000000204 35 1 0.000000348 -0.000001985 -0.000001329 36 1 -0.000000697 -0.000003146 -0.000001866 37 1 -0.000001285 -0.000001867 -0.000000965 38 1 -0.000001234 -0.000000660 -0.000000212 39 1 0.000001366 0.000001915 0.000000977 40 1 0.000001320 0.000000691 0.000000232 41 1 0.000001452 0.000001847 0.000000910 42 1 0.000001363 0.000001143 0.000000484 43 1 0.000000144 -0.000000811 -0.000000552 44 1 -0.000001828 -0.000001049 -0.000000321 45 1 -0.000001715 -0.000000615 -0.000000089 46 1 0.000002710 -0.000000435 -0.000000759 47 1 0.000002722 -0.000001938 -0.000001721 48 1 0.000002597 -0.000000966 -0.000001075 ------------------------------------------------------------------- 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 0.000000154 RMS 0.000000032 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= -1.91D-11 DEPred=-2.51D-11 R= 7.62D-01 Trust test= 7.62D-01 RLast= 5.85D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 1 ITU= -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00228 0.00302 0.00332 0.00485 0.00649 Eigenvalues --- 0.00865 0.00970 0.01468 0.01542 0.01650 Eigenvalues --- 0.01807 0.01894 0.02044 0.02064 0.02125 Eigenvalues --- 0.02138 0.02153 0.02169 0.02180 0.02185 Eigenvalues --- 0.02196 0.02204 0.02216 0.02219 0.02227 Eigenvalues --- 0.02233 0.02241 0.02246 0.02285 0.02403 Eigenvalues --- 0.02483 0.02530 0.02663 0.03239 0.04664 Eigenvalues --- 0.04752 0.04899 0.05212 0.05443 0.05550 Eigenvalues --- 0.05636 0.05974 0.06068 0.06735 0.07178 Eigenvalues --- 0.07239 0.08452 0.08491 0.09367 0.12620 Eigenvalues --- 0.15033 0.15666 0.15815 0.15924 0.15989 Eigenvalues --- 0.15999 0.16000 0.16003 0.16009 0.16011 Eigenvalues --- 0.16017 0.16082 0.16235 0.16887 0.18445 Eigenvalues --- 0.19143 0.20604 0.21051 0.22022 0.22179 Eigenvalues --- 0.22559 0.22943 0.23352 0.23601 0.23970 Eigenvalues --- 0.24225 0.24721 0.24974 0.24991 0.25050 Eigenvalues --- 0.25185 0.25327 0.25809 0.25841 0.27030 Eigenvalues --- 0.27219 0.28408 0.29582 0.30134 0.30497 Eigenvalues --- 0.31616 0.33439 0.34406 0.34470 0.34543 Eigenvalues --- 0.34597 0.34741 0.34860 0.34952 0.35293 Eigenvalues --- 0.35360 0.35392 0.35413 0.35437 0.35456 Eigenvalues --- 0.35657 0.35904 0.35935 0.36521 0.37087 Eigenvalues --- 0.40519 0.41315 0.42155 0.42248 0.42314 Eigenvalues --- 0.42917 0.43744 0.45370 0.46314 0.46391 Eigenvalues --- 0.46698 0.47017 0.47161 0.47338 0.47694 Eigenvalues --- 0.48004 0.48227 0.49569 0.51169 0.52348 Eigenvalues --- 0.52871 0.54068 0.54431 0.55965 0.59523 Eigenvalues --- 0.64120 0.67312 1.26046 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-1.96586713D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.27686356D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001865 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 0.00000 0.00000 -0.00000 -0.00000 3.27922 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R4 2.54429 0.00000 0.00000 -0.00000 -0.00000 2.54429 R5 2.65515 -0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.84976 0.00000 0.00000 0.00000 0.00000 1.84976 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54119 -0.00000 0.00000 -0.00000 -0.00000 2.54119 R9 2.72580 -0.00000 0.00000 -0.00000 -0.00000 2.72580 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49830 0.00000 0.00000 -0.00000 -0.00000 2.49830 R13 2.46475 0.00000 0.00000 0.00000 0.00000 2.46475 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06555 0.00000 0.00000 -0.00000 -0.00000 2.06555 R26 2.06433 0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 -0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70029 -0.00000 0.00000 -0.00000 -0.00000 2.70029 R33 2.65167 -0.00000 0.00000 -0.00000 -0.00000 2.65167 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 -0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65140 -0.00000 0.00000 -0.00000 -0.00000 2.65140 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64971 -0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 -0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 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 1.56443 -0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85047 -0.00000 0.00000 0.00000 0.00000 1.85047 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11243 -0.00000 0.00000 0.00000 0.00000 2.11243 A5 2.25108 -0.00000 0.00000 -0.00000 -0.00000 2.25108 A6 1.78642 0.00000 0.00000 0.00000 0.00000 1.78642 A7 1.78448 -0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96125 -0.00000 0.00000 -0.00000 -0.00000 1.96125 A9 2.01067 -0.00000 0.00000 -0.00000 -0.00000 2.01067 A10 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15103 0.00000 0.00000 -0.00000 -0.00000 2.15103 A12 1.92756 0.00000 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 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90267 -0.00000 0.00000 -0.00000 -0.00000 1.90267 A17 1.86640 -0.00000 0.00000 0.00000 0.00000 1.86640 A18 1.93475 -0.00000 0.00000 -0.00000 -0.00000 1.93475 A19 1.91788 -0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89779 0.00000 0.00000 -0.00000 -0.00000 1.89779 A21 1.91674 0.00000 0.00000 0.00000 0.00000 1.91674 A22 1.93029 0.00000 0.00000 -0.00000 -0.00000 1.93029 A23 1.87349 -0.00000 0.00000 0.00000 0.00000 1.87349 A24 1.91044 -0.00000 0.00000 -0.00000 -0.00000 1.91044 A25 1.90219 0.00000 0.00000 -0.00000 -0.00000 1.90219 A26 1.93024 0.00000 0.00000 0.00000 0.00000 1.93024 A27 1.93973 0.00000 0.00000 -0.00000 -0.00000 1.93973 A28 1.91418 -0.00000 0.00000 -0.00000 -0.00000 1.91418 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91405 0.00000 0.00000 0.00000 0.00000 1.91406 A31 1.90935 -0.00000 0.00000 0.00000 0.00000 1.90935 A32 1.89582 0.00000 0.00000 0.00000 0.00000 1.89582 A33 1.92139 -0.00000 0.00000 0.00000 0.00000 1.92139 A34 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A35 1.92829 0.00000 0.00000 -0.00000 -0.00000 1.92829 A36 1.89764 -0.00000 0.00000 -0.00000 -0.00000 1.89764 A37 1.89452 -0.00000 0.00000 -0.00000 -0.00000 1.89452 A38 1.89240 -0.00000 0.00000 -0.00000 -0.00000 1.89240 A39 1.98203 0.00000 0.00000 0.00000 0.00000 1.98203 A40 2.15581 -0.00000 0.00000 0.00000 0.00000 2.15582 A41 2.14534 0.00000 0.00000 -0.00000 -0.00000 2.14534 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10815 0.00000 0.00000 0.00000 0.00000 2.10815 A44 2.24822 -0.00000 0.00000 -0.00000 -0.00000 2.24822 A45 1.99045 0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08372 0.00000 0.00000 0.00000 0.00000 2.08372 A47 2.20895 -0.00000 0.00000 -0.00000 -0.00000 2.20894 A48 2.11562 -0.00000 0.00000 -0.00000 -0.00000 2.11562 A49 2.08943 0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07813 0.00000 0.00000 0.00000 0.00000 2.07813 A51 2.10696 -0.00000 0.00000 -0.00000 -0.00000 2.10696 A52 2.09791 0.00000 0.00000 -0.00000 -0.00000 2.09791 A53 2.07814 -0.00000 0.00000 0.00000 0.00000 2.07814 A54 2.08860 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A55 2.10152 -0.00000 0.00000 -0.00000 -0.00000 2.10152 A56 2.09302 0.00000 0.00000 0.00000 0.00000 2.09302 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09348 0.00000 0.00000 -0.00000 -0.00000 2.09348 A59 2.09722 -0.00000 0.00000 0.00000 0.00000 2.09722 A60 2.08824 0.00000 0.00000 -0.00000 -0.00000 2.08824 A61 2.09302 0.00000 0.00000 -0.00000 -0.00000 2.09302 A62 2.10192 -0.00000 0.00000 0.00000 0.00000 2.10192 A63 2.10717 -0.00000 0.00000 -0.00000 -0.00000 2.10717 A64 2.08254 0.00000 0.00000 -0.00000 -0.00000 2.08254 A65 2.09345 -0.00000 0.00000 0.00000 0.00000 2.09345 A66 2.10013 0.00000 0.00000 -0.00000 -0.00000 2.10013 A67 2.13671 -0.00000 0.00000 0.00000 0.00000 2.13671 A68 2.04572 -0.00000 0.00000 -0.00000 -0.00000 2.04572 A69 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08747 -0.00000 0.00000 -0.00000 -0.00000 2.08747 A71 2.10189 -0.00000 0.00000 0.00000 0.00000 2.10189 A72 2.07048 0.00000 0.00000 0.00000 0.00000 2.07048 A73 2.07697 -0.00000 0.00000 -0.00000 -0.00000 2.07697 A74 2.13573 0.00000 0.00000 -0.00000 -0.00000 2.13573 A75 2.06327 -0.00000 0.00000 0.00000 0.00000 2.06327 A76 2.10042 0.00000 0.00000 -0.00000 -0.00000 2.10042 A77 2.11950 0.00000 0.00000 0.00000 0.00000 2.11950 A78 2.08233 -0.00000 0.00000 -0.00000 -0.00000 2.08233 A79 2.11929 0.00000 0.00000 0.00000 0.00000 2.11929 A80 2.08156 0.00000 0.00000 -0.00000 -0.00000 2.08156 A81 2.08326 -0.00000 0.00000 0.00000 0.00000 2.08326 A82 2.05437 -0.00000 0.00000 -0.00000 -0.00000 2.05437 A83 2.14550 0.00000 0.00000 0.00000 0.00000 2.14550 A84 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14206 -0.00000 0.00000 -0.00000 -0.00000 3.14206 D1 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D2 3.14059 0.00000 0.00000 0.00000 0.00000 3.14060 D3 0.00746 -0.00000 0.00000 -0.00000 -0.00000 0.00746 D4 -3.10984 -0.00000 0.00000 0.00000 0.00000 -3.10984 D5 1.28385 -0.00000 0.00000 0.00000 0.00000 1.28385 D6 -0.82652 0.00000 0.00000 0.00000 0.00000 -0.82652 D7 -2.93370 -0.00000 0.00000 0.00000 0.00000 -2.93370 D8 0.00848 0.00000 0.00000 -0.00000 -0.00000 0.00848 D9 3.06138 0.00000 0.00000 0.00000 0.00000 3.06138 D10 -0.01004 -0.00000 0.00000 0.00000 0.00000 -0.01004 D11 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3.13079 -0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-7.034018D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995439 7.984304 6.706315 2 9 0 -2.014304 10.796734 2.824210 3 9 0 2.463738 9.476361 0.054277 4 8 0 1.049216 8.394196 4.507367 5 7 0 1.083033 11.160038 5.095511 6 7 0 2.108693 10.875578 5.924546 7 7 0 2.700853 12.490056 4.453930 8 7 0 -0.529430 7.361495 6.476602 9 7 0 3.814982 4.264222 11.912593 10 6 0 3.051097 11.699997 5.501664 11 6 0 1.454061 12.115001 4.224475 12 6 0 -0.144470 10.404108 5.144607 13 6 0 -0.084089 9.167661 4.204841 14 6 0 -1.387651 8.322017 4.372603 15 6 0 -1.376622 7.099752 3.447386 16 6 0 -1.519681 7.874236 5.800089 17 6 0 -2.201412 7.296725 8.061961 18 6 0 -0.888166 7.035722 7.764634 19 6 0 3.016083 4.736447 11.211059 20 6 0 0.111763 6.450623 8.664182 21 6 0 -0.089850 6.417314 10.052425 22 6 0 0.857274 5.852858 10.892012 23 6 0 2.034526 5.316015 10.349379 24 6 0 2.251844 5.351016 8.964597 25 6 0 1.295141 5.914781 8.134200 26 6 0 0.062858 9.644520 2.768859 27 6 0 1.203650 9.323511 2.033388 28 6 0 1.350571 9.800495 0.738769 29 6 0 0.394178 10.599686 0.128428 30 6 0 -0.749345 10.926287 0.851620 31 6 0 -0.894016 10.448220 2.145030 32 1 0 4.024359 11.736144 5.972256 33 1 0 0.792777 12.501747 3.462264 34 1 0 0.850017 7.941965 5.352325 35 1 0 -2.242497 8.956740 4.125401 36 1 0 -2.739543 7.104421 8.979632 37 1 0 -0.985666 6.851889 10.484658 38 1 0 0.697497 5.832431 11.965097 39 1 0 3.163804 4.934614 8.549070 40 1 0 1.454548 5.937022 7.061514 41 1 0 1.972609 8.706132 2.481041 42 1 0 0.543387 10.955660 -0.885227 43 1 0 -1.529824 11.547838 0.425535 44 1 0 -0.974929 11.057087 4.874122 45 1 0 -0.276426 10.078950 6.177754 46 1 0 -0.498365 6.482901 3.651089 47 1 0 -2.273724 6.494755 3.601387 48 1 0 -1.346467 7.412746 2.400483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893171 0.000000 3 F 8.733753 5.428514 0.000000 4 O 4.621971 4.241504 4.796036 0.000000 5 N 5.414231 3.858016 5.491371 2.827885 0.000000 6 N 5.918005 5.159206 6.045157 3.047645 1.349147 7 N 7.604128 5.268399 5.338120 4.416653 2.190415 8 N 2.553793 5.229310 7.394455 2.726991 4.351595 9 N 9.344847 12.619547 13.023513 8.918717 10.074146 10 C 7.198482 5.800252 5.913000 3.990547 2.080815 11 C 6.558981 3.965870 5.037104 3.753440 1.344738 12 C 4.052457 3.005774 5.794387 2.422953 1.442429 13 C 4.016673 2.878498 4.879948 1.405044 2.474880 14 C 2.853987 2.985706 5.900309 2.441658 3.831611 15 C 3.744812 3.802980 5.648878 2.946835 5.025150 16 C 1.735287 4.200178 7.172780 2.922451 4.250534 17 C 1.714940 6.302309 9.520369 4.940259 5.874741 18 C 2.541740 6.310403 8.754518 4.026002 5.293375 19 C 8.184112 11.505264 12.134482 7.885885 9.077397 20 C 3.979965 7.583806 9.424295 4.683525 5.988102 21 C 4.700463 8.667752 10.762971 5.996099 6.959891 22 C 6.075074 9.888241 11.539801 6.874514 7.862350 23 C 6.759603 10.151821 11.112237 6.676461 7.915874 24 C 6.290311 9.249876 9.821261 5.529390 7.076770 25 C 4.973013 7.936112 8.907055 4.400216 6.065586 26 C 5.254812 2.375976 3.627872 2.357673 2.958184 27 C 6.423556 3.626432 2.351183 2.647272 3.572671 28 C 7.602496 4.082148 1.346378 4.033711 4.571776 29 C 7.848460 3.620339 2.355936 4.946551 5.045833 30 C 6.926590 2.346916 3.614131 4.796957 4.628483 31 C 5.593941 1.355652 4.073115 3.684536 3.622257 32 H 7.993291 6.874455 6.524157 4.708077 3.122816 33 H 6.729171 3.345727 4.853807 4.246172 2.133525 34 H 4.077083 4.769214 5.746980 0.978850 3.236703 35 H 2.858963 2.265115 6.244413 3.361210 4.105457 36 H 2.451050 7.214455 10.600103 6.001614 6.793122 37 H 4.426898 8.677693 11.295091 6.499804 7.202955 38 H 6.776660 10.749604 12.580360 7.893294 8.701910 39 H 7.115661 9.692847 9.658109 5.724994 7.417047 40 H 4.911203 7.321507 7.914969 3.567304 5.593128 41 H 6.561667 4.514848 2.592999 2.248545 3.694381 42 H 8.887280 4.508544 2.599758 5.991413 6.008512 43 H 7.368514 2.559789 4.514131 5.766997 5.365267 44 H 4.108696 2.313055 6.128135 3.364916 2.072395 45 H 3.472743 3.844696 6.735620 2.717704 2.046492 46 H 4.221847 4.646606 5.538223 2.604087 5.144198 47 H 3.518552 4.379307 6.626877 3.933270 5.938441 48 H 4.646070 3.475187 4.927560 3.337889 5.216113 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428683 6.389684 0.000000 9 N 9.081748 11.159627 7.616889 0.000000 10 C 1.321598 1.358164 5.709052 9.847552 0.000000 11 C 2.203397 1.322046 5.621578 11.239032 2.086615 12 C 2.430501 3.595007 3.343635 9.958970 3.466766 13 C 3.268434 4.342379 2.936233 9.932567 4.233658 14 C 4.599307 5.839095 2.466974 10.019208 5.691047 15 C 5.704437 6.833323 3.156326 10.327279 6.707235 16 C 4.710482 6.397721 1.304290 8.879951 5.968041 17 C 5.996143 8.001298 2.305012 7.760183 7.316610 18 C 5.206878 7.320627 1.376170 6.856120 6.511090 19 C 8.152270 10.289637 6.471215 1.163350 9.004968 20 C 5.574366 7.804124 2.454857 5.389467 6.796847 21 C 6.461353 8.718335 3.724408 4.831536 7.647334 22 C 7.174224 9.428684 4.867729 3.509043 8.249713 23 C 7.105869 9.309520 5.075062 2.592283 8.080160 24 C 6.307391 8.456573 4.238824 3.509302 7.276007 25 C 5.491260 7.665159 2.858264 4.832204 6.594115 26 C 3.957184 4.230313 4.394356 11.253173 4.541230 27 C 4.285923 4.257658 5.157056 11.402375 4.592351 28 C 5.350032 4.781152 6.511978 12.711332 5.402320 29 C 6.050675 5.253971 7.185976 13.809654 6.094388 30 C 5.822846 5.227416 6.663072 13.695302 6.055154 31 C 4.845993 4.735313 5.331352 12.482859 5.328964 32 H 2.100625 2.150666 6.334739 9.547830 1.081667 33 H 3.230928 2.150416 6.103823 12.181896 3.146738 34 H 3.243114 4.991777 1.871849 8.084177 4.357736 35 H 5.084458 6.085142 3.317764 10.924886 6.118962 36 H 6.860070 8.892972 3.349006 7.722098 8.169889 37 H 6.823470 9.041517 4.066000 5.637485 8.039268 38 H 7.994564 10.234991 5.828118 3.490093 9.041225 39 H 6.580003 8.606347 4.881071 3.490951 7.420903 40 H 5.109787 7.162054 2.511456 5.648263 6.180128 41 H 4.072191 4.329054 4.902322 10.586740 4.387542 42 H 6.987819 5.959499 8.262293 14.807527 6.901813 43 H 6.627961 5.917294 7.425744 14.614052 6.839230 44 H 3.262678 3.967535 4.052630 10.891571 4.125049 45 H 2.527355 4.201094 2.745521 9.134498 3.762619 46 H 5.591151 6.853134 2.959124 9.580185 6.575819 47 H 6.617723 7.836892 3.472846 10.541525 7.685006 48 H 6.028960 6.810031 4.157514 11.270935 6.880146 11 12 13 14 15 11 C 0.000000 12 C 2.515770 0.000000 13 C 3.324621 1.554222 0.000000 14 C 4.741730 2.544915 1.562861 0.000000 15 C 5.811141 3.913761 2.553552 1.532997 0.000000 16 C 5.413851 2.953153 2.505731 1.501884 2.481028 17 C 7.162720 4.732630 4.781300 3.914689 4.691841 18 C 6.619504 4.331703 4.226562 3.661955 4.345264 19 C 10.280824 8.883317 8.850639 8.888963 9.227984 20 C 7.321061 5.299349 5.225550 4.916097 5.463663 21 C 8.295318 6.323305 6.462095 6.129646 6.763730 22 C 9.166605 7.399327 7.522788 7.323874 7.871944 23 C 9.169384 7.597786 7.555067 7.514599 7.902857 24 C 8.297994 6.772620 6.532888 6.569564 6.831065 25 C 7.331708 5.582490 5.284256 5.209776 5.523468 26 C 3.187089 2.502825 1.520208 2.534756 3.001391 27 C 3.557526 3.558764 2.529382 3.631771 3.688129 28 C 4.185427 4.691577 3.804258 4.784193 4.697680 29 C 4.494122 5.048806 4.347020 5.135730 5.138167 30 C 4.200499 4.366724 3.844402 4.425718 4.666246 31 C 3.551861 3.092124 2.557076 3.118734 3.625090 32 H 3.131246 4.454038 5.157539 6.595833 7.552595 33 H 1.080664 2.847596 3.526535 4.801368 5.821346 34 H 4.364762 2.663512 1.921355 2.472135 3.048940 35 H 4.863020 2.745063 2.170144 1.093044 2.158205 36 H 8.081073 5.685926 5.840121 4.953268 5.697659 37 H 8.534782 6.468540 6.753646 6.299213 7.052480 38 H 9.998015 8.253982 8.482700 8.257835 8.857735 39 H 8.554724 7.242266 6.880394 7.045078 7.164529 40 H 6.798250 5.117249 4.578756 4.582198 4.735967 41 H 3.863786 3.802595 2.722958 3.875165 3.838180 42 H 5.318126 6.093953 5.431341 6.189488 6.109501 43 H 4.863866 5.049452 4.694523 5.099557 5.379640 44 H 2.727859 1.090508 2.193505 2.811133 4.225806 45 H 3.309892 1.091115 2.181703 2.753217 4.188193 46 H 5.988429 4.210902 2.772400 2.166508 1.092399 47 H 6.772871 4.711506 3.507575 2.172276 1.092945 48 H 5.768978 4.233587 2.815854 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726414 6.610152 5.692774 0.000000 20 C 3.590448 2.535614 1.466761 4.226116 0.000000 21 C 4.716927 3.032162 2.500745 3.716796 1.403202 22 C 5.971899 4.410160 3.771767 2.451249 2.424116 23 C 6.314501 5.205638 4.263851 1.428932 2.797185 24 C 5.532192 4.942876 3.760028 2.451194 2.424733 25 C 4.148586 3.760435 2.481918 3.717146 1.402993 26 C 3.850544 6.217394 5.715596 10.202032 6.705088 27 C 4.868775 7.214291 6.515893 10.419008 7.308429 28 C 6.129092 8.515549 7.875194 11.751058 8.693012 29 C 6.577132 8.977059 8.523960 12.809242 9.494924 30 C 5.864791 8.201904 7.933822 12.641620 9.044844 31 C 4.514012 6.830174 6.574582 11.406407 7.713087 32 H 6.758724 7.926887 7.031323 8.800991 7.105745 33 H 5.676860 7.564036 7.156353 11.193159 8.008735 34 H 2.412581 4.131547 3.108342 7.020823 3.706415 35 H 2.121051 4.272451 4.332267 9.781109 5.694181 36 H 3.491443 1.081058 2.215522 6.611642 2.942262 37 H 4.824474 2.746886 2.727972 4.584403 2.163214 38 H 6.862374 5.077628 4.648239 2.673125 3.409001 39 H 6.175218 5.882380 4.631248 2.673439 3.409764 40 H 3.766966 4.026876 2.681386 4.593311 2.152999 41 H 4.889194 7.110242 6.236238 9.646785 6.839686 42 H 7.644925 10.048577 9.603924 13.824362 10.567539 43 H 6.510091 8.765728 8.639056 13.542077 9.826073 44 H 3.359272 5.080049 4.953177 9.799767 6.063412 45 H 2.559116 3.872542 3.486209 8.044695 4.415628 46 H 2.756284 4.797756 4.168789 8.517899 5.050188 47 H 2.702932 4.532671 4.420977 9.432964 5.596820 48 H 3.435156 5.726842 5.396878 10.189243 6.502771 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411227 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967968 8.999634 8.949173 7.849395 6.649538 27 C 8.626939 9.520538 9.268554 8.057362 6.989115 28 C 10.013237 10.904840 10.627425 9.395445 8.354295 29 C 10.780178 11.772918 11.622210 10.444010 9.319467 30 C 10.267453 11.363555 11.376841 10.291316 9.073648 31 C 8.911890 10.034644 10.110748 9.076586 7.823979 32 H 7.865396 8.297439 8.021016 7.270886 6.783134 33 H 9.012745 9.970609 10.030406 9.139885 8.091198 34 H 5.029796 5.920520 5.767947 4.661184 3.470798 35 H 6.797955 8.064100 8.383657 7.524504 6.151331 36 H 2.940047 4.261538 5.278858 5.290425 4.290533 37 H 1.085433 2.135516 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144950 1.084695 41 H 8.174245 8.951513 8.567816 7.305564 6.341042 42 H 11.858744 12.839022 12.658810 11.460798 10.359810 43 H 11.003309 12.152291 12.248383 11.207907 9.956670 44 H 7.008971 8.164311 8.484996 7.726791 6.498049 45 H 5.334366 6.431902 6.740067 6.042517 4.861873 46 H 6.414693 7.393624 7.255635 6.089185 4.861863 47 H 6.811108 7.960427 8.092332 7.110058 5.798238 48 H 7.818068 8.910432 8.888888 7.764416 6.488259 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789203 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507279 5.412198 6.187509 6.972810 7.047342 33 H 3.029412 3.508802 3.876251 3.858909 3.416969 34 H 3.192587 3.612350 4.998959 5.878807 5.632094 35 H 2.761867 4.048082 5.009125 5.062323 4.101982 36 H 7.271812 8.289960 9.586952 10.019027 9.199572 37 H 8.272348 9.073367 10.446752 11.099615 10.461930 38 H 9.975248 10.539577 11.924868 12.764226 12.310569 39 H 8.075266 8.096835 9.378988 10.520033 10.510168 40 H 5.840310 6.067397 7.410420 8.422143 8.265149 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383488 2.165420 1.084906 44 H 2.739431 3.977596 4.907965 4.960372 4.030946 45 H 3.453173 4.465096 5.683943 6.108619 5.413810 46 H 3.330036 3.685495 4.786084 5.491238 5.257727 47 H 4.009207 4.748959 5.679613 6.002467 5.433546 48 H 2.665092 3.207628 3.966945 4.283535 3.885937 31 32 33 34 35 31 C 0.000000 32 H 6.363711 0.000000 33 H 2.966033 4.162851 0.000000 34 H 4.428285 4.985635 4.936317 0.000000 35 H 2.822194 7.099961 4.713779 3.478326 0.000000 36 H 7.829351 8.731984 8.488213 5.171438 5.219358 37 H 9.082477 8.325747 9.186826 5.558672 6.815436 38 H 10.966866 9.046325 10.806805 6.942777 8.936762 39 H 9.374300 7.324025 9.421193 4.961547 8.060673 40 H 7.073788 6.435855 7.515860 2.703068 5.604248 41 H 3.371248 5.057591 4.094080 3.176230 4.531428 42 H 3.392062 7.729903 4.620959 6.934223 6.071509 43 H 2.137773 7.851784 3.940323 6.552803 4.572822 44 H 2.797358 5.163323 2.684246 3.641853 2.564911 45 H 4.096418 4.613597 3.793023 2.552825 3.055641 46 H 4.260106 7.310226 6.158669 2.615570 3.063796 47 H 4.433335 8.529890 6.745868 3.862377 2.517328 48 H 3.079622 7.764992 5.621537 3.717255 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324858 0.000000 38 H 4.726966 2.462525 0.000000 39 H 6.304202 4.963924 4.307898 0.000000 40 H 4.757352 4.302271 4.962781 2.477742 0.000000 41 H 8.185447 8.731981 9.991566 7.243223 5.377461 42 H 11.087160 12.184138 13.834813 11.494588 9.442861 43 H 9.714934 11.114585 13.068601 11.478532 9.188250 44 H 5.965956 7.011556 8.965264 8.253426 6.074710 45 H 4.771298 5.428293 7.243949 6.627407 4.575245 46 H 5.813994 6.860851 8.424721 6.308637 3.967726 47 H 5.432697 7.011851 8.900476 7.515339 5.116987 48 H 6.732081 8.111634 9.907422 8.018030 5.634594 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465625 5.956986 4.509842 0.000000 45 H 4.539656 7.164246 6.067673 1.773165 0.000000 46 H 3.523845 6.455152 6.092757 4.758792 4.400552 47 H 4.916981 6.925712 6.014405 4.911374 4.844927 48 H 3.563089 5.188418 4.586178 4.420198 4.745672 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327058 0.0737500 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8659944356 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8115879692 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= 0.000013 0.000006 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 592. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3454 127. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 604. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 2942 2765. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000116 -0.000003052 -0.000001846 2 9 -0.000000468 -0.000001602 -0.000000932 3 9 0.000002138 0.000002615 0.000001285 4 8 0.000000680 0.000000733 0.000000393 5 7 -0.000002184 0.000000577 0.000000925 6 7 -0.000002136 0.000001489 0.000001398 7 7 -0.000002691 0.000002075 0.000002001 8 7 0.000000406 -0.000000837 -0.000000855 9 7 0.000000067 0.000002010 0.000001172 10 6 -0.000002794 0.000002360 0.000001803 11 6 -0.000002287 0.000001229 0.000001074 12 6 -0.000001445 -0.000000431 -0.000000028 13 6 0.000000038 -0.000000148 -0.000000104 14 6 0.000000762 -0.000001306 -0.000000924 15 6 0.000002297 -0.000001124 -0.000001127 16 6 0.000000378 -0.000001602 -0.000001141 17 6 -0.000000399 -0.000002540 -0.000001581 18 6 -0.000000099 -0.000001383 -0.000000677 19 6 0.000000299 0.000001291 0.000001059 20 6 0.000000003 -0.000000667 -0.000000483 21 6 -0.000000696 -0.000001067 -0.000000464 22 6 -0.000000742 -0.000000367 -0.000000127 23 6 0.000000024 0.000000735 0.000000342 24 6 0.000000822 0.000001106 0.000000539 25 6 0.000000819 0.000000393 0.000000102 26 6 0.000000486 0.000000152 0.000000068 27 6 0.000001239 0.000001217 0.000000599 28 6 0.000001459 0.000001592 0.000000730 29 6 0.000001110 0.000000875 0.000000328 30 6 0.000000443 -0.000000227 -0.000000191 31 6 0.000000067 -0.000000461 -0.000000404 32 1 -0.000003034 0.000003042 0.000002474 33 1 -0.000002356 0.000000730 0.000000792 34 1 0.000000576 0.000000436 0.000000180 35 1 0.000000353 -0.000001989 -0.000001329 36 1 -0.000000694 -0.000003144 -0.000001895 37 1 -0.000001304 -0.000001902 -0.000000967 38 1 -0.000001235 -0.000000694 -0.000000209 39 1 0.000001381 0.000001947 0.000000984 40 1 0.000001340 0.000000730 0.000000175 41 1 0.000001461 0.000001837 0.000000913 42 1 0.000001366 0.000001140 0.000000482 43 1 0.000000166 -0.000000828 -0.000000540 44 1 -0.000001857 -0.000000985 -0.000000336 45 1 -0.000001689 -0.000000639 -0.000000101 46 1 0.000002713 -0.000000432 -0.000000760 47 1 0.000002734 -0.000001924 -0.000001715 48 1 0.000002600 -0.000000959 -0.000001084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003144 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000196 RMS 0.000000040 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= 2.55D-11 DEPred=-7.03D-12 R=-3.62D+00 Trust test=-3.62D+00 RLast= 5.46D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00225 0.00291 0.00318 0.00436 0.00731 Eigenvalues --- 0.00864 0.00965 0.01453 0.01559 0.01651 Eigenvalues --- 0.01807 0.01893 0.02044 0.02064 0.02125 Eigenvalues --- 0.02137 0.02151 0.02169 0.02179 0.02187 Eigenvalues --- 0.02196 0.02204 0.02216 0.02219 0.02226 Eigenvalues --- 0.02233 0.02242 0.02245 0.02288 0.02411 Eigenvalues --- 0.02481 0.02527 0.02667 0.03236 0.04663 Eigenvalues --- 0.04754 0.04891 0.05215 0.05469 0.05552 Eigenvalues --- 0.05636 0.05961 0.06060 0.06743 0.07181 Eigenvalues --- 0.07305 0.08456 0.08491 0.09363 0.12621 Eigenvalues --- 0.15091 0.15668 0.15775 0.15918 0.15987 Eigenvalues --- 0.15998 0.16000 0.16003 0.16007 0.16011 Eigenvalues --- 0.16017 0.16083 0.16230 0.16853 0.18462 Eigenvalues --- 0.19201 0.20473 0.21132 0.22023 0.22111 Eigenvalues --- 0.22541 0.22947 0.23382 0.23584 0.23957 Eigenvalues --- 0.24203 0.24731 0.24965 0.24985 0.25048 Eigenvalues --- 0.25250 0.25327 0.25821 0.25846 0.27008 Eigenvalues --- 0.27241 0.28480 0.29588 0.30138 0.30486 Eigenvalues --- 0.31698 0.33438 0.34406 0.34476 0.34550 Eigenvalues --- 0.34599 0.34744 0.34867 0.34966 0.35294 Eigenvalues --- 0.35361 0.35390 0.35421 0.35437 0.35455 Eigenvalues --- 0.35657 0.35906 0.35952 0.36527 0.37085 Eigenvalues --- 0.40758 0.41279 0.42153 0.42270 0.42312 Eigenvalues --- 0.42878 0.43814 0.45370 0.46175 0.46407 Eigenvalues --- 0.46690 0.46920 0.47167 0.47335 0.47754 Eigenvalues --- 0.48006 0.48311 0.49471 0.51102 0.52391 Eigenvalues --- 0.52822 0.54077 0.54535 0.55966 0.59443 Eigenvalues --- 0.64220 0.67327 1.26088 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-2.26571399D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.24759047D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001939 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 -0.00000 0.00000 -0.00000 -0.00000 3.27922 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56181 -0.00000 0.00000 0.00000 0.00000 2.56181 R4 2.54429 0.00000 0.00000 -0.00000 -0.00000 2.54429 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.84976 -0.00000 0.00000 -0.00000 -0.00000 1.84976 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54119 0.00000 0.00000 0.00000 0.00000 2.54119 R9 2.72580 0.00000 0.00000 -0.00000 -0.00000 2.72580 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49830 0.00000 0.00000 0.00000 0.00000 2.49830 R13 2.46475 -0.00000 0.00000 -0.00000 -0.00000 2.46475 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19841 -0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 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R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65140 0.00000 0.00000 0.00000 0.00000 2.65140 R38 2.05055 0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64971 0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 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 1.56443 0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85047 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 0.000120 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-7.141637D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995443 7.984299 6.706314 2 9 0 -2.014303 10.796742 2.824212 3 9 0 2.463726 9.476347 0.054269 4 8 0 1.049214 8.394199 4.507366 5 7 0 1.083040 11.160034 5.095513 6 7 0 2.108692 10.875574 5.924558 7 7 0 2.700875 12.490034 4.453931 8 7 0 -0.529431 7.361501 6.476604 9 7 0 3.814989 4.264236 11.912593 10 6 0 3.051105 11.699982 5.501675 11 6 0 1.454082 12.114987 4.224471 12 6 0 -0.144468 10.404112 5.144606 13 6 0 -0.084091 9.167664 4.204841 14 6 0 -1.387654 8.322022 4.372605 15 6 0 -1.376629 7.099758 3.447387 16 6 0 -1.519683 7.874241 5.800090 17 6 0 -2.201416 7.296718 8.061959 18 6 0 -0.888169 7.035722 7.764634 19 6 0 3.016089 4.736458 11.211060 20 6 0 0.111762 6.450625 8.664182 21 6 0 -0.089865 6.417287 10.052423 22 6 0 0.857261 5.852833 10.892010 23 6 0 2.034530 5.316023 10.349379 24 6 0 2.251861 5.351053 8.964600 25 6 0 1.295156 5.914815 8.134204 26 6 0 0.062855 9.644522 2.768858 27 6 0 1.203643 9.323506 2.033384 28 6 0 1.350562 9.800487 0.738764 29 6 0 0.394171 10.599681 0.128424 30 6 0 -0.749349 10.926288 0.851618 31 6 0 -0.894018 10.448224 2.145030 32 1 0 4.024364 11.736125 5.972274 33 1 0 0.792807 12.501731 3.462251 34 1 0 0.850015 7.941969 5.352325 35 1 0 -2.242499 8.956748 4.125404 36 1 0 -2.739549 7.104410 8.979628 37 1 0 -0.985693 6.851835 10.484654 38 1 0 0.697473 5.832383 11.965092 39 1 0 3.163834 4.934677 8.549075 40 1 0 1.454575 5.937078 7.061519 41 1 0 1.972601 8.706125 2.481036 42 1 0 0.543378 10.955652 -0.885233 43 1 0 -1.529826 11.547841 0.425534 44 1 0 -0.974924 11.057096 4.874120 45 1 0 -0.276428 10.078955 6.177752 46 1 0 -0.498372 6.482906 3.651088 47 1 0 -2.273731 6.494762 3.601390 48 1 0 -1.346476 7.412752 2.400485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893177 0.000000 3 F 8.733752 5.428514 0.000000 4 O 4.621973 4.241504 4.796036 0.000000 5 N 5.414239 3.858020 5.491378 2.827880 0.000000 6 N 5.918006 5.159210 6.045178 3.047647 1.349147 7 N 7.604137 5.268408 5.338125 4.416639 2.190415 8 N 2.553793 5.229311 7.394454 2.726991 4.351589 9 N 9.344848 12.619546 13.023512 8.918716 10.074133 10 C 7.198485 5.800259 5.913019 3.990541 2.080815 11 C 6.558993 3.965877 5.037100 3.753427 1.344738 12 C 4.052466 3.005772 5.794389 2.422953 1.442429 13 C 4.016676 2.878498 4.879949 1.405044 2.474879 14 C 2.853986 2.985707 5.900306 2.441658 3.831610 15 C 3.744806 3.802981 5.648871 2.946836 5.025149 16 C 1.735287 4.200180 7.172778 2.922451 4.250533 17 C 1.714940 6.302314 9.520369 4.940262 5.874747 18 C 2.541740 6.310406 8.754517 4.026003 5.293375 19 C 8.184114 11.505264 12.134481 7.885884 9.077385 20 C 3.979966 7.583807 9.424294 4.683525 5.988097 21 C 4.700463 8.667763 10.762981 5.996110 6.959907 22 C 6.075074 9.888249 11.539809 6.874522 7.862362 23 C 6.759604 10.151821 11.112236 6.676460 7.915864 24 C 6.290313 9.249867 9.821249 5.529378 7.076739 25 C 4.973014 7.936103 8.907042 4.400202 6.065555 26 C 5.254815 2.375976 3.627872 2.357673 2.958188 27 C 6.423556 3.626432 2.351183 2.647272 3.572676 28 C 7.602496 4.082149 1.346378 4.033711 4.571783 29 C 7.848461 3.620339 2.355936 4.946551 5.045841 30 C 6.926593 2.346917 3.614131 4.796957 4.628490 31 C 5.593945 1.355652 4.073115 3.684536 3.622262 32 H 7.993291 6.874462 6.524184 4.708073 3.122816 33 H 6.729188 3.345735 4.853788 4.246155 2.133525 34 H 4.077084 4.769214 5.746980 0.978850 3.236695 35 H 2.858964 2.265117 6.244412 3.361210 4.105458 36 H 2.451049 7.214460 10.600103 6.001616 6.793130 37 H 4.426898 8.677713 11.295109 6.499823 7.202991 38 H 6.776660 10.749618 12.580375 7.893307 8.701934 39 H 7.115663 9.692831 9.658087 5.724974 7.416999 40 H 4.911205 7.321490 7.914945 3.567275 5.593075 41 H 6.561666 4.514848 2.592999 2.248546 3.694385 42 H 8.887281 4.508544 2.599758 5.991413 6.008521 43 H 7.368518 2.559790 4.514131 5.766997 5.365274 44 H 4.108712 2.313053 6.128135 3.364916 2.072395 45 H 3.472751 3.844692 6.735623 2.717704 2.046491 46 H 4.221842 4.646606 5.538214 2.604088 5.144195 47 H 3.518542 4.379309 6.626870 3.933270 5.938440 48 H 4.646065 3.475188 4.927554 3.337891 5.216114 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428674 6.389673 0.000000 9 N 9.081729 11.159598 7.616890 0.000000 10 C 1.321598 1.358164 5.709040 9.847523 0.000000 11 C 2.203397 1.322046 5.621570 11.239012 2.086615 12 C 2.430500 3.595007 3.343635 9.958967 3.466765 13 C 3.268437 4.342375 2.936232 9.932567 4.233659 14 C 4.599307 5.839093 2.466974 10.019209 5.691045 15 C 5.704439 6.833318 3.156328 10.327284 6.707234 16 C 4.710477 6.397718 1.304289 8.879952 5.968035 17 C 5.996142 8.001303 2.305012 7.760185 7.316609 18 C 5.206872 7.320622 1.376171 6.856121 6.511081 19 C 8.152252 10.289610 6.471216 1.163350 9.004941 20 C 5.574355 7.804112 2.454857 5.389467 6.796832 21 C 6.461365 8.718348 3.724411 4.831537 7.647344 22 C 7.174230 9.428690 4.867731 3.509043 8.249716 23 C 7.105853 9.309498 5.075063 2.592283 8.080136 24 C 6.307351 8.456523 4.238822 3.509303 7.275956 25 C 5.491220 7.665112 2.858261 4.832204 6.594067 26 C 3.957194 4.230314 4.394356 11.253172 4.541238 27 C 4.285939 4.257658 5.157055 11.402373 4.592363 28 C 5.350050 4.781158 6.511976 12.711331 5.402337 29 C 6.050692 5.253983 7.185975 13.809653 6.094406 30 C 5.822859 5.227428 6.663072 13.695301 6.055169 31 C 4.846002 4.735322 5.331352 12.482858 5.328974 32 H 2.100625 2.150666 6.334724 9.547794 1.081667 33 H 3.230928 2.150416 6.103818 12.181880 3.146738 34 H 3.243110 4.991762 1.871848 8.084176 4.357725 35 H 5.084458 6.085145 3.317763 10.924886 6.118962 36 H 6.860070 8.892979 3.349007 7.722101 8.169891 37 H 6.823501 9.041553 4.066006 5.637484 8.039301 38 H 7.994583 10.235012 5.828122 3.490093 9.041243 39 H 6.579945 8.606274 4.881068 3.490952 7.420830 40 H 5.109725 7.161983 2.511451 5.648263 6.180055 41 H 4.072208 4.329049 4.902320 10.586739 4.387552 42 H 6.987838 5.959513 8.262292 14.807526 6.901834 43 H 6.627973 5.917309 7.425744 14.614050 6.839246 44 H 3.262676 3.967539 4.052633 10.891571 4.125049 45 H 2.527351 4.201094 2.745519 9.134497 3.762616 46 H 5.591152 6.853124 2.959127 9.580190 6.575814 47 H 6.617722 7.836888 3.472848 10.541529 7.685003 48 H 6.028965 6.810028 4.157516 11.270940 6.880148 11 12 13 14 15 11 C 0.000000 12 C 2.515771 0.000000 13 C 3.324616 1.554222 0.000000 14 C 4.741728 2.544916 1.562860 0.000000 15 C 5.811136 3.913761 2.553552 1.532997 0.000000 16 C 5.413850 2.953155 2.505731 1.501884 2.481028 17 C 7.162729 4.732640 4.781303 3.914689 4.691837 18 C 6.619503 4.331707 4.226564 3.661955 4.345263 19 C 10.280806 8.883315 8.850639 8.888965 9.227988 20 C 7.321055 5.299352 5.225551 4.916097 5.463665 21 C 8.295335 6.323324 6.462107 6.129650 6.763728 22 C 9.166616 7.399341 7.522797 7.323878 7.871943 23 C 9.169369 7.597785 7.555067 7.514600 7.902860 24 C 8.297956 6.772603 6.532878 6.569562 6.831072 25 C 7.331671 5.582472 5.284245 5.209774 5.523474 26 C 3.187086 2.502826 1.520208 2.534755 3.001389 27 C 3.557520 3.558766 2.529382 3.631769 3.688125 28 C 4.185424 4.691580 3.804259 4.784191 4.697675 29 C 4.494125 5.048808 4.347020 5.135728 5.138162 30 C 4.200505 4.366725 3.844402 4.425718 4.666243 31 C 3.551865 3.092124 2.557076 3.118734 3.625089 32 H 3.131246 4.454038 5.157540 6.595831 7.552594 33 H 1.080664 2.847597 3.526527 4.801367 5.821339 34 H 4.364749 2.663511 1.921354 2.472136 3.048942 35 H 4.863024 2.745063 2.170144 1.093044 2.158205 36 H 8.081085 5.685936 5.840125 4.953268 5.697654 37 H 8.534821 6.468574 6.753666 6.299220 7.052476 38 H 9.998039 8.254006 8.482715 8.257840 8.857733 39 H 8.554666 7.242237 6.880376 7.045074 7.164538 40 H 6.798191 5.117214 4.578732 4.582192 4.735978 41 H 3.863776 3.802597 2.722959 3.875162 3.838175 42 H 5.318130 6.093954 5.431341 6.189487 6.109496 43 H 4.863875 5.049452 4.694523 5.099557 5.379638 44 H 2.727864 1.090508 2.193506 2.811137 4.225808 45 H 3.309894 1.091115 2.181702 2.753215 4.188192 46 H 5.988420 4.210902 2.772399 2.166508 1.092399 47 H 6.772868 4.711506 3.507575 2.172276 1.092945 48 H 5.768974 4.233587 2.815854 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726415 6.610154 5.692775 0.000000 20 C 3.590448 2.535615 1.466761 4.226117 0.000000 21 C 4.716930 3.032160 2.500746 3.716796 1.403202 22 C 5.971901 4.410159 3.771768 2.451249 2.424116 23 C 6.314502 5.205640 4.263852 1.428932 2.797185 24 C 5.532191 4.942879 3.760028 2.451194 2.424734 25 C 4.148584 3.760438 2.481919 3.717147 1.402993 26 C 3.850544 6.217396 5.715598 10.202031 6.705088 27 C 4.868773 7.214292 6.515893 10.419007 7.308429 28 C 6.129091 8.515550 7.875195 11.751057 8.693012 29 C 6.577132 8.977060 8.523961 12.809241 9.494924 30 C 5.864791 8.201907 7.933824 12.641619 9.044845 31 C 4.514013 6.830178 6.574584 11.406406 7.713089 32 H 6.758717 7.926882 7.031310 8.800957 7.105725 33 H 5.676862 7.564049 7.156356 11.193144 8.008732 34 H 2.412581 4.131548 3.108343 7.020822 3.706416 35 H 2.121051 4.272452 4.332268 9.781110 5.694182 36 H 3.491443 1.081058 2.215522 6.611646 2.942264 37 H 4.824479 2.746881 2.727973 4.584402 2.163215 38 H 6.862377 5.077626 4.648240 2.673125 3.409001 39 H 6.175216 5.882384 4.631249 2.673440 3.409764 40 H 3.766963 4.026881 2.681387 4.593311 2.152999 41 H 4.889192 7.110242 6.236237 9.646784 6.839685 42 H 7.644924 10.048578 9.603925 13.824361 10.567539 43 H 6.510091 8.765732 8.639058 13.542076 9.826074 44 H 3.359278 5.080063 4.953185 9.799767 6.063417 45 H 2.559116 3.872551 3.486214 8.044695 4.415631 46 H 2.756284 4.797753 4.168790 8.517904 5.050190 47 H 2.702930 4.532663 4.420975 9.432968 5.596819 48 H 3.435155 5.726838 5.396878 10.189247 6.502773 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403059 0.000000 24 C 2.793545 2.431378 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967979 8.999643 8.949173 7.849384 6.649527 27 C 8.626950 9.520547 9.268553 8.057351 6.989102 28 C 10.013247 10.904849 10.627425 9.395434 8.354283 29 C 10.780189 11.772927 11.622209 10.443999 9.319456 30 C 10.267464 11.363564 11.376841 10.291305 9.073638 31 C 8.911901 10.034653 10.110748 9.076577 7.823969 32 H 7.865401 8.297438 8.020985 7.270827 6.783080 33 H 9.012765 9.970623 10.030394 9.139851 8.091165 34 H 5.029806 5.920528 5.767947 4.661174 3.470785 35 H 6.797959 8.064103 8.383658 7.524502 6.151328 36 H 2.940043 4.261537 5.278862 5.290432 4.290539 37 H 1.085433 2.135515 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144949 1.084695 41 H 8.174255 8.951522 8.567815 7.305552 6.341029 42 H 11.858755 12.839031 12.658809 11.460787 10.359799 43 H 11.003320 12.152300 12.248383 11.207898 9.956660 44 H 7.008992 8.164328 8.484998 7.726777 6.498035 45 H 5.334387 6.431919 6.740068 6.042501 4.861855 46 H 6.414692 7.393624 7.255640 6.089194 4.861872 47 H 6.811101 7.960422 8.092335 7.110068 5.798248 48 H 7.818068 8.910432 8.888892 7.764422 6.488264 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507289 5.412214 6.187531 6.972833 7.047360 33 H 3.029401 3.508784 3.876234 3.858900 3.416967 34 H 3.192586 3.612350 4.998959 5.878807 5.632094 35 H 2.761867 4.048081 5.009124 5.062323 4.101982 36 H 7.271815 8.289961 9.586954 10.019028 9.199575 37 H 8.272368 9.073386 10.446771 11.099634 10.461950 38 H 9.975263 10.539591 11.924883 12.764241 12.310583 39 H 8.075247 8.096815 9.378967 10.520013 10.510150 40 H 5.840287 6.067372 7.410397 8.422121 8.265129 41 H 2.147221 1.082981 2.149436 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383488 2.165420 1.084906 44 H 2.739430 3.977596 4.907965 4.960371 4.030945 45 H 3.453173 4.465098 5.683945 6.108620 5.413809 46 H 3.330032 3.685489 4.786077 5.491232 5.257723 47 H 4.009206 4.748954 5.679608 6.002462 5.433545 48 H 2.665091 3.207624 3.966940 4.283530 3.885934 31 32 33 34 35 31 C 0.000000 32 H 6.363723 0.000000 33 H 2.966031 4.162851 0.000000 34 H 4.428285 4.985625 4.936303 0.000000 35 H 2.822195 7.099961 4.713784 3.478326 0.000000 36 H 7.829355 8.731981 8.488231 5.171440 5.219358 37 H 9.082497 8.325776 9.186868 5.558689 6.815444 38 H 10.966880 9.046339 10.806831 6.942789 8.936767 39 H 9.374282 7.323942 9.421139 4.961530 8.060668 40 H 7.073768 6.435776 7.515805 2.703039 5.604242 41 H 3.371248 5.057606 4.094059 3.176230 4.531427 42 H 3.392062 7.729929 4.620951 6.934222 6.071508 43 H 2.137773 7.851802 3.940327 6.552803 4.572822 44 H 2.797357 5.163322 2.684254 3.641853 2.564914 45 H 4.096417 4.613593 3.793027 2.552824 3.055637 46 H 4.260104 7.310223 6.158656 2.615572 3.063796 47 H 4.433334 8.529887 6.745865 3.862378 2.517328 48 H 3.079621 7.764996 5.621529 3.717258 2.482363 36 37 38 39 40 36 H 0.000000 37 H 2.324846 0.000000 38 H 4.726962 2.462525 0.000000 39 H 6.304209 4.963924 4.307898 0.000000 40 H 4.757361 4.302272 4.962781 2.477741 0.000000 41 H 8.185447 8.731999 9.991580 7.243201 5.377434 42 H 11.087161 12.184158 13.834829 11.494568 9.442840 43 H 9.714938 11.114605 13.068616 11.478515 9.188231 44 H 5.965972 7.011592 8.965290 8.253401 6.074681 45 H 4.771309 5.428330 7.243974 6.627380 4.575211 46 H 5.813990 6.860847 8.424719 6.308649 3.967741 47 H 5.432688 7.011837 8.900467 7.515355 5.117007 48 H 6.732076 8.111633 9.907422 8.018037 5.634602 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465626 5.956985 4.509841 0.000000 45 H 4.539659 7.164247 6.067672 1.773165 0.000000 46 H 3.523837 6.455145 6.092754 4.758794 4.400552 47 H 4.916976 6.925708 6.014405 4.911378 4.844925 48 H 3.563085 5.188413 4.586175 4.420200 4.745671 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327057 0.0737501 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8660226541 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8116161938 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= -0.000017 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3119. Iteration 1 A*A^-1 deviation from orthogonality is 1.76D-15 for 3532 3320. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3119. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 3027 2457. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 A.U. after 3 cycles NFock= 3 Conv=0.70D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000360 -0.000002973 -0.000001896 2 9 -0.000000464 -0.000001604 -0.000000955 3 9 0.000002171 0.000002628 0.000001250 4 8 0.000000616 0.000000768 0.000000240 5 7 -0.000001988 0.000000960 0.000000672 6 7 -0.000002227 0.000001377 0.000001273 7 7 -0.000002912 0.000002192 0.000001782 8 7 0.000000350 -0.000000901 -0.000000407 9 7 0.000000096 0.000001991 0.000001205 10 6 -0.000002642 0.000002233 0.000002097 11 6 -0.000002544 0.000001007 0.000001244 12 6 -0.000001424 -0.000000439 0.000000000 13 6 0.000000218 -0.000000070 -0.000000207 14 6 0.000000774 -0.000001324 -0.000000970 15 6 0.000002306 -0.000001101 -0.000001088 16 6 0.000000428 -0.000001742 -0.000001061 17 6 -0.000000292 -0.000002530 -0.000001622 18 6 0.000000187 -0.000001448 -0.000001016 19 6 0.000000308 0.000001284 0.000001040 20 6 0.000000037 -0.000000663 -0.000000379 21 6 -0.000000718 -0.000001013 -0.000000811 22 6 -0.000000697 -0.000000343 -0.000000090 23 6 -0.000000066 0.000000768 0.000000423 24 6 0.000000767 0.000001106 0.000000357 25 6 0.000000630 0.000000457 0.000000166 26 6 0.000000511 0.000000177 -0.000000000 27 6 0.000001176 0.000001287 0.000000566 28 6 0.000001340 0.000001572 0.000000903 29 6 0.000001177 0.000000864 0.000000299 30 6 0.000000492 -0.000000228 -0.000000238 31 6 0.000000110 -0.000000580 -0.000000275 32 1 -0.000002962 0.000003076 0.000002488 33 1 -0.000002239 0.000000685 0.000000924 34 1 0.000000550 0.000000395 0.000000292 35 1 0.000000332 -0.000001958 -0.000001330 36 1 -0.000000677 -0.000003143 -0.000001852 37 1 -0.000001275 -0.000001871 -0.000000957 38 1 -0.000001204 -0.000000678 -0.000000173 39 1 0.000001403 0.000001888 0.000001003 40 1 0.000001323 0.000000676 0.000000261 41 1 0.000001437 0.000001854 0.000000903 42 1 0.000001355 0.000001145 0.000000491 43 1 0.000000134 -0.000000809 -0.000000559 44 1 -0.000001822 -0.000001024 -0.000000362 45 1 -0.000001714 -0.000000590 -0.000000064 46 1 0.000002699 -0.000000432 -0.000000764 47 1 0.000002705 -0.000001964 -0.000001731 48 1 0.000002595 -0.000000965 -0.000001076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003143 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000240 RMS 0.000000054 Search for a local minimum. Step number 30 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 30 DE= -2.46D-11 DEPred=-7.14D-12 R= 3.44D+00 Trust test= 3.44D+00 RLast= 5.87D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00228 0.00303 0.00340 0.00495 0.00635 Eigenvalues --- 0.00872 0.00971 0.01492 0.01549 0.01651 Eigenvalues --- 0.01807 0.01896 0.02044 0.02064 0.02125 Eigenvalues --- 0.02137 0.02153 0.02170 0.02180 0.02187 Eigenvalues --- 0.02196 0.02204 0.02216 0.02222 0.02229 Eigenvalues --- 0.02233 0.02241 0.02247 0.02286 0.02405 Eigenvalues --- 0.02484 0.02532 0.02680 0.03233 0.04669 Eigenvalues --- 0.04752 0.04905 0.05215 0.05444 0.05548 Eigenvalues --- 0.05636 0.05970 0.06074 0.06724 0.07192 Eigenvalues --- 0.07227 0.08462 0.08489 0.09358 0.12592 Eigenvalues --- 0.14875 0.15679 0.15771 0.15928 0.15988 Eigenvalues --- 0.15998 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16017 0.16089 0.16213 0.16840 0.18440 Eigenvalues --- 0.19149 0.20622 0.21114 0.22020 0.22159 Eigenvalues --- 0.22562 0.22943 0.23354 0.23613 0.23973 Eigenvalues --- 0.24258 0.24730 0.24982 0.24983 0.25060 Eigenvalues --- 0.25202 0.25333 0.25823 0.25876 0.26952 Eigenvalues --- 0.27297 0.28413 0.29570 0.30135 0.30503 Eigenvalues --- 0.31623 0.33454 0.34398 0.34469 0.34548 Eigenvalues --- 0.34601 0.34745 0.34868 0.34952 0.35291 Eigenvalues --- 0.35360 0.35389 0.35409 0.35438 0.35458 Eigenvalues --- 0.35656 0.35908 0.35943 0.36525 0.37140 Eigenvalues --- 0.40886 0.41323 0.41995 0.42301 0.42360 Eigenvalues --- 0.42968 0.43737 0.45370 0.46121 0.46385 Eigenvalues --- 0.46678 0.46957 0.47166 0.47303 0.47727 Eigenvalues --- 0.48051 0.48245 0.49517 0.51132 0.52358 Eigenvalues --- 0.52733 0.54100 0.54482 0.55993 0.59469 Eigenvalues --- 0.64025 0.67318 1.26038 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-4.24495081D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.28374765D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002253 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 0.00000 0.00000 -0.00000 -0.00000 3.27922 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R4 2.54429 0.00000 0.00000 0.00000 0.00000 2.54429 R5 2.65515 0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.84976 0.00000 0.00000 0.00000 0.00000 1.84976 R7 2.54952 0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54119 -0.00000 0.00000 -0.00000 -0.00000 2.54119 R9 2.72580 0.00000 0.00000 0.00000 0.00000 2.72580 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49830 -0.00000 0.00000 -0.00000 -0.00000 2.49830 R13 2.46475 0.00000 0.00000 0.00000 0.00000 2.46475 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06555 0.00000 0.00000 -0.00000 -0.00000 2.06555 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 -0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70029 0.00000 0.00000 0.00000 0.00000 2.70029 R33 2.65167 -0.00000 0.00000 -0.00000 -0.00000 2.65167 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 -0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65140 0.00000 0.00000 -0.00000 -0.00000 2.65140 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64971 0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 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 1.56443 -0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85047 0.00000 0.00000 0.00000 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0.00000 3.13999 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 -3.11527 -0.00000 0.00000 0.00000 0.00000 -3.11527 D88 0.01632 0.00000 0.00000 0.00000 0.00000 0.01632 D89 3.13834 0.00000 0.00000 0.00000 0.00000 3.13834 D90 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D91 0.00670 0.00000 0.00000 0.00000 0.00000 0.00670 D92 -3.13115 0.00000 0.00000 0.00000 0.00000 -3.13115 D93 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D94 0.00377 0.00000 0.00000 0.00000 0.00000 0.00378 D95 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00385 D96 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13275 0.00000 0.00000 -0.00000 -0.00000 -3.13275 D99 3.13760 -0.00000 0.00000 -0.00000 -0.00000 3.13760 D100 0.00494 0.00000 0.00000 -0.00000 -0.00000 0.00494 D101 -3.10352 0.00000 0.00000 0.00000 0.00000 -3.10352 D102 0.03241 0.00000 0.00000 0.00000 0.00000 0.03241 D103 0.00100 0.00000 0.00000 -0.00000 -0.00000 0.00100 D104 3.13693 -0.00000 0.00000 -0.00000 -0.00000 3.13693 D105 -0.02773 -0.00000 0.00000 -0.00000 -0.00000 -0.02773 D106 3.10241 -0.00000 0.00000 -0.00000 -0.00000 3.10241 D107 -3.13141 -0.00000 0.00000 0.00000 0.00000 -3.13141 D108 -0.00128 -0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.13922 -0.00000 0.00000 -0.00000 -0.00000 3.13922 D110 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D111 0.00334 -0.00000 0.00000 -0.00000 -0.00000 0.00334 D112 -3.13584 0.00000 0.00000 0.00000 0.00000 -3.13584 D113 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D114 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D115 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 D116 3.14016 -0.00000 0.00000 0.00000 0.00000 3.14016 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D120 0.00010 0.00000 0.00000 -0.00000 -0.00000 0.00010 D121 3.13079 -0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.201919D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995438 7.984306 6.706315 2 9 0 -2.014304 10.796732 2.824210 3 9 0 2.463740 9.476364 0.054279 4 8 0 1.049217 8.394196 4.507367 5 7 0 1.083031 11.160038 5.095511 6 7 0 2.108693 10.875578 5.924545 7 7 0 2.700849 12.490058 4.453929 8 7 0 -0.529430 7.361494 6.476602 9 7 0 3.814981 4.264220 11.912592 10 6 0 3.051095 11.699999 5.501662 11 6 0 1.454058 12.115003 4.224476 12 6 0 -0.144470 10.404107 5.144607 13 6 0 -0.084089 9.167660 4.204841 14 6 0 -1.387651 8.322015 4.372603 15 6 0 -1.376621 7.099751 3.447386 16 6 0 -1.519681 7.874236 5.800089 17 6 0 -2.201412 7.296727 8.061961 18 6 0 -0.888166 7.035722 7.764634 19 6 0 3.016083 4.736445 11.211059 20 6 0 0.111763 6.450623 8.664182 21 6 0 -0.089848 6.417319 10.052425 22 6 0 0.857276 5.852862 10.892013 23 6 0 2.034526 5.316014 10.349378 24 6 0 2.251841 5.351010 8.964596 25 6 0 1.295138 5.914776 8.134200 26 6 0 0.062859 9.644520 2.768860 27 6 0 1.203651 9.323512 2.033388 28 6 0 1.350572 9.800497 0.738770 29 6 0 0.394179 10.599687 0.128429 30 6 0 -0.749344 10.926287 0.851620 31 6 0 -0.894016 10.448219 2.145030 32 1 0 4.024358 11.736146 5.972253 33 1 0 0.792773 12.501749 3.462266 34 1 0 0.850017 7.941964 5.352325 35 1 0 -2.242497 8.956739 4.125400 36 1 0 -2.739542 7.104424 8.979632 37 1 0 -0.985661 6.851898 10.484658 38 1 0 0.697501 5.832439 11.965098 39 1 0 3.163799 4.934603 8.549069 40 1 0 1.454544 5.937014 7.061512 41 1 0 1.972610 8.706134 2.481042 42 1 0 0.543389 10.955661 -0.885226 43 1 0 -1.529823 11.547837 0.425535 44 1 0 -0.974931 11.057086 4.874123 45 1 0 -0.276426 10.078949 6.177754 46 1 0 -0.498364 6.482900 3.651090 47 1 0 -2.273722 6.494753 3.601386 48 1 0 -1.346465 7.412744 2.400483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893170 0.000000 3 F 8.733753 5.428514 0.000000 4 O 4.621970 4.241504 4.796036 0.000000 5 N 5.414229 3.858016 5.491369 2.827886 0.000000 6 N 5.918004 5.159205 6.045153 3.047645 1.349147 7 N 7.604126 5.268398 5.338118 4.416654 2.190415 8 N 2.553793 5.229310 7.394456 2.726992 4.351595 9 N 9.344847 12.619548 13.023513 8.918717 10.074148 10 C 7.198481 5.800251 5.912996 3.990548 2.080815 11 C 6.558978 3.965869 5.037104 3.753442 1.344738 12 C 4.052454 3.005774 5.794386 2.422953 1.442429 13 C 4.016672 2.878498 4.879948 1.405044 2.474880 14 C 2.853987 2.985706 5.900310 2.441658 3.831611 15 C 3.744813 3.802981 5.648879 2.946835 5.025150 16 C 1.735287 4.200178 7.172781 2.922451 4.250534 17 C 1.714940 6.302308 9.520369 4.940259 5.874739 18 C 2.541740 6.310402 8.754518 4.026001 5.293375 19 C 8.184113 11.505265 12.134482 7.885885 9.077399 20 C 3.979965 7.583805 9.424295 4.683525 5.988102 21 C 4.700463 8.667750 10.762969 5.996097 6.959887 22 C 6.075074 9.888239 11.539799 6.874512 7.862348 23 C 6.759602 10.151821 11.112237 6.676461 7.915875 24 C 6.290311 9.249877 9.821262 5.529392 7.076775 25 C 4.973012 7.936114 8.907057 4.400218 6.065591 26 C 5.254812 2.375976 3.627872 2.357673 2.958184 27 C 6.423555 3.626432 2.351183 2.647272 3.572670 28 C 7.602496 4.082148 1.346378 4.033711 4.571774 29 C 7.848459 3.620339 2.355936 4.946551 5.045832 30 C 6.926589 2.346916 3.614131 4.796957 4.628482 31 C 5.593940 1.355652 4.073115 3.684536 3.622256 32 H 7.993290 6.874454 6.524152 4.708077 3.122816 33 H 6.729167 3.345726 4.853809 4.246174 2.133525 34 H 4.077083 4.769214 5.746980 0.978850 3.236704 35 H 2.858963 2.265115 6.244414 3.361210 4.105457 36 H 2.451050 7.214453 10.600103 6.001613 6.793119 37 H 4.426898 8.677690 11.295088 6.499801 7.202949 38 H 6.776660 10.749602 12.580358 7.893291 8.701906 39 H 7.115661 9.692849 9.658112 5.724997 7.417054 40 H 4.911202 7.321510 7.914973 3.567309 5.593136 41 H 6.561667 4.514848 2.592999 2.248545 3.694380 42 H 8.887280 4.508544 2.599758 5.991413 6.008511 43 H 7.368513 2.559790 4.514131 5.766997 5.365266 44 H 4.108692 2.313055 6.128134 3.364916 2.072395 45 H 3.472741 3.844697 6.735619 2.717703 2.046492 46 H 4.221848 4.646607 5.538225 2.604087 5.144199 47 H 3.518554 4.379306 6.626879 3.933269 5.938441 48 H 4.646072 3.475188 4.927561 3.337888 5.216113 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428685 6.389686 0.000000 9 N 9.081750 11.159631 7.616890 0.000000 10 C 1.321598 1.358164 5.709054 9.847556 0.000000 11 C 2.203397 1.322046 5.621579 11.239035 2.086615 12 C 2.430501 3.595007 3.343636 9.958971 3.466766 13 C 3.268433 4.342379 2.936233 9.932568 4.233658 14 C 4.599307 5.839095 2.466973 10.019208 5.691047 15 C 5.704437 6.833323 3.156325 10.327279 6.707235 16 C 4.710482 6.397721 1.304290 8.879951 5.968041 17 C 5.996142 8.001296 2.305012 7.760183 7.316609 18 C 5.206879 7.320627 1.376170 6.856120 6.511091 19 C 8.152272 10.289640 6.471215 1.163350 9.004972 20 C 5.574367 7.804125 2.454857 5.389467 6.796849 21 C 6.461351 8.718332 3.724408 4.831537 7.647332 22 C 7.174222 9.428683 4.867728 3.509044 8.249711 23 C 7.105871 9.309523 5.075062 2.592283 8.080163 24 C 6.307397 8.456579 4.238824 3.509303 7.276014 25 C 5.491266 7.665165 2.858264 4.832204 6.594122 26 C 3.957182 4.230312 4.394357 11.253173 4.541229 27 C 4.285920 4.257657 5.157056 11.402375 4.592348 28 C 5.350028 4.781150 6.511978 12.711332 5.402316 29 C 6.050672 5.253969 7.185976 13.809654 6.094385 30 C 5.822844 5.227413 6.663072 13.695303 6.055152 31 C 4.845991 4.735312 5.331352 12.482860 5.328962 32 H 2.100625 2.150666 6.334741 9.547835 1.081667 33 H 3.230928 2.150416 6.103824 12.181899 3.146738 34 H 3.243115 4.991779 1.871849 8.084177 4.357738 35 H 5.084459 6.085142 3.317764 10.924886 6.118962 36 H 6.860069 8.892969 3.349006 7.722098 8.169888 37 H 6.823464 9.041510 4.065999 5.637485 8.039262 38 H 7.994561 10.234987 5.828118 3.490093 9.041221 39 H 6.580012 8.606357 4.881071 3.490951 7.420914 40 H 5.109797 7.162064 2.511457 5.648264 6.180138 41 H 4.072188 4.329053 4.902322 10.586740 4.387539 42 H 6.987816 5.959496 8.262294 14.807528 6.901809 43 H 6.627960 5.917291 7.425744 14.614052 6.839228 44 H 3.262678 3.967535 4.052630 10.891572 4.125049 45 H 2.527356 4.201094 2.745521 9.134499 3.762619 46 H 5.591150 6.853136 2.959123 9.580183 6.575819 47 H 6.617723 7.836892 3.472846 10.541525 7.685006 48 H 6.028959 6.810030 4.157513 11.270934 6.880145 11 12 13 14 15 11 C 0.000000 12 C 2.515770 0.000000 13 C 3.324622 1.554222 0.000000 14 C 4.741730 2.544915 1.562861 0.000000 15 C 5.811142 3.913761 2.553552 1.532996 0.000000 16 C 5.413851 2.953152 2.505731 1.501884 2.481029 17 C 7.162718 4.732628 4.781299 3.914689 4.691842 18 C 6.619504 4.331702 4.226562 3.661954 4.345263 19 C 10.280826 8.883317 8.850640 8.888964 9.227983 20 C 7.321062 5.299349 5.225550 4.916097 5.463663 21 C 8.295315 6.323302 6.462093 6.129645 6.763730 22 C 9.166603 7.399324 7.522787 7.323874 7.871943 23 C 9.169386 7.597786 7.555067 7.514598 7.902856 24 C 8.298000 6.772622 6.532890 6.569564 6.831064 25 C 7.331713 5.582493 5.284258 5.209777 5.523466 26 C 3.187089 2.502825 1.520208 2.534756 3.001392 27 C 3.557526 3.558764 2.529382 3.631772 3.688130 28 C 4.185426 4.691577 3.804258 4.784194 4.697681 29 C 4.494121 5.048806 4.347020 5.135730 5.138168 30 C 4.200498 4.366724 3.844402 4.425718 4.666247 31 C 3.551861 3.092124 2.557076 3.118734 3.625091 32 H 3.131246 4.454038 5.157538 6.595833 7.552595 33 H 1.080664 2.847596 3.526536 4.801369 5.821347 34 H 4.364764 2.663513 1.921355 2.472135 3.048939 35 H 4.863020 2.745063 2.170144 1.093044 2.158205 36 H 8.081070 5.685923 5.840120 4.953268 5.697660 37 H 8.534775 6.468534 6.753643 6.299211 7.052480 38 H 9.998011 8.253978 8.482698 8.257835 8.857735 39 H 8.554733 7.242270 6.880397 7.045078 7.164527 40 H 6.798260 5.117254 4.578759 4.582198 4.735964 41 H 3.863787 3.802594 2.722958 3.875165 3.838181 42 H 5.318125 6.093952 5.431341 6.189489 6.109502 43 H 4.863864 5.049452 4.694523 5.099557 5.379640 44 H 2.727859 1.090508 2.193505 2.811133 4.225806 45 H 3.309892 1.091115 2.181703 2.753218 4.188193 46 H 5.988431 4.210902 2.772400 2.166508 1.092399 47 H 6.772872 4.711506 3.507575 2.172276 1.092945 48 H 5.768979 4.233587 2.815854 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726415 6.610152 5.692775 0.000000 20 C 3.590448 2.535614 1.466760 4.226117 0.000000 21 C 4.716927 3.032162 2.500745 3.716797 1.403202 22 C 5.971898 4.410160 3.771767 2.451250 2.424116 23 C 6.314501 5.205638 4.263851 1.428933 2.797185 24 C 5.532192 4.942876 3.760028 2.451194 2.424733 25 C 4.148586 3.760434 2.481918 3.717147 1.402993 26 C 3.850544 6.217393 5.715596 10.202033 6.705087 27 C 4.868775 7.214291 6.515893 10.419008 7.308429 28 C 6.129093 8.515549 7.875194 11.751059 8.693012 29 C 6.577133 8.977058 8.523960 12.809242 9.494924 30 C 5.864791 8.201903 7.933822 12.641620 9.044844 31 C 4.514012 6.830173 6.574582 11.406407 7.713087 32 H 6.758725 7.926887 7.031324 8.800996 7.105747 33 H 5.676860 7.564033 7.156353 11.193161 8.008735 34 H 2.412581 4.131546 3.108342 7.020823 3.706415 35 H 2.121051 4.272451 4.332267 9.781110 5.694181 36 H 3.491443 1.081058 2.215521 6.611642 2.942262 37 H 4.824474 2.746886 2.727972 4.584403 2.163214 38 H 6.862374 5.077629 4.648240 2.673125 3.409001 39 H 6.175218 5.882379 4.631248 2.673439 3.409764 40 H 3.766966 4.026875 2.681385 4.593311 2.152999 41 H 4.889194 7.110242 6.236238 9.646785 6.839686 42 H 7.644925 10.048577 9.603924 13.824362 10.567539 43 H 6.510091 8.765727 8.639056 13.542078 9.826073 44 H 3.359271 5.080046 4.953175 9.799768 6.063411 45 H 2.559116 3.872540 3.486208 8.044696 4.415627 46 H 2.756284 4.797757 4.168789 8.517897 5.050187 47 H 2.702932 4.532672 4.420978 9.432964 5.596820 48 H 3.435156 5.726842 5.396878 10.189242 6.502771 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403059 0.000000 24 C 2.793545 2.431379 1.402168 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967966 8.999633 8.949173 7.849396 6.649540 27 C 8.626938 9.520536 9.268554 8.057364 6.989116 28 C 10.013235 10.904838 10.627425 9.395447 8.354297 29 C 10.780176 11.772916 11.622210 10.444011 9.319468 30 C 10.267451 11.363554 11.376841 10.291317 9.073650 31 C 8.911888 10.034642 10.110748 9.076588 7.823980 32 H 7.865394 8.297438 8.021020 7.270894 6.783141 33 H 9.012742 9.970607 10.030407 9.139890 8.091203 34 H 5.029794 5.920519 5.767947 4.661186 3.470800 35 H 6.797954 8.064099 8.383657 7.524505 6.151331 36 H 2.940047 4.261538 5.278858 5.290425 4.290532 37 H 1.085433 2.135516 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144950 1.084695 41 H 8.174243 8.951512 8.567816 7.305566 6.341044 42 H 11.858742 12.839021 12.658810 11.460799 10.359812 43 H 11.003307 12.152290 12.248383 11.207909 9.956671 44 H 7.008967 8.164308 8.484996 7.726793 6.498051 45 H 5.334363 6.431899 6.740067 6.042519 4.861876 46 H 6.414693 7.393624 7.255634 6.089183 4.861860 47 H 6.811109 7.960428 8.092331 7.110055 5.798236 48 H 7.818067 8.910431 8.888887 7.764414 6.488257 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507277 5.412194 6.187504 6.972806 7.047339 33 H 3.029413 3.508804 3.876253 3.858910 3.416969 34 H 3.192587 3.612350 4.998959 5.878807 5.632094 35 H 2.761867 4.048082 5.009125 5.062324 4.101982 36 H 7.271811 8.289960 9.586952 10.019026 9.199571 37 H 8.272344 9.073364 10.446748 11.099612 10.461927 38 H 9.975246 10.539575 11.924866 12.764224 12.310566 39 H 8.075269 8.096838 9.378991 10.520036 10.510170 40 H 5.840313 6.067401 7.410424 8.422146 8.265152 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383488 2.165420 1.084906 44 H 2.739431 3.977596 4.907965 4.960372 4.030946 45 H 3.453173 4.465096 5.683943 6.108618 5.413810 46 H 3.330037 3.685497 4.786086 5.491240 5.257728 47 H 4.009207 4.748960 5.679614 6.002468 5.433547 48 H 2.665093 3.207629 3.966946 4.283536 3.885938 31 32 33 34 35 31 C 0.000000 32 H 6.363709 0.000000 33 H 2.966033 4.162851 0.000000 34 H 4.428285 4.985637 4.936319 0.000000 35 H 2.822194 7.099961 4.713779 3.478326 0.000000 36 H 7.829350 8.731983 8.488210 5.171437 5.219358 37 H 9.082474 8.325742 9.186819 5.558669 6.815435 38 H 10.966864 9.046321 10.806800 6.942775 8.936761 39 H 9.374302 7.324037 9.421201 4.961550 8.060674 40 H 7.073791 6.435866 7.515868 2.703072 5.604249 41 H 3.371248 5.057588 4.094083 3.176230 4.531428 42 H 3.392062 7.729898 4.620960 6.934222 6.071509 43 H 2.137773 7.851782 3.940322 6.552803 4.572822 44 H 2.797358 5.163323 2.684245 3.641853 2.564911 45 H 4.096418 4.613597 3.793023 2.552825 3.055642 46 H 4.260107 7.310226 6.158672 2.615568 3.063796 47 H 4.433335 8.529890 6.745869 3.862376 2.517328 48 H 3.079623 7.764991 5.621539 3.717254 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324859 0.000000 38 H 4.726967 2.462526 0.000000 39 H 6.304201 4.963924 4.307899 0.000000 40 H 4.757351 4.302271 4.962781 2.477742 0.000000 41 H 8.185446 8.731978 9.991564 7.243226 5.377465 42 H 11.087159 12.184135 13.834811 11.494591 9.442864 43 H 9.714933 11.114582 13.068599 11.478535 9.188253 44 H 5.965953 7.011550 8.965260 8.253430 6.074714 45 H 4.771296 5.428287 7.243945 6.627411 4.575250 46 H 5.813995 6.860851 8.424721 6.308634 3.967722 47 H 5.432699 7.011853 8.900478 7.515336 5.116983 48 H 6.732082 8.111634 9.907422 8.018028 5.634592 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465625 5.956986 4.509843 0.000000 45 H 4.539655 7.164245 6.067674 1.773165 0.000000 46 H 3.523846 6.455153 6.092758 4.758792 4.400552 47 H 4.916982 6.925714 6.014406 4.911374 4.844928 48 H 3.563089 5.188419 4.586179 4.420199 4.745672 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327059 0.0737500 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8660158365 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8116093666 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= 0.000019 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 2390. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2259 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2390. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2199 1152. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000142 -0.000003055 -0.000001829 2 9 -0.000000464 -0.000001605 -0.000000925 3 9 0.000002164 0.000002606 0.000001268 4 8 0.000000692 0.000000721 0.000000397 5 7 -0.000002185 0.000000644 0.000000959 6 7 -0.000002172 0.000001482 0.000001314 7 7 -0.000002673 0.000002156 0.000001973 8 7 0.000000364 -0.000000820 -0.000000911 9 7 0.000000071 0.000002002 0.000001179 10 6 -0.000002778 0.000002321 0.000001868 11 6 -0.000002338 0.000001081 0.000001087 12 6 -0.000001412 -0.000000388 -0.000000027 13 6 0.000000002 -0.000000144 -0.000000138 14 6 0.000000774 -0.000001267 -0.000000938 15 6 0.000002284 -0.000001109 -0.000001120 16 6 0.000000452 -0.000001643 -0.000001111 17 6 -0.000000471 -0.000002529 -0.000001557 18 6 -0.000000051 -0.000001367 -0.000000730 19 6 0.000000147 0.000001390 0.000000921 20 6 0.000000037 -0.000000691 -0.000000466 21 6 -0.000000683 -0.000001081 -0.000000443 22 6 -0.000000645 -0.000000416 -0.000000152 23 6 0.000000074 0.000000701 0.000000397 24 6 0.000000810 0.000001103 0.000000644 25 6 0.000000828 0.000000394 0.000000107 26 6 0.000000477 0.000000163 0.000000061 27 6 0.000001226 0.000001223 0.000000599 28 6 0.000001388 0.000001627 0.000000740 29 6 0.000001141 0.000000858 0.000000327 30 6 0.000000463 -0.000000234 -0.000000188 31 6 0.000000093 -0.000000484 -0.000000395 32 1 -0.000003020 0.000003055 0.000002475 33 1 -0.000002340 0.000000737 0.000000793 34 1 0.000000594 0.000000425 0.000000199 35 1 0.000000352 -0.000001989 -0.000001330 36 1 -0.000000704 -0.000003146 -0.000001884 37 1 -0.000001311 -0.000001901 -0.000000959 38 1 -0.000001241 -0.000000692 -0.000000227 39 1 0.000001370 0.000001955 0.000000983 40 1 0.000001343 0.000000730 0.000000176 41 1 0.000001463 0.000001835 0.000000915 42 1 0.000001361 0.000001137 0.000000491 43 1 0.000000158 -0.000000824 -0.000000541 44 1 -0.000001860 -0.000001000 -0.000000332 45 1 -0.000001694 -0.000000637 -0.000000108 46 1 0.000002719 -0.000000434 -0.000000759 47 1 0.000002736 -0.000001927 -0.000001717 48 1 0.000002600 -0.000000964 -0.000001089 ------------------------------------------------------------------- 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 0.000000193 RMS 0.000000041 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= 2.77D-11 DEPred=-1.20D-11 R=-2.31D+00 Trust test=-2.31D+00 RLast= 6.77D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00225 0.00286 0.00318 0.00438 0.00728 Eigenvalues --- 0.00864 0.00961 0.01460 0.01564 0.01652 Eigenvalues --- 0.01808 0.01894 0.02044 0.02064 0.02125 Eigenvalues --- 0.02138 0.02151 0.02169 0.02179 0.02188 Eigenvalues --- 0.02196 0.02204 0.02216 0.02222 0.02227 Eigenvalues --- 0.02233 0.02242 0.02245 0.02287 0.02407 Eigenvalues --- 0.02481 0.02526 0.02669 0.03239 0.04666 Eigenvalues --- 0.04754 0.04892 0.05221 0.05476 0.05553 Eigenvalues --- 0.05636 0.05958 0.06064 0.06745 0.07189 Eigenvalues --- 0.07307 0.08456 0.08493 0.09356 0.12645 Eigenvalues --- 0.15156 0.15679 0.15757 0.15926 0.15987 Eigenvalues --- 0.15998 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16017 0.16088 0.16221 0.16893 0.18473 Eigenvalues --- 0.19208 0.20507 0.21143 0.22020 0.22114 Eigenvalues --- 0.22543 0.22943 0.23388 0.23597 0.23963 Eigenvalues --- 0.24225 0.24729 0.24974 0.24982 0.25045 Eigenvalues --- 0.25259 0.25325 0.25827 0.25882 0.27002 Eigenvalues --- 0.27279 0.28498 0.29596 0.30141 0.30502 Eigenvalues --- 0.31713 0.33450 0.34402 0.34470 0.34555 Eigenvalues --- 0.34601 0.34748 0.34877 0.34964 0.35295 Eigenvalues --- 0.35360 0.35390 0.35425 0.35441 0.35457 Eigenvalues --- 0.35656 0.35909 0.35960 0.36528 0.37124 Eigenvalues --- 0.40759 0.41306 0.42054 0.42303 0.42482 Eigenvalues --- 0.42923 0.43804 0.45371 0.46161 0.46424 Eigenvalues --- 0.46703 0.46948 0.47177 0.47341 0.47764 Eigenvalues --- 0.48051 0.48355 0.49515 0.51162 0.52386 Eigenvalues --- 0.52696 0.54120 0.54553 0.56010 0.59419 Eigenvalues --- 0.64235 0.67359 1.26063 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-2.79000385D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.24690457D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002325 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 0.00000 0.00000 0.00000 0.00000 3.27922 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56181 -0.00000 0.00000 0.00000 0.00000 2.56181 R4 2.54429 0.00000 0.00000 -0.00000 -0.00000 2.54428 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.84976 0.00000 0.00000 -0.00000 -0.00000 1.84976 R7 2.54952 0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54119 0.00000 0.00000 0.00000 0.00000 2.54119 R9 2.72580 0.00000 0.00000 -0.00000 -0.00000 2.72580 R10 2.49746 -0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49830 0.00000 0.00000 0.00000 0.00000 2.49830 R13 2.46475 -0.00000 0.00000 -0.00000 -0.00000 2.46475 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19841 -0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 -0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06076 0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 -0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 -0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 -0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06555 -0.00000 0.00000 0.00000 0.00000 2.06555 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70029 -0.00000 0.00000 -0.00000 -0.00000 2.70029 R33 2.65167 0.00000 0.00000 0.00000 0.00000 2.65167 R34 2.65127 0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65140 -0.00000 0.00000 0.00000 0.00000 2.65140 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64971 -0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 -0.00000 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 1.56443 0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85047 0.00000 0.00000 -0.00000 -0.00000 1.85047 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11243 0.00000 0.00000 -0.00000 -0.00000 2.11243 A5 2.25108 0.00000 0.00000 0.00000 0.00000 2.25108 A6 1.78642 0.00000 0.00000 0.00000 0.00000 1.78642 A7 1.78448 -0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96125 0.00000 0.00000 0.00000 0.00000 1.96125 A9 2.01067 0.00000 0.00000 0.00000 0.00000 2.01067 A10 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A11 2.15103 -0.00000 0.00000 0.00000 0.00000 2.15103 A12 1.92756 -0.00000 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 1.94258 -0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90267 0.00000 0.00000 0.00000 0.00000 1.90267 A17 1.86640 0.00000 0.00000 -0.00000 -0.00000 1.86640 A18 1.93475 0.00000 0.00000 0.00000 0.00000 1.93475 A19 1.91788 0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89779 -0.00000 0.00000 0.00000 0.00000 1.89779 A21 1.91674 -0.00000 0.00000 -0.00000 -0.00000 1.91674 A22 1.93029 -0.00000 0.00000 0.00000 0.00000 1.93029 A23 1.87349 0.00000 0.00000 -0.00000 -0.00000 1.87349 A24 1.91044 0.00000 0.00000 0.00000 0.00000 1.91044 A25 1.90219 -0.00000 0.00000 0.00000 0.00000 1.90219 A26 1.93024 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A27 1.93973 -0.00000 0.00000 0.00000 0.00000 1.93973 A28 1.91418 0.00000 0.00000 0.00000 0.00000 1.91418 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91406 -0.00000 0.00000 -0.00000 -0.00000 1.91405 A31 1.90935 0.00000 0.00000 -0.00000 -0.00000 1.90935 A32 1.89582 0.00000 0.00000 -0.00000 -0.00000 1.89582 A33 1.92139 -0.00000 0.00000 -0.00000 -0.00000 1.92139 A34 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A35 1.92829 0.00000 0.00000 0.00000 0.00000 1.92829 A36 1.89764 0.00000 0.00000 0.00000 0.00000 1.89764 A37 1.89452 -0.00000 0.00000 0.00000 0.00000 1.89452 A38 1.89240 -0.00000 0.00000 0.00000 0.00000 1.89240 A39 1.98203 -0.00000 0.00000 -0.00000 -0.00000 1.98203 A40 2.15582 0.00000 0.00000 -0.00000 -0.00000 2.15581 A41 2.14534 -0.00000 0.00000 0.00000 0.00000 2.14534 A42 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10815 0.00000 0.00000 -0.00000 -0.00000 2.10815 A44 2.24822 0.00000 0.00000 0.00000 0.00000 2.24822 A45 1.99045 -0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08372 -0.00000 0.00000 -0.00000 -0.00000 2.08372 A47 2.20894 0.00000 0.00000 0.00000 0.00000 2.20894 A48 2.11562 0.00000 0.00000 0.00000 0.00000 2.11562 A49 2.08943 -0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07813 -0.00000 0.00000 -0.00000 -0.00000 2.07813 A51 2.10696 -0.00000 0.00000 0.00000 0.00000 2.10696 A52 2.09791 0.00000 0.00000 0.00000 0.00000 2.09791 A53 2.07814 -0.00000 0.00000 -0.00000 -0.00000 2.07814 A54 2.08860 0.00000 0.00000 0.00000 0.00000 2.08860 A55 2.10152 -0.00000 0.00000 -0.00000 -0.00000 2.10152 A56 2.09302 -0.00000 0.00000 -0.00000 -0.00000 2.09302 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09348 -0.00000 0.00000 0.00000 0.00000 2.09348 A59 2.09722 0.00000 0.00000 -0.00000 -0.00000 2.09722 A60 2.08824 0.00000 0.00000 0.00000 0.00000 2.08824 A61 2.09302 -0.00000 0.00000 0.00000 0.00000 2.09302 A62 2.10192 -0.00000 0.00000 -0.00000 -0.00000 2.10192 A63 2.10717 -0.00000 0.00000 0.00000 0.00000 2.10717 A64 2.08254 0.00000 0.00000 0.00000 0.00000 2.08254 A65 2.09345 0.00000 0.00000 -0.00000 -0.00000 2.09345 A66 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A67 2.13671 -0.00000 0.00000 -0.00000 -0.00000 2.13671 A68 2.04572 0.00000 0.00000 0.00000 0.00000 2.04572 A69 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A70 2.08747 0.00000 0.00000 0.00000 0.00000 2.08747 A71 2.10189 0.00000 0.00000 -0.00000 -0.00000 2.10189 A72 2.07048 -0.00000 0.00000 -0.00000 -0.00000 2.07048 A73 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A74 2.13573 0.00000 0.00000 -0.00000 -0.00000 2.13573 A75 2.06327 -0.00000 0.00000 0.00000 0.00000 2.06327 A76 2.10042 0.00000 0.00000 -0.00000 -0.00000 2.10042 A77 2.11950 -0.00000 0.00000 -0.00000 -0.00000 2.11950 A78 2.08233 0.00000 0.00000 -0.00000 -0.00000 2.08233 A79 2.11929 -0.00000 0.00000 -0.00000 -0.00000 2.11929 A80 2.08156 -0.00000 0.00000 0.00000 0.00000 2.08156 A81 2.08326 -0.00000 0.00000 -0.00000 -0.00000 2.08326 A82 2.05437 0.00000 0.00000 0.00000 0.00000 2.05437 A83 2.14550 -0.00000 0.00000 0.00000 0.00000 2.14550 A84 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14206 0.00000 0.00000 0.00000 0.00000 3.14206 D1 0.00074 -0.00000 0.00000 -0.00000 -0.00000 0.00074 D2 3.14060 -0.00000 0.00000 -0.00001 -0.00001 3.14059 D3 0.00746 0.00000 0.00000 0.00000 0.00000 0.00746 D4 -3.10984 0.00000 0.00000 -0.00000 -0.00000 -3.10984 D5 1.28385 0.00000 0.00000 -0.00000 -0.00000 1.28385 D6 -0.82652 -0.00000 0.00000 -0.00000 -0.00000 -0.82652 D7 -2.93370 0.00000 0.00000 -0.00000 -0.00000 -2.93370 D8 0.00848 0.00000 0.00000 0.00000 0.00000 0.00848 D9 3.06138 -0.00000 0.00000 -0.00000 -0.00000 3.06138 D10 -0.01004 -0.00000 0.00000 -0.00000 -0.00000 -0.01004 D11 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D12 -3.05385 0.00000 0.00000 0.00000 0.00000 -3.05385 D13 0.09595 0.00000 0.00000 0.00000 0.00000 0.09595 D14 -1.55451 -0.00000 0.00000 -0.00001 -0.00001 -1.55452 D15 2.58923 0.00000 0.00000 -0.00001 -0.00001 2.58922 D16 0.54034 -0.00000 0.00000 -0.00001 -0.00001 0.54032 D17 1.47965 -0.00000 0.00000 -0.00001 -0.00001 1.47963 D18 -0.65980 -0.00000 0.00000 -0.00002 -0.00002 -0.65981 D19 -2.70869 -0.00000 0.00000 -0.00002 -0.00002 -2.70871 D20 -0.00450 0.00000 0.00000 -0.00000 -0.00000 -0.00450 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D23 -3.13479 -0.00000 0.00000 -0.00000 -0.00000 -3.13479 D24 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D25 3.13966 0.00000 0.00000 -0.00000 -0.00000 3.13966 D26 -0.00881 0.00000 0.00000 -0.00000 -0.00000 -0.00881 D27 3.13451 0.00000 0.00000 0.00000 0.00000 3.13451 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13811 -0.00000 0.00000 0.00000 0.00000 -3.13811 D30 0.94447 -0.00000 0.00000 -0.00001 -0.00001 0.94447 D31 3.06677 0.00000 0.00000 -0.00001 -0.00001 3.06676 D32 -1.10333 -0.00000 0.00000 -0.00001 -0.00001 -1.10334 D33 3.06534 -0.00000 0.00000 -0.00001 -0.00001 3.06533 D34 -1.09555 -0.00000 0.00000 -0.00001 -0.00001 -1.09556 D35 1.01754 -0.00000 0.00000 -0.00001 -0.00001 1.01753 D36 -1.11964 -0.00000 0.00000 -0.00001 -0.00001 -1.11965 D37 1.00265 0.00000 0.00000 -0.00001 -0.00001 1.00265 D38 3.11574 0.00000 0.00000 -0.00001 -0.00001 3.11574 D39 -1.04046 0.00000 0.00000 -0.00000 -0.00000 -1.04046 D40 1.07889 -0.00000 0.00000 -0.00000 -0.00000 1.07889 D41 -3.13813 0.00000 0.00000 -0.00000 -0.00000 -3.13813 D42 3.12862 -0.00000 0.00000 -0.00000 -0.00000 3.12861 D43 -1.03522 -0.00000 0.00000 -0.00000 -0.00000 -1.03522 D44 1.03095 -0.00000 0.00000 -0.00000 -0.00000 1.03095 D45 1.03260 -0.00000 0.00000 -0.00000 -0.00000 1.03260 D46 -3.13124 -0.00000 0.00000 -0.00000 -0.00000 -3.13124 D47 -1.06506 0.00000 0.00000 -0.00000 -0.00000 -1.06507 D48 -0.03453 0.00000 0.00000 0.00000 0.00000 -0.03453 D49 -3.13706 0.00000 0.00000 0.00000 0.00000 -3.13706 D50 2.04049 -0.00000 0.00000 0.00000 0.00000 2.04050 D51 -1.06204 -0.00000 0.00000 0.00000 0.00000 -1.06204 D52 -2.14174 0.00000 0.00000 0.00000 0.00000 -2.14174 D53 1.03891 0.00000 0.00000 0.00000 0.00000 1.03891 D54 1.00596 0.00000 0.00000 -0.00000 -0.00000 1.00596 D55 3.10245 0.00000 0.00000 -0.00000 -0.00000 3.10245 D56 -1.08632 0.00000 0.00000 -0.00000 -0.00000 -1.08632 D57 -1.11346 -0.00000 0.00000 -0.00000 -0.00000 -1.11346 D58 0.98303 -0.00000 0.00000 -0.00000 -0.00000 0.98303 D59 3.07745 -0.00000 0.00000 -0.00000 -0.00000 3.07744 D60 3.09214 0.00000 0.00000 -0.00000 -0.00000 3.09214 D61 -1.09455 0.00000 0.00000 -0.00000 -0.00000 -1.09455 D62 0.99986 0.00000 0.00000 -0.00000 -0.00000 0.99986 D63 2.33845 0.00000 0.00000 0.00001 0.00001 2.33846 D64 -0.80504 0.00000 0.00000 0.00001 0.00001 -0.80503 D65 -1.81003 0.00000 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0.03241 -0.00000 0.00000 -0.00000 -0.00000 0.03241 D103 0.00100 -0.00000 0.00000 0.00000 0.00000 0.00100 D104 3.13693 0.00000 0.00000 0.00000 0.00000 3.13693 D105 -0.02773 0.00000 0.00000 0.00000 0.00000 -0.02773 D106 3.10241 0.00000 0.00000 0.00000 0.00000 3.10241 D107 -3.13141 0.00000 0.00000 -0.00000 -0.00000 -3.13141 D108 -0.00128 0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.13922 0.00000 0.00000 0.00000 0.00000 3.13922 D110 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D111 0.00334 -0.00000 0.00000 0.00000 0.00000 0.00334 D112 -3.13584 -0.00000 0.00000 -0.00000 -0.00000 -3.13584 D113 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D114 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D115 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 D116 3.14016 0.00000 0.00000 0.00000 0.00000 3.14016 D117 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D120 0.00010 -0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13079 -0.00000 0.00000 0.00000 0.00000 3.13079 D122 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.008986D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995442 7.984299 6.706314 2 9 0 -2.014303 10.796742 2.824213 3 9 0 2.463725 9.476346 0.054268 4 8 0 1.049214 8.394199 4.507366 5 7 0 1.083040 11.160034 5.095513 6 7 0 2.108691 10.875574 5.924561 7 7 0 2.700877 12.490032 4.453933 8 7 0 -0.529431 7.361502 6.476604 9 7 0 3.814989 4.264236 11.912593 10 6 0 3.051105 11.699982 5.501678 11 6 0 1.454084 12.114985 4.224470 12 6 0 -0.144468 10.404112 5.144605 13 6 0 -0.084091 9.167664 4.204841 14 6 0 -1.387654 8.322022 4.372605 15 6 0 -1.376628 7.099758 3.447387 16 6 0 -1.519683 7.874241 5.800090 17 6 0 -2.201416 7.296719 8.061959 18 6 0 -0.888168 7.035722 7.764634 19 6 0 3.016089 4.736459 11.211060 20 6 0 0.111763 6.450626 8.664182 21 6 0 -0.089865 6.417286 10.052423 22 6 0 0.857261 5.852833 10.892010 23 6 0 2.034530 5.316023 10.349379 24 6 0 2.251862 5.351054 8.964600 25 6 0 1.295156 5.914816 8.134204 26 6 0 0.062855 9.644522 2.768858 27 6 0 1.203643 9.323506 2.033383 28 6 0 1.350561 9.800486 0.738763 29 6 0 0.394170 10.599680 0.128423 30 6 0 -0.749350 10.926288 0.851618 31 6 0 -0.894019 10.448224 2.145029 32 1 0 4.024363 11.736125 5.972279 33 1 0 0.792811 12.501728 3.462249 34 1 0 0.850014 7.941969 5.352325 35 1 0 -2.242499 8.956748 4.125404 36 1 0 -2.739549 7.104411 8.979627 37 1 0 -0.985694 6.851834 10.484654 38 1 0 0.697472 5.832382 11.965092 39 1 0 3.163835 4.934678 8.549075 40 1 0 1.454576 5.937080 7.061519 41 1 0 1.972601 8.706125 2.481035 42 1 0 0.543377 10.955651 -0.885233 43 1 0 -1.529827 11.547840 0.425534 44 1 0 -0.974923 11.057096 4.874119 45 1 0 -0.276428 10.078955 6.177752 46 1 0 -0.498372 6.482907 3.651088 47 1 0 -2.273730 6.494762 3.601390 48 1 0 -1.346476 7.412752 2.400484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893177 0.000000 3 F 8.733752 5.428514 0.000000 4 O 4.621973 4.241504 4.796037 0.000000 5 N 5.414239 3.858020 5.491379 2.827879 0.000000 6 N 5.918005 5.159210 6.045182 3.047647 1.349147 7 N 7.604137 5.268409 5.338126 4.416638 2.190415 8 N 2.553793 5.229310 7.394454 2.726991 4.351588 9 N 9.344848 12.619546 13.023513 8.918716 10.074133 10 C 7.198484 5.800260 5.913023 3.990541 2.080815 11 C 6.558993 3.965878 5.037100 3.753425 1.344739 12 C 4.052466 3.005772 5.794390 2.422953 1.442429 13 C 4.016676 2.878497 4.879949 1.405045 2.474879 14 C 2.853986 2.985707 5.900306 2.441658 3.831610 15 C 3.744806 3.802982 5.648871 2.946836 5.025149 16 C 1.735287 4.200180 7.172778 2.922451 4.250532 17 C 1.714940 6.302314 9.520369 4.940262 5.874747 18 C 2.541740 6.310405 8.754517 4.026003 5.293374 19 C 8.184114 11.505264 12.134482 7.885884 9.077384 20 C 3.979966 7.583807 9.424295 4.683525 5.988097 21 C 4.700463 8.667763 10.762981 5.996110 6.959907 22 C 6.075074 9.888249 11.539810 6.874522 7.862361 23 C 6.759604 10.151820 11.112237 6.676461 7.915863 24 C 6.290313 9.249867 9.821249 5.529378 7.076738 25 C 4.973014 7.936103 8.907043 4.400202 6.065554 26 C 5.254815 2.375976 3.627872 2.357673 2.958188 27 C 6.423556 3.626432 2.351183 2.647273 3.572677 28 C 7.602496 4.082149 1.346378 4.033711 4.571784 29 C 7.848461 3.620339 2.355936 4.946552 5.045842 30 C 6.926593 2.346917 3.614131 4.796957 4.628491 31 C 5.593945 1.355652 4.073115 3.684536 3.622263 32 H 7.993289 6.874463 6.524189 4.708073 3.122816 33 H 6.729189 3.345737 4.853784 4.246152 2.133525 34 H 4.077084 4.769214 5.746980 0.978850 3.236695 35 H 2.858964 2.265117 6.244411 3.361210 4.105459 36 H 2.451049 7.214460 10.600103 6.001616 6.793129 37 H 4.426898 8.677713 11.295110 6.499824 7.202991 38 H 6.776660 10.749618 12.580376 7.893308 8.701934 39 H 7.115663 9.692831 9.658087 5.724973 7.416997 40 H 4.911205 7.321489 7.914945 3.567275 5.593073 41 H 6.561666 4.514848 2.592999 2.248546 3.694385 42 H 8.887281 4.508544 2.599758 5.991414 6.008522 43 H 7.368517 2.559790 4.514131 5.766997 5.365275 44 H 4.108712 2.313053 6.128135 3.364916 2.072396 45 H 3.472751 3.844691 6.735624 2.717704 2.046491 46 H 4.221842 4.646606 5.538213 2.604088 5.144195 47 H 3.518542 4.379309 6.626870 3.933270 5.938440 48 H 4.646065 3.475188 4.927553 3.337892 5.216114 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428673 6.389672 0.000000 9 N 9.081728 11.159596 7.616890 0.000000 10 C 1.321598 1.358164 5.709039 9.847521 0.000000 11 C 2.203397 1.322046 5.621569 11.239011 2.086615 12 C 2.430500 3.595007 3.343635 9.958968 3.466765 13 C 3.268438 4.342375 2.936232 9.932567 4.233659 14 C 4.599307 5.839093 2.466974 10.019209 5.691045 15 C 5.704439 6.833318 3.156328 10.327284 6.707234 16 C 4.710476 6.397717 1.304289 8.879952 5.968034 17 C 5.996140 8.001302 2.305012 7.760185 7.316607 18 C 5.206870 7.320620 1.376171 6.856121 6.511080 19 C 8.152250 10.289608 6.471216 1.163350 9.004939 20 C 5.574353 7.804110 2.454857 5.389468 6.796830 21 C 6.461364 8.718347 3.724411 4.831537 7.647342 22 C 7.174229 9.428689 4.867731 3.509043 8.249714 23 C 7.105851 9.309495 5.075063 2.592283 8.080133 24 C 6.307349 8.456520 4.238822 3.509303 7.275953 25 C 5.491219 7.665110 2.858261 4.832204 6.594065 26 C 3.957195 4.230315 4.394356 11.253172 4.541240 27 C 4.285941 4.257659 5.157055 11.402374 4.592366 28 C 5.350053 4.781160 6.511976 12.711332 5.402341 29 C 6.050695 5.253985 7.185975 13.809653 6.094410 30 C 5.822861 5.227430 6.663072 13.695302 6.055172 31 C 4.846003 4.735323 5.331352 12.482859 5.328976 32 H 2.100625 2.150666 6.334723 9.547790 1.081667 33 H 3.230928 2.150416 6.103818 12.181878 3.146738 34 H 3.243109 4.991761 1.871848 8.084177 4.357725 35 H 5.084458 6.085145 3.317764 10.924887 6.118963 36 H 6.860068 8.892978 3.349007 7.722101 8.169888 37 H 6.823500 9.041553 4.066006 5.637484 8.039299 38 H 7.994582 10.235011 5.828122 3.490093 9.041241 39 H 6.579943 8.606271 4.881068 3.490952 7.420827 40 H 5.109723 7.161980 2.511451 5.648263 6.180052 41 H 4.072211 4.329049 4.902320 10.586740 4.387554 42 H 6.987840 5.959515 8.262292 14.807527 6.901837 43 H 6.627975 5.917311 7.425744 14.614051 6.839248 44 H 3.262676 3.967539 4.052634 10.891571 4.125049 45 H 2.527350 4.201094 2.745519 9.134498 3.762616 46 H 5.591152 6.853124 2.959127 9.580190 6.575814 47 H 6.617722 7.836888 3.472848 10.541529 7.685003 48 H 6.028966 6.810029 4.157516 11.270940 6.880149 11 12 13 14 15 11 C 0.000000 12 C 2.515771 0.000000 13 C 3.324615 1.554222 0.000000 14 C 4.741728 2.544916 1.562860 0.000000 15 C 5.811135 3.913761 2.553552 1.532997 0.000000 16 C 5.413850 2.953155 2.505731 1.501884 2.481028 17 C 7.162729 4.732640 4.781303 3.914689 4.691837 18 C 6.619502 4.331707 4.226564 3.661955 4.345263 19 C 10.280805 8.883315 8.850639 8.888965 9.227988 20 C 7.321054 5.299352 5.225551 4.916097 5.463664 21 C 8.295335 6.323324 6.462107 6.129650 6.763728 22 C 9.166615 7.399342 7.522798 7.323878 7.871943 23 C 9.169368 7.597786 7.555068 7.514600 7.902860 24 C 8.297954 6.772603 6.532878 6.569562 6.831072 25 C 7.331669 5.582472 5.284245 5.209774 5.523474 26 C 3.187086 2.502826 1.520208 2.534755 3.001389 27 C 3.557519 3.558766 2.529382 3.631769 3.688124 28 C 4.185424 4.691580 3.804259 4.784191 4.697674 29 C 4.494126 5.048808 4.347020 5.135728 5.138162 30 C 4.200506 4.366725 3.844402 4.425717 4.666243 31 C 3.551866 3.092123 2.557076 3.118734 3.625089 32 H 3.131246 4.454038 5.157540 6.595831 7.552595 33 H 1.080664 2.847597 3.526525 4.801366 5.821338 34 H 4.364747 2.663511 1.921354 2.472135 3.048942 35 H 4.863024 2.745063 2.170143 1.093044 2.158205 36 H 8.081085 5.685936 5.840125 4.953267 5.697654 37 H 8.534821 6.468575 6.753667 6.299220 7.052476 38 H 9.998039 8.254006 8.482715 8.257841 8.857733 39 H 8.554663 7.242237 6.880376 7.045074 7.164538 40 H 6.798188 5.117214 4.578732 4.582192 4.735978 41 H 3.863775 3.802597 2.722959 3.875162 3.838175 42 H 5.318131 6.093954 5.431341 6.189486 6.109495 43 H 4.863876 5.049452 4.694523 5.099557 5.379638 44 H 2.727865 1.090508 2.193506 2.811138 4.225809 45 H 3.309894 1.091115 2.181702 2.753215 4.188191 46 H 5.988419 4.210902 2.772399 2.166508 1.092399 47 H 6.772868 4.711506 3.507575 2.172276 1.092945 48 H 5.768974 4.233587 2.815854 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726416 6.610154 5.692775 0.000000 20 C 3.590448 2.535615 1.466761 4.226117 0.000000 21 C 4.716930 3.032160 2.500745 3.716796 1.403202 22 C 5.971901 4.410159 3.771768 2.451249 2.424116 23 C 6.314502 5.205640 4.263852 1.428932 2.797185 24 C 5.532191 4.942879 3.760028 2.451194 2.424734 25 C 4.148584 3.760438 2.481919 3.717147 1.402993 26 C 3.850544 6.217396 5.715598 10.202032 6.705089 27 C 4.868773 7.214292 6.515893 10.419007 7.308429 28 C 6.129091 8.515550 7.875195 11.751058 8.693012 29 C 6.577131 8.977060 8.523961 12.809241 9.494924 30 C 5.864791 8.201907 7.933823 12.641619 9.044845 31 C 4.514013 6.830177 6.574584 11.406407 7.713089 32 H 6.758716 7.926879 7.031308 8.800953 7.105722 33 H 5.676862 7.564050 7.156356 11.193143 8.008732 34 H 2.412581 4.131548 3.108343 7.020823 3.706416 35 H 2.121051 4.272452 4.332268 9.781110 5.694182 36 H 3.491442 1.081058 2.215522 6.611646 2.942264 37 H 4.824479 2.746881 2.727973 4.584403 2.163215 38 H 6.862377 5.077626 4.648240 2.673125 3.409001 39 H 6.175216 5.882384 4.631249 2.673440 3.409764 40 H 3.766963 4.026881 2.681387 4.593311 2.152999 41 H 4.889192 7.110242 6.236238 9.646784 6.839686 42 H 7.644923 10.048578 9.603925 13.824361 10.567539 43 H 6.510091 8.765731 8.639058 13.542077 9.826074 44 H 3.359278 5.080063 4.953186 9.799768 6.063418 45 H 2.559115 3.872551 3.486214 8.044696 4.415631 46 H 2.756284 4.797753 4.168790 8.517904 5.050190 47 H 2.702930 4.532663 4.420974 9.432968 5.596819 48 H 3.435155 5.726838 5.396878 10.189247 6.502773 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967979 8.999643 8.949173 7.849384 6.649527 27 C 8.626950 9.520547 9.268553 8.057351 6.989102 28 C 10.013248 10.904849 10.627425 9.395434 8.354283 29 C 10.780189 11.772927 11.622209 10.443999 9.319456 30 C 10.267464 11.363565 11.376841 10.291305 9.073638 31 C 8.911901 10.034653 10.110748 9.076577 7.823968 32 H 7.865399 8.297435 8.020982 7.270824 6.783077 33 H 9.012765 9.970623 10.030393 9.139849 8.091164 34 H 5.029806 5.920528 5.767947 4.661174 3.470785 35 H 6.797959 8.064103 8.383658 7.524502 6.151328 36 H 2.940043 4.261537 5.278862 5.290432 4.290539 37 H 1.085433 2.135515 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144949 1.084694 41 H 8.174255 8.951522 8.567815 7.305552 6.341029 42 H 11.858755 12.839032 12.658809 11.460787 10.359799 43 H 11.003320 12.152301 12.248383 11.207898 9.956660 44 H 7.008993 8.164329 8.484998 7.726777 6.498035 45 H 5.334388 6.431919 6.740068 6.042501 4.861855 46 H 6.414692 7.393624 7.255640 6.089194 4.861871 47 H 6.811100 7.960421 8.092335 7.110068 5.798248 48 H 7.818067 8.910432 8.888892 7.764422 6.488264 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507291 5.412217 6.187536 6.972837 7.047363 33 H 3.029399 3.508781 3.876231 3.858898 3.416967 34 H 3.192587 3.612350 4.998959 5.878807 5.632094 35 H 2.761867 4.048081 5.009123 5.062322 4.101982 36 H 7.271815 8.289961 9.586953 10.019028 9.199575 37 H 8.272368 9.073386 10.446771 11.099635 10.461951 38 H 9.975263 10.539592 11.924884 12.764242 12.310584 39 H 8.075247 8.096815 9.378968 10.520013 10.510150 40 H 5.840287 6.067372 7.410396 8.422121 8.265129 41 H 2.147221 1.082981 2.149436 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383488 2.165420 1.084906 44 H 2.739430 3.977596 4.907965 4.960371 4.030944 45 H 3.453173 4.465099 5.683946 6.108620 5.413809 46 H 3.330032 3.685488 4.786076 5.491232 5.257723 47 H 4.009205 4.748954 5.679608 6.002462 5.433544 48 H 2.665091 3.207624 3.966939 4.283529 3.885934 31 32 33 34 35 31 C 0.000000 32 H 6.363725 0.000000 33 H 2.966031 4.162851 0.000000 34 H 4.428285 4.985625 4.936301 0.000000 35 H 2.822195 7.099961 4.713785 3.478326 0.000000 36 H 7.829355 8.731978 8.488231 5.171440 5.219358 37 H 9.082498 8.325773 9.186869 5.558689 6.815445 38 H 10.966881 9.046336 10.806832 6.942789 8.936767 39 H 9.374282 7.323938 9.421136 4.961530 8.060668 40 H 7.073767 6.435774 7.515803 2.703039 5.604242 41 H 3.371248 5.057609 4.094056 3.176230 4.531427 42 H 3.392061 7.729933 4.620949 6.934222 6.071508 43 H 2.137773 7.851806 3.940328 6.552803 4.572822 44 H 2.797357 5.163322 2.684255 3.641854 2.564915 45 H 4.096416 4.613593 3.793028 2.552824 3.055637 46 H 4.260105 7.310223 6.158655 2.615572 3.063796 47 H 4.433334 8.529887 6.745864 3.862378 2.517328 48 H 3.079621 7.764997 5.621528 3.717257 2.482363 36 37 38 39 40 36 H 0.000000 37 H 2.324846 0.000000 38 H 4.726962 2.462525 0.000000 39 H 6.304210 4.963924 4.307898 0.000000 40 H 4.757361 4.302272 4.962781 2.477741 0.000000 41 H 8.185447 8.732000 9.991581 7.243201 5.377434 42 H 11.087161 12.184158 13.834829 11.494568 9.442839 43 H 9.714937 11.114605 13.068616 11.478515 9.188231 44 H 5.965972 7.011594 8.965291 8.253401 6.074681 45 H 4.771309 5.428331 7.243975 6.627380 4.575210 46 H 5.813990 6.860847 8.424719 6.308649 3.967741 47 H 5.432687 7.011837 8.900466 7.515355 5.117007 48 H 6.732076 8.111633 9.907422 8.018037 5.634602 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465626 5.956985 4.509840 0.000000 45 H 4.539659 7.164247 6.067672 1.773165 0.000000 46 H 3.523837 6.455145 6.092754 4.758794 4.400551 47 H 4.916975 6.925707 6.014404 4.911378 4.844925 48 H 3.563084 5.188412 4.586175 4.420200 4.745671 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327057 0.0737501 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8660247574 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8116182977 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= -0.000020 -0.000006 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3119. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2615 485. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3119. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 1096 307. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000253 -0.000003001 -0.000001905 2 9 -0.000000450 -0.000001600 -0.000000974 3 9 0.000002178 0.000002626 0.000001247 4 8 0.000000624 0.000000783 0.000000183 5 7 -0.000001989 0.000000963 0.000000607 6 7 -0.000002103 0.000001392 0.000001394 7 7 -0.000002988 0.000002135 0.000001707 8 7 0.000000353 -0.000000847 -0.000000516 9 7 0.000000105 0.000001985 0.000001213 10 6 -0.000002707 0.000002182 0.000002126 11 6 -0.000002478 0.000001151 0.000001253 12 6 -0.000001473 -0.000000521 -0.000000022 13 6 0.000000227 -0.000000075 -0.000000186 14 6 0.000000762 -0.000001343 -0.000000905 15 6 0.000002304 -0.000001082 -0.000001063 16 6 0.000000334 -0.000001723 -0.000001124 17 6 -0.000000349 -0.000002499 -0.000001666 18 6 0.000000110 -0.000001482 -0.000000875 19 6 0.000000192 0.000001353 0.000000934 20 6 0.000000042 -0.000000655 -0.000000376 21 6 -0.000000714 -0.000001028 -0.000000717 22 6 -0.000000562 -0.000000406 -0.000000144 23 6 -0.000000062 0.000000765 0.000000458 24 6 0.000000757 0.000001098 0.000000486 25 6 0.000000741 0.000000403 0.000000160 26 6 0.000000508 0.000000172 0.000000034 27 6 0.000001228 0.000001268 0.000000545 28 6 0.000001330 0.000001566 0.000000916 29 6 0.000001172 0.000000875 0.000000288 30 6 0.000000505 -0.000000228 -0.000000244 31 6 0.000000043 -0.000000547 -0.000000285 32 1 -0.000002959 0.000003079 0.000002484 33 1 -0.000002238 0.000000679 0.000000931 34 1 0.000000554 0.000000386 0.000000316 35 1 0.000000341 -0.000001962 -0.000001329 36 1 -0.000000654 -0.000003151 -0.000001844 37 1 -0.000001299 -0.000001868 -0.000000966 38 1 -0.000001223 -0.000000679 -0.000000206 39 1 0.000001379 0.000001914 0.000000999 40 1 0.000001316 0.000000694 0.000000224 41 1 0.000001437 0.000001851 0.000000909 42 1 0.000001353 0.000001144 0.000000497 43 1 0.000000135 -0.000000812 -0.000000553 44 1 -0.000001829 -0.000001012 -0.000000372 45 1 -0.000001705 -0.000000572 -0.000000051 46 1 0.000002701 -0.000000435 -0.000000768 47 1 0.000002710 -0.000001969 -0.000001738 48 1 0.000002596 -0.000000967 -0.000001084 ------------------------------------------------------------------- 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 0.000000185 RMS 0.000000044 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= -2.73D-11 DEPred=-1.01D-11 R= 2.70D+00 Trust test= 2.70D+00 RLast= 7.13D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00230 0.00301 0.00329 0.00463 0.00659 Eigenvalues --- 0.00871 0.00966 0.01491 0.01554 0.01651 Eigenvalues --- 0.01808 0.01897 0.02044 0.02064 0.02125 Eigenvalues --- 0.02137 0.02153 0.02170 0.02180 0.02188 Eigenvalues --- 0.02196 0.02204 0.02216 0.02224 0.02230 Eigenvalues --- 0.02234 0.02241 0.02248 0.02287 0.02408 Eigenvalues --- 0.02484 0.02534 0.02668 0.03238 0.04672 Eigenvalues --- 0.04757 0.04896 0.05220 0.05458 0.05549 Eigenvalues --- 0.05636 0.05964 0.06066 0.06727 0.07200 Eigenvalues --- 0.07256 0.08468 0.08492 0.09361 0.12608 Eigenvalues --- 0.14923 0.15696 0.15768 0.15925 0.15987 Eigenvalues --- 0.15998 0.16001 0.16003 0.16006 0.16013 Eigenvalues --- 0.16017 0.16092 0.16207 0.16850 0.18451 Eigenvalues --- 0.19183 0.20578 0.21177 0.22019 0.22157 Eigenvalues --- 0.22566 0.22945 0.23361 0.23628 0.23974 Eigenvalues --- 0.24278 0.24734 0.24978 0.24987 0.25048 Eigenvalues --- 0.25223 0.25335 0.25828 0.25920 0.26974 Eigenvalues --- 0.27365 0.28443 0.29584 0.30145 0.30500 Eigenvalues --- 0.31692 0.33462 0.34399 0.34466 0.34549 Eigenvalues --- 0.34601 0.34753 0.34877 0.34958 0.35295 Eigenvalues --- 0.35360 0.35390 0.35420 0.35439 0.35458 Eigenvalues --- 0.35655 0.35911 0.35951 0.36534 0.37165 Eigenvalues --- 0.40813 0.41343 0.42036 0.42307 0.42449 Eigenvalues --- 0.42938 0.43744 0.45371 0.46188 0.46398 Eigenvalues --- 0.46681 0.46964 0.47169 0.47317 0.47747 Eigenvalues --- 0.48050 0.48294 0.49510 0.51091 0.52343 Eigenvalues --- 0.52701 0.54149 0.54637 0.56036 0.59479 Eigenvalues --- 0.63995 0.67311 1.26008 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-2.55856781D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.29554671D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001828 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 -0.00000 0.00000 -0.00000 -0.00000 3.27922 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R4 2.54428 0.00000 0.00000 0.00000 0.00000 2.54429 R5 2.65515 0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.84976 0.00000 0.00000 0.00000 0.00000 1.84976 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54119 -0.00000 0.00000 -0.00000 -0.00000 2.54119 R9 2.72580 0.00000 0.00000 0.00000 0.00000 2.72580 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49830 -0.00000 0.00000 -0.00000 -0.00000 2.49830 R13 2.46475 -0.00000 0.00000 0.00000 0.00000 2.46475 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06555 0.00000 0.00000 -0.00000 -0.00000 2.06555 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70029 0.00000 0.00000 0.00000 0.00000 2.70029 R33 2.65167 -0.00000 0.00000 -0.00000 -0.00000 2.65167 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65140 -0.00000 0.00000 -0.00000 -0.00000 2.65140 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64971 0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 -0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 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 1.56443 -0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85047 0.00000 0.00000 0.00000 0.00000 1.85047 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11243 0.00000 0.00000 0.00000 0.00000 2.11243 A5 2.25108 -0.00000 0.00000 -0.00000 -0.00000 2.25108 A6 1.78642 -0.00000 0.00000 -0.00000 -0.00000 1.78642 A7 1.78448 0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96125 0.00000 0.00000 -0.00000 -0.00000 1.96125 A9 2.01067 -0.00000 0.00000 -0.00000 -0.00000 2.01067 A10 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15103 0.00000 0.00000 -0.00000 -0.00000 2.15103 A12 1.92756 0.00000 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 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90267 -0.00000 0.00000 -0.00000 -0.00000 1.90267 A17 1.86640 -0.00000 0.00000 0.00000 0.00000 1.86640 A18 1.93475 -0.00000 0.00000 -0.00000 -0.00000 1.93475 A19 1.91788 -0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89779 0.00000 0.00000 -0.00000 -0.00000 1.89779 A21 1.91674 0.00000 0.00000 0.00000 0.00000 1.91674 A22 1.93029 0.00000 0.00000 -0.00000 -0.00000 1.93029 A23 1.87349 -0.00000 0.00000 -0.00000 -0.00000 1.87349 A24 1.91044 -0.00000 0.00000 -0.00000 -0.00000 1.91044 A25 1.90219 0.00000 0.00000 -0.00000 -0.00000 1.90219 A26 1.93023 0.00000 0.00000 0.00000 0.00000 1.93024 A27 1.93973 0.00000 0.00000 -0.00000 -0.00000 1.93973 A28 1.91418 0.00000 0.00000 -0.00000 -0.00000 1.91418 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91405 -0.00000 0.00000 0.00000 0.00000 1.91406 A31 1.90935 0.00000 0.00000 0.00000 0.00000 1.90935 A32 1.89582 -0.00000 0.00000 0.00000 0.00000 1.89582 A33 1.92139 0.00000 0.00000 0.00000 0.00000 1.92139 A34 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A35 1.92829 -0.00000 0.00000 -0.00000 -0.00000 1.92829 A36 1.89764 -0.00000 0.00000 -0.00000 -0.00000 1.89764 A37 1.89452 -0.00000 0.00000 -0.00000 -0.00000 1.89452 A38 1.89240 -0.00000 0.00000 -0.00000 -0.00000 1.89240 A39 1.98203 0.00000 0.00000 0.00000 0.00000 1.98203 A40 2.15581 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2.09348 A59 2.09722 -0.00000 0.00000 0.00000 0.00000 2.09722 A60 2.08824 -0.00000 0.00000 -0.00000 -0.00000 2.08824 A61 2.09302 -0.00000 0.00000 -0.00000 -0.00000 2.09302 A62 2.10192 0.00000 0.00000 0.00000 0.00000 2.10192 A63 2.10717 -0.00000 0.00000 -0.00000 -0.00000 2.10717 A64 2.08254 -0.00000 0.00000 -0.00000 -0.00000 2.08254 A65 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A66 2.10013 -0.00000 0.00000 -0.00000 -0.00000 2.10013 A67 2.13671 0.00000 0.00000 0.00000 0.00000 2.13671 A68 2.04572 0.00000 0.00000 -0.00000 -0.00000 2.04572 A69 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A70 2.08747 -0.00000 0.00000 -0.00000 -0.00000 2.08747 A71 2.10189 0.00000 0.00000 0.00000 0.00000 2.10189 A72 2.07048 -0.00000 0.00000 0.00000 0.00000 2.07048 A73 2.07697 -0.00000 0.00000 -0.00000 -0.00000 2.07697 A74 2.13573 0.00000 0.00000 0.00000 0.00000 2.13573 A75 2.06327 -0.00000 0.00000 -0.00000 -0.00000 2.06327 A76 2.10042 0.00000 0.00000 0.00000 0.00000 2.10042 A77 2.11950 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-7.546275D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995439 7.984304 6.706315 2 9 0 -2.014304 10.796734 2.824210 3 9 0 2.463738 9.476360 0.054278 4 8 0 1.049216 8.394196 4.507368 5 7 0 1.083033 11.160038 5.095511 6 7 0 2.108694 10.875577 5.924545 7 7 0 2.700854 12.490054 4.453927 8 7 0 -0.529430 7.361496 6.476603 9 7 0 3.814983 4.264223 11.912592 10 6 0 3.051098 11.699996 5.501660 11 6 0 1.454061 12.115001 4.224474 12 6 0 -0.144469 10.404108 5.144607 13 6 0 -0.084089 9.167661 4.204842 14 6 0 -1.387652 8.322017 4.372604 15 6 0 -1.376623 7.099753 3.447387 16 6 0 -1.519682 7.874237 5.800090 17 6 0 -2.201413 7.296725 8.061961 18 6 0 -0.888167 7.035722 7.764634 19 6 0 3.016084 4.736447 11.211059 20 6 0 0.111763 6.450623 8.664182 21 6 0 -0.089853 6.417310 10.052425 22 6 0 0.857272 5.852854 10.892012 23 6 0 2.034526 5.316015 10.349379 24 6 0 2.251846 5.351020 8.964597 25 6 0 1.295142 5.914785 8.134201 26 6 0 0.062858 9.644520 2.768860 27 6 0 1.203650 9.323510 2.033388 28 6 0 1.350571 9.800494 0.738770 29 6 0 0.394179 10.599686 0.128428 30 6 0 -0.749344 10.926287 0.851620 31 6 0 -0.894016 10.448220 2.145030 32 1 0 4.024361 11.736142 5.972251 33 1 0 0.792777 12.501748 3.462264 34 1 0 0.850016 7.941964 5.352325 35 1 0 -2.242497 8.956741 4.125402 36 1 0 -2.739544 7.104420 8.979632 37 1 0 -0.985670 6.851881 10.484658 38 1 0 0.697494 5.832423 11.965097 39 1 0 3.163808 4.934621 8.549071 40 1 0 1.454551 5.937030 7.061514 41 1 0 1.972609 8.706132 2.481042 42 1 0 0.543388 10.955659 -0.885227 43 1 0 -1.529823 11.547838 0.425534 44 1 0 -0.974929 11.057088 4.874123 45 1 0 -0.276426 10.078951 6.177754 46 1 0 -0.498366 6.482902 3.651090 47 1 0 -2.273725 6.494756 3.601388 48 1 0 -1.346468 7.412746 2.400484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893172 0.000000 3 F 8.733753 5.428514 0.000000 4 O 4.621971 4.241504 4.796036 0.000000 5 N 5.414232 3.858016 5.491370 2.827885 0.000000 6 N 5.918007 5.159206 6.045155 3.047645 1.349147 7 N 7.604130 5.268398 5.338116 4.416652 2.190415 8 N 2.553793 5.229311 7.394455 2.726991 4.351595 9 N 9.344848 12.619548 13.023512 8.918717 10.074146 10 C 7.198484 5.800251 5.912996 3.990546 2.080815 11 C 6.558982 3.965869 5.037103 3.753441 1.344738 12 C 4.052458 3.005774 5.794386 2.422953 1.442429 13 C 4.016673 2.878498 4.879948 1.405044 2.474880 14 C 2.853987 2.985706 5.900309 2.441658 3.831611 15 C 3.744811 3.802980 5.648878 2.946835 5.025150 16 C 1.735287 4.200179 7.172780 2.922451 4.250534 17 C 1.714940 6.302310 9.520369 4.940260 5.874743 18 C 2.541740 6.310404 8.754518 4.026002 5.293377 19 C 8.184113 11.505265 12.134481 7.885885 9.077397 20 C 3.979965 7.583806 9.424294 4.683525 5.988102 21 C 4.700463 8.667754 10.762971 5.996100 6.959894 22 C 6.075074 9.888242 11.539801 6.874515 7.862354 23 C 6.759603 10.151821 11.112236 6.676461 7.915875 24 C 6.290311 9.249875 9.821258 5.529388 7.076768 25 C 4.973013 7.936111 8.907052 4.400214 6.065584 26 C 5.254813 2.375976 3.627872 2.357673 2.958184 27 C 6.423556 3.626433 2.351183 2.647272 3.572671 28 C 7.602496 4.082148 1.346378 4.033710 4.571775 29 C 7.848460 3.620339 2.355936 4.946551 5.045832 30 C 6.926591 2.346916 3.614131 4.796957 4.628483 31 C 5.593942 1.355652 4.073115 3.684536 3.622257 32 H 7.993293 6.874454 6.524152 4.708075 3.122816 33 H 6.729172 3.345726 4.853808 4.246173 2.133525 34 H 4.077083 4.769215 5.746980 0.978850 3.236703 35 H 2.858963 2.265115 6.244414 3.361210 4.105457 36 H 2.451050 7.214456 10.600103 6.001614 6.793124 37 H 4.426898 8.677697 11.295093 6.499807 7.202961 38 H 6.776660 10.749607 12.580361 7.893295 8.701915 39 H 7.115661 9.692845 9.658105 5.724991 7.417042 40 H 4.911203 7.321505 7.914965 3.567300 5.593122 41 H 6.561667 4.514848 2.592999 2.248545 3.694381 42 H 8.887281 4.508544 2.599758 5.991413 6.008511 43 H 7.368515 2.559789 4.514131 5.766997 5.365266 44 H 4.108697 2.313055 6.128135 3.364916 2.072395 45 H 3.472745 3.844697 6.735619 2.717704 2.046492 46 H 4.221846 4.646606 5.538223 2.604087 5.144198 47 H 3.518551 4.379307 6.626878 3.933269 5.938441 48 H 4.646070 3.475187 4.927561 3.337889 5.216113 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428684 6.389684 0.000000 9 N 9.081748 11.159627 7.616890 0.000000 10 C 1.321598 1.358164 5.709053 9.847552 0.000000 11 C 2.203397 1.322046 5.621578 11.239032 2.086615 12 C 2.430501 3.595007 3.343635 9.958970 3.466766 13 C 3.268433 4.342378 2.936233 9.932567 4.233658 14 C 4.599307 5.839094 2.466973 10.019208 5.691046 15 C 5.704437 6.833322 3.156326 10.327280 6.707234 16 C 4.710482 6.397721 1.304290 8.879952 5.968041 17 C 5.996145 8.001300 2.305012 7.760184 7.316612 18 C 5.206880 7.320628 1.376171 6.856120 6.511092 19 C 8.152270 10.289637 6.471215 1.163350 9.004969 20 C 5.574367 7.804125 2.454857 5.389467 6.796848 21 C 6.461358 8.718340 3.724409 4.831537 7.647339 22 C 7.174228 9.428688 4.867729 3.509044 8.249717 23 C 7.105870 9.309521 5.075062 2.592283 8.080161 24 C 6.307388 8.456569 4.238823 3.509303 7.276003 25 C 5.491257 7.665155 2.858263 4.832204 6.594112 26 C 3.957183 4.230311 4.394356 11.253173 4.541228 27 C 4.285921 4.257655 5.157056 11.402374 4.592348 28 C 5.350030 4.781149 6.511977 12.711331 5.402316 29 C 6.050674 5.253968 7.185976 13.809653 6.094385 30 C 5.822845 5.227413 6.663072 13.695302 6.055152 31 C 4.845992 4.735312 5.331352 12.482859 5.328962 32 H 2.100625 2.150666 6.334739 9.547831 1.081667 33 H 3.230928 2.150416 6.103824 12.181897 3.146738 34 H 3.243114 4.991777 1.871849 8.084177 4.357736 35 H 5.084459 6.085142 3.317764 10.924886 6.118961 36 H 6.860073 8.892974 3.349006 7.722099 8.169892 37 H 6.823478 9.041524 4.066001 5.637485 8.039277 38 H 7.994570 10.234997 5.828119 3.490093 9.041232 39 H 6.579997 8.606340 4.881071 3.490951 7.420896 40 H 5.109780 7.162047 2.511455 5.648263 6.180120 41 H 4.072189 4.329051 4.902321 10.586739 4.387539 42 H 6.987817 5.959495 8.262293 14.807526 6.901810 43 H 6.627960 5.917291 7.425744 14.614051 6.839228 44 H 3.262678 3.967535 4.052630 10.891571 4.125049 45 H 2.527355 4.201094 2.745521 9.134498 3.762619 46 H 5.591150 6.853133 2.959124 9.580185 6.575818 47 H 6.617723 7.836891 3.472847 10.541526 7.685005 48 H 6.028959 6.810029 4.157514 11.270935 6.880144 11 12 13 14 15 11 C 0.000000 12 C 2.515770 0.000000 13 C 3.324621 1.554222 0.000000 14 C 4.741730 2.544915 1.562861 0.000000 15 C 5.811141 3.913761 2.553552 1.532996 0.000000 16 C 5.413852 2.953153 2.505731 1.501884 2.481028 17 C 7.162722 4.732632 4.781300 3.914689 4.691841 18 C 6.619505 4.331704 4.226563 3.661955 4.345263 19 C 10.280824 8.883317 8.850639 8.888964 9.227984 20 C 7.321062 5.299350 5.225550 4.916097 5.463663 21 C 8.295322 6.323308 6.462097 6.129646 6.763729 22 C 9.166609 7.399329 7.522789 7.323875 7.871943 23 C 9.169384 7.597786 7.555067 7.514598 7.902857 24 C 8.297992 6.772617 6.532887 6.569564 6.831066 25 C 7.331705 5.582488 5.284254 5.209776 5.523468 26 C 3.187089 2.502825 1.520208 2.534756 3.001391 27 C 3.557525 3.558764 2.529382 3.631771 3.688129 28 C 4.185425 4.691577 3.804258 4.784194 4.697680 29 C 4.494121 5.048806 4.347020 5.135730 5.138167 30 C 4.200498 4.366725 3.844402 4.425719 4.666246 31 C 3.551860 3.092124 2.557076 3.118734 3.625090 32 H 3.131246 4.454038 5.157538 6.595832 7.552594 33 H 1.080664 2.847596 3.526535 4.801368 5.821346 34 H 4.364763 2.663513 1.921355 2.472135 3.048940 35 H 4.863020 2.745063 2.170144 1.093044 2.158205 36 H 8.081075 5.685927 5.840122 4.953268 5.697658 37 H 8.534789 6.468545 6.753649 6.299214 7.052479 38 H 9.998021 8.253986 8.482702 8.257836 8.857735 39 H 8.554719 7.242262 6.880391 7.045077 7.164529 40 H 6.798245 5.117244 4.578752 4.582196 4.735968 41 H 3.863786 3.802594 2.722958 3.875165 3.838180 42 H 5.318124 6.093952 5.431341 6.189489 6.109501 43 H 4.863865 5.049452 4.694523 5.099558 5.379640 44 H 2.727859 1.090508 2.193505 2.811134 4.225806 45 H 3.309892 1.091115 2.181703 2.753218 4.188193 46 H 5.988429 4.210902 2.772399 2.166508 1.092399 47 H 6.772871 4.711506 3.507575 2.172276 1.092945 48 H 5.768978 4.233587 2.815854 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726415 6.610153 5.692775 0.000000 20 C 3.590448 2.535614 1.466761 4.226117 0.000000 21 C 4.716927 3.032162 2.500745 3.716797 1.403202 22 C 5.971899 4.410160 3.771767 2.451250 2.424116 23 C 6.314501 5.205639 4.263852 1.428933 2.797185 24 C 5.532192 4.942877 3.760028 2.451194 2.424733 25 C 4.148585 3.760435 2.481918 3.717147 1.402993 26 C 3.850544 6.217394 5.715597 10.202032 6.705088 27 C 4.868775 7.214292 6.515893 10.419007 7.308429 28 C 6.129092 8.515549 7.875194 11.751057 8.693011 29 C 6.577133 8.977059 8.523960 12.809241 9.494924 30 C 5.864792 8.201905 7.933822 12.641620 9.044844 31 C 4.514012 6.830175 6.574583 11.406407 7.713088 32 H 6.758725 7.926889 7.031324 8.800992 7.105746 33 H 5.676861 7.564037 7.156354 11.193160 8.008736 34 H 2.412581 4.131547 3.108342 7.020823 3.706415 35 H 2.121051 4.272452 4.332268 9.781110 5.694181 36 H 3.491443 1.081058 2.215521 6.611643 2.942263 37 H 4.824475 2.746885 2.727972 4.584403 2.163214 38 H 6.862374 5.077628 4.648240 2.673125 3.409001 39 H 6.175217 5.882381 4.631248 2.673439 3.409764 40 H 3.766965 4.026877 2.681386 4.593311 2.152999 41 H 4.889194 7.110242 6.236237 9.646784 6.839685 42 H 7.644925 10.048577 9.603924 13.824361 10.567539 43 H 6.510091 8.765729 8.639057 13.542077 9.826074 44 H 3.359272 5.080050 4.953178 9.799768 6.063412 45 H 2.559117 3.872544 3.486210 8.044696 4.415629 46 H 2.756283 4.797756 4.168789 8.517899 5.050188 47 H 2.702932 4.532670 4.420977 9.432965 5.596820 48 H 3.435156 5.726841 5.396878 10.189243 6.502771 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411227 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967969 8.999635 8.949173 7.849393 6.649536 27 C 8.626940 9.520539 9.268553 8.057360 6.989112 28 C 10.013238 10.904840 10.627424 9.395443 8.354293 29 C 10.780179 11.772919 11.622209 10.444008 9.319465 30 C 10.267454 11.363557 11.376841 10.291314 9.073647 31 C 8.911892 10.034645 10.110748 9.076585 7.823977 32 H 7.865402 8.297444 8.021017 7.270882 6.783130 33 H 9.012749 9.970613 10.030406 9.139883 8.091195 34 H 5.029797 5.920521 5.767947 4.661183 3.470796 35 H 6.797955 8.064100 8.383657 7.524504 6.151330 36 H 2.940046 4.261538 5.278859 5.290426 4.290534 37 H 1.085433 2.135516 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144950 1.084695 41 H 8.174246 8.951513 8.567815 7.305562 6.341039 42 H 11.858745 12.839023 12.658809 11.460796 10.359808 43 H 11.003311 12.152293 12.248383 11.207906 9.956669 44 H 7.008974 8.164313 8.484996 7.726789 6.498046 45 H 5.334370 6.431905 6.740067 6.042514 4.861871 46 H 6.414692 7.393624 7.255635 6.089185 4.861863 47 H 6.811107 7.960426 8.092332 7.110059 5.798239 48 H 7.818067 8.910431 8.888888 7.764416 6.488259 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507277 5.412194 6.187504 6.972806 7.047339 33 H 3.029412 3.508803 3.876251 3.858909 3.416969 34 H 3.192587 3.612350 4.998958 5.878807 5.632094 35 H 2.761867 4.048082 5.009125 5.062324 4.101983 36 H 7.271812 8.289960 9.586953 10.019027 9.199573 37 H 8.272351 9.073369 10.446754 11.099618 10.461933 38 H 9.975250 10.539579 11.924870 12.764228 12.310571 39 H 8.075263 8.096832 9.378984 10.520030 10.510165 40 H 5.840307 6.067393 7.410416 8.422140 8.265146 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383488 2.165420 1.084906 44 H 2.739431 3.977596 4.907965 4.960372 4.030946 45 H 3.453173 4.465096 5.683943 6.108618 5.413810 46 H 3.330035 3.685495 4.786084 5.491238 5.257727 47 H 4.009207 4.748959 5.679614 6.002467 5.433547 48 H 2.665092 3.207628 3.966945 4.283535 3.885937 31 32 33 34 35 31 C 0.000000 32 H 6.363710 0.000000 33 H 2.966033 4.162851 0.000000 34 H 4.428285 4.985635 4.936318 0.000000 35 H 2.822195 7.099960 4.713779 3.478326 0.000000 36 H 7.829352 8.731987 8.488215 5.171438 5.219358 37 H 9.082480 8.325757 9.186832 5.558674 6.815438 38 H 10.966868 9.046333 10.806810 6.942778 8.936763 39 H 9.374297 7.324017 9.421189 4.961545 8.060672 40 H 7.073785 6.435846 7.515855 2.703064 5.604247 41 H 3.371248 5.057587 4.094081 3.176230 4.531428 42 H 3.392062 7.729899 4.620959 6.934222 6.071510 43 H 2.137773 7.851782 3.940322 6.552803 4.572822 44 H 2.797358 5.163323 2.684245 3.641853 2.564911 45 H 4.096418 4.613597 3.793023 2.552825 3.055641 46 H 4.260106 7.310225 6.158670 2.615569 3.063796 47 H 4.433335 8.529889 6.745869 3.862377 2.517328 48 H 3.079622 7.764990 5.621537 3.717255 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324856 0.000000 38 H 4.726966 2.462526 0.000000 39 H 6.304203 4.963924 4.307898 0.000000 40 H 4.757353 4.302272 4.962781 2.477742 0.000000 41 H 8.185446 8.731983 9.991567 7.243219 5.377456 42 H 11.087160 12.184141 13.834815 11.494584 9.442858 43 H 9.714935 11.114588 13.068604 11.478530 9.188247 44 H 5.965958 7.011560 8.965268 8.253422 6.074706 45 H 4.771300 5.428299 7.243953 6.627403 4.575240 46 H 5.813994 6.860850 8.424720 6.308638 3.967727 47 H 5.432696 7.011849 8.900475 7.515341 5.116989 48 H 6.732081 8.111634 9.907422 8.018030 5.634594 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465625 5.956986 4.509843 0.000000 45 H 4.539655 7.164246 6.067674 1.773165 0.000000 46 H 3.523845 6.455152 6.092757 4.758792 4.400552 47 H 4.916981 6.925713 6.014406 4.911374 4.844928 48 H 3.563089 5.188418 4.586178 4.420198 4.745672 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327058 0.0737500 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8659955212 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8115890520 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.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 4.22D-15 for 2788. 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 4.22D-15 for 2788. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2252 853. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000230 -0.000003028 -0.000001849 2 9 -0.000000486 -0.000001607 -0.000000905 3 9 0.000002130 0.000002616 0.000001285 4 8 0.000000660 0.000000714 0.000000433 5 7 -0.000002175 0.000000613 0.000000962 6 7 -0.000002274 0.000001467 0.000001210 7 7 -0.000002662 0.000002209 0.000002003 8 7 0.000000410 -0.000000894 -0.000000743 9 7 0.000000111 0.000001981 0.000001217 10 6 -0.000002719 0.000002354 0.000001879 11 6 -0.000002344 0.000001001 0.000001109 12 6 -0.000001395 -0.000000313 0.000000019 13 6 0.000000070 -0.000000151 -0.000000133 14 6 0.000000768 -0.000001260 -0.000000988 15 6 0.000002287 -0.000001141 -0.000001151 16 6 0.000000460 -0.000001629 -0.000001057 17 6 -0.000000404 -0.000002555 -0.000001532 18 6 0.000000015 -0.000001341 -0.000000885 19 6 0.000000101 0.000001412 0.000000879 20 6 0.000000023 -0.000000688 -0.000000462 21 6 -0.000000703 -0.000001067 -0.000000503 22 6 -0.000000696 -0.000000388 -0.000000122 23 6 0.000000132 0.000000670 0.000000428 24 6 0.000000811 0.000001103 0.000000586 25 6 0.000000773 0.000000423 0.000000101 26 6 0.000000475 0.000000184 0.000000019 27 6 0.000001170 0.000001247 0.000000611 28 6 0.000001460 0.000001600 0.000000725 29 6 0.000001117 0.000000859 0.000000340 30 6 0.000000442 -0.000000226 -0.000000193 31 6 0.000000168 -0.000000526 -0.000000379 32 1 -0.000003027 0.000003054 0.000002473 33 1 -0.000002335 0.000000722 0.000000793 34 1 0.000000578 0.000000452 0.000000178 35 1 0.000000347 -0.000001980 -0.000001333 36 1 -0.000000714 -0.000003142 -0.000001886 37 1 -0.000001294 -0.000001900 -0.000000963 38 1 -0.000001239 -0.000000687 -0.000000210 39 1 0.000001380 0.000001944 0.000000979 40 1 0.000001339 0.000000719 0.000000210 41 1 0.000001460 0.000001841 0.000000910 42 1 0.000001367 0.000001140 0.000000479 43 1 0.000000158 -0.000000819 -0.000000546 44 1 -0.000001851 -0.000001017 -0.000000322 45 1 -0.000001708 -0.000000646 -0.000000119 46 1 0.000002715 -0.000000431 -0.000000757 47 1 0.000002732 -0.000001923 -0.000001713 48 1 0.000002598 -0.000000964 -0.000001081 ------------------------------------------------------------------- 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 0.000000137 RMS 0.000000030 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= 3.87D-11 DEPred=-7.55D-12 R=-5.12D+00 Trust test=-5.12D+00 RLast= 5.81D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00223 0.00284 0.00318 0.00437 0.00723 Eigenvalues --- 0.00865 0.00959 0.01468 0.01565 0.01652 Eigenvalues --- 0.01808 0.01895 0.02044 0.02064 0.02125 Eigenvalues --- 0.02137 0.02152 0.02169 0.02179 0.02189 Eigenvalues --- 0.02196 0.02204 0.02216 0.02224 0.02228 Eigenvalues --- 0.02234 0.02241 0.02246 0.02287 0.02406 Eigenvalues --- 0.02482 0.02526 0.02677 0.03241 0.04669 Eigenvalues --- 0.04756 0.04888 0.05227 0.05472 0.05553 Eigenvalues --- 0.05636 0.05965 0.06062 0.06743 0.07202 Eigenvalues --- 0.07305 0.08461 0.08493 0.09352 0.12648 Eigenvalues --- 0.15141 0.15692 0.15763 0.15929 0.15987 Eigenvalues --- 0.15998 0.16001 0.16003 0.16006 0.16013 Eigenvalues --- 0.16017 0.16091 0.16214 0.16900 0.18479 Eigenvalues --- 0.19228 0.20563 0.21188 0.22018 0.22115 Eigenvalues --- 0.22542 0.22945 0.23397 0.23608 0.23973 Eigenvalues --- 0.24261 0.24734 0.24980 0.24983 0.25043 Eigenvalues --- 0.25244 0.25326 0.25829 0.25928 0.26983 Eigenvalues --- 0.27330 0.28526 0.29597 0.30149 0.30518 Eigenvalues --- 0.31735 0.33462 0.34399 0.34468 0.34563 Eigenvalues --- 0.34602 0.34751 0.34886 0.34959 0.35295 Eigenvalues --- 0.35361 0.35390 0.35423 0.35441 0.35458 Eigenvalues --- 0.35655 0.35911 0.35968 0.36533 0.37173 Eigenvalues --- 0.40746 0.41326 0.42040 0.42304 0.42503 Eigenvalues --- 0.42947 0.43798 0.45371 0.46212 0.46427 Eigenvalues --- 0.46713 0.46969 0.47179 0.47336 0.47766 Eigenvalues --- 0.48055 0.48373 0.49585 0.51253 0.52386 Eigenvalues --- 0.52663 0.54150 0.54611 0.56063 0.59424 Eigenvalues --- 0.64193 0.67410 1.26001 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-1.53190397D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23164854D-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 3.27922 0.00000 0.00000 0.00000 0.00000 3.27922 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56181 -0.00000 0.00000 0.00000 0.00000 2.56181 R4 2.54429 0.00000 0.00000 -0.00000 -0.00000 2.54429 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.84976 -0.00000 0.00000 -0.00000 -0.00000 1.84976 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54119 0.00000 0.00000 0.00000 0.00000 2.54119 R9 2.72580 -0.00000 0.00000 -0.00000 -0.00000 2.72580 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49830 0.00000 0.00000 0.00000 0.00000 2.49830 R13 2.46475 -0.00000 0.00000 -0.00000 -0.00000 2.46475 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19841 -0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 -0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06076 0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 -0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 -0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70029 -0.00000 0.00000 -0.00000 -0.00000 2.70029 R33 2.65167 0.00000 0.00000 0.00000 0.00000 2.65167 R34 2.65127 0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65140 0.00000 0.00000 0.00000 0.00000 2.65140 R38 2.05055 0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64971 -0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 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 1.56443 0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85047 0.00000 0.00000 -0.00000 -0.00000 1.85047 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11243 0.00000 0.00000 -0.00000 -0.00000 2.11243 A5 2.25108 0.00000 0.00000 0.00000 0.00000 2.25108 A6 1.78642 0.00000 0.00000 0.00000 0.00000 1.78642 A7 1.78448 -0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96125 -0.00000 0.00000 0.00000 0.00000 1.96125 A9 2.01067 0.00000 0.00000 -0.00000 -0.00000 2.01067 A10 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A11 2.15103 -0.00000 0.00000 0.00000 0.00000 2.15103 A12 1.92756 0.00000 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 1.94258 -0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90267 0.00000 0.00000 0.00000 0.00000 1.90267 A17 1.86640 0.00000 0.00000 -0.00000 -0.00000 1.86640 A18 1.93475 0.00000 0.00000 0.00000 0.00000 1.93475 A19 1.91788 0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89779 -0.00000 0.00000 0.00000 0.00000 1.89779 A21 1.91674 -0.00000 0.00000 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2.09348 A59 2.09722 -0.00000 0.00000 -0.00000 -0.00000 2.09722 A60 2.08824 0.00000 0.00000 0.00000 0.00000 2.08824 A61 2.09302 0.00000 0.00000 0.00000 0.00000 2.09302 A62 2.10192 -0.00000 0.00000 -0.00000 -0.00000 2.10192 A63 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A64 2.08254 0.00000 0.00000 0.00000 0.00000 2.08254 A65 2.09345 -0.00000 0.00000 -0.00000 -0.00000 2.09345 A66 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A67 2.13671 -0.00000 0.00000 -0.00000 -0.00000 2.13671 A68 2.04572 0.00000 0.00000 0.00000 0.00000 2.04572 A69 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A70 2.08747 0.00000 0.00000 0.00000 0.00000 2.08747 A71 2.10189 0.00000 0.00000 -0.00000 -0.00000 2.10189 A72 2.07048 -0.00000 0.00000 -0.00000 -0.00000 2.07048 A73 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A74 2.13573 -0.00000 0.00000 -0.00000 -0.00000 2.13573 A75 2.06327 -0.00000 0.00000 0.00000 0.00000 2.06327 A76 2.10042 0.00000 0.00000 -0.00000 -0.00000 2.10042 A77 2.11950 0.00000 0.00000 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-0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13079 0.00000 0.00000 0.00000 0.00000 3.13079 D122 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-5.959711D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995443 7.984298 6.706313 2 9 0 -2.014303 10.796742 2.824213 3 9 0 2.463724 9.476347 0.054268 4 8 0 1.049214 8.394199 4.507366 5 7 0 1.083040 11.160033 5.095513 6 7 0 2.108691 10.875573 5.924561 7 7 0 2.700877 12.490032 4.453934 8 7 0 -0.529431 7.361502 6.476604 9 7 0 3.814989 4.264237 11.912594 10 6 0 3.051105 11.699981 5.501678 11 6 0 1.454085 12.114985 4.224471 12 6 0 -0.144468 10.404112 5.144605 13 6 0 -0.084091 9.167664 4.204840 14 6 0 -1.387654 8.322022 4.372604 15 6 0 -1.376629 7.099758 3.447387 16 6 0 -1.519682 7.874241 5.800090 17 6 0 -2.201416 7.296718 8.061958 18 6 0 -0.888168 7.035722 7.764634 19 6 0 3.016089 4.736459 11.211060 20 6 0 0.111763 6.450626 8.664182 21 6 0 -0.089865 6.417287 10.052422 22 6 0 0.857261 5.852833 10.892010 23 6 0 2.034530 5.316024 10.349379 24 6 0 2.251862 5.351054 8.964600 25 6 0 1.295157 5.914816 8.134204 26 6 0 0.062855 9.644522 2.768858 27 6 0 1.203643 9.323506 2.033383 28 6 0 1.350561 9.800487 0.738763 29 6 0 0.394169 10.599681 0.128423 30 6 0 -0.749350 10.926288 0.851618 31 6 0 -0.894019 10.448224 2.145030 32 1 0 4.024363 11.736124 5.972279 33 1 0 0.792812 12.501728 3.462249 34 1 0 0.850015 7.941969 5.352325 35 1 0 -2.242499 8.956748 4.125404 36 1 0 -2.739549 7.104409 8.979627 37 1 0 -0.985694 6.851835 10.484654 38 1 0 0.697472 5.832383 11.965092 39 1 0 3.163835 4.934678 8.549076 40 1 0 1.454576 5.937080 7.061519 41 1 0 1.972601 8.706125 2.481035 42 1 0 0.543376 10.955652 -0.885233 43 1 0 -1.529828 11.547841 0.425535 44 1 0 -0.974923 11.057096 4.874118 45 1 0 -0.276429 10.078955 6.177751 46 1 0 -0.498372 6.482906 3.651088 47 1 0 -2.273731 6.494762 3.601390 48 1 0 -1.346476 7.412752 2.400484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893177 0.000000 3 F 8.733752 5.428514 0.000000 4 O 4.621973 4.241504 4.796037 0.000000 5 N 5.414239 3.858020 5.491379 2.827879 0.000000 6 N 5.918005 5.159210 6.045182 3.047647 1.349147 7 N 7.604137 5.268410 5.338127 4.416638 2.190415 8 N 2.553793 5.229310 7.394454 2.726991 4.351588 9 N 9.344848 12.619546 13.023514 8.918716 10.074132 10 C 7.198484 5.800260 5.913023 3.990541 2.080816 11 C 6.558994 3.965879 5.037100 3.753425 1.344738 12 C 4.052467 3.005771 5.794389 2.422953 1.442429 13 C 4.016677 2.878497 4.879949 1.405045 2.474879 14 C 2.853986 2.985706 5.900306 2.441658 3.831610 15 C 3.744806 3.802981 5.648871 2.946836 5.025149 16 C 1.735287 4.200179 7.172778 2.922451 4.250532 17 C 1.714940 6.302313 9.520369 4.940262 5.874747 18 C 2.541740 6.310405 8.754518 4.026003 5.293374 19 C 8.184114 11.505263 12.134482 7.885884 9.077384 20 C 3.979966 7.583806 9.424295 4.683525 5.988096 21 C 4.700463 8.667762 10.762981 5.996110 6.959906 22 C 6.075074 9.888248 11.539811 6.874522 7.862361 23 C 6.759604 10.151820 11.112237 6.676460 7.915863 24 C 6.290313 9.249866 9.821250 5.529378 7.076737 25 C 4.973014 7.936103 8.907043 4.400202 6.065553 26 C 5.254815 2.375976 3.627872 2.357673 2.958189 27 C 6.423556 3.626432 2.351183 2.647273 3.572677 28 C 7.602496 4.082148 1.346378 4.033711 4.571784 29 C 7.848461 3.620339 2.355936 4.946552 5.045842 30 C 6.926593 2.346917 3.614131 4.796957 4.628491 31 C 5.593945 1.355652 4.073115 3.684536 3.622263 32 H 7.993289 6.874464 6.524189 4.708073 3.122816 33 H 6.729190 3.345738 4.853784 4.246152 2.133525 34 H 4.077085 4.769213 5.746981 0.978850 3.236694 35 H 2.858964 2.265116 6.244411 3.361210 4.105459 36 H 2.451049 7.214459 10.600103 6.001616 6.793130 37 H 4.426897 8.677712 11.295110 6.499823 7.202990 38 H 6.776660 10.749617 12.580376 7.893308 8.701933 39 H 7.115663 9.692830 9.658089 5.724974 7.416997 40 H 4.911205 7.321489 7.914946 3.567275 5.593073 41 H 6.561667 4.514848 2.592999 2.248546 3.694385 42 H 8.887281 4.508544 2.599758 5.991414 6.008522 43 H 7.368517 2.559790 4.514131 5.766998 5.365275 44 H 4.108713 2.313052 6.128134 3.364916 2.072395 45 H 3.472751 3.844690 6.735624 2.717705 2.046491 46 H 4.221841 4.646606 5.538214 2.604088 5.144195 47 H 3.518542 4.379308 6.626870 3.933270 5.938440 48 H 4.646065 3.475188 4.927554 3.337892 5.216114 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428672 6.389672 0.000000 9 N 9.081726 11.159595 7.616890 0.000000 10 C 1.321598 1.358164 5.709038 9.847519 0.000000 11 C 2.203397 1.322046 5.621569 11.239010 2.086615 12 C 2.430500 3.595007 3.343635 9.958967 3.466766 13 C 3.268437 4.342375 2.936232 9.932567 4.233659 14 C 4.599306 5.839093 2.466974 10.019209 5.691045 15 C 5.704439 6.833318 3.156328 10.327284 6.707234 16 C 4.710476 6.397717 1.304289 8.879952 5.968034 17 C 5.996140 8.001302 2.305012 7.760185 7.316607 18 C 5.206869 7.320620 1.376171 6.856121 6.511079 19 C 8.152249 10.289607 6.471216 1.163350 9.004937 20 C 5.574352 7.804110 2.454857 5.389468 6.796829 21 C 6.461363 8.718346 3.724411 4.831537 7.647341 22 C 7.174228 9.428687 4.867731 3.509043 8.249712 23 C 7.105850 9.309494 5.075063 2.592283 8.080132 24 C 6.307348 8.456519 4.238822 3.509303 7.275952 25 C 5.491218 7.665109 2.858261 4.832204 6.594064 26 C 3.957195 4.230316 4.394356 11.253172 4.541240 27 C 4.285941 4.257659 5.157055 11.402374 4.592366 28 C 5.350053 4.781161 6.511977 12.711332 5.402341 29 C 6.050695 5.253986 7.185975 13.809654 6.094410 30 C 5.822861 5.227431 6.663072 13.695302 6.055173 31 C 4.846003 4.735324 5.331352 12.482858 5.328976 32 H 2.100625 2.150666 6.334722 9.547789 1.081667 33 H 3.230928 2.150416 6.103818 12.181878 3.146738 34 H 3.243108 4.991761 1.871848 8.084177 4.357724 35 H 5.084458 6.085146 3.317763 10.924887 6.118963 36 H 6.860068 8.892979 3.349007 7.722101 8.169889 37 H 6.823499 9.041552 4.066006 5.637484 8.039298 38 H 7.994581 10.235010 5.828122 3.490093 9.041240 39 H 6.579942 8.606270 4.881068 3.490952 7.420826 40 H 5.109722 7.161980 2.511451 5.648263 6.180052 41 H 4.072210 4.329049 4.902320 10.586740 4.387554 42 H 6.987841 5.959516 8.262292 14.807527 6.901838 43 H 6.627975 5.917312 7.425743 14.614051 6.839249 44 H 3.262676 3.967539 4.052634 10.891571 4.125049 45 H 2.527351 4.201094 2.745519 9.134498 3.762616 46 H 5.591152 6.853124 2.959127 9.580191 6.575814 47 H 6.617722 7.836888 3.472848 10.541530 7.685003 48 H 6.028965 6.810029 4.157516 11.270940 6.880149 11 12 13 14 15 11 C 0.000000 12 C 2.515771 0.000000 13 C 3.324615 1.554222 0.000000 14 C 4.741728 2.544915 1.562860 0.000000 15 C 5.811135 3.913761 2.553552 1.532997 0.000000 16 C 5.413850 2.953155 2.505731 1.501884 2.481028 17 C 7.162729 4.732640 4.781304 3.914689 4.691837 18 C 6.619502 4.331708 4.226564 3.661955 4.345263 19 C 10.280804 8.883315 8.850639 8.888965 9.227988 20 C 7.321054 5.299352 5.225551 4.916097 5.463665 21 C 8.295334 6.323324 6.462107 6.129650 6.763728 22 C 9.166614 7.399342 7.522797 7.323878 7.871943 23 C 9.169367 7.597786 7.555067 7.514600 7.902861 24 C 8.297953 6.772603 6.532878 6.569562 6.831072 25 C 7.331668 5.582472 5.284245 5.209774 5.523475 26 C 3.187086 2.502826 1.520208 2.534755 3.001389 27 C 3.557519 3.558766 2.529382 3.631769 3.688125 28 C 4.185424 4.691580 3.804259 4.784191 4.697675 29 C 4.494126 5.048808 4.347020 5.135728 5.138162 30 C 4.200507 4.366725 3.844402 4.425717 4.666243 31 C 3.551866 3.092123 2.557076 3.118733 3.625089 32 H 3.131246 4.454038 5.157540 6.595831 7.552595 33 H 1.080664 2.847597 3.526526 4.801366 5.821338 34 H 4.364747 2.663511 1.921354 2.472136 3.048942 35 H 4.863024 2.745063 2.170143 1.093044 2.158205 36 H 8.081085 5.685937 5.840126 4.953267 5.697653 37 H 8.534820 6.468575 6.753666 6.299220 7.052476 38 H 9.998038 8.254006 8.482715 8.257840 8.857733 39 H 8.554663 7.242237 6.880376 7.045074 7.164538 40 H 6.798188 5.117214 4.578732 4.582192 4.735978 41 H 3.863774 3.802597 2.722959 3.875162 3.838175 42 H 5.318131 6.093954 5.431341 6.189486 6.109496 43 H 4.863877 5.049452 4.694523 5.099557 5.379638 44 H 2.727865 1.090508 2.193506 2.811137 4.225808 45 H 3.309894 1.091115 2.181702 2.753214 4.188191 46 H 5.988419 4.210902 2.772399 2.166508 1.092399 47 H 6.772868 4.711506 3.507575 2.172276 1.092945 48 H 5.768974 4.233587 2.815854 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726415 6.610154 5.692775 0.000000 20 C 3.590448 2.535615 1.466761 4.226117 0.000000 21 C 4.716929 3.032160 2.500745 3.716796 1.403202 22 C 5.971900 4.410159 3.771767 2.451249 2.424116 23 C 6.314502 5.205640 4.263852 1.428932 2.797185 24 C 5.532191 4.942879 3.760028 2.451194 2.424734 25 C 4.148584 3.760438 2.481919 3.717147 1.402993 26 C 3.850544 6.217396 5.715598 10.202032 6.705089 27 C 4.868773 7.214293 6.515893 10.419008 7.308430 28 C 6.129091 8.515550 7.875195 11.751059 8.693012 29 C 6.577131 8.977060 8.523961 12.809242 9.494924 30 C 5.864791 8.201907 7.933823 12.641619 9.044845 31 C 4.514013 6.830177 6.574584 11.406406 7.713088 32 H 6.758715 7.926879 7.031307 8.800952 7.105721 33 H 5.676862 7.564050 7.156356 11.193143 8.008731 34 H 2.412581 4.131548 3.108343 7.020823 3.706416 35 H 2.121051 4.272452 4.332268 9.781110 5.694181 36 H 3.491442 1.081058 2.215522 6.611645 2.942264 37 H 4.824479 2.746881 2.727973 4.584403 2.163215 38 H 6.862376 5.077626 4.648240 2.673125 3.409001 39 H 6.175216 5.882384 4.631249 2.673440 3.409764 40 H 3.766963 4.026881 2.681387 4.593311 2.152999 41 H 4.889192 7.110243 6.236238 9.646785 6.839686 42 H 7.644923 10.048578 9.603925 13.824362 10.567539 43 H 6.510091 8.765731 8.639058 13.542077 9.826074 44 H 3.359279 5.080064 4.953187 9.799768 6.063418 45 H 2.559115 3.872551 3.486214 8.044696 4.415632 46 H 2.756283 4.797752 4.168789 8.517905 5.050190 47 H 2.702930 4.532662 4.420975 9.432969 5.596819 48 H 3.435155 5.726838 5.396878 10.189248 6.502773 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967979 8.999643 8.949173 7.849384 6.649527 27 C 8.626950 9.520547 9.268554 8.057351 6.989103 28 C 10.013248 10.904849 10.627425 9.395435 8.354284 29 C 10.780189 11.772927 11.622210 10.443999 9.319456 30 C 10.267463 11.363564 11.376841 10.291306 9.073638 31 C 8.911901 10.034653 10.110748 9.076576 7.823968 32 H 7.865397 8.297433 8.020980 7.270822 6.783076 33 H 9.012765 9.970622 10.030392 9.139848 8.091163 34 H 5.029806 5.920528 5.767947 4.661174 3.470785 35 H 6.797959 8.064103 8.383658 7.524502 6.151328 36 H 2.940043 4.261536 5.278861 5.290431 4.290539 37 H 1.085433 2.135515 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144949 1.084694 41 H 8.174256 8.951523 8.567816 7.305553 6.341030 42 H 11.858755 12.839032 12.658810 11.460788 10.359799 43 H 11.003320 12.152300 12.248383 11.207898 9.956660 44 H 7.008994 8.164329 8.484999 7.726778 6.498035 45 H 5.334388 6.431920 6.740068 6.042501 4.861856 46 H 6.414692 7.393624 7.255640 6.089194 4.861872 47 H 6.811100 7.960422 8.092335 7.110068 5.798249 48 H 7.818067 8.910432 8.888892 7.764422 6.488264 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507291 5.412217 6.187536 6.972838 7.047364 33 H 3.029399 3.508780 3.876231 3.858898 3.416968 34 H 3.192587 3.612350 4.998959 5.878808 5.632094 35 H 2.761867 4.048081 5.009123 5.062322 4.101982 36 H 7.271815 8.289962 9.586954 10.019028 9.199574 37 H 8.272368 9.073386 10.446771 11.099635 10.461950 38 H 9.975263 10.539592 11.924884 12.764241 12.310583 39 H 8.075248 8.096815 9.378968 10.520014 10.510150 40 H 5.840287 6.067372 7.410397 8.422122 8.265129 41 H 2.147221 1.082981 2.149436 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383488 2.165420 1.084906 44 H 2.739429 3.977595 4.907964 4.960369 4.030943 45 H 3.453173 4.465099 5.683946 6.108619 5.413808 46 H 3.330033 3.685489 4.786077 5.491232 5.257724 47 H 4.009205 4.748954 5.679608 6.002462 5.433544 48 H 2.665091 3.207624 3.966939 4.283530 3.885934 31 32 33 34 35 31 C 0.000000 32 H 6.363726 0.000000 33 H 2.966032 4.162851 0.000000 34 H 4.428285 4.985624 4.936301 0.000000 35 H 2.822195 7.099961 4.713785 3.478326 0.000000 36 H 7.829355 8.731978 8.488232 5.171440 5.219358 37 H 9.082497 8.325772 9.186868 5.558689 6.815444 38 H 10.966880 9.046335 10.806831 6.942789 8.936767 39 H 9.374282 7.323937 9.421136 4.961530 8.060668 40 H 7.073768 6.435773 7.515803 2.703039 5.604242 41 H 3.371248 5.057609 4.094055 3.176231 4.531427 42 H 3.392062 7.729934 4.620949 6.934223 6.071508 43 H 2.137773 7.851806 3.940329 6.552803 4.572821 44 H 2.797355 5.163322 2.684254 3.641854 2.564915 45 H 4.096416 4.613593 3.793028 2.552825 3.055636 46 H 4.260104 7.310223 6.158655 2.615572 3.063796 47 H 4.433334 8.529887 6.745864 3.862378 2.517328 48 H 3.079621 7.764997 5.621528 3.717258 2.482363 36 37 38 39 40 36 H 0.000000 37 H 2.324846 0.000000 38 H 4.726962 2.462525 0.000000 39 H 6.304209 4.963924 4.307898 0.000000 40 H 4.757361 4.302272 4.962781 2.477741 0.000000 41 H 8.185448 8.732000 9.991581 7.243202 5.377434 42 H 11.087161 12.184158 13.834829 11.494569 9.442840 43 H 9.714937 11.114604 13.068616 11.478515 9.188231 44 H 5.965974 7.011594 8.965291 8.253401 6.074682 45 H 4.771309 5.428330 7.243975 6.627381 4.575211 46 H 5.813989 6.860847 8.424719 6.308649 3.967742 47 H 5.432687 7.011837 8.900466 7.515356 5.117008 48 H 6.732076 8.111633 9.907422 8.018038 5.634603 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465626 5.956984 4.509839 0.000000 45 H 4.539660 7.164247 6.067671 1.773165 0.000000 46 H 3.523838 6.455145 6.092754 4.758794 4.400552 47 H 4.916976 6.925707 6.014404 4.911378 4.844924 48 H 3.563085 5.188412 4.586175 4.420200 4.745670 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327057 0.0737501 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8660443949 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8116379344 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.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 3.77D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 1347 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 1096 307. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000175 -0.000003016 -0.000001886 2 9 -0.000000491 -0.000001581 -0.000000982 3 9 0.000002156 0.000002633 0.000001269 4 8 0.000000622 0.000000793 0.000000190 5 7 -0.000001978 0.000000818 0.000000624 6 7 -0.000002124 0.000001407 0.000001465 7 7 -0.000002925 0.000002046 0.000001775 8 7 0.000000389 -0.000000831 -0.000000618 9 7 0.000000142 0.000001963 0.000001247 10 6 -0.000002713 0.000002269 0.000002004 11 6 -0.000002469 0.000001291 0.000001248 12 6 -0.000001471 -0.000000493 -0.000000017 13 6 0.000000186 -0.000000131 -0.000000149 14 6 0.000000758 -0.000001342 -0.000000905 15 6 0.000002294 -0.000001094 -0.000001074 16 6 0.000000299 -0.000001693 -0.000001183 17 6 -0.000000411 -0.000002499 -0.000001624 18 6 0.000000035 -0.000001466 -0.000000817 19 6 -0.000000027 0.000001484 0.000000741 20 6 0.000000042 -0.000000662 -0.000000383 21 6 -0.000000700 -0.000001046 -0.000000596 22 6 -0.000000459 -0.000000456 -0.000000188 23 6 0.000000045 0.000000704 0.000000519 24 6 0.000000760 0.000001078 0.000000658 25 6 0.000000815 0.000000373 0.000000140 26 6 0.000000531 0.000000157 0.000000051 27 6 0.000001233 0.000001257 0.000000546 28 6 0.000001357 0.000001577 0.000000858 29 6 0.000001162 0.000000868 0.000000319 30 6 0.000000501 -0.000000228 -0.000000249 31 6 0.000000057 -0.000000528 -0.000000340 32 1 -0.000002987 0.000003057 0.000002480 33 1 -0.000002267 0.000000689 0.000000908 34 1 0.000000547 0.000000411 0.000000276 35 1 0.000000354 -0.000001979 -0.000001321 36 1 -0.000000656 -0.000003147 -0.000001855 37 1 -0.000001302 -0.000001853 -0.000000968 38 1 -0.000001233 -0.000000658 -0.000000235 39 1 0.000001345 0.000001920 0.000000984 40 1 0.000001309 0.000000691 0.000000196 41 1 0.000001447 0.000001844 0.000000921 42 1 0.000001356 0.000001142 0.000000500 43 1 0.000000141 -0.000000816 -0.000000549 44 1 -0.000001819 -0.000001017 -0.000000349 45 1 -0.000001699 -0.000000579 -0.000000048 46 1 0.000002709 -0.000000437 -0.000000765 47 1 0.000002719 -0.000001956 -0.000001735 48 1 0.000002597 -0.000000964 -0.000001086 ------------------------------------------------------------------- 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 0.000000193 RMS 0.000000049 Search for a local minimum. Step number 34 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 34 DE= -2.96D-11 DEPred=-5.96D-12 R= 4.96D+00 Trust test= 4.96D+00 RLast= 5.75D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00230 0.00301 0.00338 0.00488 0.00639 Eigenvalues --- 0.00873 0.00968 0.01497 0.01560 0.01652 Eigenvalues --- 0.01808 0.01898 0.02044 0.02064 0.02125 Eigenvalues --- 0.02138 0.02154 0.02170 0.02180 0.02190 Eigenvalues --- 0.02196 0.02204 0.02216 0.02224 0.02233 Eigenvalues --- 0.02236 0.02240 0.02252 0.02287 0.02409 Eigenvalues --- 0.02486 0.02547 0.02666 0.03244 0.04676 Eigenvalues --- 0.04755 0.04907 0.05225 0.05457 0.05548 Eigenvalues --- 0.05636 0.05960 0.06066 0.06725 0.07207 Eigenvalues --- 0.07238 0.08463 0.08490 0.09361 0.12615 Eigenvalues --- 0.14939 0.15701 0.15739 0.15915 0.15985 Eigenvalues --- 0.15999 0.16001 0.16003 0.16006 0.16013 Eigenvalues --- 0.16017 0.16088 0.16199 0.16867 0.18449 Eigenvalues --- 0.19141 0.20622 0.21180 0.22015 0.22154 Eigenvalues --- 0.22568 0.22948 0.23369 0.23637 0.23966 Eigenvalues --- 0.24273 0.24731 0.24975 0.24988 0.25036 Eigenvalues --- 0.25229 0.25335 0.25830 0.25954 0.26944 Eigenvalues --- 0.27467 0.28436 0.29589 0.30149 0.30497 Eigenvalues --- 0.31689 0.33469 0.34387 0.34461 0.34543 Eigenvalues --- 0.34601 0.34759 0.34883 0.34958 0.35295 Eigenvalues --- 0.35360 0.35390 0.35426 0.35439 0.35457 Eigenvalues --- 0.35654 0.35912 0.35959 0.36542 0.37177 Eigenvalues --- 0.40514 0.41362 0.42077 0.42303 0.42549 Eigenvalues --- 0.42907 0.43745 0.45371 0.46228 0.46422 Eigenvalues --- 0.46686 0.46965 0.47174 0.47311 0.47752 Eigenvalues --- 0.48038 0.48306 0.49544 0.51102 0.52319 Eigenvalues --- 0.52622 0.54146 0.54660 0.56067 0.59415 Eigenvalues --- 0.63938 0.67345 1.25910 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-4.14809548D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.29827101D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002303 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 -0.00000 0.00000 -0.00000 -0.00000 3.27922 R2 3.24077 -0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R4 2.54429 0.00000 0.00000 0.00000 0.00000 2.54429 R5 2.65515 -0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.84976 0.00000 0.00000 0.00000 0.00000 1.84976 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54119 -0.00000 0.00000 -0.00000 -0.00000 2.54119 R9 2.72580 0.00000 0.00000 0.00000 0.00000 2.72580 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49830 -0.00000 0.00000 -0.00000 -0.00000 2.49830 R13 2.46475 0.00000 0.00000 0.00000 0.00000 2.46475 R14 2.60059 0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19841 0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06076 -0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06555 0.00000 0.00000 -0.00000 -0.00000 2.06555 R26 2.06433 0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70029 -0.00000 0.00000 -0.00000 -0.00000 2.70029 R33 2.65167 -0.00000 0.00000 -0.00000 -0.00000 2.65167 R34 2.65127 -0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65140 -0.00000 0.00000 -0.00000 -0.00000 2.65140 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64971 -0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 -0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 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 1.56443 0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85047 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.00100 D104 3.13693 -0.00000 0.00000 -0.00000 -0.00000 3.13693 D105 -0.02773 -0.00000 0.00000 -0.00000 -0.00000 -0.02773 D106 3.10241 -0.00000 0.00000 -0.00000 -0.00000 3.10241 D107 -3.13141 -0.00000 0.00000 0.00000 0.00000 -3.13141 D108 -0.00128 -0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.13922 -0.00000 0.00000 -0.00000 -0.00000 3.13922 D110 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D111 0.00334 -0.00000 0.00000 -0.00000 -0.00000 0.00334 D112 -3.13584 0.00000 0.00000 0.00000 0.00000 -3.13584 D113 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D114 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D115 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 D116 3.14016 -0.00000 0.00000 -0.00000 -0.00000 3.14016 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D120 0.00010 0.00000 0.00000 -0.00000 -0.00000 0.00010 D121 3.13079 -0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.250776D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995438 7.984306 6.706316 2 9 0 -2.014304 10.796733 2.824208 3 9 0 2.463742 9.476363 0.054281 4 8 0 1.049216 8.394196 4.507368 5 7 0 1.083031 11.160038 5.095511 6 7 0 2.108694 10.875578 5.924543 7 7 0 2.700849 12.490059 4.453927 8 7 0 -0.529431 7.361494 6.476602 9 7 0 3.814982 4.264219 11.912591 10 6 0 3.051096 11.699999 5.501659 11 6 0 1.454056 12.115004 4.224476 12 6 0 -0.144470 10.404107 5.144608 13 6 0 -0.084089 9.167660 4.204842 14 6 0 -1.387652 8.322016 4.372603 15 6 0 -1.376621 7.099751 3.447387 16 6 0 -1.519681 7.874236 5.800089 17 6 0 -2.201412 7.296727 8.061962 18 6 0 -0.888167 7.035722 7.764634 19 6 0 3.016083 4.736445 11.211058 20 6 0 0.111763 6.450623 8.664182 21 6 0 -0.089849 6.417317 10.052426 22 6 0 0.857276 5.852860 10.892013 23 6 0 2.034526 5.316013 10.349378 24 6 0 2.251842 5.351011 8.964596 25 6 0 1.295139 5.914777 8.134200 26 6 0 0.062859 9.644520 2.768860 27 6 0 1.203652 9.323511 2.033389 28 6 0 1.350573 9.800496 0.738771 29 6 0 0.394181 10.599687 0.128429 30 6 0 -0.749343 10.926287 0.851620 31 6 0 -0.894016 10.448219 2.145029 32 1 0 4.024359 11.736145 5.972248 33 1 0 0.792770 12.501751 3.462267 34 1 0 0.850016 7.941964 5.352325 35 1 0 -2.242497 8.956739 4.125400 36 1 0 -2.739543 7.104425 8.979633 37 1 0 -0.985662 6.851894 10.484659 38 1 0 0.697500 5.832435 11.965098 39 1 0 3.163800 4.934606 8.549069 40 1 0 1.454544 5.937016 7.061513 41 1 0 1.972610 8.706133 2.481044 42 1 0 0.543391 10.955661 -0.885226 43 1 0 -1.529822 11.547837 0.425534 44 1 0 -0.974931 11.057086 4.874124 45 1 0 -0.276426 10.078949 6.177755 46 1 0 -0.498364 6.482900 3.651090 47 1 0 -2.273723 6.494753 3.601387 48 1 0 -1.346465 7.412744 2.400484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893171 0.000000 3 F 8.733753 5.428514 0.000000 4 O 4.621970 4.241505 4.796035 0.000000 5 N 5.414229 3.858016 5.491368 2.827886 0.000000 6 N 5.918005 5.159206 6.045150 3.047644 1.349147 7 N 7.604127 5.268396 5.338115 4.416654 2.190415 8 N 2.553793 5.229311 7.394455 2.726992 4.351596 9 N 9.344847 12.619548 13.023510 8.918716 10.074148 10 C 7.198482 5.800251 5.912992 3.990547 2.080815 11 C 6.558978 3.965868 5.037104 3.753443 1.344738 12 C 4.052454 3.005775 5.794386 2.422953 1.442429 13 C 4.016672 2.878499 4.879948 1.405044 2.474880 14 C 2.853987 2.985707 5.900310 2.441658 3.831611 15 C 3.744813 3.802981 5.648879 2.946835 5.025150 16 C 1.735287 4.200179 7.172781 2.922451 4.250534 17 C 1.714940 6.302309 9.520369 4.940259 5.874740 18 C 2.541740 6.310404 8.754517 4.026002 5.293376 19 C 8.184113 11.505265 12.134479 7.885885 9.077399 20 C 3.979965 7.583807 9.424294 4.683524 5.988103 21 C 4.700463 8.667752 10.762968 5.996098 6.959889 22 C 6.075074 9.888241 11.539798 6.874512 7.862350 23 C 6.759603 10.151822 11.112235 6.676461 7.915876 24 C 6.290311 9.249877 9.821260 5.529391 7.076774 25 C 4.973012 7.936114 8.907054 4.400217 6.065590 26 C 5.254812 2.375976 3.627872 2.357673 2.958183 27 C 6.423555 3.626433 2.351183 2.647272 3.572669 28 C 7.602496 4.082148 1.346378 4.033710 4.571773 29 C 7.848460 3.620339 2.355936 4.946551 5.045831 30 C 6.926590 2.346916 3.614131 4.796956 4.628482 31 C 5.593941 1.355652 4.073115 3.684536 3.622256 32 H 7.993291 6.874453 6.524146 4.708076 3.122816 33 H 6.729167 3.345725 4.853811 4.246176 2.133525 34 H 4.077082 4.769215 5.746979 0.978850 3.236704 35 H 2.858963 2.265116 6.244414 3.361210 4.105458 36 H 2.451050 7.214455 10.600103 6.001613 6.793120 37 H 4.426899 8.677693 11.295088 6.499802 7.202952 38 H 6.776661 10.749604 12.580357 7.893292 8.701909 39 H 7.115661 9.692849 9.658109 5.724996 7.417053 40 H 4.911202 7.321509 7.914970 3.567307 5.593134 41 H 6.561666 4.514848 2.592999 2.248544 3.694379 42 H 8.887281 4.508544 2.599758 5.991413 6.008510 43 H 7.368514 2.559789 4.514131 5.766997 5.365265 44 H 4.108692 2.313057 6.128135 3.364916 2.072395 45 H 3.472742 3.844698 6.735619 2.717703 2.046492 46 H 4.221848 4.646607 5.538224 2.604087 5.144199 47 H 3.518555 4.379307 6.626879 3.933269 5.938441 48 H 4.646072 3.475187 4.927562 3.337888 5.216113 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428686 6.389687 0.000000 9 N 9.081751 11.159632 7.616889 0.000000 10 C 1.321598 1.358164 5.709055 9.847557 0.000000 11 C 2.203397 1.322046 5.621580 11.239035 2.086615 12 C 2.430501 3.595007 3.343636 9.958970 3.466766 13 C 3.268433 4.342379 2.936233 9.932567 4.233658 14 C 4.599308 5.839095 2.466973 10.019208 5.691047 15 C 5.704437 6.833323 3.156325 10.327278 6.707234 16 C 4.710483 6.397722 1.304290 8.879951 5.968042 17 C 5.996144 8.001297 2.305012 7.760183 7.316610 18 C 5.206881 7.320628 1.376171 6.856120 6.511092 19 C 8.152273 10.289641 6.471215 1.163350 9.004974 20 C 5.574369 7.804127 2.454857 5.389467 6.796851 21 C 6.461354 8.718335 3.724408 4.831537 7.647335 22 C 7.174225 9.428686 4.867728 3.509043 8.249715 23 C 7.105873 9.309525 5.075062 2.592283 8.080165 24 C 6.307397 8.456579 4.238824 3.509302 7.276014 25 C 5.491266 7.665165 2.858264 4.832204 6.594122 26 C 3.957181 4.230311 4.394356 11.253172 4.541227 27 C 4.285918 4.257655 5.157056 11.402373 4.592345 28 C 5.350026 4.781148 6.511977 12.711330 5.402313 29 C 6.050670 5.253966 7.185976 13.809653 6.094381 30 C 5.822843 5.227411 6.663073 13.695302 6.055149 31 C 4.845991 4.735310 5.331353 12.482859 5.328960 32 H 2.100625 2.150666 6.334742 9.547837 1.081667 33 H 3.230928 2.150416 6.103825 12.181899 3.146738 34 H 3.243115 4.991780 1.871849 8.084177 4.357738 35 H 5.084459 6.085141 3.317764 10.924886 6.118962 36 H 6.860071 8.892971 3.349006 7.722098 8.169890 37 H 6.823469 9.041514 4.066000 5.637485 8.039267 38 H 7.994564 10.234991 5.828118 3.490093 9.041225 39 H 6.580010 8.606356 4.881071 3.490951 7.420913 40 H 5.109795 7.162062 2.511456 5.648263 6.180136 41 H 4.072186 4.329052 4.902321 10.586738 4.387536 42 H 6.987814 5.959493 8.262294 14.807526 6.901806 43 H 6.627958 5.917289 7.425744 14.614051 6.839225 44 H 3.262678 3.967535 4.052630 10.891571 4.125049 45 H 2.527356 4.201094 2.745521 9.134498 3.762619 46 H 5.591150 6.853135 2.959123 9.580182 6.575818 47 H 6.617723 7.836892 3.472846 10.541524 7.685005 48 H 6.028958 6.810029 4.157513 11.270933 6.880144 11 12 13 14 15 11 C 0.000000 12 C 2.515770 0.000000 13 C 3.324622 1.554222 0.000000 14 C 4.741731 2.544915 1.562861 0.000000 15 C 5.811142 3.913761 2.553552 1.532996 0.000000 16 C 5.413852 2.953152 2.505731 1.501884 2.481028 17 C 7.162719 4.732628 4.781299 3.914689 4.691842 18 C 6.619505 4.331702 4.226562 3.661955 4.345264 19 C 10.280827 8.883317 8.850639 8.888963 9.227983 20 C 7.321063 5.299349 5.225550 4.916097 5.463663 21 C 8.295317 6.323303 6.462094 6.129645 6.763730 22 C 9.166605 7.399325 7.522787 7.323874 7.871943 23 C 9.169387 7.597786 7.555067 7.514598 7.902856 24 C 8.298000 6.772621 6.532889 6.569564 6.831063 25 C 7.331713 5.582492 5.284257 5.209776 5.523466 26 C 3.187089 2.502825 1.520208 2.534757 3.001392 27 C 3.557526 3.558764 2.529381 3.631772 3.688130 28 C 4.185426 4.691577 3.804258 4.784194 4.697681 29 C 4.494121 5.048806 4.347020 5.135730 5.138168 30 C 4.200497 4.366725 3.844402 4.425719 4.666247 31 C 3.551860 3.092124 2.557076 3.118734 3.625091 32 H 3.131246 4.454038 5.157537 6.595833 7.552594 33 H 1.080664 2.847596 3.526537 4.801369 5.821348 34 H 4.364766 2.663513 1.921355 2.472135 3.048939 35 H 4.863020 2.745064 2.170144 1.093044 2.158205 36 H 8.081071 5.685923 5.840121 4.953268 5.697660 37 H 8.534779 6.468536 6.753644 6.299212 7.052481 38 H 9.998014 8.253980 8.482699 8.257835 8.857735 39 H 8.554732 7.242268 6.880395 7.045078 7.164526 40 H 6.798258 5.117252 4.578758 4.582197 4.735964 41 H 3.863788 3.802594 2.722958 3.875165 3.838181 42 H 5.318124 6.093952 5.431341 6.189489 6.109502 43 H 4.863863 5.049453 4.694524 5.099558 5.379641 44 H 2.727859 1.090508 2.193505 2.811133 4.225806 45 H 3.309892 1.091115 2.181703 2.753218 4.188193 46 H 5.988431 4.210902 2.772400 2.166508 1.092399 47 H 6.772872 4.711506 3.507575 2.172276 1.092945 48 H 5.768979 4.233587 2.815854 2.172032 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726415 6.610152 5.692775 0.000000 20 C 3.590448 2.535614 1.466761 4.226117 0.000000 21 C 4.716927 3.032162 2.500745 3.716796 1.403202 22 C 5.971899 4.410160 3.771767 2.451249 2.424116 23 C 6.314501 5.205638 4.263851 1.428932 2.797184 24 C 5.532192 4.942876 3.760028 2.451194 2.424733 25 C 4.148586 3.760435 2.481918 3.717146 1.402993 26 C 3.850544 6.217393 5.715596 10.202032 6.705087 27 C 4.868775 7.214291 6.515892 10.419006 7.308428 28 C 6.129093 8.515549 7.875194 11.751057 8.693011 29 C 6.577133 8.977059 8.523960 12.809241 9.494924 30 C 5.864792 8.201904 7.933822 12.641619 9.044844 31 C 4.514012 6.830174 6.574582 11.406407 7.713088 32 H 6.758726 7.926889 7.031326 8.800998 7.105749 33 H 5.676860 7.564033 7.156353 11.193162 8.008736 34 H 2.412581 4.131546 3.108342 7.020823 3.706415 35 H 2.121051 4.272452 4.332268 9.781109 5.694181 36 H 3.491443 1.081058 2.215521 6.611642 2.942263 37 H 4.824474 2.746886 2.727972 4.584403 2.163214 38 H 6.862374 5.077629 4.648240 2.673125 3.409001 39 H 6.175218 5.882380 4.631248 2.673439 3.409764 40 H 3.766965 4.026876 2.681386 4.593311 2.152999 41 H 4.889194 7.110241 6.236237 9.646783 6.839684 42 H 7.644925 10.048577 9.603924 13.824360 10.567538 43 H 6.510091 8.765729 8.639057 13.542077 9.826074 44 H 3.359270 5.080045 4.953175 9.799767 6.063410 45 H 2.559117 3.872540 3.486208 8.044695 4.415627 46 H 2.756284 4.797757 4.168789 8.517897 5.050187 47 H 2.702932 4.532673 4.420978 9.432963 5.596820 48 H 3.435156 5.726843 5.396878 10.189241 6.502771 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411227 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967966 8.999633 8.949173 7.849395 6.649539 27 C 8.626938 9.520536 9.268552 8.057362 6.989115 28 C 10.013235 10.904838 10.627424 9.395445 8.354295 29 C 10.780177 11.772916 11.622209 10.444010 9.319467 30 C 10.267452 11.363555 11.376841 10.291316 9.073649 31 C 8.911890 10.034643 10.110748 9.076587 7.823979 32 H 7.865398 8.297442 8.021022 7.270894 6.783141 33 H 9.012744 9.970609 10.030408 9.139890 8.091202 34 H 5.029795 5.920519 5.767947 4.661185 3.470799 35 H 6.797955 8.064100 8.383657 7.524504 6.151331 36 H 2.940047 4.261539 5.278858 5.290425 4.290533 37 H 1.085433 2.135516 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144950 1.084695 41 H 8.174243 8.951510 8.567814 7.305564 6.341042 42 H 11.858743 12.839020 12.658808 11.460798 10.359810 43 H 11.003309 12.152291 12.248383 11.207908 9.956671 44 H 7.008968 8.164308 8.484996 7.726791 6.498050 45 H 5.334364 6.431900 6.740067 6.042517 4.861874 46 H 6.414693 7.393623 7.255633 6.089182 4.861860 47 H 6.811109 7.960428 8.092331 7.110055 5.798236 48 H 7.818067 8.910431 8.888886 7.764414 6.488257 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507275 5.412190 6.187500 6.972801 7.047336 33 H 3.029414 3.508806 3.876255 3.858911 3.416969 34 H 3.192586 3.612349 4.998958 5.878807 5.632094 35 H 2.761867 4.048083 5.009126 5.062324 4.101983 36 H 7.271811 8.289959 9.586952 10.019027 9.199572 37 H 8.272346 9.073364 10.446749 11.099613 10.461929 38 H 9.975247 10.539575 11.924865 12.764224 12.310567 39 H 8.075267 8.096836 9.378988 10.520033 10.510169 40 H 5.840312 6.067398 7.410421 8.422144 8.265150 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383488 2.165420 1.084906 44 H 2.739431 3.977596 4.907966 4.960373 4.030947 45 H 3.453173 4.465095 5.683942 6.108618 5.413810 46 H 3.330036 3.685497 4.786085 5.491239 5.257728 47 H 4.009207 4.748960 5.679615 6.002468 5.433547 48 H 2.665093 3.207629 3.966946 4.283536 3.885938 31 32 33 34 35 31 C 0.000000 32 H 6.363707 0.000000 33 H 2.966033 4.162851 0.000000 34 H 4.428285 4.985637 4.936320 0.000000 35 H 2.822195 7.099961 4.713778 3.478326 0.000000 36 H 7.829351 8.731986 8.488210 5.171438 5.219358 37 H 9.082476 8.325748 9.186822 5.558670 6.815436 38 H 10.966865 9.046327 10.806803 6.942775 8.936762 39 H 9.374301 7.324036 9.421200 4.961549 8.060673 40 H 7.073789 6.435864 7.515867 2.703070 5.604248 41 H 3.371248 5.057584 4.094085 3.176229 4.531429 42 H 3.392062 7.729893 4.620961 6.934222 6.071510 43 H 2.137773 7.851779 3.940322 6.552803 4.572823 44 H 2.797360 5.163323 2.684244 3.641853 2.564911 45 H 4.096419 4.613598 3.793023 2.552824 3.055643 46 H 4.260107 7.310225 6.158672 2.615568 3.063796 47 H 4.433335 8.529889 6.745869 3.862376 2.517328 48 H 3.079623 7.764989 5.621539 3.717253 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324859 0.000000 38 H 4.726967 2.462526 0.000000 39 H 6.304201 4.963924 4.307898 0.000000 40 H 4.757352 4.302271 4.962781 2.477742 0.000000 41 H 8.185446 8.731978 9.991563 7.243223 5.377462 42 H 11.087160 12.184136 13.834811 11.494588 9.442862 43 H 9.714935 11.114584 13.068600 11.478533 9.188251 44 H 5.965953 7.011551 8.965261 8.253428 6.074712 45 H 4.771296 5.428289 7.243946 6.627409 4.575248 46 H 5.813995 6.860851 8.424720 6.308634 3.967722 47 H 5.432699 7.011853 8.900477 7.515336 5.116983 48 H 6.732082 8.111635 9.907422 8.018027 5.634591 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465625 5.956987 4.509844 0.000000 45 H 4.539654 7.164246 6.067675 1.773165 0.000000 46 H 3.523846 6.455153 6.092758 4.758792 4.400552 47 H 4.916982 6.925714 6.014406 4.911374 4.844928 48 H 3.563090 5.188420 4.586179 4.420199 4.745673 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327058 0.0737500 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8660206918 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8116142215 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.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 3.11D-15 for 2558. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 3038 2935. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2558. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 1407 580. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000295 -0.000003015 -0.000001844 2 9 -0.000000426 -0.000001631 -0.000000899 3 9 0.000002179 0.000002601 0.000001252 4 8 0.000000683 0.000000687 0.000000455 5 7 -0.000002158 0.000000779 0.000000990 6 7 -0.000002269 0.000001439 0.000001155 7 7 -0.000002690 0.000002291 0.000001968 8 7 0.000000355 -0.000000878 -0.000000722 9 7 0.000000106 0.000001983 0.000001209 10 6 -0.000002716 0.000002280 0.000001962 11 6 -0.000002414 0.000000838 0.000001071 12 6 -0.000001377 -0.000000322 -0.000000009 13 6 0.000000033 -0.000000105 -0.000000184 14 6 0.000000791 -0.000001246 -0.000000996 15 6 0.000002285 -0.000001122 -0.000001140 16 6 0.000000537 -0.000001683 -0.000001002 17 6 -0.000000363 -0.000002551 -0.000001569 18 6 0.000000067 -0.000001360 -0.000000890 19 6 0.000000169 0.000001374 0.000000946 20 6 0.000000016 -0.000000676 -0.000000493 21 6 -0.000000704 -0.000001061 -0.000000544 22 6 -0.000000728 -0.000000373 -0.000000121 23 6 0.000000111 0.000000681 0.000000414 24 6 0.000000794 0.000001120 0.000000535 25 6 0.000000740 0.000000436 0.000000112 26 6 0.000000458 0.000000186 0.000000003 27 6 0.000001175 0.000001247 0.000000619 28 6 0.000001391 0.000001610 0.000000785 29 6 0.000001148 0.000000861 0.000000302 30 6 0.000000441 -0.000000230 -0.000000173 31 6 0.000000127 -0.000000532 -0.000000328 32 1 -0.000002992 0.000003069 0.000002486 33 1 -0.000002307 0.000000730 0.000000812 34 1 0.000000595 0.000000425 0.000000205 35 1 0.000000337 -0.000001967 -0.000001339 36 1 -0.000000723 -0.000003142 -0.000001878 37 1 -0.000001300 -0.000001909 -0.000000958 38 1 -0.000001243 -0.000000693 -0.000000203 39 1 0.000001387 0.000001945 0.000000977 40 1 0.000001344 0.000000721 0.000000220 41 1 0.000001451 0.000001850 0.000000896 42 1 0.000001362 0.000001142 0.000000477 43 1 0.000000153 -0.000000816 -0.000000549 44 1 -0.000001866 -0.000001011 -0.000000339 45 1 -0.000001708 -0.000000649 -0.000000124 46 1 0.000002715 -0.000000430 -0.000000756 47 1 0.000002727 -0.000001930 -0.000001713 48 1 0.000002599 -0.000000965 -0.000001079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003142 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000184 RMS 0.000000042 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= -7.73D-12 DEPred=-1.25D-11 R= 6.18D-01 Trust test= 6.18D-01 RLast= 7.06D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00225 0.00283 0.00318 0.00439 0.00722 Eigenvalues --- 0.00865 0.00957 0.01470 0.01574 0.01653 Eigenvalues --- 0.01809 0.01896 0.02044 0.02064 0.02125 Eigenvalues --- 0.02138 0.02152 0.02169 0.02179 0.02191 Eigenvalues --- 0.02197 0.02204 0.02217 0.02225 0.02232 Eigenvalues --- 0.02235 0.02242 0.02250 0.02287 0.02407 Eigenvalues --- 0.02482 0.02528 0.02690 0.03245 0.04671 Eigenvalues --- 0.04753 0.04892 0.05232 0.05471 0.05555 Eigenvalues --- 0.05636 0.05972 0.06063 0.06743 0.07203 Eigenvalues --- 0.07311 0.08456 0.08497 0.09343 0.12664 Eigenvalues --- 0.15182 0.15690 0.15756 0.15923 0.15985 Eigenvalues --- 0.15998 0.16001 0.16003 0.16007 0.16014 Eigenvalues --- 0.16018 0.16088 0.16207 0.16926 0.18497 Eigenvalues --- 0.19244 0.20548 0.21185 0.22015 0.22106 Eigenvalues --- 0.22544 0.22950 0.23395 0.23624 0.23977 Eigenvalues --- 0.24269 0.24734 0.24975 0.24986 0.25041 Eigenvalues --- 0.25235 0.25331 0.25827 0.25939 0.26944 Eigenvalues --- 0.27326 0.28601 0.29596 0.30147 0.30531 Eigenvalues --- 0.31752 0.33469 0.34394 0.34465 0.34570 Eigenvalues --- 0.34603 0.34757 0.34891 0.34957 0.35296 Eigenvalues --- 0.35361 0.35390 0.35424 0.35438 0.35457 Eigenvalues --- 0.35654 0.35912 0.35968 0.36539 0.37212 Eigenvalues --- 0.40642 0.41342 0.42120 0.42302 0.42508 Eigenvalues --- 0.42936 0.43796 0.45372 0.46229 0.46451 Eigenvalues --- 0.46734 0.46998 0.47169 0.47349 0.47770 Eigenvalues --- 0.48063 0.48396 0.49598 0.51367 0.52406 Eigenvalues --- 0.52576 0.54137 0.54663 0.56107 0.59418 Eigenvalues --- 0.64174 0.67439 1.25911 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-3.04181197D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.24630497D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002360 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 0.00000 0.00000 0.00000 0.00000 3.27922 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56181 -0.00000 0.00000 0.00000 0.00000 2.56181 R4 2.54429 0.00000 0.00000 -0.00000 -0.00000 2.54428 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.84976 0.00000 0.00000 -0.00000 -0.00000 1.84976 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54119 -0.00000 0.00000 0.00000 0.00000 2.54119 R9 2.72580 -0.00000 0.00000 -0.00000 -0.00000 2.72580 R10 2.49746 -0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49830 0.00000 0.00000 0.00000 0.00000 2.49830 R13 2.46475 -0.00000 0.00000 -0.00000 -0.00000 2.46475 R14 2.60059 -0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19841 -0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 -0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06076 0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 -0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 -0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70029 0.00000 0.00000 -0.00000 -0.00000 2.70029 R33 2.65167 0.00000 0.00000 0.00000 0.00000 2.65167 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65140 0.00000 0.00000 0.00000 0.00000 2.65140 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64971 0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 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 1.56443 -0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85047 0.00000 0.00000 -0.00000 -0.00000 1.85047 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11243 0.00000 0.00000 -0.00000 -0.00000 2.11243 A5 2.25108 0.00000 0.00000 0.00000 0.00000 2.25108 A6 1.78642 0.00000 0.00000 0.00000 0.00000 1.78642 A7 1.78448 -0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96125 -0.00000 0.00000 0.00000 0.00000 1.96125 A9 2.01067 -0.00000 0.00000 -0.00000 -0.00000 2.01067 A10 2.12146 0.00000 0.00000 -0.00000 -0.00000 2.12146 A11 2.15103 -0.00000 0.00000 0.00000 0.00000 2.15103 A12 1.92756 0.00000 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 1.94258 -0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90267 0.00000 0.00000 0.00000 0.00000 1.90267 A17 1.86640 0.00000 0.00000 -0.00000 -0.00000 1.86640 A18 1.93475 -0.00000 0.00000 0.00000 0.00000 1.93475 A19 1.91788 0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89779 -0.00000 0.00000 0.00000 0.00000 1.89779 A21 1.91674 -0.00000 0.00000 -0.00000 -0.00000 1.91674 A22 1.93029 -0.00000 0.00000 0.00000 0.00000 1.93029 A23 1.87349 0.00000 0.00000 0.00000 0.00000 1.87349 A24 1.91044 0.00000 0.00000 0.00000 0.00000 1.91044 A25 1.90219 -0.00000 0.00000 0.00000 0.00000 1.90219 A26 1.93024 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A27 1.93973 -0.00000 0.00000 0.00000 0.00000 1.93973 A28 1.91418 0.00000 0.00000 0.00000 0.00000 1.91418 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91406 -0.00000 0.00000 -0.00000 -0.00000 1.91405 A31 1.90935 0.00000 0.00000 -0.00000 -0.00000 1.90935 A32 1.89582 0.00000 0.00000 -0.00000 -0.00000 1.89582 A33 1.92139 -0.00000 0.00000 -0.00000 -0.00000 1.92139 A34 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A35 1.92829 0.00000 0.00000 0.00000 0.00000 1.92829 A36 1.89764 0.00000 0.00000 0.00000 0.00000 1.89764 A37 1.89452 0.00000 0.00000 0.00000 0.00000 1.89452 A38 1.89240 0.00000 0.00000 0.00000 0.00000 1.89240 A39 1.98203 0.00000 0.00000 0.00000 0.00000 1.98203 A40 2.15582 0.00000 0.00000 -0.00000 -0.00000 2.15581 A41 2.14534 -0.00000 0.00000 0.00000 0.00000 2.14534 A42 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10815 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A44 2.24822 0.00000 0.00000 0.00000 0.00000 2.24822 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08372 -0.00000 0.00000 -0.00000 -0.00000 2.08372 A47 2.20894 0.00000 0.00000 0.00000 0.00000 2.20894 A48 2.11562 0.00000 0.00000 0.00000 0.00000 2.11562 A49 2.08943 -0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07813 -0.00000 0.00000 -0.00000 -0.00000 2.07813 A51 2.10696 0.00000 0.00000 0.00000 0.00000 2.10696 A52 2.09791 0.00000 0.00000 0.00000 0.00000 2.09791 A53 2.07814 -0.00000 0.00000 -0.00000 -0.00000 2.07814 A54 2.08860 0.00000 0.00000 0.00000 0.00000 2.08860 A55 2.10152 -0.00000 0.00000 -0.00000 -0.00000 2.10152 A56 2.09302 0.00000 0.00000 -0.00000 -0.00000 2.09302 A57 2.09247 0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09348 0.00000 0.00000 0.00000 0.00000 2.09348 A59 2.09722 -0.00000 0.00000 -0.00000 -0.00000 2.09722 A60 2.08824 0.00000 0.00000 0.00000 0.00000 2.08824 A61 2.09302 -0.00000 0.00000 0.00000 0.00000 2.09302 A62 2.10192 -0.00000 0.00000 -0.00000 -0.00000 2.10192 A63 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A64 2.08253 0.00000 0.00000 0.00000 0.00000 2.08254 A65 2.09345 -0.00000 0.00000 -0.00000 -0.00000 2.09345 A66 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A67 2.13671 -0.00000 0.00000 -0.00000 -0.00000 2.13671 A68 2.04572 0.00000 0.00000 0.00000 0.00000 2.04572 A69 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A70 2.08747 0.00000 0.00000 0.00000 0.00000 2.08747 A71 2.10189 0.00000 0.00000 -0.00000 -0.00000 2.10189 A72 2.07048 -0.00000 0.00000 -0.00000 -0.00000 2.07048 A73 2.07697 -0.00000 0.00000 0.00000 0.00000 2.07697 A74 2.13573 0.00000 0.00000 -0.00000 -0.00000 2.13573 A75 2.06327 -0.00000 0.00000 0.00000 0.00000 2.06327 A76 2.10042 0.00000 0.00000 -0.00000 -0.00000 2.10042 A77 2.11950 0.00000 0.00000 -0.00000 -0.00000 2.11950 A78 2.08233 -0.00000 0.00000 -0.00000 -0.00000 2.08233 A79 2.11929 0.00000 0.00000 -0.00000 -0.00000 2.11929 A80 2.08156 0.00000 0.00000 0.00000 0.00000 2.08156 A81 2.08326 -0.00000 0.00000 -0.00000 -0.00000 2.08326 A82 2.05437 0.00000 0.00000 0.00000 0.00000 2.05437 A83 2.14550 0.00000 0.00000 0.00000 0.00000 2.14550 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14206 0.00000 0.00000 0.00000 0.00000 3.14206 D1 0.00074 -0.00000 0.00000 -0.00000 -0.00000 0.00074 D2 3.14060 -0.00000 0.00000 -0.00001 -0.00001 3.14059 D3 0.00746 0.00000 0.00000 0.00000 0.00000 0.00746 D4 -3.10984 0.00000 0.00000 -0.00000 -0.00000 -3.10984 D5 1.28385 0.00000 0.00000 -0.00000 -0.00000 1.28385 D6 -0.82652 -0.00000 0.00000 -0.00000 -0.00000 -0.82652 D7 -2.93370 0.00000 0.00000 -0.00000 -0.00000 -2.93370 D8 0.00848 0.00000 0.00000 0.00000 0.00000 0.00848 D9 3.06138 0.00000 0.00000 0.00000 0.00000 3.06138 D10 -0.01004 -0.00000 0.00000 -0.00000 -0.00000 -0.01004 D11 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D12 -3.05385 -0.00000 0.00000 -0.00000 -0.00000 -3.05385 D13 0.09595 0.00000 0.00000 0.00000 0.00000 0.09595 D14 -1.55451 -0.00000 0.00000 -0.00001 -0.00001 -1.55452 D15 2.58923 0.00000 0.00000 -0.00001 -0.00001 2.58922 D16 0.54034 -0.00000 0.00000 -0.00002 -0.00002 0.54032 D17 1.47965 -0.00000 0.00000 -0.00002 -0.00002 1.47963 D18 -0.65980 -0.00000 0.00000 -0.00002 -0.00002 -0.65982 D19 -2.70869 -0.00000 0.00000 -0.00002 -0.00002 -2.70871 D20 -0.00449 -0.00000 0.00000 -0.00000 -0.00000 -0.00450 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D23 -3.13479 -0.00000 0.00000 -0.00000 -0.00000 -3.13479 D24 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D25 3.13966 -0.00000 0.00000 -0.00000 -0.00000 3.13966 D26 -0.00881 0.00000 0.00000 -0.00000 -0.00000 -0.00881 D27 3.13451 0.00000 0.00000 0.00001 0.00001 3.13451 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13811 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0.00000 0.00000 -0.00000 -0.00000 0.03241 D103 0.00100 -0.00000 0.00000 0.00000 0.00000 0.00100 D104 3.13693 0.00000 0.00000 0.00000 0.00000 3.13693 D105 -0.02773 0.00000 0.00000 0.00000 0.00000 -0.02773 D106 3.10241 0.00000 0.00000 0.00000 0.00000 3.10241 D107 -3.13141 0.00000 0.00000 -0.00000 -0.00000 -3.13141 D108 -0.00128 0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.13922 0.00000 0.00000 0.00000 0.00000 3.13922 D110 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D111 0.00334 0.00000 0.00000 0.00000 0.00000 0.00334 D112 -3.13584 -0.00000 0.00000 -0.00000 -0.00000 -3.13584 D113 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D114 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D115 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 D116 3.14016 0.00000 0.00000 0.00000 0.00000 3.14016 D117 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D120 0.00010 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.052516D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995442 7.984299 6.706313 2 9 0 -2.014303 10.796742 2.824214 3 9 0 2.463722 9.476347 0.054266 4 8 0 1.049214 8.394199 4.507366 5 7 0 1.083040 11.160033 5.095514 6 7 0 2.108690 10.875573 5.924562 7 7 0 2.700878 12.490031 4.453935 8 7 0 -0.529430 7.361502 6.476604 9 7 0 3.814988 4.264238 11.912594 10 6 0 3.051105 11.699981 5.501681 11 6 0 1.454086 12.114983 4.224470 12 6 0 -0.144468 10.404112 5.144605 13 6 0 -0.084090 9.167664 4.204840 14 6 0 -1.387654 8.322022 4.372604 15 6 0 -1.376628 7.099758 3.447387 16 6 0 -1.519682 7.874241 5.800090 17 6 0 -2.201416 7.296719 8.061958 18 6 0 -0.888168 7.035722 7.764633 19 6 0 3.016089 4.736460 11.211060 20 6 0 0.111763 6.450626 8.664182 21 6 0 -0.089865 6.417287 10.052422 22 6 0 0.857261 5.852833 10.892010 23 6 0 2.034530 5.316024 10.349379 24 6 0 2.251862 5.351055 8.964600 25 6 0 1.295157 5.914816 8.134204 26 6 0 0.062855 9.644522 2.768857 27 6 0 1.203642 9.323506 2.033381 28 6 0 1.350560 9.800487 0.738762 29 6 0 0.394168 10.599681 0.128423 30 6 0 -0.749351 10.926288 0.851619 31 6 0 -0.894019 10.448224 2.145030 32 1 0 4.024362 11.736124 5.972283 33 1 0 0.792814 12.501726 3.462248 34 1 0 0.850015 7.941969 5.352325 35 1 0 -2.242499 8.956747 4.125403 36 1 0 -2.739549 7.104410 8.979627 37 1 0 -0.985694 6.851834 10.484653 38 1 0 0.697471 5.832383 11.965092 39 1 0 3.163835 4.934679 8.549076 40 1 0 1.454576 5.937080 7.061519 41 1 0 1.972600 8.706125 2.481033 42 1 0 0.543374 10.955652 -0.885234 43 1 0 -1.529829 11.547841 0.425535 44 1 0 -0.974923 11.057097 4.874118 45 1 0 -0.276429 10.078955 6.177751 46 1 0 -0.498371 6.482906 3.651088 47 1 0 -2.273730 6.494762 3.601390 48 1 0 -1.346475 7.412751 2.400484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893175 0.000000 3 F 8.733752 5.428514 0.000000 4 O 4.621973 4.241503 4.796038 0.000000 5 N 5.414238 3.858020 5.491381 2.827879 0.000000 6 N 5.918003 5.159210 6.045185 3.047647 1.349147 7 N 7.604136 5.268411 5.338129 4.416637 2.190415 8 N 2.553793 5.229309 7.394454 2.726991 4.351587 9 N 9.344848 12.619545 13.023516 8.918716 10.074131 10 C 7.198483 5.800261 5.913028 3.990541 2.080815 11 C 6.558993 3.965879 5.037100 3.753423 1.344738 12 C 4.052466 3.005770 5.794390 2.422953 1.442429 13 C 4.016676 2.878497 4.879949 1.405045 2.474879 14 C 2.853986 2.985706 5.900306 2.441658 3.831609 15 C 3.744806 3.802982 5.648871 2.946837 5.025149 16 C 1.735287 4.200178 7.172778 2.922451 4.250532 17 C 1.714940 6.302312 9.520369 4.940262 5.874746 18 C 2.541740 6.310404 8.754518 4.026003 5.293373 19 C 8.184113 11.505262 12.134484 7.885884 9.077383 20 C 3.979966 7.583805 9.424296 4.683525 5.988095 21 C 4.700463 8.667761 10.762983 5.996110 6.959906 22 C 6.075074 9.888247 11.539812 6.874523 7.862360 23 C 6.759604 10.151819 11.112239 6.676461 7.915862 24 C 6.290313 9.249866 9.821252 5.529379 7.076737 25 C 4.973014 7.936102 8.907045 4.400202 6.065552 26 C 5.254815 2.375976 3.627872 2.357674 2.958189 27 C 6.423556 3.626432 2.351183 2.647274 3.572678 28 C 7.602496 4.082148 1.346378 4.033712 4.571785 29 C 7.848460 3.620339 2.355936 4.946552 5.045843 30 C 6.926591 2.346917 3.614131 4.796957 4.628492 31 C 5.593944 1.355652 4.073115 3.684536 3.622263 32 H 7.993287 6.874464 6.524195 4.708073 3.122816 33 H 6.729190 3.345738 4.853781 4.246150 2.133525 34 H 4.077084 4.769213 5.746981 0.978850 3.236694 35 H 2.858964 2.265115 6.244410 3.361210 4.105459 36 H 2.451049 7.214458 10.600103 6.001616 6.793129 37 H 4.426897 8.677711 11.295111 6.499824 7.202990 38 H 6.776659 10.749616 12.580378 7.893308 8.701933 39 H 7.115663 9.692830 9.658090 5.724974 7.416996 40 H 4.911206 7.321488 7.914947 3.567275 5.593072 41 H 6.561667 4.514848 2.592999 2.248547 3.694386 42 H 8.887280 4.508544 2.599758 5.991415 6.008523 43 H 7.368516 2.559790 4.514131 5.766998 5.365275 44 H 4.108713 2.313050 6.128134 3.364916 2.072396 45 H 3.472750 3.844689 6.735625 2.717705 2.046491 46 H 4.221841 4.646606 5.538214 2.604088 5.144195 47 H 3.518542 4.379309 6.626869 3.933270 5.938440 48 H 4.646065 3.475189 4.927553 3.337892 5.216114 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428671 6.389671 0.000000 9 N 9.081726 11.159593 7.616890 0.000000 10 C 1.321598 1.358164 5.709037 9.847518 0.000000 11 C 2.203397 1.322046 5.621568 11.239009 2.086615 12 C 2.430500 3.595007 3.343635 9.958968 3.466765 13 C 3.268438 4.342375 2.936232 9.932567 4.233659 14 C 4.599306 5.839093 2.466974 10.019209 5.691045 15 C 5.704439 6.833319 3.156328 10.327284 6.707234 16 C 4.710475 6.397717 1.304290 8.879952 5.968033 17 C 5.996138 8.001300 2.305012 7.760184 7.316605 18 C 5.206868 7.320619 1.376171 6.856120 6.511077 19 C 8.152248 10.289605 6.471216 1.163350 9.004936 20 C 5.574351 7.804108 2.454857 5.389467 6.796828 21 C 6.461361 8.718344 3.724411 4.831537 7.647339 22 C 7.174226 9.428686 4.867731 3.509043 8.249711 23 C 7.105849 9.309493 5.075063 2.592283 8.080130 24 C 6.307347 8.456518 4.238822 3.509303 7.275951 25 C 5.491217 7.665108 2.858261 4.832204 6.594062 26 C 3.957197 4.230317 4.394356 11.253173 4.541242 27 C 4.285944 4.257661 5.157056 11.402376 4.592369 28 C 5.350056 4.781163 6.511977 12.711334 5.402345 29 C 6.050698 5.253989 7.185975 13.809655 6.094414 30 C 5.822863 5.227433 6.663071 13.695302 6.055175 31 C 4.846004 4.735325 5.331352 12.482858 5.328978 32 H 2.100625 2.150666 6.334721 9.547786 1.081667 33 H 3.230928 2.150416 6.103817 12.181877 3.146738 34 H 3.243108 4.991760 1.871848 8.084177 4.357723 35 H 5.084458 6.085146 3.317764 10.924886 6.118963 36 H 6.860066 8.892977 3.349007 7.722101 8.169886 37 H 6.823498 9.041551 4.066006 5.637484 8.039296 38 H 7.994580 10.235008 5.828122 3.490093 9.041238 39 H 6.579941 8.606268 4.881068 3.490952 7.420824 40 H 5.109721 7.161978 2.511451 5.648263 6.180050 41 H 4.072213 4.329050 4.902321 10.586742 4.387557 42 H 6.987843 5.959519 8.262292 14.807528 6.901842 43 H 6.627976 5.917315 7.425743 14.614051 6.839251 44 H 3.262675 3.967539 4.052634 10.891571 4.125049 45 H 2.527350 4.201094 2.745519 9.134498 3.762616 46 H 5.591152 6.853124 2.959127 9.580191 6.575815 47 H 6.617722 7.836888 3.472848 10.541529 7.685003 48 H 6.028966 6.810029 4.157516 11.270940 6.880150 11 12 13 14 15 11 C 0.000000 12 C 2.515771 0.000000 13 C 3.324615 1.554222 0.000000 14 C 4.741728 2.544915 1.562860 0.000000 15 C 5.811135 3.913761 2.553552 1.532997 0.000000 16 C 5.413850 2.953154 2.505731 1.501884 2.481028 17 C 7.162728 4.732640 4.781303 3.914689 4.691837 18 C 6.619502 4.331707 4.226564 3.661955 4.345263 19 C 10.280803 8.883315 8.850639 8.888965 9.227988 20 C 7.321053 5.299352 5.225551 4.916097 5.463664 21 C 8.295333 6.323324 6.462107 6.129650 6.763728 22 C 9.166613 7.399342 7.522798 7.323878 7.871943 23 C 9.169366 7.597786 7.555068 7.514600 7.902860 24 C 8.297952 6.772603 6.532878 6.569562 6.831072 25 C 7.331667 5.582472 5.284245 5.209774 5.523475 26 C 3.187086 2.502826 1.520208 2.534755 3.001389 27 C 3.557519 3.558767 2.529382 3.631769 3.688124 28 C 4.185424 4.691580 3.804259 4.784191 4.697674 29 C 4.494127 5.048808 4.347020 5.135727 5.138162 30 C 4.200507 4.366724 3.844401 4.425717 4.666243 31 C 3.551867 3.092123 2.557076 3.118733 3.625089 32 H 3.131246 4.454038 5.157541 6.595831 7.552595 33 H 1.080664 2.847597 3.526524 4.801366 5.821337 34 H 4.364746 2.663511 1.921354 2.472135 3.048942 35 H 4.863024 2.745063 2.170143 1.093044 2.158205 36 H 8.081085 5.685936 5.840125 4.953267 5.697653 37 H 8.534820 6.468575 6.753667 6.299220 7.052476 38 H 9.998038 8.254006 8.482715 8.257840 8.857733 39 H 8.554661 7.242237 6.880376 7.045074 7.164538 40 H 6.798186 5.117214 4.578732 4.582192 4.735978 41 H 3.863774 3.802598 2.722959 3.875162 3.838175 42 H 5.318132 6.093954 5.431341 6.189486 6.109495 43 H 4.863878 5.049451 4.694523 5.099556 5.379638 44 H 2.727865 1.090508 2.193506 2.811138 4.225809 45 H 3.309894 1.091115 2.181702 2.753214 4.188191 46 H 5.988418 4.210902 2.772399 2.166508 1.092399 47 H 6.772867 4.711506 3.507575 2.172276 1.092945 48 H 5.768974 4.233587 2.815854 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726415 6.610153 5.692775 0.000000 20 C 3.590448 2.535615 1.466761 4.226117 0.000000 21 C 4.716929 3.032160 2.500745 3.716796 1.403202 22 C 5.971900 4.410159 3.771767 2.451249 2.424116 23 C 6.314502 5.205640 4.263852 1.428932 2.797185 24 C 5.532191 4.942879 3.760028 2.451194 2.424734 25 C 4.148584 3.760438 2.481919 3.717147 1.402993 26 C 3.850544 6.217396 5.715598 10.202032 6.705089 27 C 4.868773 7.214293 6.515894 10.419009 7.308430 28 C 6.129091 8.515550 7.875195 11.751060 8.693013 29 C 6.577131 8.977059 8.523960 12.809243 9.494925 30 C 5.864790 8.201906 7.933823 12.641620 9.044844 31 C 4.514012 6.830176 6.574583 11.406406 7.713088 32 H 6.758714 7.926877 7.031305 8.800949 7.105719 33 H 5.676862 7.564050 7.156356 11.193141 8.008731 34 H 2.412581 4.131548 3.108343 7.020823 3.706416 35 H 2.121051 4.272452 4.332268 9.781110 5.694181 36 H 3.491442 1.081058 2.215522 6.611645 2.942264 37 H 4.824479 2.746881 2.727973 4.584402 2.163215 38 H 6.862376 5.077626 4.648240 2.673125 3.409001 39 H 6.175216 5.882384 4.631249 2.673440 3.409764 40 H 3.766963 4.026881 2.681387 4.593311 2.152999 41 H 4.889193 7.110243 6.236239 9.646787 6.839687 42 H 7.644923 10.048577 9.603924 13.824363 10.567539 43 H 6.510090 8.765730 8.639057 13.542077 9.826074 44 H 3.359279 5.080064 4.953187 9.799768 6.063418 45 H 2.559115 3.872551 3.486214 8.044696 4.415632 46 H 2.756284 4.797752 4.168789 8.517904 5.050190 47 H 2.702930 4.532662 4.420974 9.432968 5.596819 48 H 3.435155 5.726838 5.396878 10.189247 6.502773 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967979 8.999644 8.949174 7.849385 6.649527 27 C 8.626951 9.520548 9.268555 8.057352 6.989104 28 C 10.013248 10.904850 10.627427 9.395436 8.354285 29 C 10.780189 11.772928 11.622210 10.444000 9.319457 30 C 10.267463 11.363564 11.376841 10.291306 9.073638 31 C 8.911901 10.034652 10.110748 9.076577 7.823968 32 H 7.865395 8.297431 8.020978 7.270821 6.783074 33 H 9.012765 9.970622 10.030392 9.139847 8.091162 34 H 5.029806 5.920528 5.767947 4.661174 3.470785 35 H 6.797959 8.064103 8.383658 7.524502 6.151328 36 H 2.940043 4.261536 5.278861 5.290432 4.290539 37 H 1.085433 2.135515 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144949 1.084694 41 H 8.174257 8.951524 8.567817 7.305555 6.341031 42 H 11.858755 12.839032 12.658810 11.460789 10.359800 43 H 11.003319 12.152300 12.248383 11.207898 9.956660 44 H 7.008994 8.164329 8.484999 7.726778 6.498036 45 H 5.334388 6.431920 6.740068 6.042501 4.861856 46 H 6.414691 7.393624 7.255640 6.089194 4.861872 47 H 6.811100 7.960421 8.092335 7.110068 5.798249 48 H 7.818067 8.910432 8.888892 7.764422 6.488264 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507294 5.412221 6.187541 6.972842 7.047367 33 H 3.029397 3.508778 3.876229 3.858897 3.416967 34 H 3.192587 3.612351 4.998960 5.878808 5.632094 35 H 2.761866 4.048080 5.009122 5.062321 4.101981 36 H 7.271815 8.289962 9.586953 10.019027 9.199573 37 H 8.272368 9.073387 10.446772 11.099635 10.461950 38 H 9.975263 10.539593 11.924885 12.764242 12.310583 39 H 8.075248 8.096816 9.378970 10.520015 10.510150 40 H 5.840288 6.067373 7.410398 8.422122 8.265129 41 H 2.147221 1.082981 2.149436 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383489 2.165421 1.084906 44 H 2.739429 3.977595 4.907964 4.960369 4.030942 45 H 3.453173 4.465099 5.683946 6.108619 5.413808 46 H 3.330033 3.685489 4.786077 5.491232 5.257724 47 H 4.009205 4.748954 5.679607 6.002462 5.433544 48 H 2.665091 3.207623 3.966939 4.283529 3.885934 31 32 33 34 35 31 C 0.000000 32 H 6.363728 0.000000 33 H 2.966031 4.162851 0.000000 34 H 4.428285 4.985624 4.936299 0.000000 35 H 2.822194 7.099961 4.713786 3.478326 0.000000 36 H 7.829354 8.731975 8.488232 5.171440 5.219358 37 H 9.082497 8.325770 9.186869 5.558689 6.815444 38 H 10.966880 9.046332 10.806831 6.942789 8.936767 39 H 9.374282 7.323935 9.421134 4.961530 8.060668 40 H 7.073768 6.435771 7.515801 2.703039 5.604242 41 H 3.371248 5.057614 4.094053 3.176232 4.531426 42 H 3.392061 7.729939 4.620948 6.934223 6.071507 43 H 2.137773 7.851809 3.940329 6.552803 4.572820 44 H 2.797355 5.163322 2.684255 3.641854 2.564915 45 H 4.096415 4.613592 3.793028 2.552825 3.055636 46 H 4.260105 7.310224 6.158654 2.615572 3.063796 47 H 4.433334 8.529888 6.745864 3.862378 2.517328 48 H 3.079621 7.764999 5.621527 3.717258 2.482363 36 37 38 39 40 36 H 0.000000 37 H 2.324845 0.000000 38 H 4.726962 2.462525 0.000000 39 H 6.304209 4.963924 4.307898 0.000000 40 H 4.757361 4.302272 4.962781 2.477741 0.000000 41 H 8.185448 8.732001 9.991583 7.243203 5.377436 42 H 11.087160 12.184158 13.834830 11.494570 9.442841 43 H 9.714936 11.114604 13.068615 11.478515 9.188231 44 H 5.965973 7.011594 8.965291 8.253401 6.074682 45 H 4.771308 5.428331 7.243975 6.627381 4.575211 46 H 5.813989 6.860846 8.424719 6.308649 3.967742 47 H 5.432687 7.011836 8.900466 7.515356 5.117008 48 H 6.732076 8.111633 9.907422 8.018038 5.634603 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465626 5.956983 4.509838 0.000000 45 H 4.539661 7.164247 6.067670 1.773165 0.000000 46 H 3.523837 6.455145 6.092755 4.758794 4.400551 47 H 4.916975 6.925707 6.014404 4.911378 4.844924 48 H 3.563084 5.188412 4.586176 4.420200 4.745670 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327057 0.0737501 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8660695979 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8116631376 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.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 4.22D-15 for 1463. Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 1327 706. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1463. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2355 79. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000133 -0.000003030 -0.000001876 2 9 -0.000000512 -0.000001564 -0.000001012 3 9 0.000002162 0.000002634 0.000001267 4 8 0.000000640 0.000000817 0.000000103 5 7 -0.000002082 0.000000811 0.000000526 6 7 -0.000001998 0.000001417 0.000001596 7 7 -0.000002955 0.000001943 0.000001769 8 7 0.000000361 -0.000000816 -0.000000643 9 7 0.000000044 0.000002021 0.000001162 10 6 -0.000002718 0.000002311 0.000001951 11 6 -0.000002376 0.000001427 0.000001301 12 6 -0.000001515 -0.000000598 -0.000000041 13 6 0.000000184 -0.000000116 -0.000000138 14 6 0.000000742 -0.000001369 -0.000000873 15 6 0.000002300 -0.000001066 -0.000001040 16 6 0.000000278 -0.000001694 -0.000001247 17 6 -0.000000425 -0.000002490 -0.000001646 18 6 0.000000022 -0.000001488 -0.000000723 19 6 0.000000387 0.000001239 0.000001098 20 6 0.000000046 -0.000000665 -0.000000346 21 6 -0.000000722 -0.000001019 -0.000000702 22 6 -0.000000636 -0.000000369 -0.000000127 23 6 -0.000000133 0.000000800 0.000000416 24 6 0.000000779 0.000001090 0.000000414 25 6 0.000000743 0.000000403 0.000000139 26 6 0.000000547 0.000000135 0.000000100 27 6 0.000001285 0.000001245 0.000000515 28 6 0.000001304 0.000001593 0.000000880 29 6 0.000001176 0.000000861 0.000000325 30 6 0.000000538 -0.000000235 -0.000000273 31 6 0.000000007 -0.000000490 -0.000000364 32 1 -0.000003011 0.000003053 0.000002467 33 1 -0.000002279 0.000000688 0.000000916 34 1 0.000000548 0.000000387 0.000000312 35 1 0.000000351 -0.000001983 -0.000001315 36 1 -0.000000630 -0.000003148 -0.000001864 37 1 -0.000001279 -0.000001860 -0.000000965 38 1 -0.000001205 -0.000000672 -0.000000191 39 1 0.000001389 0.000001891 0.000001003 40 1 0.000001316 0.000000685 0.000000202 41 1 0.000001453 0.000001834 0.000000934 42 1 0.000001350 0.000001138 0.000000517 43 1 0.000000140 -0.000000820 -0.000000545 44 1 -0.000001816 -0.000001002 -0.000000360 45 1 -0.000001691 -0.000000562 -0.000000019 46 1 0.000002709 -0.000000441 -0.000000768 47 1 0.000002716 -0.000001965 -0.000001740 48 1 0.000002598 -0.000000963 -0.000001093 ------------------------------------------------------------------- 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 0.000000318 RMS 0.000000067 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= 3.41D-11 DEPred=-1.05D-11 R=-3.24D+00 Trust test=-3.24D+00 RLast= 7.38D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00229 0.00301 0.00343 0.00502 0.00625 Eigenvalues --- 0.00874 0.00970 0.01504 0.01572 0.01652 Eigenvalues --- 0.01809 0.01899 0.02044 0.02064 0.02125 Eigenvalues --- 0.02138 0.02155 0.02170 0.02180 0.02192 Eigenvalues --- 0.02196 0.02204 0.02216 0.02225 0.02234 Eigenvalues --- 0.02238 0.02240 0.02263 0.02287 0.02414 Eigenvalues --- 0.02487 0.02564 0.02674 0.03253 0.04680 Eigenvalues --- 0.04755 0.04916 0.05229 0.05458 0.05548 Eigenvalues --- 0.05636 0.05964 0.06065 0.06720 0.07208 Eigenvalues --- 0.07229 0.08455 0.08493 0.09364 0.12618 Eigenvalues --- 0.14938 0.15697 0.15709 0.15914 0.15985 Eigenvalues --- 0.15998 0.16001 0.16003 0.16006 0.16015 Eigenvalues --- 0.16018 0.16092 0.16187 0.16873 0.18461 Eigenvalues --- 0.19139 0.20636 0.21177 0.22012 0.22151 Eigenvalues --- 0.22571 0.22951 0.23372 0.23645 0.23964 Eigenvalues --- 0.24285 0.24734 0.24971 0.24988 0.25030 Eigenvalues --- 0.25233 0.25347 0.25830 0.26003 0.26933 Eigenvalues --- 0.27584 0.28506 0.29590 0.30147 0.30499 Eigenvalues --- 0.31722 0.33485 0.34382 0.34460 0.34545 Eigenvalues --- 0.34604 0.34764 0.34886 0.34958 0.35294 Eigenvalues --- 0.35360 0.35389 0.35420 0.35437 0.35456 Eigenvalues --- 0.35653 0.35913 0.35961 0.36557 0.37190 Eigenvalues --- 0.40864 0.41360 0.42014 0.42307 0.42545 Eigenvalues --- 0.42968 0.43749 0.45372 0.46030 0.46413 Eigenvalues --- 0.46680 0.46929 0.47170 0.47312 0.47756 Eigenvalues --- 0.48061 0.48312 0.49517 0.51107 0.52275 Eigenvalues --- 0.52672 0.54155 0.54707 0.56093 0.59374 Eigenvalues --- 0.63883 0.67360 1.25911 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-6.91456629D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.29317043D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002587 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 -0.00000 0.00000 -0.00000 -0.00000 3.27922 R2 3.24077 -0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56181 -0.00000 0.00000 0.00000 0.00000 2.56181 R4 2.54428 0.00000 0.00000 0.00000 0.00000 2.54428 R5 2.65515 -0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.84976 0.00000 0.00000 0.00000 0.00000 1.84976 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54119 -0.00000 0.00000 0.00000 0.00000 2.54119 R9 2.72580 0.00000 0.00000 0.00000 0.00000 2.72580 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49830 -0.00000 0.00000 -0.00000 -0.00000 2.49830 R13 2.46475 0.00000 0.00000 0.00000 0.00000 2.46475 R14 2.60059 0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R26 2.06433 0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 -0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70029 0.00000 0.00000 0.00000 0.00000 2.70029 R33 2.65167 -0.00000 0.00000 -0.00000 -0.00000 2.65167 R34 2.65127 -0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 -0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65140 -0.00000 0.00000 -0.00000 -0.00000 2.65140 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64971 0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 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 1.56443 0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85047 0.00000 0.00000 0.00000 0.00000 1.85047 A3 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11243 0.00000 0.00000 0.00000 0.00000 2.11243 A5 2.25108 -0.00000 0.00000 -0.00000 -0.00000 2.25108 A6 1.78642 -0.00000 0.00000 -0.00000 -0.00000 1.78642 A7 1.78448 0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96125 0.00000 0.00000 -0.00000 -0.00000 1.96125 A9 2.01067 0.00000 0.00000 0.00000 0.00000 2.01067 A10 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15103 -0.00000 0.00000 -0.00000 -0.00000 2.15103 A12 1.92756 -0.00000 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 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90267 -0.00000 0.00000 -0.00000 -0.00000 1.90267 A17 1.86640 -0.00000 0.00000 0.00000 0.00000 1.86640 A18 1.93475 -0.00000 0.00000 -0.00000 -0.00000 1.93475 A19 1.91788 -0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89779 0.00000 0.00000 -0.00000 -0.00000 1.89779 A21 1.91674 0.00000 0.00000 0.00000 0.00000 1.91674 A22 1.93029 0.00000 0.00000 -0.00000 -0.00000 1.93029 A23 1.87349 -0.00000 0.00000 -0.00000 -0.00000 1.87349 A24 1.91044 -0.00000 0.00000 -0.00000 -0.00000 1.91044 A25 1.90219 0.00000 0.00000 -0.00000 -0.00000 1.90219 A26 1.93023 0.00000 0.00000 0.00000 0.00000 1.93024 A27 1.93973 0.00000 0.00000 -0.00000 -0.00000 1.93973 A28 1.91418 -0.00000 0.00000 -0.00000 -0.00000 1.91418 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91405 0.00000 0.00000 0.00000 0.00000 1.91406 A31 1.90935 0.00000 0.00000 0.00000 0.00000 1.90935 A32 1.89582 -0.00000 0.00000 0.00000 0.00000 1.89582 A33 1.92139 0.00000 0.00000 0.00000 0.00000 1.92139 A34 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A35 1.92829 -0.00000 0.00000 -0.00000 -0.00000 1.92829 A36 1.89764 -0.00000 0.00000 -0.00000 -0.00000 1.89764 A37 1.89452 -0.00000 0.00000 -0.00000 -0.00000 1.89452 A38 1.89240 -0.00000 0.00000 -0.00000 -0.00000 1.89240 A39 1.98203 -0.00000 0.00000 -0.00000 -0.00000 1.98203 A40 2.15581 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.762963D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995437 7.984308 6.706316 2 9 0 -2.014304 10.796732 2.824208 3 9 0 2.463743 9.476364 0.054282 4 8 0 1.049216 8.394196 4.507368 5 7 0 1.083030 11.160039 5.095510 6 7 0 2.108693 10.875580 5.924542 7 7 0 2.700846 12.490061 4.453927 8 7 0 -0.529431 7.361493 6.476602 9 7 0 3.814981 4.264217 11.912591 10 6 0 3.051094 11.700001 5.501658 11 6 0 1.454054 12.115006 4.224476 12 6 0 -0.144471 10.404107 5.144608 13 6 0 -0.084089 9.167660 4.204842 14 6 0 -1.387651 8.322015 4.372603 15 6 0 -1.376620 7.099750 3.447387 16 6 0 -1.519681 7.874236 5.800089 17 6 0 -2.201411 7.296729 8.061962 18 6 0 -0.888167 7.035722 7.764634 19 6 0 3.016083 4.736443 11.211058 20 6 0 0.111763 6.450623 8.664182 21 6 0 -0.089847 6.417320 10.052426 22 6 0 0.857277 5.852862 10.892013 23 6 0 2.034526 5.316012 10.349378 24 6 0 2.251839 5.351006 8.964595 25 6 0 1.295137 5.914773 8.134199 26 6 0 0.062859 9.644520 2.768860 27 6 0 1.203652 9.323512 2.033390 28 6 0 1.350575 9.800497 0.738772 29 6 0 0.394182 10.599687 0.128429 30 6 0 -0.749343 10.926286 0.851620 31 6 0 -0.894015 10.448219 2.145029 32 1 0 4.024358 11.736149 5.972247 33 1 0 0.792767 12.501752 3.462267 34 1 0 0.850016 7.941963 5.352325 35 1 0 -2.242497 8.956738 4.125400 36 1 0 -2.739542 7.104427 8.979634 37 1 0 -0.985659 6.851900 10.484659 38 1 0 0.697503 5.832440 11.965098 39 1 0 3.163797 4.934599 8.549067 40 1 0 1.454541 5.937010 7.061512 41 1 0 1.972611 8.706134 2.481045 42 1 0 0.543392 10.955661 -0.885225 43 1 0 -1.529821 11.547836 0.425533 44 1 0 -0.974932 11.057085 4.874125 45 1 0 -0.276425 10.078949 6.177755 46 1 0 -0.498363 6.482900 3.651091 47 1 0 -2.273721 6.494752 3.601386 48 1 0 -1.346464 7.412743 2.400484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893170 0.000000 3 F 8.733753 5.428514 0.000000 4 O 4.621970 4.241505 4.796035 0.000000 5 N 5.414228 3.858016 5.491367 2.827886 0.000000 6 N 5.918004 5.159206 6.045149 3.047645 1.349147 7 N 7.604125 5.268395 5.338114 4.416656 2.190415 8 N 2.553793 5.229312 7.394455 2.726992 4.351597 9 N 9.344847 12.619549 13.023510 8.918717 10.074151 10 C 7.198481 5.800250 5.912990 3.990548 2.080815 11 C 6.558976 3.965867 5.037104 3.753445 1.344738 12 C 4.052452 3.005776 5.794386 2.422953 1.442429 13 C 4.016671 2.878499 4.879948 1.405044 2.474880 14 C 2.853987 2.985707 5.900310 2.441658 3.831611 15 C 3.744814 3.802981 5.648880 2.946834 5.025150 16 C 1.735287 4.200179 7.172781 2.922451 4.250534 17 C 1.714940 6.302309 9.520369 4.940258 5.874739 18 C 2.541740 6.310404 8.754517 4.026001 5.293376 19 C 8.184113 11.505266 12.134479 7.885885 9.077401 20 C 3.979965 7.583807 9.424293 4.683524 5.988103 21 C 4.700463 8.667752 10.762967 5.996096 6.959888 22 C 6.075074 9.888241 11.539797 6.874511 7.862349 23 C 6.759603 10.151822 11.112234 6.676461 7.915878 24 C 6.290311 9.249879 9.821260 5.529392 7.076778 25 C 4.973012 7.936115 8.907055 4.400218 6.065594 26 C 5.254811 2.375976 3.627872 2.357673 2.958183 27 C 6.423555 3.626433 2.351183 2.647271 3.572669 28 C 7.602496 4.082149 1.346378 4.033710 4.571772 29 C 7.848460 3.620339 2.355936 4.946551 5.045830 30 C 6.926590 2.346916 3.614131 4.796956 4.628481 31 C 5.593941 1.355652 4.073115 3.684536 3.622255 32 H 7.993291 6.874453 6.524144 4.708077 3.122816 33 H 6.729164 3.345723 4.853813 4.246177 2.133525 34 H 4.077082 4.769215 5.746979 0.978850 3.236705 35 H 2.858963 2.265116 6.244414 3.361210 4.105458 36 H 2.451050 7.214455 10.600102 6.001613 6.793119 37 H 4.426899 8.677691 11.295085 6.499800 7.202948 38 H 6.776661 10.749603 12.580355 7.893290 8.701907 39 H 7.115660 9.692851 9.658110 5.724998 7.417058 40 H 4.911201 7.321511 7.914972 3.567310 5.593140 41 H 6.561666 4.514848 2.592999 2.248544 3.694379 42 H 8.887281 4.508544 2.599758 5.991413 6.008509 43 H 7.368514 2.559789 4.514131 5.766997 5.365264 44 H 4.108689 2.313058 6.128136 3.364916 2.072395 45 H 3.472740 3.844699 6.735618 2.717703 2.046492 46 H 4.221849 4.646607 5.538225 2.604086 5.144199 47 H 3.518556 4.379307 6.626879 3.933269 5.938441 48 H 4.646073 3.475188 4.927562 3.337888 5.216113 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428688 6.389688 0.000000 9 N 9.081754 11.159636 7.616890 0.000000 10 C 1.321598 1.358164 5.709057 9.847562 0.000000 11 C 2.203397 1.322046 5.621581 11.239038 2.086615 12 C 2.430501 3.595007 3.343636 9.958971 3.466766 13 C 3.268433 4.342379 2.936233 9.932568 4.233658 14 C 4.599308 5.839095 2.466973 10.019208 5.691047 15 C 5.704437 6.833323 3.156325 10.327277 6.707235 16 C 4.710484 6.397722 1.304290 8.879952 5.968043 17 C 5.996144 8.001297 2.305012 7.760184 7.316610 18 C 5.206881 7.320629 1.376171 6.856120 6.511094 19 C 8.152276 10.289645 6.471215 1.163350 9.004978 20 C 5.574370 7.804129 2.454857 5.389467 6.796853 21 C 6.461353 8.718334 3.724408 4.831537 7.647335 22 C 7.174224 9.428685 4.867728 3.509044 8.249715 23 C 7.105875 9.309528 5.075062 2.592283 8.080168 24 C 6.307402 8.456585 4.238824 3.509303 7.276021 25 C 5.491271 7.665170 2.858264 4.832204 6.594128 26 C 3.957180 4.230310 4.394357 11.253173 4.541226 27 C 4.285917 4.257655 5.157056 11.402373 4.592344 28 C 5.350025 4.781147 6.511977 12.711330 5.402311 29 C 6.050669 5.253964 7.185976 13.809653 6.094379 30 C 5.822842 5.227409 6.663073 13.695302 6.055147 31 C 4.845990 4.735309 5.331353 12.482860 5.328959 32 H 2.100625 2.150666 6.334744 9.547842 1.081667 33 H 3.230928 2.150416 6.103826 12.181902 3.146738 34 H 3.243117 4.991782 1.871849 8.084177 4.357740 35 H 5.084460 6.085141 3.317764 10.924886 6.118962 36 H 6.860070 8.892969 3.349006 7.722098 8.169889 37 H 6.823465 9.041510 4.065999 5.637485 8.039264 38 H 7.994562 10.234989 5.828118 3.490093 9.041224 39 H 6.580018 8.606365 4.881071 3.490951 7.420922 40 H 5.109803 7.162071 2.511457 5.648264 6.180145 41 H 4.072185 4.329052 4.902321 10.586738 4.387536 42 H 6.987812 5.959491 8.262294 14.807526 6.901803 43 H 6.627957 5.917287 7.425745 14.614052 6.839224 44 H 3.262678 3.967535 4.052629 10.891572 4.125049 45 H 2.527356 4.201094 2.745521 9.134498 3.762619 46 H 5.591150 6.853136 2.959122 9.580181 6.575819 47 H 6.617723 7.836892 3.472845 10.541523 7.685006 48 H 6.028958 6.810029 4.157512 11.270932 6.880144 11 12 13 14 15 11 C 0.000000 12 C 2.515770 0.000000 13 C 3.324623 1.554222 0.000000 14 C 4.741731 2.544916 1.562861 0.000000 15 C 5.811142 3.913761 2.553552 1.532996 0.000000 16 C 5.413852 2.953152 2.505730 1.501884 2.481029 17 C 7.162718 4.732627 4.781298 3.914689 4.691843 18 C 6.619505 4.331701 4.226562 3.661955 4.345263 19 C 10.280830 8.883318 8.850639 8.888963 9.227982 20 C 7.321064 5.299349 5.225549 4.916097 5.463662 21 C 8.295316 6.323301 6.462093 6.129645 6.763730 22 C 9.166604 7.399324 7.522786 7.323874 7.871943 23 C 9.169389 7.597787 7.555067 7.514598 7.902855 24 C 8.298005 6.772623 6.532890 6.569564 6.831062 25 C 7.331717 5.582494 5.284258 5.209776 5.523465 26 C 3.187089 2.502825 1.520208 2.534757 3.001392 27 C 3.557527 3.558763 2.529381 3.631772 3.688130 28 C 4.185426 4.691577 3.804258 4.784194 4.697682 29 C 4.494120 5.048806 4.347020 5.135730 5.138168 30 C 4.200496 4.366725 3.844402 4.425719 4.666247 31 C 3.551859 3.092125 2.557076 3.118735 3.625091 32 H 3.131246 4.454038 5.157537 6.595833 7.552594 33 H 1.080664 2.847596 3.526537 4.801369 5.821348 34 H 4.364767 2.663513 1.921355 2.472135 3.048938 35 H 4.863020 2.745064 2.170144 1.093044 2.158205 36 H 8.081069 5.685922 5.840120 4.953268 5.697661 37 H 8.534774 6.468533 6.753642 6.299212 7.052481 38 H 9.998012 8.253977 8.482697 8.257835 8.857735 39 H 8.554739 7.242272 6.880397 7.045078 7.164525 40 H 6.798265 5.117256 4.578760 4.582198 4.735962 41 H 3.863789 3.802593 2.722958 3.875165 3.838181 42 H 5.318123 6.093953 5.431341 6.189489 6.109502 43 H 4.863862 5.049453 4.694524 5.099558 5.379641 44 H 2.727859 1.090508 2.193505 2.811133 4.225806 45 H 3.309892 1.091115 2.181703 2.753219 4.188194 46 H 5.988432 4.210902 2.772400 2.166508 1.092399 47 H 6.772872 4.711506 3.507575 2.172276 1.092945 48 H 5.768979 4.233587 2.815853 2.172032 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726415 6.610152 5.692775 0.000000 20 C 3.590448 2.535614 1.466761 4.226117 0.000000 21 C 4.716927 3.032163 2.500745 3.716797 1.403202 22 C 5.971898 4.410160 3.771767 2.451250 2.424116 23 C 6.314501 5.205638 4.263852 1.428933 2.797185 24 C 5.532192 4.942876 3.760028 2.451194 2.424733 25 C 4.148586 3.760435 2.481918 3.717147 1.402993 26 C 3.850544 6.217393 5.715596 10.202032 6.705087 27 C 4.868775 7.214291 6.515892 10.419006 7.308428 28 C 6.129093 8.515549 7.875194 11.751056 8.693011 29 C 6.577133 8.977058 8.523960 12.809241 9.494923 30 C 5.864792 8.201904 7.933822 12.641620 9.044844 31 C 4.514013 6.830174 6.574582 11.406408 7.713088 32 H 6.758726 7.926889 7.031327 8.801003 7.105752 33 H 5.676860 7.564031 7.156353 11.193164 8.008736 34 H 2.412581 4.131546 3.108341 7.020823 3.706415 35 H 2.121051 4.272452 4.332268 9.781110 5.694181 36 H 3.491443 1.081058 2.215521 6.611643 2.942262 37 H 4.824474 2.746887 2.727972 4.584403 2.163214 38 H 6.862374 5.077629 4.648240 2.673125 3.409001 39 H 6.175218 5.882380 4.631248 2.673439 3.409764 40 H 3.766966 4.026875 2.681385 4.593311 2.152999 41 H 4.889194 7.110241 6.236236 9.646782 6.839684 42 H 7.644925 10.048577 9.603924 13.824360 10.567538 43 H 6.510092 8.765728 8.639057 13.542078 9.826074 44 H 3.359269 5.080043 4.953174 9.799767 6.063410 45 H 2.559117 3.872539 3.486207 8.044695 4.415627 46 H 2.756284 4.797758 4.168789 8.517895 5.050186 47 H 2.702932 4.532674 4.420978 9.432963 5.596819 48 H 3.435156 5.726843 5.396878 10.189240 6.502770 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403059 0.000000 24 C 2.793546 2.431379 1.402168 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967965 8.999632 8.949173 7.849396 6.649540 27 C 8.626936 9.520535 9.268552 8.057363 6.989116 28 C 10.013234 10.904836 10.627423 9.395446 8.354296 29 C 10.780176 11.772915 11.622208 10.444010 9.319468 30 C 10.267451 11.363554 11.376841 10.291317 9.073650 31 C 8.911889 10.034643 10.110748 9.076588 7.823981 32 H 7.865398 8.297443 8.021026 7.270902 6.783148 33 H 9.012742 9.970608 10.030410 9.139894 8.091206 34 H 5.029794 5.920518 5.767947 4.661186 3.470800 35 H 6.797955 8.064099 8.383657 7.524505 6.151331 36 H 2.940048 4.261539 5.278858 5.290425 4.290532 37 H 1.085433 2.135516 3.390984 3.878747 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144950 1.084695 41 H 8.174241 8.951509 8.567813 7.305564 6.341043 42 H 11.858741 12.839019 12.658808 11.460798 10.359811 43 H 11.003308 12.152290 12.248383 11.207909 9.956672 44 H 7.008966 8.164307 8.484995 7.726793 6.498051 45 H 5.334362 6.431898 6.740067 6.042519 4.861876 46 H 6.414692 7.393623 7.255632 6.089180 4.861858 47 H 6.811110 7.960428 8.092330 7.110053 5.798234 48 H 7.818067 8.910430 8.888885 7.764412 6.488255 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507274 5.412189 6.187498 6.972799 7.047334 33 H 3.029415 3.508807 3.876256 3.858911 3.416969 34 H 3.192586 3.612349 4.998958 5.878807 5.632094 35 H 2.761867 4.048083 5.009126 5.062324 4.101983 36 H 7.271811 8.289959 9.586952 10.019026 9.199572 37 H 8.272344 9.073362 10.446747 11.099611 10.461927 38 H 9.975245 10.539573 11.924863 12.764222 12.310566 39 H 8.075269 8.096837 9.378990 10.520035 10.510170 40 H 5.840314 6.067400 7.410423 8.422146 8.265152 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383488 2.165420 1.084906 44 H 2.739432 3.977597 4.907967 4.960374 4.030948 45 H 3.453173 4.465095 5.683942 6.108619 5.413811 46 H 3.330037 3.685497 4.786086 5.491240 5.257729 47 H 4.009208 4.748960 5.679615 6.002468 5.433548 48 H 2.665093 3.207629 3.966947 4.283537 3.885938 31 32 33 34 35 31 C 0.000000 32 H 6.363706 0.000000 33 H 2.966032 4.162851 0.000000 34 H 4.428285 4.985639 4.936322 0.000000 35 H 2.822195 7.099961 4.713778 3.478326 0.000000 36 H 7.829351 8.731985 8.488207 5.171437 5.219358 37 H 9.082474 8.325744 9.186817 5.558668 6.815436 38 H 10.966864 9.046325 10.806800 6.942774 8.936762 39 H 9.374303 7.324046 9.421206 4.961551 8.060673 40 H 7.073791 6.435874 7.515873 2.703073 5.604249 41 H 3.371248 5.057583 4.094087 3.176229 4.531428 42 H 3.392062 7.729891 4.620961 6.934222 6.071510 43 H 2.137773 7.851777 3.940320 6.552803 4.572823 44 H 2.797361 5.163323 2.684244 3.641853 2.564911 45 H 4.096420 4.613598 3.793023 2.552824 3.055644 46 H 4.260108 7.310225 6.158673 2.615567 3.063796 47 H 4.433336 8.529890 6.745869 3.862375 2.517327 48 H 3.079623 7.764989 5.621539 3.717252 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324860 0.000000 38 H 4.726968 2.462526 0.000000 39 H 6.304201 4.963924 4.307898 0.000000 40 H 4.757351 4.302271 4.962782 2.477742 0.000000 41 H 8.185445 8.731975 9.991561 7.243224 5.377464 42 H 11.087160 12.184134 13.834810 11.494590 9.442864 43 H 9.714934 11.114582 13.068599 11.478535 9.188253 44 H 5.965950 7.011547 8.965258 8.253431 6.074715 45 H 4.771295 5.428285 7.243943 6.627412 4.575252 46 H 5.813996 6.860851 8.424720 6.308631 3.967720 47 H 5.432701 7.011855 8.900478 7.515333 5.116980 48 H 6.732083 8.111635 9.907422 8.018025 5.634589 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465626 5.956988 4.509845 0.000000 45 H 4.539653 7.164246 6.067675 1.773165 0.000000 46 H 3.523846 6.455154 6.092759 4.758792 4.400552 47 H 4.916982 6.925714 6.014407 4.911374 4.844928 48 H 3.563090 5.188420 4.586179 4.420199 4.745673 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327058 0.0737500 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8659921216 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8115856504 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.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 3.44D-15 for 3446. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 3594 3347. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 214. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 2789 2670. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000337 -0.000003006 -0.000001836 2 9 -0.000000385 -0.000001646 -0.000000895 3 9 0.000002210 0.000002594 0.000001229 4 8 0.000000694 0.000000671 0.000000469 5 7 -0.000002157 0.000000860 0.000001016 6 7 -0.000002260 0.000001431 0.000001108 7 7 -0.000002682 0.000002342 0.000001951 8 7 0.000000320 -0.000000865 -0.000000708 9 7 0.000000102 0.000001984 0.000001203 10 6 -0.000002721 0.000002231 0.000002020 11 6 -0.000002468 0.000000738 0.000001059 12 6 -0.000001362 -0.000000326 -0.000000025 13 6 0.000000032 -0.000000074 -0.000000210 14 6 0.000000803 -0.000001233 -0.000001003 15 6 0.000002281 -0.000001111 -0.000001132 16 6 0.000000588 -0.000001724 -0.000000975 17 6 -0.000000357 -0.000002546 -0.000001586 18 6 0.000000100 -0.000001368 -0.000000917 19 6 0.000000130 0.000001399 0.000000914 20 6 0.000000017 -0.000000673 -0.000000496 21 6 -0.000000694 -0.000001067 -0.000000572 22 6 -0.000000675 -0.000000399 -0.000000131 23 6 0.000000094 0.000000690 0.000000406 24 6 0.000000788 0.000001120 0.000000575 25 6 0.000000736 0.000000439 0.000000136 26 6 0.000000443 0.000000193 -0.000000017 27 6 0.000001175 0.000001250 0.000000623 28 6 0.000001358 0.000001607 0.000000830 29 6 0.000001163 0.000000867 0.000000273 30 6 0.000000438 -0.000000232 -0.000000159 31 6 0.000000104 -0.000000545 -0.000000290 32 1 -0.000002975 0.000003079 0.000002490 33 1 -0.000002300 0.000000740 0.000000813 34 1 0.000000602 0.000000414 0.000000222 35 1 0.000000332 -0.000001956 -0.000001343 36 1 -0.000000729 -0.000003141 -0.000001869 37 1 -0.000001305 -0.000001911 -0.000000949 38 1 -0.000001242 -0.000000696 -0.000000208 39 1 0.000001383 0.000001950 0.000000984 40 1 0.000001349 0.000000720 0.000000223 41 1 0.000001442 0.000001857 0.000000887 42 1 0.000001360 0.000001145 0.000000473 43 1 0.000000148 -0.000000814 -0.000000551 44 1 -0.000001876 -0.000001009 -0.000000350 45 1 -0.000001708 -0.000000646 -0.000000133 46 1 0.000002714 -0.000000429 -0.000000756 47 1 0.000002725 -0.000001936 -0.000001715 48 1 0.000002599 -0.000000968 -0.000001079 ------------------------------------------------------------------- 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 0.000000258 RMS 0.000000052 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= -4.55D-13 DEPred=-1.76D-11 R= 2.58D-02 Trust test= 2.58D-02 RLast= 7.96D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00226 0.00281 0.00318 0.00438 0.00722 Eigenvalues --- 0.00865 0.00957 0.01479 0.01581 0.01654 Eigenvalues --- 0.01810 0.01898 0.02044 0.02064 0.02125 Eigenvalues --- 0.02138 0.02153 0.02170 0.02180 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02225 0.02234 Eigenvalues --- 0.02237 0.02242 0.02260 0.02287 0.02411 Eigenvalues --- 0.02483 0.02536 0.02711 0.03251 0.04674 Eigenvalues --- 0.04751 0.04896 0.05236 0.05470 0.05556 Eigenvalues --- 0.05636 0.05987 0.06062 0.06744 0.07205 Eigenvalues --- 0.07316 0.08455 0.08501 0.09339 0.12676 Eigenvalues --- 0.15212 0.15681 0.15744 0.15927 0.15985 Eigenvalues --- 0.15998 0.16001 0.16003 0.16007 0.16015 Eigenvalues --- 0.16019 0.16092 0.16198 0.16960 0.18522 Eigenvalues --- 0.19262 0.20545 0.21186 0.22013 0.22102 Eigenvalues --- 0.22543 0.22947 0.23392 0.23636 0.23980 Eigenvalues --- 0.24280 0.24734 0.24970 0.24988 0.25042 Eigenvalues --- 0.25234 0.25346 0.25826 0.25973 0.26917 Eigenvalues --- 0.27392 0.28705 0.29600 0.30146 0.30550 Eigenvalues --- 0.31766 0.33484 0.34392 0.34464 0.34578 Eigenvalues --- 0.34605 0.34763 0.34894 0.34956 0.35296 Eigenvalues --- 0.35361 0.35390 0.35421 0.35438 0.35458 Eigenvalues --- 0.35653 0.35913 0.35969 0.36552 0.37238 Eigenvalues --- 0.40757 0.41347 0.42037 0.42303 0.42608 Eigenvalues --- 0.42993 0.43775 0.45372 0.46220 0.46452 Eigenvalues --- 0.46757 0.47009 0.47166 0.47342 0.47772 Eigenvalues --- 0.48107 0.48426 0.49589 0.51465 0.52398 Eigenvalues --- 0.52597 0.54154 0.54700 0.56145 0.59419 Eigenvalues --- 0.64148 0.67466 1.25917 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-4.30352045D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25966029D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002626 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 0.00000 0.00000 0.00000 0.00000 3.27922 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56181 -0.00000 0.00000 0.00000 0.00000 2.56181 R4 2.54428 0.00000 0.00000 -0.00000 -0.00000 2.54428 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.84976 0.00000 0.00000 -0.00000 -0.00000 1.84976 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54119 -0.00000 0.00000 0.00000 0.00000 2.54119 R9 2.72580 -0.00000 0.00000 -0.00000 -0.00000 2.72580 R10 2.49746 -0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49830 0.00000 0.00000 0.00000 0.00000 2.49830 R13 2.46475 -0.00000 0.00000 -0.00000 -0.00000 2.46475 R14 2.60059 -0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19841 -0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 0.00000 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2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65140 -0.00000 0.00000 0.00000 0.00000 2.65140 R38 2.05055 0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64971 -0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 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 1.56443 -0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85047 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.00010 D121 3.13079 -0.00000 0.00000 0.00000 0.00000 3.13079 D122 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.359450D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995442 7.984300 6.706313 2 9 0 -2.014303 10.796743 2.824215 3 9 0 2.463721 9.476346 0.054265 4 8 0 1.049215 8.394200 4.507366 5 7 0 1.083041 11.160033 5.095514 6 7 0 2.108689 10.875574 5.924564 7 7 0 2.700879 12.490030 4.453936 8 7 0 -0.529430 7.361502 6.476603 9 7 0 3.814988 4.264237 11.912595 10 6 0 3.051105 11.699981 5.501682 11 6 0 1.454087 12.114982 4.224470 12 6 0 -0.144468 10.404112 5.144605 13 6 0 -0.084090 9.167664 4.204840 14 6 0 -1.387653 8.322022 4.372604 15 6 0 -1.376628 7.099757 3.447387 16 6 0 -1.519682 7.874241 5.800090 17 6 0 -2.201415 7.296719 8.061958 18 6 0 -0.888168 7.035722 7.764633 19 6 0 3.016088 4.736459 11.211061 20 6 0 0.111763 6.450626 8.664182 21 6 0 -0.089866 6.417286 10.052422 22 6 0 0.857260 5.852833 10.892010 23 6 0 2.034530 5.316024 10.349379 24 6 0 2.251862 5.351055 8.964601 25 6 0 1.295157 5.914817 8.134204 26 6 0 0.062855 9.644522 2.768857 27 6 0 1.203642 9.323506 2.033381 28 6 0 1.350559 9.800487 0.738761 29 6 0 0.394167 10.599681 0.128422 30 6 0 -0.749352 10.926288 0.851619 31 6 0 -0.894019 10.448224 2.145030 32 1 0 4.024361 11.736125 5.972286 33 1 0 0.792816 12.501725 3.462246 34 1 0 0.850015 7.941969 5.352324 35 1 0 -2.242498 8.956747 4.125403 36 1 0 -2.739549 7.104412 8.979627 37 1 0 -0.985695 6.851834 10.484653 38 1 0 0.697471 5.832382 11.965092 39 1 0 3.163836 4.934679 8.549076 40 1 0 1.454577 5.937081 7.061520 41 1 0 1.972600 8.706125 2.481032 42 1 0 0.543373 10.955652 -0.885234 43 1 0 -1.529830 11.547841 0.425536 44 1 0 -0.974923 11.057097 4.874118 45 1 0 -0.276429 10.078955 6.177751 46 1 0 -0.498371 6.482906 3.651088 47 1 0 -2.273729 6.494761 3.601390 48 1 0 -1.346475 7.412751 2.400484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893174 0.000000 3 F 8.733751 5.428514 0.000000 4 O 4.621973 4.241503 4.796038 0.000000 5 N 5.414238 3.858019 5.491382 2.827878 0.000000 6 N 5.918002 5.159209 6.045188 3.047647 1.349147 7 N 7.604136 5.268411 5.338131 4.416637 2.190415 8 N 2.553793 5.229309 7.394455 2.726991 4.351587 9 N 9.344848 12.619545 13.023517 8.918717 10.074132 10 C 7.198482 5.800261 5.913031 3.990541 2.080815 11 C 6.558993 3.965879 5.037100 3.753422 1.344738 12 C 4.052465 3.005770 5.794390 2.422953 1.442429 13 C 4.016676 2.878496 4.879949 1.405045 2.474879 14 C 2.853986 2.985706 5.900305 2.441658 3.831609 15 C 3.744806 3.802982 5.648870 2.946837 5.025149 16 C 1.735287 4.200178 7.172778 2.922451 4.250531 17 C 1.714940 6.302311 9.520369 4.940261 5.874745 18 C 2.541740 6.310403 8.754518 4.026003 5.293373 19 C 8.184114 11.505262 12.134486 7.885885 9.077383 20 C 3.979965 7.583805 9.424297 4.683526 5.988095 21 C 4.700463 8.667761 10.762983 5.996110 6.959906 22 C 6.075074 9.888247 11.539813 6.874523 7.862361 23 C 6.759604 10.151819 11.112240 6.676461 7.915862 24 C 6.290313 9.249866 9.821252 5.529379 7.076736 25 C 4.973014 7.936102 8.907045 4.400202 6.065552 26 C 5.254814 2.375976 3.627872 2.357674 2.958189 27 C 6.423556 3.626432 2.351183 2.647274 3.572679 28 C 7.602495 4.082149 1.346378 4.033713 4.571786 29 C 7.848459 3.620339 2.355936 4.946553 5.045844 30 C 6.926591 2.346917 3.614131 4.796958 4.628492 31 C 5.593943 1.355652 4.073115 3.684536 3.622263 32 H 7.993286 6.874464 6.524199 4.708074 3.122816 33 H 6.729190 3.345738 4.853780 4.246149 2.133525 34 H 4.077084 4.769212 5.746982 0.978850 3.236693 35 H 2.858964 2.265115 6.244410 3.361210 4.105459 36 H 2.451049 7.214457 10.600103 6.001616 6.793128 37 H 4.426897 8.677711 11.295112 6.499824 7.202991 38 H 6.776659 10.749616 12.580379 7.893308 8.701933 39 H 7.115663 9.692830 9.658091 5.724974 7.416996 40 H 4.911206 7.321488 7.914948 3.567275 5.593071 41 H 6.561666 4.514848 2.592999 2.248548 3.694387 42 H 8.887279 4.508544 2.599758 5.991415 6.008524 43 H 7.368515 2.559790 4.514131 5.766998 5.365275 44 H 4.108712 2.313050 6.128135 3.364916 2.072396 45 H 3.472749 3.844688 6.735625 2.717704 2.046491 46 H 4.221842 4.646607 5.538214 2.604088 5.144195 47 H 3.518542 4.379309 6.626869 3.933270 5.938440 48 H 4.646065 3.475189 4.927552 3.337892 5.216115 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428671 6.389670 0.000000 9 N 9.081726 11.159593 7.616890 0.000000 10 C 1.321598 1.358164 5.709037 9.847518 0.000000 11 C 2.203397 1.322046 5.621568 11.239009 2.086615 12 C 2.430500 3.595007 3.343635 9.958968 3.466765 13 C 3.268438 4.342375 2.936232 9.932568 4.233660 14 C 4.599306 5.839093 2.466974 10.019210 5.691045 15 C 5.704439 6.833319 3.156328 10.327284 6.707235 16 C 4.710474 6.397716 1.304290 8.879952 5.968033 17 C 5.996137 8.001300 2.305012 7.760185 7.316604 18 C 5.206867 7.320618 1.376171 6.856121 6.511077 19 C 8.152249 10.289605 6.471216 1.163350 9.004936 20 C 5.574351 7.804108 2.454857 5.389468 6.796827 21 C 6.461361 8.718344 3.724411 4.831537 7.647339 22 C 7.174226 9.428686 4.867731 3.509043 8.249711 23 C 7.105849 9.309492 5.075063 2.592283 8.080130 24 C 6.307347 8.456517 4.238822 3.509303 7.275950 25 C 5.491216 7.665107 2.858261 4.832204 6.594062 26 C 3.957198 4.230317 4.394356 11.253173 4.541243 27 C 4.285946 4.257662 5.157056 11.402377 4.592371 28 C 5.350059 4.781165 6.511977 12.711335 5.402347 29 C 6.050699 5.253990 7.185975 13.809656 6.094416 30 C 5.822864 5.227434 6.663071 13.695303 6.055176 31 C 4.846005 4.735326 5.331352 12.482859 5.328979 32 H 2.100625 2.150666 6.334721 9.547787 1.081667 33 H 3.230928 2.150416 6.103817 12.181877 3.146738 34 H 3.243109 4.991759 1.871848 8.084178 4.357724 35 H 5.084458 6.085146 3.317764 10.924887 6.118963 36 H 6.860065 8.892976 3.349007 7.722101 8.169885 37 H 6.823497 9.041551 4.066006 5.637484 8.039296 38 H 7.994580 10.235009 5.828122 3.490093 9.041238 39 H 6.579941 8.606267 4.881068 3.490952 7.420824 40 H 5.109721 7.161977 2.511451 5.648263 6.180050 41 H 4.072216 4.329051 4.902321 10.586743 4.387559 42 H 6.987845 5.959521 8.262292 14.807530 6.901844 43 H 6.627977 5.917316 7.425743 14.614051 6.839252 44 H 3.262675 3.967539 4.052634 10.891572 4.125049 45 H 2.527349 4.201094 2.745519 9.134499 3.762615 46 H 5.591152 6.853124 2.959127 9.580191 6.575815 47 H 6.617722 7.836888 3.472847 10.541529 7.685003 48 H 6.028967 6.810030 4.157516 11.270940 6.880151 11 12 13 14 15 11 C 0.000000 12 C 2.515771 0.000000 13 C 3.324614 1.554222 0.000000 14 C 4.741728 2.544915 1.562860 0.000000 15 C 5.811135 3.913761 2.553552 1.532997 0.000000 16 C 5.413849 2.953154 2.505731 1.501884 2.481028 17 C 7.162728 4.732639 4.781303 3.914689 4.691837 18 C 6.619501 4.331707 4.226564 3.661955 4.345263 19 C 10.280803 8.883316 8.850640 8.888965 9.227988 20 C 7.321053 5.299352 5.225551 4.916097 5.463664 21 C 8.295334 6.323325 6.462107 6.129650 6.763728 22 C 9.166614 7.399342 7.522798 7.323878 7.871943 23 C 9.169366 7.597786 7.555068 7.514600 7.902860 24 C 8.297951 6.772603 6.532879 6.569562 6.831072 25 C 7.331667 5.582472 5.284245 5.209774 5.523475 26 C 3.187085 2.502826 1.520208 2.534755 3.001389 27 C 3.557518 3.558767 2.529382 3.631769 3.688124 28 C 4.185424 4.691581 3.804259 4.784191 4.697674 29 C 4.494127 5.048808 4.347020 5.135727 5.138161 30 C 4.200507 4.366724 3.844401 4.425717 4.666243 31 C 3.551867 3.092123 2.557075 3.118733 3.625089 32 H 3.131246 4.454038 5.157541 6.595831 7.552596 33 H 1.080664 2.847597 3.526524 4.801366 5.821336 34 H 4.364745 2.663511 1.921354 2.472135 3.048942 35 H 4.863024 2.745063 2.170143 1.093044 2.158205 36 H 8.081084 5.685936 5.840125 4.953267 5.697653 37 H 8.534821 6.468575 6.753667 6.299220 7.052476 38 H 9.998038 8.254007 8.482716 8.257841 8.857733 39 H 8.554660 7.242237 6.880376 7.045074 7.164538 40 H 6.798185 5.117214 4.578732 4.582192 4.735978 41 H 3.863773 3.802599 2.722959 3.875162 3.838174 42 H 5.318132 6.093954 5.431341 6.189485 6.109495 43 H 4.863878 5.049451 4.694523 5.099556 5.379638 44 H 2.727866 1.090508 2.193506 2.811138 4.225809 45 H 3.309894 1.091115 2.181702 2.753214 4.188191 46 H 5.988417 4.210902 2.772399 2.166508 1.092399 47 H 6.772867 4.711506 3.507575 2.172276 1.092945 48 H 5.768973 4.233587 2.815854 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726416 6.610153 5.692775 0.000000 20 C 3.590448 2.535615 1.466761 4.226117 0.000000 21 C 4.716929 3.032160 2.500745 3.716796 1.403202 22 C 5.971900 4.410158 3.771767 2.451249 2.424116 23 C 6.314502 5.205640 4.263852 1.428932 2.797185 24 C 5.532191 4.942879 3.760028 2.451194 2.424734 25 C 4.148584 3.760438 2.481919 3.717147 1.402993 26 C 3.850544 6.217396 5.715598 10.202033 6.705089 27 C 4.868773 7.214293 6.515894 10.419010 7.308431 28 C 6.129091 8.515550 7.875195 11.751061 8.693013 29 C 6.577131 8.977059 8.523960 12.809244 9.494925 30 C 5.864790 8.201905 7.933823 12.641620 9.044845 31 C 4.514012 6.830176 6.574583 11.406407 7.713088 32 H 6.758714 7.926875 7.031304 8.800949 7.105719 33 H 5.676862 7.564050 7.156355 11.193142 8.008730 34 H 2.412580 4.131548 3.108343 7.020823 3.706416 35 H 2.121051 4.272452 4.332268 9.781110 5.694181 36 H 3.491442 1.081058 2.215522 6.611646 2.942264 37 H 4.824479 2.746881 2.727973 4.584403 2.163215 38 H 6.862376 5.077626 4.648240 2.673125 3.409001 39 H 6.175216 5.882384 4.631249 2.673440 3.409764 40 H 3.766963 4.026881 2.681387 4.593311 2.152999 41 H 4.889193 7.110243 6.236239 9.646788 6.839688 42 H 7.644923 10.048577 9.603924 13.824364 10.567540 43 H 6.510090 8.765729 8.639057 13.542077 9.826074 44 H 3.359279 5.080063 4.953186 9.799769 6.063418 45 H 2.559114 3.872550 3.486213 8.044696 4.415631 46 H 2.756284 4.797753 4.168789 8.517904 5.050190 47 H 2.702930 4.532662 4.420974 9.432968 5.596819 48 H 3.435156 5.726838 5.396878 10.189248 6.502773 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411228 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967979 8.999644 8.949174 7.849385 6.649528 27 C 8.626952 9.520549 9.268555 8.057353 6.989104 28 C 10.013249 10.904851 10.627428 9.395437 8.354285 29 C 10.780190 11.772928 11.622211 10.444001 9.319457 30 C 10.267463 11.363565 11.376841 10.291306 9.073638 31 C 8.911901 10.034653 10.110748 9.076577 7.823968 32 H 7.865394 8.297430 8.020978 7.270820 6.783073 33 H 9.012765 9.970622 10.030392 9.139847 8.091161 34 H 5.029806 5.920528 5.767948 4.661175 3.470786 35 H 6.797959 8.064103 8.383658 7.524502 6.151328 36 H 2.940043 4.261536 5.278861 5.290432 4.290539 37 H 1.085433 2.135515 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144949 1.084694 41 H 8.174258 8.951525 8.567818 7.305555 6.341031 42 H 11.858756 12.839033 12.658811 11.460789 10.359800 43 H 11.003319 12.152300 12.248383 11.207898 9.956660 44 H 7.008994 8.164329 8.484999 7.726778 6.498035 45 H 5.334388 6.431920 6.740069 6.042501 4.861855 46 H 6.414691 7.393624 7.255640 6.089194 4.861872 47 H 6.811099 7.960421 8.092334 7.110068 5.798248 48 H 7.818067 8.910432 8.888892 7.764422 6.488264 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507295 5.412224 6.187544 6.972845 7.047369 33 H 3.029396 3.508776 3.876227 3.858895 3.416966 34 H 3.192587 3.612351 4.998960 5.878808 5.632094 35 H 2.761866 4.048080 5.009122 5.062321 4.101980 36 H 7.271814 8.289961 9.586953 10.019027 9.199573 37 H 8.272368 9.073388 10.446773 11.099635 10.461950 38 H 9.975264 10.539594 11.924886 12.764243 12.310584 39 H 8.075248 8.096817 9.378970 10.520016 10.510151 40 H 5.840288 6.067373 7.410398 8.422123 8.265129 41 H 2.147221 1.082981 2.149436 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383489 2.165421 1.084906 44 H 2.739430 3.977596 4.907964 4.960370 4.030942 45 H 3.453173 4.465100 5.683946 6.108619 5.413808 46 H 3.330033 3.685489 4.786077 5.491232 5.257724 47 H 4.009205 4.748953 5.679607 6.002461 5.433544 48 H 2.665091 3.207623 3.966938 4.283529 3.885934 31 32 33 34 35 31 C 0.000000 32 H 6.363729 0.000000 33 H 2.966030 4.162851 0.000000 34 H 4.428285 4.985624 4.936298 0.000000 35 H 2.822194 7.099961 4.713786 3.478326 0.000000 36 H 7.829353 8.731973 8.488232 5.171440 5.219358 37 H 9.082497 8.325769 9.186870 5.558689 6.815444 38 H 10.966880 9.046332 10.806832 6.942790 8.936767 39 H 9.374283 7.323935 9.421133 4.961530 8.060668 40 H 7.073768 6.435771 7.515800 2.703039 5.604242 41 H 3.371248 5.057616 4.094051 3.176232 4.531426 42 H 3.392061 7.729942 4.620947 6.934223 6.071506 43 H 2.137773 7.851810 3.940328 6.552803 4.572820 44 H 2.797355 5.163322 2.684256 3.641854 2.564915 45 H 4.096415 4.613592 3.793028 2.552824 3.055636 46 H 4.260105 7.310224 6.158652 2.615572 3.063796 47 H 4.433334 8.529888 6.745863 3.862378 2.517328 48 H 3.079622 7.765000 5.621526 3.717258 2.482363 36 37 38 39 40 36 H 0.000000 37 H 2.324845 0.000000 38 H 4.726962 2.462525 0.000000 39 H 6.304210 4.963924 4.307899 0.000000 40 H 4.757361 4.302272 4.962781 2.477741 0.000000 41 H 8.185448 8.732002 9.991584 7.243204 5.377436 42 H 11.087160 12.184158 13.834831 11.494571 9.442841 43 H 9.714935 11.114604 13.068615 11.478516 9.188232 44 H 5.965972 7.011594 8.965292 8.253401 6.074682 45 H 4.771307 5.428331 7.243976 6.627381 4.575210 46 H 5.813990 6.860846 8.424719 6.308649 3.967742 47 H 5.432687 7.011836 8.900465 7.515355 5.117008 48 H 6.732076 8.111633 9.907422 8.018038 5.634603 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465627 5.956984 4.509838 0.000000 45 H 4.539661 7.164247 6.067670 1.773165 0.000000 46 H 3.523837 6.455145 6.092755 4.758794 4.400551 47 H 4.916975 6.925706 6.014404 4.911379 4.844924 48 H 3.563083 5.188412 4.586176 4.420201 4.745670 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327057 0.0737501 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8660415224 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8116350631 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.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 4.00D-15 for 2745. Iteration 1 A*A^-1 deviation from orthogonality is 3.05D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2745. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2428 95. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000175 -0.000003026 -0.000001894 2 9 -0.000000510 -0.000001559 -0.000001030 3 9 0.000002179 0.000002628 0.000001249 4 8 0.000000610 0.000000837 0.000000065 5 7 -0.000001973 0.000000872 0.000000510 6 7 -0.000002048 0.000001481 0.000001514 7 7 -0.000002954 0.000002061 0.000001610 8 7 0.000000268 -0.000000800 -0.000000617 9 7 0.000000077 0.000002002 0.000001190 10 6 -0.000002743 0.000002133 0.000002139 11 6 -0.000002506 0.000001320 0.000001377 12 6 -0.000001482 -0.000000602 -0.000000039 13 6 0.000000202 -0.000000066 -0.000000168 14 6 0.000000721 -0.000001382 -0.000000871 15 6 0.000002317 -0.000001043 -0.000001022 16 6 0.000000375 -0.000001725 -0.000001224 17 6 -0.000000420 -0.000002497 -0.000001632 18 6 0.000000079 -0.000001470 -0.000000806 19 6 0.000000214 0.000001340 0.000000943 20 6 0.000000037 -0.000000668 -0.000000344 21 6 -0.000000706 -0.000001027 -0.000000688 22 6 -0.000000499 -0.000000440 -0.000000162 23 6 -0.000000103 0.000000783 0.000000480 24 6 0.000000763 0.000001094 0.000000522 25 6 0.000000770 0.000000381 0.000000155 26 6 0.000000547 0.000000126 0.000000122 27 6 0.000001258 0.000001250 0.000000541 28 6 0.000001290 0.000001585 0.000000910 29 6 0.000001179 0.000000870 0.000000300 30 6 0.000000531 -0.000000230 -0.000000268 31 6 0.000000031 -0.000000515 -0.000000336 32 1 -0.000002966 0.000003081 0.000002466 33 1 -0.000002247 0.000000690 0.000000924 34 1 0.000000566 0.000000364 0.000000332 35 1 0.000000345 -0.000001992 -0.000001313 36 1 -0.000000634 -0.000003159 -0.000001845 37 1 -0.000001303 -0.000001860 -0.000000964 38 1 -0.000001221 -0.000000676 -0.000000220 39 1 0.000001371 0.000001916 0.000001003 40 1 0.000001314 0.000000703 0.000000196 41 1 0.000001455 0.000001831 0.000000929 42 1 0.000001348 0.000001137 0.000000518 43 1 0.000000138 -0.000000818 -0.000000548 44 1 -0.000001810 -0.000001005 -0.000000364 45 1 -0.000001692 -0.000000544 -0.000000034 46 1 0.000002700 -0.000000440 -0.000000771 47 1 0.000002708 -0.000001976 -0.000001744 48 1 0.000002598 -0.000000966 -0.000001091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003159 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 0.000000322 RMS 0.000000063 Search for a local minimum. Step number 38 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 38 DE= -3.77D-11 DEPred=-1.36D-11 R= 2.78D+00 Trust test= 2.78D+00 RLast= 8.23D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00231 0.00300 0.00330 0.00463 0.00652 Eigenvalues --- 0.00872 0.00964 0.01501 0.01577 0.01652 Eigenvalues --- 0.01809 0.01899 0.02044 0.02064 0.02125 Eigenvalues --- 0.02137 0.02156 0.02170 0.02180 0.02192 Eigenvalues --- 0.02197 0.02204 0.02216 0.02225 0.02234 Eigenvalues --- 0.02238 0.02241 0.02269 0.02288 0.02420 Eigenvalues --- 0.02486 0.02566 0.02700 0.03263 0.04683 Eigenvalues --- 0.04760 0.04904 0.05234 0.05466 0.05549 Eigenvalues --- 0.05636 0.05977 0.06059 0.06723 0.07209 Eigenvalues --- 0.07259 0.08462 0.08496 0.09368 0.12633 Eigenvalues --- 0.14981 0.15712 0.15728 0.15918 0.15986 Eigenvalues --- 0.15998 0.16001 0.16003 0.16007 0.16015 Eigenvalues --- 0.16019 0.16097 0.16179 0.16883 0.18483 Eigenvalues --- 0.19179 0.20603 0.21200 0.22013 0.22148 Eigenvalues --- 0.22562 0.22948 0.23373 0.23659 0.23972 Eigenvalues --- 0.24300 0.24733 0.24971 0.24986 0.25031 Eigenvalues --- 0.25230 0.25358 0.25833 0.26042 0.26946 Eigenvalues --- 0.27729 0.28665 0.29596 0.30157 0.30514 Eigenvalues --- 0.31776 0.33507 0.34387 0.34460 0.34554 Eigenvalues --- 0.34604 0.34772 0.34888 0.34964 0.35296 Eigenvalues --- 0.35360 0.35390 0.35424 0.35436 0.35456 Eigenvalues --- 0.35653 0.35913 0.35962 0.36571 0.37218 Eigenvalues --- 0.40806 0.41385 0.42055 0.42305 0.42635 Eigenvalues --- 0.42973 0.43746 0.45372 0.46185 0.46421 Eigenvalues --- 0.46703 0.46970 0.47163 0.47321 0.47763 Eigenvalues --- 0.48158 0.48342 0.49562 0.51238 0.52283 Eigenvalues --- 0.52644 0.54195 0.54756 0.56127 0.59450 Eigenvalues --- 0.63919 0.67386 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-4.97316124D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.30756394D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002042 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 -0.00000 0.00000 -0.00000 -0.00000 3.27922 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R4 2.54428 0.00000 0.00000 0.00000 0.00000 2.54429 R5 2.65515 -0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.84976 0.00000 0.00000 0.00000 0.00000 1.84976 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54119 -0.00000 0.00000 -0.00000 -0.00000 2.54119 R9 2.72580 0.00000 0.00000 0.00000 0.00000 2.72580 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49830 -0.00000 0.00000 -0.00000 -0.00000 2.49830 R13 2.46475 -0.00000 0.00000 0.00000 0.00000 2.46475 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70029 0.00000 0.00000 0.00000 0.00000 2.70029 R33 2.65167 -0.00000 0.00000 -0.00000 -0.00000 2.65167 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65140 -0.00000 0.00000 -0.00000 -0.00000 2.65140 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64971 -0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 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 1.56443 0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85047 0.00000 0.00000 0.00000 0.00000 1.85047 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11243 0.00000 0.00000 0.00000 0.00000 2.11243 A5 2.25108 -0.00000 0.00000 -0.00000 -0.00000 2.25108 A6 1.78642 -0.00000 0.00000 -0.00000 -0.00000 1.78642 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96125 0.00000 0.00000 0.00000 0.00000 1.96125 A9 2.01067 -0.00000 0.00000 0.00000 0.00000 2.01067 A10 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15103 -0.00000 0.00000 -0.00000 -0.00000 2.15103 A12 1.92756 0.00000 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 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90267 -0.00000 0.00000 -0.00000 -0.00000 1.90267 A17 1.86640 -0.00000 0.00000 0.00000 0.00000 1.86640 A18 1.93475 -0.00000 0.00000 -0.00000 -0.00000 1.93475 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89779 0.00000 0.00000 -0.00000 -0.00000 1.89779 A21 1.91674 0.00000 0.00000 0.00000 0.00000 1.91674 A22 1.93029 0.00000 0.00000 -0.00000 -0.00000 1.93029 A23 1.87349 -0.00000 0.00000 -0.00000 -0.00000 1.87349 A24 1.91044 -0.00000 0.00000 -0.00000 -0.00000 1.91044 A25 1.90219 0.00000 0.00000 -0.00000 -0.00000 1.90219 A26 1.93023 0.00000 0.00000 0.00000 0.00000 1.93024 A27 1.93973 0.00000 0.00000 -0.00000 -0.00000 1.93973 A28 1.91418 0.00000 0.00000 -0.00000 -0.00000 1.91418 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91405 -0.00000 0.00000 0.00000 0.00000 1.91406 A31 1.90935 0.00000 0.00000 0.00000 0.00000 1.90935 A32 1.89582 -0.00000 0.00000 0.00000 0.00000 1.89582 A33 1.92139 0.00000 0.00000 0.00000 0.00000 1.92139 A34 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A35 1.92829 -0.00000 0.00000 -0.00000 -0.00000 1.92829 A36 1.89764 -0.00000 0.00000 -0.00000 -0.00000 1.89764 A37 1.89452 -0.00000 0.00000 -0.00000 -0.00000 1.89452 A38 1.89240 -0.00000 0.00000 -0.00000 -0.00000 1.89240 A39 1.98203 -0.00000 0.00000 -0.00000 -0.00000 1.98203 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-0.00000 2.09348 A59 2.09722 -0.00000 0.00000 0.00000 0.00000 2.09722 A60 2.08824 0.00000 0.00000 -0.00000 -0.00000 2.08824 A61 2.09302 -0.00000 0.00000 -0.00000 -0.00000 2.09302 A62 2.10192 0.00000 0.00000 0.00000 0.00000 2.10192 A63 2.10717 -0.00000 0.00000 -0.00000 -0.00000 2.10717 A64 2.08254 -0.00000 0.00000 -0.00000 -0.00000 2.08254 A65 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A66 2.10013 -0.00000 0.00000 -0.00000 -0.00000 2.10013 A67 2.13671 0.00000 0.00000 0.00000 0.00000 2.13671 A68 2.04572 -0.00000 0.00000 -0.00000 -0.00000 2.04572 A69 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08747 -0.00000 0.00000 -0.00000 -0.00000 2.08747 A71 2.10189 0.00000 0.00000 0.00000 0.00000 2.10189 A72 2.07048 -0.00000 0.00000 0.00000 0.00000 2.07048 A73 2.07697 -0.00000 0.00000 -0.00000 -0.00000 2.07697 A74 2.13573 0.00000 0.00000 0.00000 0.00000 2.13573 A75 2.06327 -0.00000 0.00000 -0.00000 -0.00000 2.06327 A76 2.10042 0.00000 0.00000 0.00000 0.00000 2.10042 A77 2.11950 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0.00000 -0.00000 -0.00000 -3.13811 D30 0.94446 -0.00000 0.00000 0.00001 0.00001 0.94447 D31 3.06676 0.00000 0.00000 0.00001 0.00001 3.06677 D32 -1.10334 0.00000 0.00000 0.00001 0.00001 -1.10333 D33 3.06533 -0.00000 0.00000 0.00001 0.00001 3.06534 D34 -1.09556 -0.00000 0.00000 0.00001 0.00001 -1.09555 D35 1.01753 0.00000 0.00000 0.00001 0.00001 1.01754 D36 -1.11965 -0.00000 0.00000 0.00001 0.00001 -1.11964 D37 1.00265 -0.00000 0.00000 0.00001 0.00001 1.00265 D38 3.11574 0.00000 0.00000 0.00001 0.00001 3.11574 D39 -1.04046 0.00000 0.00000 0.00000 0.00000 -1.04046 D40 1.07889 0.00000 0.00000 0.00000 0.00000 1.07889 D41 -3.13813 0.00000 0.00000 0.00000 0.00000 -3.13813 D42 3.12861 0.00000 0.00000 0.00000 0.00000 3.12862 D43 -1.03522 0.00000 0.00000 0.00000 0.00000 -1.03522 D44 1.03095 0.00000 0.00000 0.00000 0.00000 1.03095 D45 1.03260 -0.00000 0.00000 0.00000 0.00000 1.03260 D46 -3.13124 -0.00000 0.00000 0.00000 0.00000 -3.13124 D47 -1.06507 -0.00000 0.00000 0.00000 0.00000 -1.06507 D48 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0.00000 0.00000 3.13999 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 -3.11527 -0.00000 0.00000 0.00000 0.00000 -3.11527 D88 0.01632 0.00000 0.00000 0.00000 0.00000 0.01632 D89 3.13834 0.00000 0.00000 0.00000 0.00000 3.13834 D90 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D91 0.00670 0.00000 0.00000 0.00000 0.00000 0.00670 D92 -3.13115 0.00000 0.00000 0.00000 0.00000 -3.13115 D93 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D94 0.00377 0.00000 0.00000 0.00000 0.00000 0.00378 D95 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00385 D96 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13275 0.00000 0.00000 -0.00000 -0.00000 -3.13275 D99 3.13760 -0.00000 0.00000 -0.00000 -0.00000 3.13760 D100 0.00494 0.00000 0.00000 -0.00000 -0.00000 0.00494 D101 -3.10352 0.00000 0.00000 0.00000 0.00000 -3.10352 D102 0.03241 0.00000 0.00000 0.00000 0.00000 0.03241 D103 0.00100 0.00000 0.00000 -0.00000 -0.00000 0.00100 D104 3.13693 0.00000 0.00000 -0.00000 -0.00000 3.13693 D105 -0.02773 -0.00000 0.00000 -0.00000 -0.00000 -0.02773 D106 3.10241 -0.00000 0.00000 -0.00000 -0.00000 3.10241 D107 -3.13141 -0.00000 0.00000 0.00000 0.00000 -3.13141 D108 -0.00128 -0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.13922 -0.00000 0.00000 -0.00000 -0.00000 3.13922 D110 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D111 0.00334 -0.00000 0.00000 -0.00000 -0.00000 0.00334 D112 -3.13584 0.00000 0.00000 0.00000 0.00000 -3.13584 D113 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D114 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D115 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 D116 3.14016 -0.00000 0.00000 0.00000 0.00000 3.14016 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D120 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13079 -0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.121488D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995439 7.984304 6.706316 2 9 0 -2.014304 10.796735 2.824208 3 9 0 2.463740 9.476360 0.054280 4 8 0 1.049215 8.394197 4.507368 5 7 0 1.083032 11.160039 5.095510 6 7 0 2.108694 10.875578 5.924544 7 7 0 2.700852 12.490055 4.453925 8 7 0 -0.529431 7.361495 6.476603 9 7 0 3.814983 4.264222 11.912591 10 6 0 3.051098 11.699997 5.501659 11 6 0 1.454059 12.115002 4.224474 12 6 0 -0.144470 10.404108 5.144608 13 6 0 -0.084090 9.167661 4.204842 14 6 0 -1.387652 8.322017 4.372604 15 6 0 -1.376623 7.099753 3.447387 16 6 0 -1.519682 7.874237 5.800090 17 6 0 -2.201413 7.296725 8.061961 18 6 0 -0.888167 7.035722 7.764634 19 6 0 3.016084 4.736446 11.211058 20 6 0 0.111763 6.450623 8.664182 21 6 0 -0.089852 6.417311 10.052425 22 6 0 0.857273 5.852854 10.892012 23 6 0 2.034527 5.316015 10.349378 24 6 0 2.251845 5.351019 8.964596 25 6 0 1.295142 5.914784 8.134200 26 6 0 0.062858 9.644521 2.768860 27 6 0 1.203650 9.323510 2.033389 28 6 0 1.350572 9.800494 0.738771 29 6 0 0.394180 10.599685 0.128428 30 6 0 -0.749343 10.926287 0.851619 31 6 0 -0.894016 10.448220 2.145029 32 1 0 4.024361 11.736143 5.972249 33 1 0 0.792774 12.501749 3.462264 34 1 0 0.850016 7.941964 5.352325 35 1 0 -2.242498 8.956741 4.125402 36 1 0 -2.739544 7.104421 8.979632 37 1 0 -0.985668 6.851883 10.484658 38 1 0 0.697495 5.832425 11.965097 39 1 0 3.163807 4.934619 8.549070 40 1 0 1.454550 5.937028 7.061514 41 1 0 1.972609 8.706132 2.481044 42 1 0 0.543390 10.955658 -0.885227 43 1 0 -1.529821 11.547837 0.425533 44 1 0 -0.974930 11.057088 4.874124 45 1 0 -0.276425 10.078951 6.177755 46 1 0 -0.498366 6.482902 3.651090 47 1 0 -2.273725 6.494755 3.601388 48 1 0 -1.346468 7.412746 2.400484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893174 0.000000 3 F 8.733753 5.428514 0.000000 4 O 4.621971 4.241505 4.796035 0.000000 5 N 5.414232 3.858017 5.491369 2.827885 0.000000 6 N 5.918008 5.159206 6.045153 3.047645 1.349147 7 N 7.604130 5.268397 5.338114 4.416652 2.190415 8 N 2.553793 5.229312 7.394454 2.726992 4.351596 9 N 9.344848 12.619549 13.023509 8.918716 10.074147 10 C 7.198484 5.800251 5.912993 3.990546 2.080815 11 C 6.558982 3.965869 5.037103 3.753441 1.344738 12 C 4.052457 3.005776 5.794386 2.422953 1.442429 13 C 4.016673 2.878499 4.879948 1.405044 2.474880 14 C 2.853987 2.985707 5.900309 2.441658 3.831611 15 C 3.744812 3.802981 5.648878 2.946835 5.025150 16 C 1.735287 4.200180 7.172780 2.922451 4.250535 17 C 1.714940 6.302312 9.520369 4.940260 5.874743 18 C 2.541740 6.310405 8.754517 4.026002 5.293377 19 C 8.184113 11.505266 12.134478 7.885885 9.077398 20 C 3.979965 7.583808 9.424293 4.683525 5.988103 21 C 4.700463 8.667756 10.762970 5.996100 6.959894 22 C 6.075074 9.888244 11.539799 6.874514 7.862354 23 C 6.759603 10.151822 11.112234 6.676461 7.915875 24 C 6.290311 9.249876 9.821256 5.529388 7.076769 25 C 4.973013 7.936113 8.907051 4.400214 6.065585 26 C 5.254813 2.375976 3.627872 2.357672 2.958184 27 C 6.423556 3.626433 2.351183 2.647271 3.572670 28 C 7.602497 4.082148 1.346378 4.033709 4.571774 29 C 7.848461 3.620339 2.355936 4.946550 5.045832 30 C 6.926592 2.346916 3.614131 4.796956 4.628483 31 C 5.593943 1.355652 4.073115 3.684536 3.622257 32 H 7.993294 6.874454 6.524148 4.708075 3.122816 33 H 6.729171 3.345725 4.853809 4.246173 2.133525 34 H 4.077083 4.769215 5.746978 0.978850 3.236704 35 H 2.858963 2.265117 6.244414 3.361210 4.105458 36 H 2.451050 7.214458 10.600102 6.001614 6.793124 37 H 4.426898 8.677698 11.295091 6.499806 7.202961 38 H 6.776660 10.749608 12.580359 7.893295 8.701915 39 H 7.115661 9.692846 9.658103 5.724992 7.417044 40 H 4.911202 7.321506 7.914964 3.567301 5.593124 41 H 6.561666 4.514848 2.592999 2.248544 3.694380 42 H 8.887282 4.508544 2.599758 5.991412 6.008511 43 H 7.368516 2.559789 4.514131 5.766997 5.365266 44 H 4.108696 2.313057 6.128135 3.364916 2.072395 45 H 3.472745 3.844699 6.735619 2.717703 2.046492 46 H 4.221846 4.646607 5.538222 2.604087 5.144198 47 H 3.518552 4.379307 6.626877 3.933269 5.938441 48 H 4.646070 3.475187 4.927561 3.337889 5.216113 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428685 6.389685 0.000000 9 N 9.081749 11.159629 7.616890 0.000000 10 C 1.321598 1.358164 5.709054 9.847554 0.000000 11 C 2.203397 1.322046 5.621579 11.239033 2.086615 12 C 2.430501 3.595007 3.343636 9.958970 3.466766 13 C 3.268434 4.342378 2.936233 9.932567 4.233657 14 C 4.599308 5.839094 2.466973 10.019208 5.691047 15 C 5.704437 6.833322 3.156326 10.327279 6.707234 16 C 4.710483 6.397722 1.304290 8.879952 5.968042 17 C 5.996146 8.001300 2.305012 7.760184 7.316613 18 C 5.206881 7.320629 1.376171 6.856120 6.511093 19 C 8.152271 10.289639 6.471215 1.163350 9.004971 20 C 5.574368 7.804126 2.454857 5.389467 6.796850 21 C 6.461359 8.718340 3.724409 4.831537 7.647340 22 C 7.174228 9.428689 4.867729 3.509044 8.249718 23 C 7.105871 9.309523 5.075062 2.592283 8.080163 24 C 6.307390 8.456572 4.238823 3.509303 7.276006 25 C 5.491259 7.665157 2.858263 4.832204 6.594114 26 C 3.957182 4.230310 4.394356 11.253172 4.541227 27 C 4.285920 4.257654 5.157055 11.402372 4.592346 28 C 5.350028 4.781147 6.511977 12.711329 5.402314 29 C 6.050672 5.253966 7.185976 13.809652 6.094383 30 C 5.822844 5.227411 6.663073 13.695302 6.055150 31 C 4.845992 4.735310 5.331353 12.482859 5.328961 32 H 2.100625 2.150666 6.334740 9.547833 1.081667 33 H 3.230928 2.150416 6.103824 12.181898 3.146738 34 H 3.243115 4.991778 1.871849 8.084177 4.357737 35 H 5.084459 6.085141 3.317764 10.924886 6.118962 36 H 6.860074 8.892974 3.349006 7.722099 8.169893 37 H 6.823478 9.041524 4.066001 5.637485 8.039277 38 H 7.994571 10.234998 5.828119 3.490093 9.041232 39 H 6.579999 8.606343 4.881071 3.490951 7.420900 40 H 5.109783 7.162050 2.511455 5.648264 6.180123 41 H 4.072188 4.329051 4.902320 10.586737 4.387537 42 H 6.987816 5.959493 8.262293 14.807525 6.901807 43 H 6.627960 5.917290 7.425745 14.614051 6.839227 44 H 3.262678 3.967535 4.052630 10.891571 4.125049 45 H 2.527356 4.201094 2.745521 9.134498 3.762619 46 H 5.591150 6.853133 2.959124 9.580184 6.575817 47 H 6.617723 7.836891 3.472846 10.541525 7.685005 48 H 6.028959 6.810028 4.157514 11.270935 6.880144 11 12 13 14 15 11 C 0.000000 12 C 2.515770 0.000000 13 C 3.324621 1.554222 0.000000 14 C 4.741730 2.544916 1.562861 0.000000 15 C 5.811141 3.913761 2.553552 1.532996 0.000000 16 C 5.413852 2.953153 2.505731 1.501884 2.481028 17 C 7.162722 4.732631 4.781300 3.914689 4.691841 18 C 6.619506 4.331703 4.226562 3.661955 4.345263 19 C 10.280825 8.883317 8.850639 8.888964 9.227984 20 C 7.321063 5.299350 5.225550 4.916097 5.463663 21 C 8.295322 6.323307 6.462096 6.129646 6.763729 22 C 9.166609 7.399328 7.522789 7.323875 7.871943 23 C 9.169385 7.597786 7.555067 7.514598 7.902857 24 C 8.297994 6.772618 6.532887 6.569564 6.831065 25 C 7.331707 5.582489 5.284255 5.209776 5.523468 26 C 3.187088 2.502825 1.520208 2.534756 3.001391 27 C 3.557525 3.558764 2.529381 3.631771 3.688129 28 C 4.185425 4.691577 3.804258 4.784194 4.697680 29 C 4.494121 5.048807 4.347020 5.135730 5.138167 30 C 4.200497 4.366725 3.844402 4.425719 4.666246 31 C 3.551860 3.092125 2.557076 3.118735 3.625090 32 H 3.131246 4.454038 5.157537 6.595833 7.552593 33 H 1.080664 2.847596 3.526536 4.801368 5.821346 34 H 4.364764 2.663513 1.921355 2.472135 3.048939 35 H 4.863020 2.745064 2.170144 1.093044 2.158205 36 H 8.081075 5.685927 5.840122 4.953268 5.697658 37 H 8.534788 6.468544 6.753648 6.299214 7.052480 38 H 9.998020 8.253985 8.482702 8.257836 8.857735 39 H 8.554722 7.242263 6.880392 7.045077 7.164529 40 H 6.798247 5.117245 4.578753 4.582196 4.735967 41 H 3.863786 3.802594 2.722958 3.875164 3.838180 42 H 5.318124 6.093953 5.431341 6.189489 6.109501 43 H 4.863864 5.049453 4.694524 5.099558 5.379640 44 H 2.727859 1.090508 2.193505 2.811134 4.225806 45 H 3.309892 1.091115 2.181703 2.753218 4.188193 46 H 5.988430 4.210902 2.772399 2.166508 1.092399 47 H 6.772871 4.711506 3.507575 2.172276 1.092945 48 H 5.768978 4.233587 2.815854 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726415 6.610153 5.692775 0.000000 20 C 3.590448 2.535614 1.466761 4.226117 0.000000 21 C 4.716928 3.032162 2.500745 3.716797 1.403202 22 C 5.971899 4.410160 3.771767 2.451250 2.424116 23 C 6.314501 5.205639 4.263852 1.428933 2.797185 24 C 5.532192 4.942877 3.760028 2.451194 2.424733 25 C 4.148585 3.760435 2.481918 3.717147 1.402993 26 C 3.850544 6.217394 5.715596 10.202032 6.705087 27 C 4.868774 7.214291 6.515892 10.419006 7.308428 28 C 6.129092 8.515549 7.875194 11.751056 8.693011 29 C 6.577133 8.977059 8.523960 12.809240 9.494924 30 C 5.864792 8.201906 7.933823 12.641620 9.044844 31 C 4.514013 6.830175 6.574583 11.406407 7.713088 32 H 6.758725 7.926891 7.031326 8.800994 7.105748 33 H 5.676861 7.564036 7.156354 11.193160 8.008736 34 H 2.412581 4.131547 3.108342 7.020823 3.706415 35 H 2.121051 4.272452 4.332268 9.781110 5.694181 36 H 3.491443 1.081058 2.215521 6.611643 2.942263 37 H 4.824475 2.746885 2.727972 4.584403 2.163214 38 H 6.862374 5.077628 4.648240 2.673125 3.409001 39 H 6.175217 5.882381 4.631248 2.673439 3.409764 40 H 3.766965 4.026877 2.681386 4.593311 2.152999 41 H 4.889193 7.110241 6.236236 9.646782 6.839684 42 H 7.644925 10.048578 9.603924 13.824360 10.567538 43 H 6.510092 8.765730 8.639058 13.542077 9.826074 44 H 3.359272 5.080049 4.953177 9.799767 6.063412 45 H 2.559117 3.872544 3.486210 8.044695 4.415629 46 H 2.756283 4.797756 4.168789 8.517898 5.050187 47 H 2.702932 4.532670 4.420977 9.432965 5.596819 48 H 3.435156 5.726842 5.396878 10.189242 6.502771 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411227 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967969 8.999635 8.949173 7.849393 6.649536 27 C 8.626939 9.520537 9.268551 8.057359 6.989112 28 C 10.013237 10.904839 10.627423 9.395442 8.354292 29 C 10.780179 11.772918 11.622208 10.444007 9.319464 30 C 10.267454 11.363557 11.376841 10.291314 9.073647 31 C 8.911892 10.034645 10.110748 9.076585 7.823978 32 H 7.865403 8.297446 8.021019 7.270885 6.783133 33 H 9.012749 9.970613 10.030407 9.139885 8.091197 34 H 5.029797 5.920520 5.767947 4.661183 3.470796 35 H 6.797955 8.064100 8.383657 7.524504 6.151330 36 H 2.940046 4.261538 5.278859 5.290426 4.290534 37 H 1.085433 2.135516 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144950 1.084695 41 H 8.174244 8.951511 8.567813 7.305560 6.341038 42 H 11.858745 12.839022 12.658808 11.460795 10.359808 43 H 11.003312 12.152293 12.248383 11.207906 9.956669 44 H 7.008973 8.164312 8.484996 7.726789 6.498047 45 H 5.334369 6.431904 6.740067 6.042514 4.861871 46 H 6.414692 7.393623 7.255635 6.089185 4.861862 47 H 6.811107 7.960426 8.092332 7.110058 5.798238 48 H 7.818067 8.910431 8.888887 7.764415 6.488258 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507276 5.412192 6.187501 6.972803 7.047337 33 H 3.029413 3.508804 3.876253 3.858910 3.416969 34 H 3.192586 3.612349 4.998957 5.878806 5.632094 35 H 2.761868 4.048083 5.009126 5.062325 4.101984 36 H 7.271812 8.289960 9.586953 10.019028 9.199574 37 H 8.272350 9.073368 10.446753 11.099617 10.461933 38 H 9.975250 10.539577 11.924868 12.764227 12.310571 39 H 8.075263 8.096831 9.378983 10.520029 10.510165 40 H 5.840307 6.067392 7.410416 8.422139 8.265146 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383488 2.165420 1.084906 44 H 2.739431 3.977597 4.907966 4.960373 4.030948 45 H 3.453173 4.465096 5.683943 6.108619 5.413811 46 H 3.330035 3.685495 4.786083 5.491238 5.257727 47 H 4.009207 4.748959 5.679614 6.002467 5.433547 48 H 2.665092 3.207628 3.966945 4.283535 3.885937 31 32 33 34 35 31 C 0.000000 32 H 6.363708 0.000000 33 H 2.966033 4.162851 0.000000 34 H 4.428285 4.985636 4.936319 0.000000 35 H 2.822196 7.099961 4.713779 3.478326 0.000000 36 H 7.829353 8.731988 8.488214 5.171438 5.219358 37 H 9.082480 8.325757 9.186831 5.558674 6.815438 38 H 10.966868 9.046334 10.806809 6.942778 8.936763 39 H 9.374297 7.324021 9.421191 4.961545 8.060672 40 H 7.073785 6.435850 7.515857 2.703064 5.604247 41 H 3.371248 5.057585 4.094083 3.176228 4.531428 42 H 3.392062 7.729895 4.620960 6.934221 6.071511 43 H 2.137773 7.851780 3.940322 6.552803 4.572824 44 H 2.797360 5.163323 2.684245 3.641853 2.564911 45 H 4.096419 4.613597 3.793023 2.552825 3.055642 46 H 4.260106 7.310224 6.158670 2.615568 3.063796 47 H 4.433335 8.529889 6.745869 3.862376 2.517328 48 H 3.079622 7.764989 5.621537 3.717254 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324857 0.000000 38 H 4.726966 2.462526 0.000000 39 H 6.304203 4.963924 4.307898 0.000000 40 H 4.757353 4.302272 4.962781 2.477742 0.000000 41 H 8.185445 8.731981 9.991565 7.243217 5.377455 42 H 11.087161 12.184140 13.834814 11.494583 9.442857 43 H 9.714937 11.114589 13.068604 11.478530 9.188248 44 H 5.965957 7.011559 8.965267 8.253423 6.074706 45 H 4.771300 5.428297 7.243952 6.627404 4.575241 46 H 5.813994 6.860850 8.424720 6.308636 3.967726 47 H 5.432697 7.011850 8.900475 7.515340 5.116988 48 H 6.732081 8.111634 9.907422 8.018029 5.634593 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465625 5.956988 4.509845 0.000000 45 H 4.539654 7.164246 6.067675 1.773165 0.000000 46 H 3.523844 6.455151 6.092757 4.758792 4.400552 47 H 4.916981 6.925713 6.014406 4.911374 4.844928 48 H 3.563089 5.188419 4.586178 4.420199 4.745673 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327058 0.0737500 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8659783812 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8115719123 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.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 3.55D-15 for 1277. 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 3.33D-15 for 1277. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 3027 2457. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000263 -0.000003019 -0.000001849 2 9 -0.000000417 -0.000001643 -0.000000873 3 9 0.000002154 0.000002610 0.000001267 4 8 0.000000679 0.000000665 0.000000499 5 7 -0.000002215 0.000000712 0.000001019 6 7 -0.000002243 0.000001412 0.000001146 7 7 -0.000002686 0.000002261 0.000002052 8 7 0.000000422 -0.000000888 -0.000000720 9 7 0.000000112 0.000001979 0.000001216 10 6 -0.000002715 0.000002357 0.000001897 11 6 -0.000002317 0.000000886 0.000001036 12 6 -0.000001408 -0.000000313 0.000000007 13 6 0.000000089 -0.000000139 -0.000000156 14 6 0.000000786 -0.000001241 -0.000000989 15 6 0.000002283 -0.000001144 -0.000001155 16 6 0.000000463 -0.000001648 -0.000001021 17 6 -0.000000394 -0.000002541 -0.000001563 18 6 0.000000039 -0.000001366 -0.000000897 19 6 0.000000108 0.000001408 0.000000890 20 6 0.000000027 -0.000000681 -0.000000465 21 6 -0.000000710 -0.000001066 -0.000000526 22 6 -0.000000703 -0.000000382 -0.000000125 23 6 0.000000133 0.000000671 0.000000418 24 6 0.000000804 0.000001107 0.000000573 25 6 0.000000772 0.000000428 0.000000111 26 6 0.000000432 0.000000217 -0.000000028 27 6 0.000001184 0.000001254 0.000000592 28 6 0.000001444 0.000001589 0.000000768 29 6 0.000001124 0.000000868 0.000000315 30 6 0.000000439 -0.000000229 -0.000000181 31 6 0.000000124 -0.000000536 -0.000000328 32 1 -0.000003025 0.000003060 0.000002477 33 1 -0.000002331 0.000000723 0.000000796 34 1 0.000000581 0.000000452 0.000000193 35 1 0.000000342 -0.000001954 -0.000001345 36 1 -0.000000717 -0.000003139 -0.000001882 37 1 -0.000001294 -0.000001903 -0.000000961 38 1 -0.000001242 -0.000000688 -0.000000204 39 1 0.000001380 0.000001944 0.000000979 40 1 0.000001341 0.000000715 0.000000216 41 1 0.000001446 0.000001856 0.000000894 42 1 0.000001367 0.000001144 0.000000469 43 1 0.000000155 -0.000000817 -0.000000547 44 1 -0.000001875 -0.000001011 -0.000000347 45 1 -0.000001715 -0.000000655 -0.000000120 46 1 0.000002714 -0.000000430 -0.000000756 47 1 0.000002730 -0.000001924 -0.000001713 48 1 0.000002597 -0.000000964 -0.000001079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003139 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000271 RMS 0.000000044 Search for a local minimum. Step number 39 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 39 DE= 6.82D-12 DEPred=-1.12D-11 R=-6.08D-01 Trust test=-6.08D-01 RLast= 6.67D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00224 0.00281 0.00317 0.00438 0.00720 Eigenvalues --- 0.00866 0.00957 0.01487 0.01581 0.01654 Eigenvalues --- 0.01810 0.01898 0.02044 0.02064 0.02125 Eigenvalues --- 0.02138 0.02153 0.02170 0.02180 0.02192 Eigenvalues --- 0.02197 0.02205 0.02217 0.02225 0.02234 Eigenvalues --- 0.02237 0.02242 0.02265 0.02287 0.02416 Eigenvalues --- 0.02484 0.02543 0.02735 0.03260 0.04677 Eigenvalues --- 0.04755 0.04891 0.05244 0.05470 0.05556 Eigenvalues --- 0.05635 0.06021 0.06063 0.06742 0.07214 Eigenvalues --- 0.07316 0.08460 0.08497 0.09343 0.12675 Eigenvalues --- 0.15198 0.15697 0.15746 0.15925 0.15985 Eigenvalues --- 0.15998 0.16001 0.16003 0.16007 0.16015 Eigenvalues --- 0.16020 0.16095 0.16189 0.16955 0.18526 Eigenvalues --- 0.19280 0.20583 0.21222 0.22014 0.22118 Eigenvalues --- 0.22549 0.22949 0.23399 0.23641 0.23979 Eigenvalues --- 0.24295 0.24736 0.24971 0.24991 0.25038 Eigenvalues --- 0.25241 0.25366 0.25828 0.26013 0.26909 Eigenvalues --- 0.27541 0.28837 0.29610 0.30160 0.30553 Eigenvalues --- 0.31802 0.33504 0.34393 0.34466 0.34587 Eigenvalues --- 0.34605 0.34773 0.34900 0.34958 0.35297 Eigenvalues --- 0.35361 0.35390 0.35424 0.35437 0.35458 Eigenvalues --- 0.35653 0.35913 0.35982 0.36566 0.37236 Eigenvalues --- 0.40751 0.41364 0.42096 0.42304 0.42631 Eigenvalues --- 0.42974 0.43795 0.45372 0.46256 0.46456 Eigenvalues --- 0.46781 0.47006 0.47173 0.47338 0.47781 Eigenvalues --- 0.48132 0.48415 0.49591 0.51559 0.52399 Eigenvalues --- 0.52609 0.54187 0.54756 0.56177 0.59416 Eigenvalues --- 0.64112 0.67501 1.25906 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-2.91133207D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.24001403D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002023 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 0.00000 0.00000 0.00000 0.00000 3.27922 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56181 -0.00000 0.00000 0.00000 0.00000 2.56181 R4 2.54429 0.00000 0.00000 -0.00000 -0.00000 2.54428 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.84976 -0.00000 0.00000 -0.00000 -0.00000 1.84976 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54119 0.00000 0.00000 0.00000 0.00000 2.54119 R9 2.72580 -0.00000 0.00000 -0.00000 -0.00000 2.72580 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49830 0.00000 0.00000 0.00000 0.00000 2.49830 R13 2.46475 -0.00000 0.00000 -0.00000 -0.00000 2.46475 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19841 -0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 -0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06076 0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 -0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 -0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70029 -0.00000 0.00000 -0.00000 -0.00000 2.70029 R33 2.65167 0.00000 0.00000 0.00000 0.00000 2.65167 R34 2.65127 0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65140 0.00000 0.00000 0.00000 0.00000 2.65140 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64971 -0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 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 1.56443 -0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85047 0.00000 0.00000 -0.00000 -0.00000 1.85047 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11243 0.00000 0.00000 -0.00000 -0.00000 2.11243 A5 2.25108 0.00000 0.00000 0.00000 0.00000 2.25108 A6 1.78642 0.00000 0.00000 0.00000 0.00000 1.78642 A7 1.78448 -0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96125 -0.00000 0.00000 -0.00000 -0.00000 1.96125 A9 2.01067 0.00000 0.00000 -0.00000 -0.00000 2.01067 A10 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A11 2.15103 -0.00000 0.00000 0.00000 0.00000 2.15103 A12 1.92756 0.00000 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 1.94258 -0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90267 0.00000 0.00000 0.00000 0.00000 1.90267 A17 1.86640 0.00000 0.00000 -0.00000 -0.00000 1.86640 A18 1.93475 -0.00000 0.00000 0.00000 0.00000 1.93475 A19 1.91788 0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89779 -0.00000 0.00000 0.00000 0.00000 1.89779 A21 1.91674 -0.00000 0.00000 -0.00000 -0.00000 1.91674 A22 1.93029 -0.00000 0.00000 0.00000 0.00000 1.93029 A23 1.87349 0.00000 0.00000 0.00000 0.00000 1.87349 A24 1.91044 0.00000 0.00000 0.00000 0.00000 1.91044 A25 1.90219 -0.00000 0.00000 0.00000 0.00000 1.90219 A26 1.93024 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A27 1.93973 -0.00000 0.00000 0.00000 0.00000 1.93973 A28 1.91418 0.00000 0.00000 0.00000 0.00000 1.91418 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91406 -0.00000 0.00000 -0.00000 -0.00000 1.91405 A31 1.90935 0.00000 0.00000 -0.00000 -0.00000 1.90935 A32 1.89582 0.00000 0.00000 -0.00000 -0.00000 1.89582 A33 1.92139 -0.00000 0.00000 -0.00000 -0.00000 1.92139 A34 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A35 1.92829 0.00000 0.00000 0.00000 0.00000 1.92829 A36 1.89764 0.00000 0.00000 0.00000 0.00000 1.89764 A37 1.89452 0.00000 0.00000 0.00000 0.00000 1.89452 A38 1.89240 0.00000 0.00000 0.00000 0.00000 1.89240 A39 1.98203 0.00000 0.00000 0.00000 0.00000 1.98203 A40 2.15582 0.00000 0.00000 -0.00000 -0.00000 2.15581 A41 2.14534 -0.00000 0.00000 0.00000 0.00000 2.14534 A42 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10815 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A44 2.24822 0.00000 0.00000 0.00000 0.00000 2.24822 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08372 -0.00000 0.00000 -0.00000 -0.00000 2.08372 A47 2.20894 0.00000 0.00000 0.00000 0.00000 2.20894 A48 2.11562 0.00000 0.00000 0.00000 0.00000 2.11562 A49 2.08943 -0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07813 -0.00000 0.00000 -0.00000 -0.00000 2.07813 A51 2.10696 -0.00000 0.00000 0.00000 0.00000 2.10696 A52 2.09791 0.00000 0.00000 0.00000 0.00000 2.09791 A53 2.07814 -0.00000 0.00000 -0.00000 -0.00000 2.07814 A54 2.08860 0.00000 0.00000 0.00000 0.00000 2.08860 A55 2.10152 -0.00000 0.00000 -0.00000 -0.00000 2.10152 A56 2.09302 0.00000 0.00000 -0.00000 -0.00000 2.09302 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09348 0.00000 0.00000 0.00000 0.00000 2.09348 A59 2.09722 -0.00000 0.00000 -0.00000 -0.00000 2.09722 A60 2.08824 0.00000 0.00000 0.00000 0.00000 2.08824 A61 2.09302 0.00000 0.00000 0.00000 0.00000 2.09302 A62 2.10192 -0.00000 0.00000 -0.00000 -0.00000 2.10192 A63 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A64 2.08254 0.00000 0.00000 0.00000 0.00000 2.08254 A65 2.09345 -0.00000 0.00000 -0.00000 -0.00000 2.09345 A66 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A67 2.13671 -0.00000 0.00000 -0.00000 -0.00000 2.13671 A68 2.04572 0.00000 0.00000 0.00000 0.00000 2.04572 A69 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A70 2.08747 0.00000 0.00000 0.00000 0.00000 2.08747 A71 2.10189 0.00000 0.00000 -0.00000 -0.00000 2.10189 A72 2.07048 0.00000 0.00000 -0.00000 -0.00000 2.07048 A73 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A74 2.13573 -0.00000 0.00000 -0.00000 -0.00000 2.13573 A75 2.06327 -0.00000 0.00000 0.00000 0.00000 2.06327 A76 2.10042 0.00000 0.00000 -0.00000 -0.00000 2.10042 A77 2.11950 0.00000 0.00000 -0.00000 -0.00000 2.11950 A78 2.08233 -0.00000 0.00000 -0.00000 -0.00000 2.08233 A79 2.11929 0.00000 0.00000 -0.00000 -0.00000 2.11929 A80 2.08156 0.00000 0.00000 0.00000 0.00000 2.08156 A81 2.08326 -0.00000 0.00000 -0.00000 -0.00000 2.08326 A82 2.05437 0.00000 0.00000 0.00000 0.00000 2.05437 A83 2.14550 0.00000 0.00000 0.00000 0.00000 2.14550 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14206 0.00000 0.00000 0.00000 0.00000 3.14206 D1 0.00074 -0.00000 0.00000 -0.00000 -0.00000 0.00074 D2 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D3 0.00746 0.00000 0.00000 0.00000 0.00000 0.00746 D4 -3.10984 0.00000 0.00000 -0.00000 -0.00000 -3.10984 D5 1.28385 0.00000 0.00000 -0.00000 -0.00000 1.28385 D6 -0.82652 -0.00000 0.00000 -0.00000 -0.00000 -0.82652 D7 -2.93370 -0.00000 0.00000 -0.00000 -0.00000 -2.93370 D8 0.00848 0.00000 0.00000 0.00000 0.00000 0.00848 D9 3.06138 0.00000 0.00000 0.00000 0.00000 3.06138 D10 -0.01004 -0.00000 0.00000 -0.00000 -0.00000 -0.01004 D11 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-8.214329D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995442 7.984299 6.706313 2 9 0 -2.014303 10.796742 2.824214 3 9 0 2.463722 9.476347 0.054265 4 8 0 1.049215 8.394199 4.507366 5 7 0 1.083040 11.160033 5.095514 6 7 0 2.108690 10.875573 5.924563 7 7 0 2.700879 12.490031 4.453935 8 7 0 -0.529430 7.361502 6.476604 9 7 0 3.814988 4.264237 11.912595 10 6 0 3.051105 11.699981 5.501682 11 6 0 1.454087 12.114983 4.224470 12 6 0 -0.144468 10.404112 5.144604 13 6 0 -0.084090 9.167664 4.204840 14 6 0 -1.387653 8.322022 4.372604 15 6 0 -1.376628 7.099758 3.447387 16 6 0 -1.519682 7.874241 5.800090 17 6 0 -2.201416 7.296719 8.061958 18 6 0 -0.888168 7.035722 7.764633 19 6 0 3.016089 4.736459 11.211061 20 6 0 0.111763 6.450626 8.664182 21 6 0 -0.089866 6.417287 10.052422 22 6 0 0.857260 5.852833 10.892010 23 6 0 2.034530 5.316024 10.349379 24 6 0 2.251862 5.351055 8.964601 25 6 0 1.295157 5.914817 8.134204 26 6 0 0.062855 9.644522 2.768857 27 6 0 1.203642 9.323506 2.033381 28 6 0 1.350559 9.800487 0.738761 29 6 0 0.394167 10.599681 0.128422 30 6 0 -0.749352 10.926288 0.851619 31 6 0 -0.894019 10.448224 2.145030 32 1 0 4.024362 11.736125 5.972284 33 1 0 0.792815 12.501726 3.462247 34 1 0 0.850015 7.941969 5.352325 35 1 0 -2.242498 8.956748 4.125403 36 1 0 -2.739549 7.104411 8.979627 37 1 0 -0.985695 6.851834 10.484653 38 1 0 0.697471 5.832382 11.965092 39 1 0 3.163836 4.934679 8.549076 40 1 0 1.454577 5.937081 7.061520 41 1 0 1.972600 8.706125 2.481032 42 1 0 0.543373 10.955652 -0.885234 43 1 0 -1.529829 11.547841 0.425535 44 1 0 -0.974922 11.057097 4.874117 45 1 0 -0.276429 10.078955 6.177751 46 1 0 -0.498371 6.482906 3.651088 47 1 0 -2.273730 6.494762 3.601390 48 1 0 -1.346476 7.412751 2.400484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893175 0.000000 3 F 8.733752 5.428514 0.000000 4 O 4.621973 4.241503 4.796038 0.000000 5 N 5.414238 3.858019 5.491381 2.827879 0.000000 6 N 5.918003 5.159210 6.045187 3.047647 1.349147 7 N 7.604136 5.268411 5.338130 4.416637 2.190415 8 N 2.553793 5.229309 7.394455 2.726991 4.351587 9 N 9.344848 12.619545 13.023517 8.918716 10.074132 10 C 7.198483 5.800261 5.913029 3.990541 2.080816 11 C 6.558993 3.965880 5.037100 3.753423 1.344738 12 C 4.052466 3.005770 5.794390 2.422953 1.442429 13 C 4.016676 2.878496 4.879949 1.405045 2.474879 14 C 2.853986 2.985706 5.900306 2.441659 3.831609 15 C 3.744806 3.802981 5.648871 2.946837 5.025149 16 C 1.735287 4.200178 7.172778 2.922451 4.250531 17 C 1.714940 6.302312 9.520369 4.940262 5.874746 18 C 2.541740 6.310403 8.754518 4.026003 5.293373 19 C 8.184114 11.505262 12.134485 7.885885 9.077384 20 C 3.979966 7.583805 9.424297 4.683525 5.988095 21 C 4.700463 8.667761 10.762983 5.996110 6.959906 22 C 6.075074 9.888247 11.539813 6.874523 7.862361 23 C 6.759604 10.151819 11.112240 6.676461 7.915863 24 C 6.290313 9.249865 9.821252 5.529379 7.076737 25 C 4.973014 7.936102 8.907045 4.400202 6.065552 26 C 5.254815 2.375976 3.627872 2.357674 2.958189 27 C 6.423556 3.626432 2.351183 2.647274 3.572679 28 C 7.602496 4.082148 1.346378 4.033713 4.571786 29 C 7.848459 3.620339 2.355936 4.946553 5.045843 30 C 6.926591 2.346917 3.614131 4.796958 4.628492 31 C 5.593944 1.355652 4.073115 3.684536 3.622263 32 H 7.993287 6.874464 6.524197 4.708073 3.122816 33 H 6.729190 3.345738 4.853781 4.246150 2.133525 34 H 4.077084 4.769212 5.746982 0.978850 3.236694 35 H 2.858964 2.265115 6.244410 3.361210 4.105458 36 H 2.451049 7.214457 10.600103 6.001616 6.793129 37 H 4.426897 8.677711 11.295112 6.499824 7.202990 38 H 6.776659 10.749616 12.580379 7.893308 8.701933 39 H 7.115663 9.692829 9.658091 5.724974 7.416996 40 H 4.911206 7.321488 7.914948 3.567275 5.593072 41 H 6.561667 4.514848 2.592999 2.248548 3.694387 42 H 8.887280 4.508544 2.599758 5.991415 6.008524 43 H 7.368515 2.559790 4.514131 5.766998 5.365275 44 H 4.108713 2.313049 6.128134 3.364916 2.072396 45 H 3.472750 3.844688 6.735625 2.717705 2.046491 46 H 4.221841 4.646606 5.538214 2.604088 5.144195 47 H 3.518542 4.379308 6.626870 3.933270 5.938440 48 H 4.646065 3.475188 4.927553 3.337892 5.216115 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428671 6.389670 0.000000 9 N 9.081726 11.159593 7.616890 0.000000 10 C 1.321598 1.358164 5.709037 9.847518 0.000000 11 C 2.203397 1.322046 5.621568 11.239009 2.086615 12 C 2.430500 3.595007 3.343635 9.958968 3.466765 13 C 3.268438 4.342375 2.936232 9.932567 4.233660 14 C 4.599306 5.839093 2.466974 10.019210 5.691045 15 C 5.704439 6.833319 3.156328 10.327284 6.707235 16 C 4.710474 6.397716 1.304290 8.879952 5.968033 17 C 5.996138 8.001300 2.305012 7.760185 7.316604 18 C 5.206868 7.320618 1.376171 6.856121 6.511077 19 C 8.152249 10.289605 6.471216 1.163350 9.004936 20 C 5.574351 7.804108 2.454857 5.389468 6.796827 21 C 6.461361 8.718344 3.724411 4.831537 7.647339 22 C 7.174226 9.428686 4.867731 3.509043 8.249711 23 C 7.105849 9.309493 5.075063 2.592283 8.080130 24 C 6.307347 8.456517 4.238822 3.509303 7.275950 25 C 5.491216 7.665107 2.858261 4.832204 6.594062 26 C 3.957197 4.230317 4.394356 11.253173 4.541242 27 C 4.285945 4.257661 5.157056 11.402377 4.592370 28 C 5.350057 4.781164 6.511977 12.711335 5.402346 29 C 6.050698 5.253989 7.185975 13.809655 6.094415 30 C 5.822863 5.227434 6.663071 13.695303 6.055176 31 C 4.846005 4.735326 5.331351 12.482859 5.328978 32 H 2.100625 2.150666 6.334721 9.547787 1.081667 33 H 3.230928 2.150416 6.103817 12.181877 3.146738 34 H 3.243108 4.991759 1.871848 8.084177 4.357723 35 H 5.084457 6.085146 3.317764 10.924887 6.118963 36 H 6.860066 8.892977 3.349007 7.722101 8.169886 37 H 6.823498 9.041551 4.066006 5.637484 8.039296 38 H 7.994580 10.235009 5.828122 3.490093 9.041238 39 H 6.579941 8.606268 4.881068 3.490952 7.420824 40 H 5.109721 7.161977 2.511451 5.648263 6.180050 41 H 4.072214 4.329051 4.902322 10.586743 4.387558 42 H 6.987844 5.959520 8.262293 14.807529 6.901843 43 H 6.627976 5.917315 7.425743 14.614051 6.839252 44 H 3.262676 3.967539 4.052634 10.891572 4.125049 45 H 2.527350 4.201094 2.745519 9.134499 3.762616 46 H 5.591152 6.853124 2.959127 9.580191 6.575815 47 H 6.617722 7.836888 3.472848 10.541530 7.685003 48 H 6.028967 6.810030 4.157516 11.270940 6.880151 11 12 13 14 15 11 C 0.000000 12 C 2.515771 0.000000 13 C 3.324615 1.554222 0.000000 14 C 4.741728 2.544915 1.562860 0.000000 15 C 5.811135 3.913761 2.553552 1.532997 0.000000 16 C 5.413850 2.953154 2.505731 1.501884 2.481028 17 C 7.162728 4.732640 4.781303 3.914689 4.691837 18 C 6.619501 4.331708 4.226564 3.661955 4.345263 19 C 10.280803 8.883316 8.850639 8.888965 9.227988 20 C 7.321053 5.299352 5.225551 4.916097 5.463664 21 C 8.295334 6.323325 6.462107 6.129650 6.763728 22 C 9.166614 7.399342 7.522798 7.323878 7.871943 23 C 9.169366 7.597786 7.555068 7.514600 7.902861 24 C 8.297952 6.772603 6.532878 6.569562 6.831072 25 C 7.331667 5.582472 5.284245 5.209774 5.523475 26 C 3.187086 2.502826 1.520208 2.534755 3.001389 27 C 3.557519 3.558767 2.529382 3.631769 3.688124 28 C 4.185424 4.691580 3.804259 4.784191 4.697674 29 C 4.494127 5.048807 4.347020 5.135727 5.138162 30 C 4.200508 4.366724 3.844401 4.425717 4.666243 31 C 3.551867 3.092122 2.557075 3.118733 3.625089 32 H 3.131246 4.454038 5.157541 6.595831 7.552596 33 H 1.080664 2.847597 3.526524 4.801366 5.821337 34 H 4.364745 2.663511 1.921354 2.472136 3.048942 35 H 4.863024 2.745062 2.170143 1.093044 2.158205 36 H 8.081084 5.685936 5.840125 4.953267 5.697653 37 H 8.534821 6.468575 6.753667 6.299220 7.052476 38 H 9.998038 8.254007 8.482716 8.257841 8.857733 39 H 8.554661 7.242237 6.880376 7.045074 7.164538 40 H 6.798186 5.117214 4.578732 4.582192 4.735979 41 H 3.863774 3.802598 2.722959 3.875162 3.838175 42 H 5.318132 6.093954 5.431341 6.189486 6.109495 43 H 4.863878 5.049451 4.694523 5.099556 5.379638 44 H 2.727866 1.090508 2.193506 2.811138 4.225809 45 H 3.309894 1.091115 2.181702 2.753214 4.188191 46 H 5.988418 4.210902 2.772399 2.166508 1.092399 47 H 6.772867 4.711506 3.507575 2.172276 1.092945 48 H 5.768974 4.233587 2.815854 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726416 6.610153 5.692775 0.000000 20 C 3.590448 2.535615 1.466761 4.226117 0.000000 21 C 4.716929 3.032160 2.500745 3.716796 1.403202 22 C 5.971900 4.410158 3.771767 2.451249 2.424116 23 C 6.314502 5.205640 4.263852 1.428932 2.797185 24 C 5.532191 4.942879 3.760028 2.451194 2.424734 25 C 4.148584 3.760438 2.481919 3.717147 1.402993 26 C 3.850544 6.217396 5.715598 10.202033 6.705089 27 C 4.868774 7.214293 6.515894 10.419010 7.308431 28 C 6.129091 8.515550 7.875196 11.751061 8.693013 29 C 6.577131 8.977059 8.523961 12.809243 9.494925 30 C 5.864790 8.201906 7.933823 12.641620 9.044844 31 C 4.514012 6.830176 6.574583 11.406407 7.713088 32 H 6.758714 7.926876 7.031305 8.800949 7.105719 33 H 5.676862 7.564050 7.156356 11.193142 8.008731 34 H 2.412581 4.131548 3.108343 7.020823 3.706416 35 H 2.121051 4.272452 4.332268 9.781110 5.694181 36 H 3.491442 1.081058 2.215522 6.611645 2.942264 37 H 4.824479 2.746881 2.727973 4.584403 2.163215 38 H 6.862376 5.077626 4.648240 2.673125 3.409001 39 H 6.175216 5.882384 4.631249 2.673440 3.409764 40 H 3.766963 4.026881 2.681387 4.593311 2.152999 41 H 4.889193 7.110244 6.236239 9.646788 6.839688 42 H 7.644923 10.048577 9.603925 13.824364 10.567540 43 H 6.510090 8.765730 8.639057 13.542077 9.826073 44 H 3.359279 5.080064 4.953187 9.799769 6.063419 45 H 2.559115 3.872550 3.486214 8.044697 4.415632 46 H 2.756284 4.797752 4.168789 8.517905 5.050190 47 H 2.702930 4.532662 4.420974 9.432968 5.596819 48 H 3.435155 5.726838 5.396878 10.189248 6.502773 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967979 8.999644 8.949174 7.849385 6.649527 27 C 8.626952 9.520549 9.268555 8.057353 6.989104 28 C 10.013249 10.904851 10.627427 9.395436 8.354285 29 C 10.780189 11.772928 11.622211 10.444001 9.319457 30 C 10.267463 11.363565 11.376841 10.291306 9.073638 31 C 8.911901 10.034653 10.110748 9.076577 7.823968 32 H 7.865395 8.297430 8.020978 7.270820 6.783073 33 H 9.012765 9.970622 10.030392 9.139847 8.091162 34 H 5.029806 5.920528 5.767948 4.661174 3.470785 35 H 6.797959 8.064103 8.383658 7.524502 6.151328 36 H 2.940043 4.261536 5.278861 5.290432 4.290539 37 H 1.085433 2.135515 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144949 1.084694 41 H 8.174258 8.951525 8.567818 7.305555 6.341031 42 H 11.858755 12.839033 12.658811 11.460789 10.359800 43 H 11.003319 12.152300 12.248383 11.207898 9.956660 44 H 7.008995 8.164330 8.484999 7.726778 6.498036 45 H 5.334389 6.431920 6.740069 6.042502 4.861856 46 H 6.414692 7.393624 7.255640 6.089194 4.861872 47 H 6.811100 7.960421 8.092335 7.110068 5.798249 48 H 7.818067 8.910432 8.888892 7.764422 6.488264 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507294 5.412222 6.187542 6.972843 7.047368 33 H 3.029397 3.508778 3.876228 3.858897 3.416967 34 H 3.192587 3.612351 4.998960 5.878808 5.632094 35 H 2.761866 4.048080 5.009122 5.062321 4.101980 36 H 7.271815 8.289962 9.586954 10.019027 9.199573 37 H 8.272368 9.073388 10.446772 11.099635 10.461950 38 H 9.975264 10.539594 11.924886 12.764243 12.310584 39 H 8.075248 8.096817 9.378970 10.520015 10.510151 40 H 5.840288 6.067373 7.410398 8.422122 8.265129 41 H 2.147221 1.082981 2.149436 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383489 2.165421 1.084906 44 H 2.739429 3.977595 4.907963 4.960369 4.030941 45 H 3.453173 4.465100 5.683946 6.108619 5.413807 46 H 3.330033 3.685489 4.786077 5.491232 5.257724 47 H 4.009205 4.748954 5.679607 6.002462 5.433544 48 H 2.665091 3.207623 3.966939 4.283529 3.885934 31 32 33 34 35 31 C 0.000000 32 H 6.363728 0.000000 33 H 2.966031 4.162851 0.000000 34 H 4.428285 4.985623 4.936299 0.000000 35 H 2.822194 7.099961 4.713786 3.478326 0.000000 36 H 7.829354 8.731974 8.488232 5.171440 5.219358 37 H 9.082497 8.325770 9.186869 5.558689 6.815444 38 H 10.966880 9.046332 10.806832 6.942789 8.936767 39 H 9.374282 7.323935 9.421134 4.961530 8.060668 40 H 7.073767 6.435771 7.515801 2.703039 5.604242 41 H 3.371248 5.057615 4.094052 3.176232 4.531426 42 H 3.392061 7.729940 4.620948 6.934223 6.071506 43 H 2.137773 7.851810 3.940329 6.552803 4.572820 44 H 2.797354 5.163322 2.684255 3.641854 2.564915 45 H 4.096415 4.613592 3.793028 2.552825 3.055635 46 H 4.260105 7.310224 6.158654 2.615572 3.063796 47 H 4.433334 8.529888 6.745864 3.862378 2.517328 48 H 3.079621 7.764999 5.621527 3.717258 2.482363 36 37 38 39 40 36 H 0.000000 37 H 2.324845 0.000000 38 H 4.726962 2.462525 0.000000 39 H 6.304210 4.963924 4.307898 0.000000 40 H 4.757361 4.302272 4.962781 2.477741 0.000000 41 H 8.185448 8.732002 9.991584 7.243204 5.377436 42 H 11.087160 12.184158 13.834830 11.494571 9.442841 43 H 9.714935 11.114604 13.068615 11.478515 9.188231 44 H 5.965973 7.011595 8.965292 8.253402 6.074682 45 H 4.771308 5.428331 7.243976 6.627381 4.575211 46 H 5.813989 6.860846 8.424719 6.308650 3.967742 47 H 5.432687 7.011836 8.900466 7.515356 5.117008 48 H 6.732076 8.111633 9.907422 8.018038 5.634603 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465626 5.956983 4.509837 0.000000 45 H 4.539661 7.164247 6.067670 1.773165 0.000000 46 H 3.523838 6.455146 6.092755 4.758794 4.400551 47 H 4.916976 6.925707 6.014404 4.911378 4.844924 48 H 3.563084 5.188412 4.586176 4.420200 4.745670 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327057 0.0737501 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8660316608 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8116252021 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= -0.000018 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1692. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3499 3328. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1692. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2239 199. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000160 -0.000003028 -0.000001882 2 9 -0.000000523 -0.000001561 -0.000001033 3 9 0.000002164 0.000002632 0.000001264 4 8 0.000000606 0.000000836 0.000000096 5 7 -0.000001978 0.000000755 0.000000598 6 7 -0.000002133 0.000001470 0.000001478 7 7 -0.000002859 0.000002023 0.000001744 8 7 0.000000343 -0.000000823 -0.000000662 9 7 0.000000129 0.000001972 0.000001237 10 6 -0.000002716 0.000002245 0.000002008 11 6 -0.000002523 0.000001337 0.000001329 12 6 -0.000001456 -0.000000517 -0.000000018 13 6 0.000000176 -0.000000098 -0.000000146 14 6 0.000000728 -0.000001379 -0.000000889 15 6 0.000002305 -0.000001067 -0.000001048 16 6 0.000000342 -0.000001703 -0.000001197 17 6 -0.000000452 -0.000002496 -0.000001618 18 6 0.000000040 -0.000001444 -0.000000812 19 6 -0.000000032 0.000001486 0.000000728 20 6 0.000000043 -0.000000671 -0.000000365 21 6 -0.000000704 -0.000001038 -0.000000589 22 6 -0.000000402 -0.000000487 -0.000000202 23 6 0.000000026 0.000000711 0.000000541 24 6 0.000000759 0.000001076 0.000000694 25 6 0.000000825 0.000000360 0.000000129 26 6 0.000000566 0.000000127 0.000000099 27 6 0.000001233 0.000001248 0.000000561 28 6 0.000001331 0.000001587 0.000000869 29 6 0.000001161 0.000000867 0.000000324 30 6 0.000000516 -0.000000233 -0.000000254 31 6 0.000000056 -0.000000509 -0.000000355 32 1 -0.000002984 0.000003060 0.000002471 33 1 -0.000002280 0.000000700 0.000000896 34 1 0.000000555 0.000000388 0.000000290 35 1 0.000000353 -0.000002000 -0.000001313 36 1 -0.000000646 -0.000003154 -0.000001849 37 1 -0.000001306 -0.000001847 -0.000000971 38 1 -0.000001234 -0.000000654 -0.000000241 39 1 0.000001339 0.000001921 0.000000984 40 1 0.000001303 0.000000698 0.000000186 41 1 0.000001459 0.000001830 0.000000933 42 1 0.000001354 0.000001139 0.000000509 43 1 0.000000142 -0.000000819 -0.000000549 44 1 -0.000001798 -0.000001019 -0.000000340 45 1 -0.000001690 -0.000000557 -0.000000043 46 1 0.000002707 -0.000000439 -0.000000767 47 1 0.000002716 -0.000001963 -0.000001739 48 1 0.000002598 -0.000000963 -0.000001088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003154 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000343 RMS 0.000000064 Search for a local minimum. Step number 40 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 40 DE= -1.73D-11 DEPred=-8.21D-12 R= 2.10D+00 Trust test= 2.10D+00 RLast= 6.48D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00231 0.00301 0.00339 0.00490 0.00638 Eigenvalues --- 0.00874 0.00967 0.01502 0.01583 0.01653 Eigenvalues --- 0.01810 0.01900 0.02044 0.02064 0.02125 Eigenvalues --- 0.02138 0.02156 0.02170 0.02180 0.02192 Eigenvalues --- 0.02197 0.02204 0.02216 0.02225 0.02234 Eigenvalues --- 0.02239 0.02241 0.02274 0.02288 0.02420 Eigenvalues --- 0.02487 0.02580 0.02728 0.03276 0.04686 Eigenvalues --- 0.04755 0.04916 0.05241 0.05463 0.05549 Eigenvalues --- 0.05636 0.06005 0.06063 0.06722 0.07212 Eigenvalues --- 0.07240 0.08458 0.08492 0.09367 0.12639 Eigenvalues --- 0.14988 0.15698 0.15716 0.15910 0.15984 Eigenvalues --- 0.15999 0.16001 0.16004 0.16007 0.16016 Eigenvalues --- 0.16019 0.16091 0.16172 0.16903 0.18493 Eigenvalues --- 0.19152 0.20639 0.21196 0.22009 0.22138 Eigenvalues --- 0.22560 0.22954 0.23379 0.23663 0.23969 Eigenvalues --- 0.24299 0.24734 0.24970 0.24985 0.25029 Eigenvalues --- 0.25231 0.25374 0.25831 0.26054 0.26934 Eigenvalues --- 0.27808 0.28854 0.29600 0.30161 0.30524 Eigenvalues --- 0.31768 0.33511 0.34375 0.34461 0.34551 Eigenvalues --- 0.34603 0.34779 0.34890 0.34966 0.35297 Eigenvalues --- 0.35360 0.35390 0.35428 0.35434 0.35456 Eigenvalues --- 0.35654 0.35913 0.35973 0.36581 0.37216 Eigenvalues --- 0.40497 0.41393 0.42126 0.42303 0.42730 Eigenvalues --- 0.42921 0.43746 0.45373 0.46269 0.46447 Eigenvalues --- 0.46730 0.46982 0.47165 0.47311 0.47770 Eigenvalues --- 0.48115 0.48343 0.49572 0.51327 0.52281 Eigenvalues --- 0.52609 0.54166 0.54737 0.56141 0.59396 Eigenvalues --- 0.63899 0.67437 1.25833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-6.17699664D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.30544843D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002411 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 -0.00000 0.00000 -0.00000 -0.00000 3.27922 R2 3.24077 -0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R4 2.54428 0.00000 0.00000 0.00000 0.00000 2.54429 R5 2.65515 -0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.84976 0.00000 0.00000 0.00000 0.00000 1.84976 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54119 -0.00000 0.00000 -0.00000 -0.00000 2.54119 R9 2.72580 0.00000 0.00000 0.00000 0.00000 2.72580 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49830 -0.00000 0.00000 -0.00000 -0.00000 2.49830 R13 2.46475 -0.00000 0.00000 0.00000 0.00000 2.46475 R14 2.60059 0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19841 0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06076 -0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R26 2.06433 0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70029 -0.00000 0.00000 -0.00000 -0.00000 2.70029 R33 2.65167 -0.00000 0.00000 -0.00000 -0.00000 2.65167 R34 2.65127 0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65140 -0.00000 0.00000 -0.00000 -0.00000 2.65140 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64971 -0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 -0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 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 1.56443 0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85047 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 0.000139 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.556310D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995439 7.984306 6.706316 2 9 0 -2.014304 10.796733 2.824208 3 9 0 2.463742 9.476363 0.054281 4 8 0 1.049216 8.394196 4.507368 5 7 0 1.083031 11.160038 5.095511 6 7 0 2.108694 10.875578 5.924543 7 7 0 2.700849 12.490058 4.453927 8 7 0 -0.529431 7.361494 6.476602 9 7 0 3.814982 4.264220 11.912591 10 6 0 3.051096 11.699998 5.501659 11 6 0 1.454056 12.115004 4.224476 12 6 0 -0.144471 10.404107 5.144608 13 6 0 -0.084089 9.167660 4.204842 14 6 0 -1.387652 8.322016 4.372603 15 6 0 -1.376621 7.099751 3.447386 16 6 0 -1.519682 7.874236 5.800089 17 6 0 -2.201412 7.296727 8.061962 18 6 0 -0.888167 7.035722 7.764634 19 6 0 3.016084 4.736445 11.211058 20 6 0 0.111763 6.450623 8.664182 21 6 0 -0.089848 6.417318 10.052426 22 6 0 0.857276 5.852861 10.892012 23 6 0 2.034526 5.316014 10.349378 24 6 0 2.251841 5.351011 8.964595 25 6 0 1.295138 5.914777 8.134199 26 6 0 0.062859 9.644520 2.768860 27 6 0 1.203652 9.323512 2.033390 28 6 0 1.350574 9.800496 0.738772 29 6 0 0.394181 10.599687 0.128429 30 6 0 -0.749343 10.926287 0.851620 31 6 0 -0.894016 10.448220 2.145029 32 1 0 4.024360 11.736145 5.972248 33 1 0 0.792770 12.501751 3.462267 34 1 0 0.850016 7.941963 5.352325 35 1 0 -2.242498 8.956739 4.125400 36 1 0 -2.739543 7.104424 8.979633 37 1 0 -0.985662 6.851896 10.484659 38 1 0 0.697501 5.832437 11.965098 39 1 0 3.163800 4.934606 8.549068 40 1 0 1.454544 5.937015 7.061512 41 1 0 1.972610 8.706134 2.481044 42 1 0 0.543392 10.955661 -0.885226 43 1 0 -1.529821 11.547837 0.425533 44 1 0 -0.974931 11.057086 4.874124 45 1 0 -0.276426 10.078949 6.177755 46 1 0 -0.498364 6.482901 3.651090 47 1 0 -2.273723 6.494753 3.601386 48 1 0 -1.346465 7.412745 2.400484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893172 0.000000 3 F 8.733753 5.428514 0.000000 4 O 4.621970 4.241505 4.796035 0.000000 5 N 5.414230 3.858017 5.491367 2.827886 0.000000 6 N 5.918006 5.159206 6.045150 3.047644 1.349147 7 N 7.604127 5.268397 5.338114 4.416654 2.190415 8 N 2.553793 5.229311 7.394455 2.726991 4.351596 9 N 9.344847 12.619548 13.023509 8.918716 10.074147 10 C 7.198482 5.800251 5.912991 3.990547 2.080815 11 C 6.558979 3.965869 5.037104 3.753443 1.344738 12 C 4.052455 3.005776 5.794386 2.422953 1.442429 13 C 4.016672 2.878499 4.879948 1.405044 2.474880 14 C 2.853987 2.985707 5.900310 2.441658 3.831611 15 C 3.744813 3.802981 5.648879 2.946834 5.025150 16 C 1.735287 4.200179 7.172781 2.922451 4.250534 17 C 1.714940 6.302310 9.520369 4.940259 5.874740 18 C 2.541740 6.310404 8.754517 4.026001 5.293376 19 C 8.184112 11.505265 12.134478 7.885884 9.077398 20 C 3.979965 7.583807 9.424293 4.683524 5.988102 21 C 4.700463 8.667753 10.762968 5.996097 6.959889 22 C 6.075074 9.888241 11.539797 6.874512 7.862349 23 C 6.759602 10.151822 11.112234 6.676460 7.915875 24 C 6.290311 9.249878 9.821259 5.529391 7.076774 25 C 4.973012 7.936114 8.907054 4.400217 6.065590 26 C 5.254812 2.375976 3.627872 2.357672 2.958183 27 C 6.423555 3.626433 2.351183 2.647271 3.572669 28 C 7.602496 4.082148 1.346378 4.033710 4.571773 29 C 7.848460 3.620339 2.355936 4.946551 5.045830 30 C 6.926591 2.346916 3.614131 4.796956 4.628482 31 C 5.593942 1.355652 4.073115 3.684536 3.622256 32 H 7.993292 6.874454 6.524145 4.708075 3.122816 33 H 6.729167 3.345725 4.853811 4.246176 2.133525 34 H 4.077082 4.769215 5.746979 0.978850 3.236704 35 H 2.858963 2.265116 6.244414 3.361210 4.105458 36 H 2.451050 7.214456 10.600102 6.001613 6.793121 37 H 4.426899 8.677692 11.295087 6.499802 7.202951 38 H 6.776661 10.749604 12.580356 7.893291 8.701908 39 H 7.115661 9.692849 9.658108 5.724996 7.417053 40 H 4.911202 7.321510 7.914970 3.567307 5.593134 41 H 6.561666 4.514848 2.592999 2.248544 3.694379 42 H 8.887281 4.508544 2.599758 5.991412 6.008510 43 H 7.368515 2.559789 4.514131 5.766997 5.365265 44 H 4.108692 2.313058 6.128135 3.364916 2.072394 45 H 3.472742 3.844699 6.735618 2.717703 2.046492 46 H 4.221848 4.646607 5.538224 2.604086 5.144198 47 H 3.518555 4.379307 6.626879 3.933269 5.938441 48 H 4.646072 3.475187 4.927562 3.337888 5.216113 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428686 6.389687 0.000000 9 N 9.081750 11.159631 7.616889 0.000000 10 C 1.321598 1.358164 5.709055 9.847556 0.000000 11 C 2.203397 1.322046 5.621579 11.239034 2.086615 12 C 2.430501 3.595007 3.343636 9.958969 3.466766 13 C 3.268433 4.342379 2.936233 9.932567 4.233657 14 C 4.599308 5.839095 2.466973 10.019208 5.691047 15 C 5.704436 6.833323 3.156325 10.327278 6.707234 16 C 4.710483 6.397722 1.304290 8.879951 5.968042 17 C 5.996144 8.001298 2.305012 7.760183 7.316611 18 C 5.206880 7.320628 1.376171 6.856120 6.511092 19 C 8.152272 10.289640 6.471215 1.163350 9.004973 20 C 5.574368 7.804127 2.454857 5.389467 6.796850 21 C 6.461353 8.718334 3.724408 4.831537 7.647334 22 C 7.174224 9.428685 4.867728 3.509043 8.249714 23 C 7.105872 9.309524 5.075062 2.592283 8.080164 24 C 6.307396 8.456579 4.238824 3.509302 7.276014 25 C 5.491266 7.665165 2.858264 4.832204 6.594122 26 C 3.957181 4.230311 4.394356 11.253172 4.541226 27 C 4.285917 4.257654 5.157056 11.402372 4.592344 28 C 5.350025 4.781147 6.511977 12.711329 5.402312 29 C 6.050670 5.253965 7.185976 13.809652 6.094381 30 C 5.822843 5.227411 6.663073 13.695301 6.055149 31 C 4.845990 4.735310 5.331353 12.482859 5.328960 32 H 2.100625 2.150666 6.334742 9.547835 1.081667 33 H 3.230928 2.150416 6.103825 12.181898 3.146738 34 H 3.243115 4.991780 1.871848 8.084176 4.357738 35 H 5.084459 6.085142 3.317764 10.924886 6.118962 36 H 6.860071 8.892971 3.349006 7.722098 8.169890 37 H 6.823468 9.041513 4.066000 5.637485 8.039266 38 H 7.994563 10.234989 5.828118 3.490093 9.041224 39 H 6.580010 8.606356 4.881071 3.490951 7.420912 40 H 5.109795 7.162063 2.511456 5.648263 6.180137 41 H 4.072185 4.329051 4.902321 10.586737 4.387535 42 H 6.987813 5.959493 8.262293 14.807525 6.901805 43 H 6.627958 5.917289 7.425745 14.614051 6.839225 44 H 3.262678 3.967535 4.052630 10.891570 4.125049 45 H 2.527356 4.201094 2.745521 9.134497 3.762619 46 H 5.591149 6.853135 2.959123 9.580182 6.575818 47 H 6.617723 7.836891 3.472846 10.541524 7.685005 48 H 6.028958 6.810029 4.157513 11.270933 6.880143 11 12 13 14 15 11 C 0.000000 12 C 2.515770 0.000000 13 C 3.324622 1.554222 0.000000 14 C 4.741731 2.544916 1.562861 0.000000 15 C 5.811142 3.913761 2.553552 1.532996 0.000000 16 C 5.413852 2.953152 2.505731 1.501884 2.481028 17 C 7.162719 4.732629 4.781299 3.914689 4.691842 18 C 6.619504 4.331702 4.226562 3.661955 4.345263 19 C 10.280826 8.883316 8.850638 8.888963 9.227983 20 C 7.321063 5.299349 5.225549 4.916097 5.463663 21 C 8.295316 6.323302 6.462094 6.129645 6.763730 22 C 9.166604 7.399324 7.522786 7.323874 7.871943 23 C 9.169386 7.597786 7.555067 7.514598 7.902856 24 C 8.298000 6.772621 6.532889 6.569564 6.831063 25 C 7.331713 5.582492 5.284257 5.209776 5.523466 26 C 3.187089 2.502825 1.520208 2.534757 3.001392 27 C 3.557526 3.558763 2.529381 3.631772 3.688130 28 C 4.185426 4.691577 3.804258 4.784194 4.697681 29 C 4.494121 5.048806 4.347020 5.135730 5.138168 30 C 4.200497 4.366725 3.844402 4.425719 4.666247 31 C 3.551860 3.092124 2.557076 3.118735 3.625091 32 H 3.131246 4.454038 5.157537 6.595833 7.552593 33 H 1.080664 2.847596 3.526537 4.801369 5.821347 34 H 4.364766 2.663513 1.921355 2.472135 3.048938 35 H 4.863020 2.745064 2.170144 1.093044 2.158205 36 H 8.081071 5.685924 5.840121 4.953268 5.697660 37 H 8.534777 6.468535 6.753643 6.299212 7.052481 38 H 9.998013 8.253979 8.482698 8.257835 8.857735 39 H 8.554732 7.242268 6.880395 7.045078 7.164526 40 H 6.798259 5.117253 4.578758 4.582197 4.735964 41 H 3.863787 3.802593 2.722958 3.875165 3.838181 42 H 5.318123 6.093953 5.431341 6.189489 6.109502 43 H 4.863863 5.049453 4.694524 5.099558 5.379641 44 H 2.727859 1.090508 2.193505 2.811133 4.225806 45 H 3.309892 1.091115 2.181703 2.753219 4.188193 46 H 5.988431 4.210902 2.772400 2.166508 1.092399 47 H 6.772872 4.711506 3.507575 2.172276 1.092945 48 H 5.768978 4.233587 2.815853 2.172032 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726415 6.610152 5.692774 0.000000 20 C 3.590448 2.535614 1.466761 4.226116 0.000000 21 C 4.716927 3.032163 2.500745 3.716796 1.403202 22 C 5.971899 4.410160 3.771767 2.451249 2.424116 23 C 6.314501 5.205638 4.263851 1.428932 2.797184 24 C 5.532192 4.942876 3.760028 2.451194 2.424733 25 C 4.148586 3.760435 2.481918 3.717146 1.402993 26 C 3.850544 6.217393 5.715596 10.202031 6.705087 27 C 4.868775 7.214291 6.515892 10.419005 7.308428 28 C 6.129093 8.515549 7.875194 11.751056 8.693011 29 C 6.577133 8.977059 8.523960 12.809240 9.494923 30 C 5.864792 8.201905 7.933822 12.641619 9.044844 31 C 4.514013 6.830174 6.574582 11.406407 7.713088 32 H 6.758726 7.926889 7.031326 8.800996 7.105749 33 H 5.676860 7.564033 7.156353 11.193161 8.008736 34 H 2.412581 4.131546 3.108342 7.020822 3.706415 35 H 2.121051 4.272452 4.332268 9.781109 5.694181 36 H 3.491443 1.081058 2.215521 6.611642 2.942262 37 H 4.824474 2.746887 2.727972 4.584403 2.163214 38 H 6.862374 5.077629 4.648240 2.673125 3.409001 39 H 6.175218 5.882380 4.631248 2.673439 3.409764 40 H 3.766965 4.026876 2.681386 4.593311 2.152999 41 H 4.889194 7.110241 6.236236 9.646782 6.839684 42 H 7.644925 10.048577 9.603924 13.824360 10.567538 43 H 6.510092 8.765729 8.639057 13.542077 9.826074 44 H 3.359270 5.080046 4.953175 9.799766 6.063410 45 H 2.559117 3.872541 3.486208 8.044694 4.415627 46 H 2.756283 4.797757 4.168789 8.517896 5.050187 47 H 2.702932 4.532673 4.420978 9.432963 5.596820 48 H 3.435156 5.726843 5.396878 10.189241 6.502771 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411227 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967966 8.999632 8.949172 7.849395 6.649539 27 C 8.626937 9.520535 9.268551 8.057361 6.989114 28 C 10.013234 10.904837 10.627423 9.395444 8.354295 29 C 10.780176 11.772915 11.622208 10.444009 9.319467 30 C 10.267452 11.363554 11.376840 10.291316 9.073649 31 C 8.911889 10.034643 10.110748 9.076587 7.823980 32 H 7.865397 8.297441 8.021021 7.270894 6.783141 33 H 9.012743 9.970608 10.030407 9.139890 8.091203 34 H 5.029795 5.920518 5.767947 4.661185 3.470799 35 H 6.797955 8.064099 8.383657 7.524504 6.151331 36 H 2.940048 4.261539 5.278858 5.290425 4.290532 37 H 1.085433 2.135516 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144950 1.084695 41 H 8.174242 8.951509 8.567813 7.305563 6.341041 42 H 11.858742 12.839020 12.658808 11.460797 10.359810 43 H 11.003309 12.152291 12.248383 11.207908 9.956671 44 H 7.008968 8.164308 8.484995 7.726791 6.498050 45 H 5.334363 6.431899 6.740066 6.042517 4.861874 46 H 6.414692 7.393623 7.255633 6.089182 4.861860 47 H 6.811109 7.960428 8.092331 7.110055 5.798236 48 H 7.818067 8.910431 8.888886 7.764413 6.488256 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507275 5.412189 6.187499 6.972801 7.047336 33 H 3.029414 3.508806 3.876255 3.858911 3.416969 34 H 3.192586 3.612349 4.998958 5.878807 5.632094 35 H 2.761868 4.048083 5.009126 5.062325 4.101983 36 H 7.271812 8.289959 9.586952 10.019027 9.199572 37 H 8.272345 9.073363 10.446748 11.099612 10.461929 38 H 9.975246 10.539574 11.924864 12.764223 12.310567 39 H 8.075267 8.096835 9.378988 10.520033 10.510168 40 H 5.840312 6.067398 7.410421 8.422144 8.265150 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383488 2.165420 1.084906 44 H 2.739431 3.977596 4.907966 4.960373 4.030948 45 H 3.453173 4.465095 5.683942 6.108619 5.413811 46 H 3.330036 3.685496 4.786085 5.491239 5.257728 47 H 4.009207 4.748960 5.679615 6.002468 5.433547 48 H 2.665093 3.207629 3.966946 4.283536 3.885938 31 32 33 34 35 31 C 0.000000 32 H 6.363707 0.000000 33 H 2.966033 4.162851 0.000000 34 H 4.428285 4.985637 4.936321 0.000000 35 H 2.822195 7.099961 4.713779 3.478326 0.000000 36 H 7.829352 8.731986 8.488210 5.171438 5.219358 37 H 9.082476 8.325746 9.186821 5.558670 6.815436 38 H 10.966864 9.046325 10.806801 6.942775 8.936762 39 H 9.374301 7.324035 9.421200 4.961549 8.060673 40 H 7.073789 6.435864 7.515867 2.703071 5.604248 41 H 3.371248 5.057583 4.094085 3.176229 4.531429 42 H 3.392062 7.729893 4.620961 6.934222 6.071510 43 H 2.137773 7.851779 3.940322 6.552803 4.572823 44 H 2.797360 5.163323 2.684244 3.641853 2.564911 45 H 4.096419 4.613598 3.793023 2.552825 3.055643 46 H 4.260107 7.310224 6.158672 2.615567 3.063796 47 H 4.433335 8.529889 6.745869 3.862376 2.517327 48 H 3.079623 7.764988 5.621539 3.717253 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324860 0.000000 38 H 4.726967 2.462526 0.000000 39 H 6.304201 4.963924 4.307898 0.000000 40 H 4.757351 4.302271 4.962781 2.477742 0.000000 41 H 8.185445 8.731976 9.991561 7.243222 5.377462 42 H 11.087160 12.184136 13.834810 11.494588 9.442862 43 H 9.714935 11.114584 13.068600 11.478533 9.188251 44 H 5.965953 7.011550 8.965260 8.253428 6.074713 45 H 4.771297 5.428288 7.243945 6.627409 4.575248 46 H 5.813995 6.860851 8.424720 6.308633 3.967722 47 H 5.432699 7.011854 8.900478 7.515336 5.116983 48 H 6.732082 8.111635 9.907422 8.018027 5.634591 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465625 5.956988 4.509845 0.000000 45 H 4.539654 7.164246 6.067675 1.773165 0.000000 46 H 3.523846 6.455153 6.092758 4.758792 4.400552 47 H 4.916982 6.925714 6.014406 4.911374 4.844928 48 H 3.563089 5.188420 4.586179 4.420199 4.745673 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327058 0.0737500 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8660557225 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8116492499 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= 0.000022 0.000006 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3312. 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 3.66D-15 for 3312. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3619 723. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000304 -0.000003005 -0.000001839 2 9 -0.000000402 -0.000001636 -0.000000885 3 9 0.000002187 0.000002601 0.000001247 4 8 0.000000695 0.000000661 0.000000481 5 7 -0.000002131 0.000000826 0.000000975 6 7 -0.000002254 0.000001423 0.000001186 7 7 -0.000002726 0.000002278 0.000001947 8 7 0.000000356 -0.000000861 -0.000000695 9 7 0.000000111 0.000001978 0.000001213 10 6 -0.000002721 0.000002276 0.000001974 11 6 -0.000002421 0.000000850 0.000001058 12 6 -0.000001385 -0.000000334 -0.000000022 13 6 0.000000030 -0.000000121 -0.000000194 14 6 0.000000813 -0.000001224 -0.000001001 15 6 0.000002275 -0.000001131 -0.000001144 16 6 0.000000530 -0.000001707 -0.000001014 17 6 -0.000000341 -0.000002547 -0.000001582 18 6 0.000000070 -0.000001391 -0.000000874 19 6 0.000000171 0.000001374 0.000000950 20 6 0.000000014 -0.000000665 -0.000000503 21 6 -0.000000706 -0.000001067 -0.000000563 22 6 -0.000000744 -0.000000360 -0.000000119 23 6 0.000000116 0.000000678 0.000000413 24 6 0.000000789 0.000001121 0.000000516 25 6 0.000000735 0.000000449 0.000000123 26 6 0.000000450 0.000000193 -0.000000021 27 6 0.000001180 0.000001251 0.000000610 28 6 0.000001381 0.000001604 0.000000802 29 6 0.000001161 0.000000864 0.000000289 30 6 0.000000438 -0.000000227 -0.000000171 31 6 0.000000104 -0.000000544 -0.000000312 32 1 -0.000002990 0.000003069 0.000002490 33 1 -0.000002294 0.000000729 0.000000828 34 1 0.000000591 0.000000437 0.000000208 35 1 0.000000339 -0.000001954 -0.000001340 36 1 -0.000000725 -0.000003136 -0.000001880 37 1 -0.000001296 -0.000001913 -0.000000954 38 1 -0.000001243 -0.000000694 -0.000000200 39 1 0.000001390 0.000001943 0.000000977 40 1 0.000001347 0.000000713 0.000000227 41 1 0.000001444 0.000001857 0.000000890 42 1 0.000001362 0.000001144 0.000000475 43 1 0.000000150 -0.000000814 -0.000000550 44 1 -0.000001875 -0.000001008 -0.000000344 45 1 -0.000001710 -0.000000653 -0.000000122 46 1 0.000002716 -0.000000429 -0.000000755 47 1 0.000002727 -0.000001932 -0.000001714 48 1 0.000002598 -0.000000966 -0.000001079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003136 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000252 RMS 0.000000045 Search for a local minimum. Step number 41 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 41 DE= 3.23D-11 DEPred=-1.56D-11 R=-2.07D+00 Trust test=-2.07D+00 RLast= 7.63D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 ITU= 0 Eigenvalues --- 0.00226 0.00282 0.00319 0.00440 0.00719 Eigenvalues --- 0.00866 0.00957 0.01488 0.01586 0.01654 Eigenvalues --- 0.01810 0.01899 0.02044 0.02064 0.02125 Eigenvalues --- 0.02138 0.02154 0.02170 0.02180 0.02193 Eigenvalues --- 0.02197 0.02204 0.02217 0.02225 0.02234 Eigenvalues --- 0.02238 0.02242 0.02271 0.02288 0.02420 Eigenvalues --- 0.02485 0.02551 0.02749 0.03267 0.04679 Eigenvalues --- 0.04753 0.04896 0.05248 0.05469 0.05557 Eigenvalues --- 0.05635 0.06036 0.06067 0.06741 0.07211 Eigenvalues --- 0.07319 0.08457 0.08501 0.09344 0.12688 Eigenvalues --- 0.15225 0.15690 0.15749 0.15919 0.15985 Eigenvalues --- 0.15998 0.16001 0.16003 0.16007 0.16016 Eigenvalues --- 0.16021 0.16090 0.16185 0.16977 0.18539 Eigenvalues --- 0.19285 0.20584 0.21211 0.22013 0.22121 Eigenvalues --- 0.22551 0.22954 0.23389 0.23657 0.23978 Eigenvalues --- 0.24305 0.24737 0.24964 0.24989 0.25037 Eigenvalues --- 0.25239 0.25375 0.25828 0.26020 0.26901 Eigenvalues --- 0.27635 0.28964 0.29616 0.30160 0.30564 Eigenvalues --- 0.31818 0.33509 0.34390 0.34463 0.34590 Eigenvalues --- 0.34605 0.34779 0.34900 0.34961 0.35297 Eigenvalues --- 0.35361 0.35390 0.35424 0.35433 0.35458 Eigenvalues --- 0.35654 0.35913 0.35979 0.36577 0.37253 Eigenvalues --- 0.40674 0.41382 0.42225 0.42306 0.42630 Eigenvalues --- 0.42959 0.43797 0.45373 0.46260 0.46482 Eigenvalues --- 0.46791 0.47018 0.47161 0.47350 0.47783 Eigenvalues --- 0.48150 0.48417 0.49579 0.51644 0.52408 Eigenvalues --- 0.52552 0.54161 0.54768 0.56187 0.59419 Eigenvalues --- 0.64091 0.67520 1.25843 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-3.26726627D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.26091462D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002334 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 0.00000 0.00000 0.00000 0.00000 3.27922 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56181 -0.00000 0.00000 0.00000 0.00000 2.56181 R4 2.54429 0.00000 0.00000 -0.00000 -0.00000 2.54428 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.84976 0.00000 0.00000 -0.00000 -0.00000 1.84976 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54119 -0.00000 0.00000 0.00000 0.00000 2.54119 R9 2.72580 -0.00000 0.00000 -0.00000 -0.00000 2.72580 R10 2.49746 -0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49830 0.00000 0.00000 0.00000 0.00000 2.49830 R13 2.46475 -0.00000 0.00000 -0.00000 -0.00000 2.46475 R14 2.60059 -0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19841 -0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 -0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06076 0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 -0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 -0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70029 0.00000 0.00000 -0.00000 -0.00000 2.70029 R33 2.65167 0.00000 0.00000 0.00000 0.00000 2.65167 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65140 0.00000 0.00000 0.00000 0.00000 2.65140 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64971 0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 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 1.56443 -0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85047 0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 0.03241 D103 0.00100 -0.00000 0.00000 0.00000 0.00000 0.00100 D104 3.13693 -0.00000 0.00000 0.00000 0.00000 3.13693 D105 -0.02773 0.00000 0.00000 0.00000 0.00000 -0.02773 D106 3.10241 0.00000 0.00000 0.00000 0.00000 3.10241 D107 -3.13141 0.00000 0.00000 -0.00000 -0.00000 -3.13141 D108 -0.00128 0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.13922 0.00000 0.00000 0.00000 0.00000 3.13922 D110 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D111 0.00334 0.00000 0.00000 0.00000 0.00000 0.00334 D112 -3.13584 -0.00000 0.00000 -0.00000 -0.00000 -3.13584 D113 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D114 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D115 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 D116 3.14016 -0.00000 0.00000 -0.00000 -0.00000 3.14016 D117 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D120 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D121 3.13079 -0.00000 0.00000 0.00000 0.00000 3.13079 D122 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.078016D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995442 7.984300 6.706313 2 9 0 -2.014303 10.796742 2.824214 3 9 0 2.463722 9.476347 0.054266 4 8 0 1.049215 8.394199 4.507366 5 7 0 1.083040 11.160033 5.095514 6 7 0 2.108690 10.875574 5.924563 7 7 0 2.700878 12.490031 4.453935 8 7 0 -0.529430 7.361501 6.476603 9 7 0 3.814988 4.264237 11.912595 10 6 0 3.051104 11.699981 5.501681 11 6 0 1.454086 12.114984 4.224471 12 6 0 -0.144468 10.404112 5.144605 13 6 0 -0.084090 9.167664 4.204840 14 6 0 -1.387653 8.322022 4.372604 15 6 0 -1.376628 7.099757 3.447387 16 6 0 -1.519682 7.874241 5.800090 17 6 0 -2.201415 7.296719 8.061958 18 6 0 -0.888168 7.035722 7.764633 19 6 0 3.016088 4.736459 11.211061 20 6 0 0.111763 6.450626 8.664182 21 6 0 -0.089865 6.417288 10.052422 22 6 0 0.857261 5.852834 10.892010 23 6 0 2.034530 5.316024 10.349379 24 6 0 2.251862 5.351054 8.964600 25 6 0 1.295157 5.914815 8.134204 26 6 0 0.062855 9.644522 2.768857 27 6 0 1.203642 9.323506 2.033381 28 6 0 1.350560 9.800487 0.738761 29 6 0 0.394168 10.599681 0.128423 30 6 0 -0.749351 10.926288 0.851619 31 6 0 -0.894019 10.448224 2.145030 32 1 0 4.024362 11.736125 5.972284 33 1 0 0.792814 12.501727 3.462248 34 1 0 0.850015 7.941969 5.352324 35 1 0 -2.242498 8.956747 4.125403 36 1 0 -2.739548 7.104412 8.979627 37 1 0 -0.985693 6.851836 10.484654 38 1 0 0.697472 5.832384 11.965092 39 1 0 3.163835 4.934677 8.549076 40 1 0 1.454576 5.937078 7.061519 41 1 0 1.972600 8.706125 2.481033 42 1 0 0.543374 10.955652 -0.885234 43 1 0 -1.529829 11.547841 0.425535 44 1 0 -0.974923 11.057096 4.874118 45 1 0 -0.276429 10.078954 6.177751 46 1 0 -0.498371 6.482906 3.651088 47 1 0 -2.273730 6.494761 3.601390 48 1 0 -1.346475 7.412751 2.400484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893175 0.000000 3 F 8.733751 5.428514 0.000000 4 O 4.621973 4.241503 4.796038 0.000000 5 N 5.414237 3.858020 5.491381 2.827879 0.000000 6 N 5.918002 5.159210 6.045186 3.047647 1.349147 7 N 7.604135 5.268410 5.338129 4.416637 2.190415 8 N 2.553793 5.229309 7.394455 2.726991 4.351587 9 N 9.344848 12.619545 13.023517 8.918717 10.074132 10 C 7.198482 5.800260 5.913028 3.990541 2.080815 11 C 6.558992 3.965879 5.037100 3.753423 1.344738 12 C 4.052465 3.005770 5.794390 2.422953 1.442429 13 C 4.016676 2.878497 4.879949 1.405045 2.474879 14 C 2.853986 2.985706 5.900306 2.441658 3.831610 15 C 3.744806 3.802982 5.648871 2.946837 5.025149 16 C 1.735287 4.200178 7.172778 2.922451 4.250531 17 C 1.714940 6.302312 9.520369 4.940261 5.874745 18 C 2.541740 6.310403 8.754518 4.026003 5.293373 19 C 8.184113 11.505262 12.134485 7.885885 9.077384 20 C 3.979966 7.583805 9.424296 4.683526 5.988095 21 C 4.700463 8.667761 10.762983 5.996110 6.959905 22 C 6.075074 9.888247 11.539812 6.874523 7.862360 23 C 6.759604 10.151819 11.112240 6.676461 7.915863 24 C 6.290313 9.249866 9.821253 5.529379 7.076738 25 C 4.973014 7.936102 8.907045 4.400203 6.065553 26 C 5.254814 2.375976 3.627872 2.357674 2.958189 27 C 6.423556 3.626432 2.351183 2.647274 3.572678 28 C 7.602495 4.082148 1.346378 4.033712 4.571785 29 C 7.848459 3.620339 2.355936 4.946553 5.045843 30 C 6.926591 2.346917 3.614131 4.796957 4.628492 31 C 5.593943 1.355652 4.073115 3.684536 3.622263 32 H 7.993287 6.874464 6.524196 4.708073 3.122816 33 H 6.729189 3.345738 4.853782 4.246151 2.133525 34 H 4.077084 4.769213 5.746981 0.978850 3.236694 35 H 2.858964 2.265115 6.244410 3.361210 4.105458 36 H 2.451049 7.214457 10.600103 6.001616 6.793128 37 H 4.426897 8.677710 11.295111 6.499823 7.202989 38 H 6.776659 10.749615 12.580378 7.893308 8.701932 39 H 7.115663 9.692830 9.658092 5.724975 7.416998 40 H 4.911206 7.321489 7.914948 3.567276 5.593074 41 H 6.561667 4.514848 2.592999 2.248547 3.694387 42 H 8.887280 4.508544 2.599758 5.991415 6.008523 43 H 7.368515 2.559790 4.514131 5.766998 5.365275 44 H 4.108712 2.313050 6.128134 3.364916 2.072396 45 H 3.472749 3.844689 6.735625 2.717704 2.046491 46 H 4.221842 4.646607 5.538214 2.604088 5.144195 47 H 3.518542 4.379309 6.626870 3.933270 5.938440 48 H 4.646065 3.475189 4.927553 3.337892 5.216115 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428671 6.389671 0.000000 9 N 9.081726 11.159594 7.616890 0.000000 10 C 1.321598 1.358164 5.709037 9.847519 0.000000 11 C 2.203397 1.322046 5.621568 11.239010 2.086615 12 C 2.430500 3.595007 3.343635 9.958968 3.466765 13 C 3.268438 4.342375 2.936232 9.932567 4.233659 14 C 4.599306 5.839093 2.466974 10.019209 5.691045 15 C 5.704439 6.833319 3.156328 10.327284 6.707235 16 C 4.710475 6.397716 1.304290 8.879952 5.968033 17 C 5.996137 8.001300 2.305012 7.760184 7.316604 18 C 5.206868 7.320618 1.376171 6.856120 6.511077 19 C 8.152249 10.289606 6.471216 1.163350 9.004937 20 C 5.574351 7.804108 2.454857 5.389467 6.796828 21 C 6.461361 8.718344 3.724411 4.831537 7.647338 22 C 7.174226 9.428686 4.867731 3.509043 8.249710 23 C 7.105850 9.309493 5.075063 2.592283 8.080131 24 C 6.307349 8.456519 4.238822 3.509303 7.275952 25 C 5.491218 7.665109 2.858261 4.832204 6.594063 26 C 3.957197 4.230317 4.394356 11.253173 4.541242 27 C 4.285944 4.257661 5.157056 11.402376 4.592369 28 C 5.350057 4.781163 6.511977 12.711335 5.402345 29 C 6.050698 5.253989 7.185975 13.809655 6.094414 30 C 5.822863 5.227433 6.663072 13.695303 6.055175 31 C 4.846004 4.735325 5.331352 12.482859 5.328978 32 H 2.100625 2.150666 6.334721 9.547788 1.081667 33 H 3.230928 2.150416 6.103817 12.181877 3.146738 34 H 3.243109 4.991760 1.871848 8.084177 4.357724 35 H 5.084458 6.085146 3.317764 10.924887 6.118963 36 H 6.860065 8.892976 3.349007 7.722101 8.169885 37 H 6.823496 9.041550 4.066006 5.637484 8.039295 38 H 7.994579 10.235008 5.828121 3.490093 9.041237 39 H 6.579943 8.606270 4.881068 3.490952 7.420826 40 H 5.109723 7.161980 2.511451 5.648263 6.180052 41 H 4.072214 4.329050 4.902321 10.586743 4.387558 42 H 6.987844 5.959519 8.262293 14.807529 6.901842 43 H 6.627976 5.917314 7.425743 14.614051 6.839251 44 H 3.262675 3.967539 4.052634 10.891572 4.125049 45 H 2.527350 4.201094 2.745519 9.134499 3.762616 46 H 5.591152 6.853124 2.959127 9.580191 6.575815 47 H 6.617722 7.836888 3.472848 10.541529 7.685003 48 H 6.028967 6.810030 4.157516 11.270940 6.880151 11 12 13 14 15 11 C 0.000000 12 C 2.515771 0.000000 13 C 3.324615 1.554222 0.000000 14 C 4.741728 2.544915 1.562860 0.000000 15 C 5.811135 3.913761 2.553552 1.532997 0.000000 16 C 5.413849 2.953154 2.505731 1.501884 2.481028 17 C 7.162728 4.732639 4.781303 3.914689 4.691837 18 C 6.619501 4.331707 4.226564 3.661955 4.345263 19 C 10.280803 8.883315 8.850639 8.888965 9.227988 20 C 7.321053 5.299352 5.225551 4.916097 5.463665 21 C 8.295333 6.323324 6.462107 6.129650 6.763728 22 C 9.166613 7.399342 7.522798 7.323878 7.871943 23 C 9.169366 7.597786 7.555068 7.514600 7.902861 24 C 8.297953 6.772604 6.532879 6.569563 6.831072 25 C 7.331668 5.582473 5.284245 5.209774 5.523475 26 C 3.187086 2.502826 1.520208 2.534755 3.001389 27 C 3.557519 3.558767 2.529382 3.631769 3.688124 28 C 4.185425 4.691580 3.804259 4.784191 4.697674 29 C 4.494127 5.048808 4.347020 5.135727 5.138162 30 C 4.200507 4.366724 3.844402 4.425717 4.666243 31 C 3.551867 3.092123 2.557076 3.118733 3.625089 32 H 3.131246 4.454038 5.157541 6.595831 7.552595 33 H 1.080664 2.847597 3.526525 4.801366 5.821337 34 H 4.364746 2.663511 1.921354 2.472135 3.048942 35 H 4.863024 2.745063 2.170143 1.093044 2.158205 36 H 8.081083 5.685935 5.840125 4.953267 5.697654 37 H 8.534819 6.468574 6.753666 6.299220 7.052476 38 H 9.998037 8.254006 8.482715 8.257840 8.857733 39 H 8.554663 7.242238 6.880377 7.045074 7.164538 40 H 6.798188 5.117215 4.578733 4.582193 4.735978 41 H 3.863774 3.802598 2.722959 3.875162 3.838175 42 H 5.318132 6.093954 5.431341 6.189486 6.109496 43 H 4.863878 5.049451 4.694523 5.099556 5.379638 44 H 2.727865 1.090508 2.193506 2.811138 4.225809 45 H 3.309894 1.091115 2.181702 2.753214 4.188191 46 H 5.988418 4.210902 2.772399 2.166508 1.092399 47 H 6.772868 4.711506 3.507575 2.172276 1.092945 48 H 5.768974 4.233587 2.815854 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726415 6.610153 5.692775 0.000000 20 C 3.590448 2.535615 1.466761 4.226117 0.000000 21 C 4.716929 3.032160 2.500745 3.716796 1.403202 22 C 5.971900 4.410158 3.771767 2.451249 2.424116 23 C 6.314502 5.205639 4.263852 1.428932 2.797185 24 C 5.532191 4.942879 3.760028 2.451194 2.424734 25 C 4.148584 3.760438 2.481919 3.717147 1.402993 26 C 3.850544 6.217396 5.715598 10.202033 6.705089 27 C 4.868773 7.214293 6.515894 10.419010 7.308430 28 C 6.129091 8.515550 7.875195 11.751060 8.693013 29 C 6.577131 8.977059 8.523961 12.809243 9.494925 30 C 5.864790 8.201905 7.933823 12.641620 9.044845 31 C 4.514012 6.830176 6.574583 11.406407 7.713088 32 H 6.758714 7.926876 7.031305 8.800950 7.105719 33 H 5.676862 7.564049 7.156355 11.193142 8.008731 34 H 2.412581 4.131548 3.108343 7.020823 3.706416 35 H 2.121051 4.272452 4.332268 9.781110 5.694181 36 H 3.491442 1.081058 2.215522 6.611645 2.942264 37 H 4.824479 2.746881 2.727973 4.584402 2.163215 38 H 6.862376 5.077626 4.648240 2.673125 3.409001 39 H 6.175216 5.882383 4.631249 2.673440 3.409764 40 H 3.766963 4.026881 2.681387 4.593311 2.152999 41 H 4.889193 7.110243 6.236239 9.646787 6.839688 42 H 7.644923 10.048577 9.603925 13.824364 10.567540 43 H 6.510090 8.765730 8.639057 13.542077 9.826074 44 H 3.359279 5.080063 4.953186 9.799769 6.063418 45 H 2.559114 3.872550 3.486213 8.044696 4.415631 46 H 2.756284 4.797753 4.168790 8.517904 5.050190 47 H 2.702930 4.532663 4.420974 9.432968 5.596819 48 H 3.435156 5.726838 5.396878 10.189247 6.502773 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967979 8.999644 8.949174 7.849386 6.649528 27 C 8.626951 9.520548 9.268555 8.057353 6.989104 28 C 10.013248 10.904851 10.627427 9.395437 8.354285 29 C 10.780189 11.772928 11.622211 10.444001 9.319457 30 C 10.267463 11.363564 11.376841 10.291307 9.073639 31 C 8.911900 10.034652 10.110748 9.076577 7.823969 32 H 7.865394 8.297430 8.020979 7.270822 6.783075 33 H 9.012764 9.970621 10.030392 9.139848 8.091163 34 H 5.029806 5.920528 5.767948 4.661175 3.470786 35 H 6.797959 8.064103 8.383658 7.524502 6.151328 36 H 2.940043 4.261536 5.278861 5.290431 4.290539 37 H 1.085433 2.135515 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144949 1.084694 41 H 8.174257 8.951524 8.567818 7.305555 6.341032 42 H 11.858755 12.839032 12.658811 11.460789 10.359801 43 H 11.003319 12.152300 12.248383 11.207899 9.956661 44 H 7.008993 8.164329 8.484999 7.726778 6.498036 45 H 5.334387 6.431919 6.740069 6.042502 4.861856 46 H 6.414692 7.393624 7.255640 6.089194 4.861872 47 H 6.811100 7.960421 8.092335 7.110068 5.798248 48 H 7.818067 8.910432 8.888892 7.764422 6.488264 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507294 5.412222 6.187541 6.972842 7.047367 33 H 3.029398 3.508779 3.876229 3.858897 3.416967 34 H 3.192587 3.612351 4.998960 5.878808 5.632094 35 H 2.761866 4.048080 5.009122 5.062321 4.101981 36 H 7.271814 8.289961 9.586953 10.019027 9.199573 37 H 8.272367 9.073387 10.446772 11.099634 10.461949 38 H 9.975263 10.539593 11.924885 12.764242 12.310583 39 H 8.075249 8.096818 9.378971 10.520016 10.510151 40 H 5.840289 6.067374 7.410399 8.422123 8.265130 41 H 2.147221 1.082981 2.149436 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383489 2.165421 1.084906 44 H 2.739430 3.977596 4.907964 4.960369 4.030942 45 H 3.453173 4.465099 5.683946 6.108619 5.413808 46 H 3.330033 3.685489 4.786077 5.491232 5.257724 47 H 4.009206 4.748954 5.679608 6.002462 5.433544 48 H 2.665091 3.207623 3.966939 4.283530 3.885934 31 32 33 34 35 31 C 0.000000 32 H 6.363728 0.000000 33 H 2.966032 4.162851 0.000000 34 H 4.428285 4.985624 4.936299 0.000000 35 H 2.822194 7.099961 4.713786 3.478326 0.000000 36 H 7.829354 8.731974 8.488231 5.171440 5.219358 37 H 9.082496 8.325768 9.186868 5.558689 6.815444 38 H 10.966880 9.046332 10.806831 6.942789 8.936767 39 H 9.374283 7.323938 9.421136 4.961531 8.060668 40 H 7.073768 6.435773 7.515803 2.703040 5.604243 41 H 3.371248 5.057614 4.094053 3.176232 4.531426 42 H 3.392061 7.729939 4.620948 6.934223 6.071507 43 H 2.137773 7.851809 3.940329 6.552803 4.572821 44 H 2.797355 5.163322 2.684255 3.641854 2.564915 45 H 4.096415 4.613592 3.793028 2.552824 3.055636 46 H 4.260105 7.310224 6.158654 2.615572 3.063796 47 H 4.433334 8.529888 6.745864 3.862378 2.517328 48 H 3.079622 7.764999 5.621528 3.717258 2.482363 36 37 38 39 40 36 H 0.000000 37 H 2.324846 0.000000 38 H 4.726962 2.462525 0.000000 39 H 6.304209 4.963924 4.307898 0.000000 40 H 4.757361 4.302272 4.962781 2.477741 0.000000 41 H 8.185448 8.732001 9.991583 7.243204 5.377437 42 H 11.087160 12.184158 13.834830 11.494571 9.442842 43 H 9.714935 11.114603 13.068615 11.478516 9.188232 44 H 5.965972 7.011593 8.965291 8.253402 6.074683 45 H 4.771307 5.428329 7.243974 6.627382 4.575212 46 H 5.813990 6.860847 8.424719 6.308649 3.967742 47 H 5.432687 7.011837 8.900466 7.515355 5.117007 48 H 6.732076 8.111633 9.907422 8.018038 5.634603 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465626 5.956984 4.509838 0.000000 45 H 4.539661 7.164247 6.067670 1.773165 0.000000 46 H 3.523838 6.455146 6.092755 4.758794 4.400551 47 H 4.916976 6.925707 6.014404 4.911378 4.844924 48 H 3.563084 5.188412 4.586176 4.420200 4.745670 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327057 0.0737501 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8660375738 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8116311164 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= -0.000021 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2549. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2565 458. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3119. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3368 640. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000126 -0.000003046 -0.000001882 2 9 -0.000000528 -0.000001570 -0.000001003 3 9 0.000002156 0.000002632 0.000001270 4 8 0.000000637 0.000000825 0.000000101 5 7 -0.000002147 0.000000836 0.000000564 6 7 -0.000001974 0.000001382 0.000001538 7 7 -0.000002964 0.000001993 0.000001816 8 7 0.000000355 -0.000000839 -0.000000682 9 7 0.000000039 0.000002025 0.000001156 10 6 -0.000002710 0.000002316 0.000001950 11 6 -0.000002323 0.000001351 0.000001256 12 6 -0.000001523 -0.000000594 -0.000000027 13 6 0.000000195 -0.000000099 -0.000000134 14 6 0.000000723 -0.000001382 -0.000000865 15 6 0.000002312 -0.000001052 -0.000001034 16 6 0.000000293 -0.000001661 -0.000001227 17 6 -0.000000448 -0.000002489 -0.000001639 18 6 0.000000022 -0.000001454 -0.000000729 19 6 0.000000380 0.000001245 0.000001090 20 6 0.000000046 -0.000000676 -0.000000343 21 6 -0.000000718 -0.000001015 -0.000000679 22 6 -0.000000612 -0.000000388 -0.000000135 23 6 -0.000000139 0.000000804 0.000000420 24 6 0.000000782 0.000001091 0.000000440 25 6 0.000000751 0.000000388 0.000000129 26 6 0.000000532 0.000000144 0.000000128 27 6 0.000001293 0.000001242 0.000000509 28 6 0.000001305 0.000001606 0.000000862 29 6 0.000001166 0.000000856 0.000000337 30 6 0.000000552 -0.000000240 -0.000000281 31 6 0.000000030 -0.000000478 -0.000000375 32 1 -0.000003012 0.000003056 0.000002465 33 1 -0.000002287 0.000000683 0.000000906 34 1 0.000000561 0.000000370 0.000000318 35 1 0.000000344 -0.000001988 -0.000001320 36 1 -0.000000630 -0.000003155 -0.000001861 37 1 -0.000001285 -0.000001856 -0.000000967 38 1 -0.000001207 -0.000000671 -0.000000196 39 1 0.000001386 0.000001895 0.000001002 40 1 0.000001314 0.000000695 0.000000193 41 1 0.000001458 0.000001829 0.000000937 42 1 0.000001349 0.000001136 0.000000521 43 1 0.000000142 -0.000000823 -0.000000542 44 1 -0.000001818 -0.000000998 -0.000000367 45 1 -0.000001693 -0.000000561 -0.000000020 46 1 0.000002708 -0.000000441 -0.000000768 47 1 0.000002717 -0.000001963 -0.000001739 48 1 0.000002599 -0.000000962 -0.000001095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003155 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000318 RMS 0.000000064 Search for a local minimum. Step number 42 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 42 DE= -1.18D-11 DEPred=-1.08D-11 R= 1.10D+00 Trust test= 1.10D+00 RLast= 7.45D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 ITU= 0 0 Eigenvalues --- 0.00230 0.00302 0.00343 0.00501 0.00630 Eigenvalues --- 0.00874 0.00969 0.01509 0.01589 0.01654 Eigenvalues --- 0.01810 0.01901 0.02044 0.02064 0.02125 Eigenvalues --- 0.02138 0.02156 0.02170 0.02180 0.02193 Eigenvalues --- 0.02197 0.02204 0.02216 0.02225 0.02235 Eigenvalues --- 0.02239 0.02241 0.02279 0.02289 0.02420 Eigenvalues --- 0.02488 0.02585 0.02744 0.03275 0.04687 Eigenvalues --- 0.04755 0.04920 0.05245 0.05462 0.05551 Eigenvalues --- 0.05636 0.06028 0.06074 0.06719 0.07213 Eigenvalues --- 0.07237 0.08452 0.08494 0.09365 0.12646 Eigenvalues --- 0.15010 0.15669 0.15720 0.15910 0.15985 Eigenvalues --- 0.15998 0.16001 0.16004 0.16007 0.16016 Eigenvalues --- 0.16020 0.16094 0.16166 0.16911 0.18503 Eigenvalues --- 0.19170 0.20649 0.21192 0.22008 0.22144 Eigenvalues --- 0.22570 0.22956 0.23377 0.23664 0.23968 Eigenvalues --- 0.24307 0.24736 0.24967 0.24983 0.25028 Eigenvalues --- 0.25238 0.25384 0.25831 0.26074 0.26912 Eigenvalues --- 0.27819 0.29022 0.29606 0.30158 0.30530 Eigenvalues --- 0.31796 0.33524 0.34380 0.34463 0.34562 Eigenvalues --- 0.34606 0.34783 0.34891 0.34966 0.35296 Eigenvalues --- 0.35361 0.35389 0.35420 0.35433 0.35457 Eigenvalues --- 0.35654 0.35914 0.35972 0.36595 0.37218 Eigenvalues --- 0.40872 0.41391 0.42100 0.42306 0.42673 Eigenvalues --- 0.42969 0.43763 0.45373 0.46113 0.46440 Eigenvalues --- 0.46745 0.46943 0.47163 0.47312 0.47771 Eigenvalues --- 0.48148 0.48330 0.49540 0.51331 0.52238 Eigenvalues --- 0.52714 0.54189 0.54773 0.56152 0.59372 Eigenvalues --- 0.63866 0.67443 1.25860 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-5.99830475D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.30329240D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002513 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 -0.00000 0.00000 -0.00000 -0.00000 3.27922 R2 3.24077 -0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56181 -0.00000 0.00000 0.00000 0.00000 2.56181 R4 2.54428 0.00000 0.00000 0.00000 0.00000 2.54429 R5 2.65515 -0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.84976 0.00000 0.00000 0.00000 0.00000 1.84976 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54119 -0.00000 0.00000 0.00000 0.00000 2.54119 R9 2.72580 0.00000 0.00000 0.00000 0.00000 2.72580 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49830 -0.00000 0.00000 -0.00000 -0.00000 2.49830 R13 2.46475 -0.00000 0.00000 0.00000 0.00000 2.46475 R14 2.60059 0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06555 0.00000 0.00000 -0.00000 -0.00000 2.06555 R26 2.06433 0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70029 0.00000 0.00000 0.00000 0.00000 2.70029 R33 2.65167 -0.00000 0.00000 -0.00000 -0.00000 2.65167 R34 2.65127 -0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65140 -0.00000 0.00000 -0.00000 -0.00000 2.65140 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64971 0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 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 1.56443 0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85047 0.00000 0.00000 0.00000 0.00000 1.85047 A3 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11243 0.00000 0.00000 0.00000 0.00000 2.11243 A5 2.25108 -0.00000 0.00000 -0.00000 -0.00000 2.25108 A6 1.78642 -0.00000 0.00000 -0.00000 -0.00000 1.78642 A7 1.78448 0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96125 0.00000 0.00000 -0.00000 -0.00000 1.96125 A9 2.01067 0.00000 0.00000 0.00000 0.00000 2.01067 A10 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15103 -0.00000 0.00000 -0.00000 -0.00000 2.15103 A12 1.92756 0.00000 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 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90267 -0.00000 0.00000 -0.00000 -0.00000 1.90267 A17 1.86640 -0.00000 0.00000 0.00000 0.00000 1.86640 A18 1.93475 -0.00000 0.00000 -0.00000 -0.00000 1.93475 A19 1.91787 -0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89779 0.00000 0.00000 0.00000 0.00000 1.89779 A21 1.91674 0.00000 0.00000 0.00000 0.00000 1.91674 A22 1.93029 0.00000 0.00000 -0.00000 -0.00000 1.93029 A23 1.87349 -0.00000 0.00000 -0.00000 -0.00000 1.87349 A24 1.91044 -0.00000 0.00000 -0.00000 -0.00000 1.91044 A25 1.90219 0.00000 0.00000 -0.00000 -0.00000 1.90219 A26 1.93023 0.00000 0.00000 0.00000 0.00000 1.93024 A27 1.93973 0.00000 0.00000 -0.00000 -0.00000 1.93973 A28 1.91418 -0.00000 0.00000 -0.00000 -0.00000 1.91418 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91405 0.00000 0.00000 0.00000 0.00000 1.91406 A31 1.90935 0.00000 0.00000 0.00000 0.00000 1.90935 A32 1.89582 -0.00000 0.00000 0.00000 0.00000 1.89583 A33 1.92139 0.00000 0.00000 0.00000 0.00000 1.92139 A34 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A35 1.92829 -0.00000 0.00000 -0.00000 -0.00000 1.92829 A36 1.89764 -0.00000 0.00000 -0.00000 -0.00000 1.89764 A37 1.89452 -0.00000 0.00000 -0.00000 -0.00000 1.89452 A38 1.89240 -0.00000 0.00000 -0.00000 -0.00000 1.89240 A39 1.98203 -0.00000 0.00000 -0.00000 -0.00000 1.98203 A40 2.15581 0.00000 0.00000 0.00000 0.00000 2.15582 A41 2.14534 0.00000 0.00000 -0.00000 -0.00000 2.14534 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10815 0.00000 0.00000 0.00000 0.00000 2.10815 A44 2.24822 -0.00000 0.00000 -0.00000 -0.00000 2.24822 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08372 0.00000 0.00000 -0.00000 -0.00000 2.08372 A47 2.20894 0.00000 0.00000 -0.00000 -0.00000 2.20894 A48 2.11562 -0.00000 0.00000 -0.00000 -0.00000 2.11562 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07813 0.00000 0.00000 0.00000 0.00000 2.07813 A51 2.10696 0.00000 0.00000 -0.00000 -0.00000 2.10696 A52 2.09791 -0.00000 0.00000 -0.00000 -0.00000 2.09791 A53 2.07814 -0.00000 0.00000 0.00000 0.00000 2.07814 A54 2.08860 0.00000 0.00000 -0.00000 -0.00000 2.08860 A55 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A56 2.09302 -0.00000 0.00000 0.00000 0.00000 2.09302 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09348 -0.00000 0.00000 -0.00000 -0.00000 2.09348 A59 2.09722 -0.00000 0.00000 0.00000 0.00000 2.09722 A60 2.08824 -0.00000 0.00000 -0.00000 -0.00000 2.08824 A61 2.09302 -0.00000 0.00000 -0.00000 -0.00000 2.09302 A62 2.10192 0.00000 0.00000 0.00000 0.00000 2.10192 A63 2.10717 -0.00000 0.00000 -0.00000 -0.00000 2.10717 A64 2.08254 -0.00000 0.00000 -0.00000 -0.00000 2.08253 A65 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A66 2.10013 -0.00000 0.00000 -0.00000 -0.00000 2.10013 A67 2.13671 0.00000 0.00000 0.00000 0.00000 2.13671 A68 2.04572 -0.00000 0.00000 -0.00000 -0.00000 2.04572 A69 2.09382 -0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08747 -0.00000 0.00000 -0.00000 -0.00000 2.08747 A71 2.10189 0.00000 0.00000 0.00000 0.00000 2.10189 A72 2.07048 -0.00000 0.00000 0.00000 0.00000 2.07048 A73 2.07697 -0.00000 0.00000 -0.00000 -0.00000 2.07697 A74 2.13573 0.00000 0.00000 0.00000 0.00000 2.13573 A75 2.06327 0.00000 0.00000 -0.00000 -0.00000 2.06327 A76 2.10042 0.00000 0.00000 0.00000 0.00000 2.10042 A77 2.11950 -0.00000 0.00000 0.00000 0.00000 2.11950 A78 2.08233 0.00000 0.00000 0.00000 0.00000 2.08233 A79 2.11929 -0.00000 0.00000 0.00000 0.00000 2.11929 A80 2.08156 -0.00000 0.00000 -0.00000 -0.00000 2.08156 A81 2.08326 0.00000 0.00000 0.00000 0.00000 2.08326 A82 2.05437 -0.00000 0.00000 -0.00000 -0.00000 2.05437 A83 2.14550 -0.00000 0.00000 -0.00000 -0.00000 2.14550 A84 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14206 -0.00000 0.00000 -0.00000 -0.00000 3.14206 D1 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D2 3.14059 0.00000 0.00000 0.00001 0.00001 3.14060 D3 0.00746 -0.00000 0.00000 -0.00000 -0.00000 0.00746 D4 -3.10984 -0.00000 0.00000 0.00000 0.00000 -3.10984 D5 1.28385 -0.00000 0.00000 0.00000 0.00000 1.28385 D6 -0.82652 0.00000 0.00000 0.00000 0.00000 -0.82652 D7 -2.93370 -0.00000 0.00000 0.00000 0.00000 -2.93370 D8 0.00848 -0.00000 0.00000 -0.00000 -0.00000 0.00848 D9 3.06138 -0.00000 0.00000 0.00000 0.00000 3.06138 D10 -0.01004 0.00000 0.00000 0.00000 0.00000 -0.01004 D11 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0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.635787D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995438 7.984307 6.706316 2 9 0 -2.014304 10.796732 2.824208 3 9 0 2.463743 9.476364 0.054282 4 8 0 1.049216 8.394196 4.507369 5 7 0 1.083030 11.160039 5.095510 6 7 0 2.108694 10.875579 5.924542 7 7 0 2.700846 12.490061 4.453927 8 7 0 -0.529431 7.361493 6.476602 9 7 0 3.814982 4.264217 11.912590 10 6 0 3.051095 11.700001 5.501658 11 6 0 1.454054 12.115005 4.224475 12 6 0 -0.144471 10.404107 5.144608 13 6 0 -0.084089 9.167660 4.204842 14 6 0 -1.387651 8.322015 4.372603 15 6 0 -1.376620 7.099750 3.447387 16 6 0 -1.519681 7.874236 5.800089 17 6 0 -2.201412 7.296728 8.061962 18 6 0 -0.888167 7.035722 7.764634 19 6 0 3.016083 4.736443 11.211058 20 6 0 0.111763 6.450623 8.664182 21 6 0 -0.089847 6.417320 10.052426 22 6 0 0.857277 5.852862 10.892013 23 6 0 2.034526 5.316012 10.349378 24 6 0 2.251839 5.351007 8.964595 25 6 0 1.295137 5.914773 8.134199 26 6 0 0.062859 9.644520 2.768860 27 6 0 1.203652 9.323512 2.033390 28 6 0 1.350574 9.800497 0.738772 29 6 0 0.394182 10.599687 0.128430 30 6 0 -0.749343 10.926286 0.851620 31 6 0 -0.894015 10.448219 2.145030 32 1 0 4.024358 11.736148 5.972247 33 1 0 0.792768 12.501752 3.462267 34 1 0 0.850016 7.941963 5.352326 35 1 0 -2.242497 8.956738 4.125400 36 1 0 -2.739542 7.104426 8.979634 37 1 0 -0.985659 6.851900 10.484659 38 1 0 0.697503 5.832440 11.965098 39 1 0 3.163797 4.934599 8.549067 40 1 0 1.454541 5.937011 7.061512 41 1 0 1.972611 8.706134 2.481045 42 1 0 0.543392 10.955661 -0.885225 43 1 0 -1.529821 11.547836 0.425534 44 1 0 -0.974932 11.057085 4.874124 45 1 0 -0.276426 10.078949 6.177755 46 1 0 -0.498363 6.482900 3.651091 47 1 0 -2.273721 6.494753 3.601386 48 1 0 -1.346463 7.412744 2.400484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893170 0.000000 3 F 8.733753 5.428514 0.000000 4 O 4.621970 4.241505 4.796035 0.000000 5 N 5.414228 3.858016 5.491367 2.827886 0.000000 6 N 5.918005 5.159205 6.045148 3.047644 1.349147 7 N 7.604126 5.268395 5.338114 4.416656 2.190415 8 N 2.553793 5.229311 7.394455 2.726992 4.351597 9 N 9.344847 12.619549 13.023510 8.918716 10.074150 10 C 7.198482 5.800250 5.912990 3.990548 2.080815 11 C 6.558977 3.965867 5.037104 3.753444 1.344738 12 C 4.052453 3.005775 5.794385 2.422953 1.442429 13 C 4.016671 2.878499 4.879948 1.405044 2.474880 14 C 2.853987 2.985706 5.900310 2.441658 3.831611 15 C 3.744814 3.802981 5.648880 2.946834 5.025150 16 C 1.735287 4.200178 7.172781 2.922451 4.250534 17 C 1.714940 6.302309 9.520369 4.940258 5.874740 18 C 2.541740 6.310403 8.754517 4.026001 5.293376 19 C 8.184113 11.505266 12.134479 7.885884 9.077401 20 C 3.979965 7.583806 9.424293 4.683524 5.988103 21 C 4.700464 8.667751 10.762967 5.996096 6.959888 22 C 6.075074 9.888240 11.539797 6.874511 7.862349 23 C 6.759602 10.151822 11.112234 6.676460 7.915877 24 C 6.290311 9.249878 9.821260 5.529391 7.076778 25 C 4.973012 7.936115 8.907055 4.400217 6.065594 26 C 5.254812 2.375976 3.627872 2.357673 2.958183 27 C 6.423555 3.626433 2.351183 2.647272 3.572668 28 C 7.602496 4.082149 1.346378 4.033710 4.571772 29 C 7.848460 3.620339 2.355936 4.946551 5.045829 30 C 6.926590 2.346916 3.614131 4.796956 4.628481 31 C 5.593941 1.355652 4.073115 3.684536 3.622255 32 H 7.993291 6.874452 6.524144 4.708076 3.122816 33 H 6.729165 3.345723 4.853812 4.246176 2.133525 34 H 4.077082 4.769215 5.746979 0.978850 3.236705 35 H 2.858963 2.265115 6.244414 3.361210 4.105458 36 H 2.451050 7.214454 10.600102 6.001613 6.793120 37 H 4.426899 8.677691 11.295086 6.499800 7.202948 38 H 6.776661 10.749603 12.580355 7.893290 8.701907 39 H 7.115660 9.692850 9.658110 5.724997 7.417058 40 H 4.911201 7.321510 7.914972 3.567309 5.593139 41 H 6.561666 4.514848 2.592999 2.248544 3.694379 42 H 8.887281 4.508544 2.599758 5.991413 6.008509 43 H 7.368514 2.559789 4.514131 5.766997 5.365264 44 H 4.108690 2.313057 6.128135 3.364916 2.072394 45 H 3.472741 3.844699 6.735618 2.717703 2.046492 46 H 4.221849 4.646607 5.538225 2.604086 5.144199 47 H 3.518556 4.379307 6.626879 3.933269 5.938441 48 H 4.646073 3.475188 4.927562 3.337887 5.216112 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428687 6.389688 0.000000 9 N 9.081754 11.159636 7.616889 0.000000 10 C 1.321598 1.358164 5.709057 9.847561 0.000000 11 C 2.203397 1.322046 5.621580 11.239038 2.086615 12 C 2.430501 3.595007 3.343636 9.958971 3.466766 13 C 3.268433 4.342379 2.936233 9.932567 4.233658 14 C 4.599308 5.839095 2.466973 10.019208 5.691047 15 C 5.704436 6.833323 3.156325 10.327277 6.707234 16 C 4.710484 6.397722 1.304290 8.879951 5.968043 17 C 5.996144 8.001297 2.305012 7.760184 7.316611 18 C 5.206882 7.320629 1.376171 6.856120 6.511094 19 C 8.152276 10.289645 6.471215 1.163350 9.004977 20 C 5.574370 7.804129 2.454857 5.389467 6.796853 21 C 6.461353 8.718334 3.724408 4.831537 7.647335 22 C 7.174224 9.428685 4.867728 3.509044 8.249715 23 C 7.105875 9.309527 5.075062 2.592283 8.080168 24 C 6.307401 8.456585 4.238824 3.509303 7.276020 25 C 5.491271 7.665170 2.858264 4.832204 6.594128 26 C 3.957180 4.230310 4.394356 11.253172 4.541226 27 C 4.285916 4.257654 5.157056 11.402373 4.592344 28 C 5.350024 4.781147 6.511977 12.711330 5.402311 29 C 6.050668 5.253964 7.185976 13.809652 6.094379 30 C 5.822841 5.227409 6.663073 13.695302 6.055147 31 C 4.845989 4.735309 5.331352 12.482859 5.328959 32 H 2.100625 2.150666 6.334744 9.547841 1.081667 33 H 3.230928 2.150416 6.103825 12.181901 3.146738 34 H 3.243116 4.991782 1.871848 8.084177 4.357740 35 H 5.084459 6.085141 3.317764 10.924886 6.118962 36 H 6.860071 8.892970 3.349006 7.722098 8.169890 37 H 6.823466 9.041511 4.065999 5.637485 8.039264 38 H 7.994563 10.234989 5.828118 3.490093 9.041224 39 H 6.580017 8.606364 4.881071 3.490951 7.420921 40 H 5.109802 7.162070 2.511456 5.648264 6.180145 41 H 4.072184 4.329052 4.902321 10.586737 4.387536 42 H 6.987812 5.959491 8.262293 14.807525 6.901803 43 H 6.627957 5.917287 7.425744 14.614051 6.839224 44 H 3.262678 3.967534 4.052630 10.891572 4.125049 45 H 2.527356 4.201094 2.745522 9.134498 3.762620 46 H 5.591150 6.853136 2.959122 9.580181 6.575819 47 H 6.617723 7.836892 3.472845 10.541523 7.685006 48 H 6.028957 6.810029 4.157512 11.270932 6.880143 11 12 13 14 15 11 C 0.000000 12 C 2.515770 0.000000 13 C 3.324622 1.554222 0.000000 14 C 4.741730 2.544916 1.562861 0.000000 15 C 5.811142 3.913761 2.553552 1.532996 0.000000 16 C 5.413851 2.953152 2.505730 1.501884 2.481029 17 C 7.162718 4.732628 4.781299 3.914689 4.691843 18 C 6.619505 4.331702 4.226561 3.661955 4.345263 19 C 10.280829 8.883317 8.850639 8.888963 9.227982 20 C 7.321064 5.299349 5.225549 4.916096 5.463662 21 C 8.295316 6.323301 6.462093 6.129645 6.763730 22 C 9.166604 7.399324 7.522786 7.323873 7.871943 23 C 9.169388 7.597787 7.555067 7.514598 7.902855 24 C 8.298004 6.772623 6.532890 6.569564 6.831062 25 C 7.331717 5.582494 5.284258 5.209776 5.523465 26 C 3.187089 2.502825 1.520208 2.534757 3.001392 27 C 3.557526 3.558763 2.529381 3.631772 3.688130 28 C 4.185425 4.691577 3.804258 4.784194 4.697682 29 C 4.494119 5.048806 4.347020 5.135730 5.138168 30 C 4.200496 4.366725 3.844402 4.425719 4.666247 31 C 3.551859 3.092124 2.557076 3.118734 3.625091 32 H 3.131246 4.454038 5.157537 6.595833 7.552594 33 H 1.080664 2.847596 3.526537 4.801368 5.821347 34 H 4.364767 2.663513 1.921355 2.472135 3.048938 35 H 4.863020 2.745064 2.170144 1.093044 2.158205 36 H 8.081070 5.685922 5.840120 4.953268 5.697661 37 H 8.534775 6.468533 6.753642 6.299212 7.052481 38 H 9.998012 8.253978 8.482697 8.257835 8.857735 39 H 8.554738 7.242271 6.880397 7.045078 7.164524 40 H 6.798264 5.117256 4.578760 4.582197 4.735962 41 H 3.863788 3.802593 2.722958 3.875165 3.838181 42 H 5.318122 6.093952 5.431341 6.189489 6.109502 43 H 4.863862 5.049453 4.694524 5.099558 5.379641 44 H 2.727858 1.090508 2.193505 2.811133 4.225805 45 H 3.309892 1.091115 2.181703 2.753219 4.188194 46 H 5.988432 4.210902 2.772400 2.166508 1.092399 47 H 6.772872 4.711506 3.507575 2.172276 1.092945 48 H 5.768978 4.233587 2.815853 2.172032 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726415 6.610153 5.692775 0.000000 20 C 3.590448 2.535614 1.466761 4.226117 0.000000 21 C 4.716927 3.032163 2.500745 3.716797 1.403202 22 C 5.971898 4.410160 3.771767 2.451250 2.424116 23 C 6.314501 5.205638 4.263851 1.428933 2.797184 24 C 5.532192 4.942876 3.760028 2.451194 2.424733 25 C 4.148586 3.760435 2.481918 3.717147 1.402993 26 C 3.850544 6.217393 5.715596 10.202032 6.705087 27 C 4.868775 7.214291 6.515892 10.419006 7.308428 28 C 6.129093 8.515549 7.875194 11.751056 8.693011 29 C 6.577133 8.977058 8.523959 12.809240 9.494923 30 C 5.864791 8.201904 7.933822 12.641619 9.044844 31 C 4.514012 6.830173 6.574582 11.406407 7.713087 32 H 6.758726 7.926889 7.031327 8.801002 7.105751 33 H 5.676860 7.564032 7.156353 11.193164 8.008736 34 H 2.412581 4.131546 3.108341 7.020822 3.706415 35 H 2.121051 4.272452 4.332268 9.781110 5.694181 36 H 3.491443 1.081058 2.215521 6.611643 2.942262 37 H 4.824474 2.746887 2.727972 4.584403 2.163214 38 H 6.862374 5.077629 4.648240 2.673125 3.409001 39 H 6.175218 5.882380 4.631248 2.673439 3.409764 40 H 3.766965 4.026875 2.681385 4.593311 2.152999 41 H 4.889194 7.110241 6.236237 9.646782 6.839684 42 H 7.644925 10.048577 9.603924 13.824360 10.567538 43 H 6.510091 8.765728 8.639056 13.542077 9.826073 44 H 3.359270 5.080044 4.953174 9.799767 6.063410 45 H 2.559117 3.872540 3.486208 8.044695 4.415627 46 H 2.756283 4.797757 4.168788 8.517895 5.050186 47 H 2.702933 4.532674 4.420978 9.432963 5.596819 48 H 3.435156 5.726843 5.396878 10.189240 6.502770 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403059 0.000000 24 C 2.793546 2.431379 1.402168 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967965 8.999632 8.949173 7.849396 6.649540 27 C 8.626936 9.520535 9.268552 8.057362 6.989115 28 C 10.013234 10.904836 10.627423 9.395445 8.354296 29 C 10.780175 11.772915 11.622208 10.444010 9.319468 30 C 10.267451 11.363553 11.376840 10.291316 9.073649 31 C 8.911888 10.034642 10.110748 9.076588 7.823980 32 H 7.865398 8.297443 8.021026 7.270901 6.783148 33 H 9.012742 9.970608 10.030409 9.139894 8.091206 34 H 5.029794 5.920518 5.767947 4.661186 3.470800 35 H 6.797955 8.064099 8.383657 7.524504 6.151331 36 H 2.940048 4.261539 5.278858 5.290425 4.290532 37 H 1.085433 2.135516 3.390984 3.878747 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144950 1.084695 41 H 8.174241 8.951509 8.567813 7.305564 6.341042 42 H 11.858741 12.839019 12.658808 11.460798 10.359811 43 H 11.003308 12.152290 12.248383 11.207909 9.956671 44 H 7.008966 8.164307 8.484996 7.726793 6.498051 45 H 5.334362 6.431899 6.740067 6.042519 4.861876 46 H 6.414692 7.393622 7.255632 6.089180 4.861858 47 H 6.811110 7.960428 8.092330 7.110053 5.798234 48 H 7.818067 8.910430 8.888885 7.764412 6.488255 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507274 5.412189 6.187497 6.972799 7.047334 33 H 3.029414 3.508806 3.876255 3.858911 3.416968 34 H 3.192587 3.612349 4.998958 5.878807 5.632094 35 H 2.761867 4.048083 5.009126 5.062324 4.101983 36 H 7.271811 8.289959 9.586952 10.019026 9.199572 37 H 8.272344 9.073362 10.446747 11.099611 10.461927 38 H 9.975245 10.539573 11.924863 12.764222 12.310566 39 H 8.075268 8.096837 9.378989 10.520034 10.510170 40 H 5.840313 6.067400 7.410423 8.422146 8.265152 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383488 2.165420 1.084906 44 H 2.739431 3.977596 4.907966 4.960373 4.030947 45 H 3.453173 4.465095 5.683942 6.108618 5.413810 46 H 3.330037 3.685497 4.786086 5.491240 5.257729 47 H 4.009207 4.748960 5.679615 6.002468 5.433547 48 H 2.665093 3.207629 3.966946 4.283536 3.885938 31 32 33 34 35 31 C 0.000000 32 H 6.363706 0.000000 33 H 2.966032 4.162851 0.000000 34 H 4.428285 4.985639 4.936322 0.000000 35 H 2.822195 7.099961 4.713778 3.478326 0.000000 36 H 7.829351 8.731986 8.488208 5.171437 5.219358 37 H 9.082474 8.325745 9.186818 5.558668 6.815436 38 H 10.966863 9.046326 10.806800 6.942774 8.936762 39 H 9.374302 7.324045 9.421206 4.961550 8.060673 40 H 7.073791 6.435873 7.515872 2.703073 5.604248 41 H 3.371248 5.057583 4.094086 3.176229 4.531429 42 H 3.392062 7.729891 4.620960 6.934222 6.071510 43 H 2.137773 7.851777 3.940320 6.552803 4.572822 44 H 2.797360 5.163323 2.684244 3.641853 2.564911 45 H 4.096419 4.613598 3.793023 2.552825 3.055644 46 H 4.260108 7.310225 6.158673 2.615567 3.063796 47 H 4.433335 8.529890 6.745869 3.862375 2.517327 48 H 3.079623 7.764988 5.621539 3.717252 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324861 0.000000 38 H 4.726968 2.462526 0.000000 39 H 6.304201 4.963924 4.307898 0.000000 40 H 4.757351 4.302271 4.962782 2.477742 0.000000 41 H 8.185445 8.731975 9.991561 7.243224 5.377464 42 H 11.087160 12.184134 13.834809 11.494589 9.442863 43 H 9.714934 11.114582 13.068599 11.478534 9.188253 44 H 5.965951 7.011548 8.965259 8.253430 6.074715 45 H 4.771295 5.428286 7.243944 6.627412 4.575252 46 H 5.813995 6.860851 8.424720 6.308631 3.967719 47 H 5.432701 7.011855 8.900478 7.515333 5.116980 48 H 6.732083 8.111635 9.907422 8.018025 5.634589 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465625 5.956987 4.509844 0.000000 45 H 4.539654 7.164245 6.067675 1.773165 0.000000 46 H 3.523846 6.455154 6.092759 4.758791 4.400552 47 H 4.916982 6.925714 6.014406 4.911374 4.844929 48 H 3.563089 5.188420 4.586179 4.420199 4.745673 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327058 0.0737500 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8660434989 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8116370231 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= 0.000021 0.000007 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 191. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3571 1028. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 191. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2753 383. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000330 -0.000002994 -0.000001832 2 9 -0.000000406 -0.000001625 -0.000000908 3 9 0.000002199 0.000002599 0.000001238 4 8 0.000000690 0.000000684 0.000000448 5 7 -0.000002093 0.000000779 0.000000947 6 7 -0.000002286 0.000001487 0.000001201 7 7 -0.000002674 0.000002261 0.000001886 8 7 0.000000337 -0.000000848 -0.000000681 9 7 0.000000110 0.000001978 0.000001212 10 6 -0.000002731 0.000002237 0.000002005 11 6 -0.000002502 0.000000880 0.000001137 12 6 -0.000001351 -0.000000328 -0.000000031 13 6 0.000000016 -0.000000106 -0.000000192 14 6 0.000000819 -0.000001221 -0.000001008 15 6 0.000002266 -0.000001133 -0.000001141 16 6 0.000000554 -0.000001747 -0.000001001 17 6 -0.000000337 -0.000002552 -0.000001586 18 6 0.000000085 -0.000001392 -0.000000903 19 6 0.000000126 0.000001402 0.000000911 20 6 0.000000017 -0.000000662 -0.000000502 21 6 -0.000000696 -0.000001076 -0.000000575 22 6 -0.000000699 -0.000000382 -0.000000124 23 6 0.000000108 0.000000683 0.000000406 24 6 0.000000786 0.000001117 0.000000559 25 6 0.000000737 0.000000449 0.000000139 26 6 0.000000473 0.000000174 -0.000000027 27 6 0.000001161 0.000001249 0.000000633 28 6 0.000001372 0.000001601 0.000000816 29 6 0.000001166 0.000000866 0.000000279 30 6 0.000000426 -0.000000226 -0.000000157 31 6 0.000000112 -0.000000552 -0.000000313 32 1 -0.000002978 0.000003071 0.000002490 33 1 -0.000002297 0.000000741 0.000000820 34 1 0.000000585 0.000000436 0.000000205 35 1 0.000000343 -0.000001962 -0.000001335 36 1 -0.000000729 -0.000003135 -0.000001874 37 1 -0.000001300 -0.000001914 -0.000000949 38 1 -0.000001240 -0.000000697 -0.000000205 39 1 0.000001386 0.000001947 0.000000984 40 1 0.000001351 0.000000712 0.000000231 41 1 0.000001443 0.000001856 0.000000891 42 1 0.000001361 0.000001145 0.000000472 43 1 0.000000147 -0.000000812 -0.000000552 44 1 -0.000001864 -0.000001015 -0.000000332 45 1 -0.000001703 -0.000000645 -0.000000133 46 1 0.000002717 -0.000000429 -0.000000755 47 1 0.000002727 -0.000001936 -0.000001716 48 1 0.000002598 -0.000000969 -0.000001077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003135 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000189 RMS 0.000000043 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-12 DEPred=-1.64D-11 R=-2.78D-01 Trust test=-2.78D-01 RLast= 7.87D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 ITU= -1 0 0 Eigenvalues --- 0.00227 0.00282 0.00319 0.00440 0.00723 Eigenvalues --- 0.00866 0.00957 0.01493 0.01590 0.01655 Eigenvalues --- 0.01810 0.01900 0.02045 0.02064 0.02125 Eigenvalues --- 0.02138 0.02154 0.02170 0.02181 0.02193 Eigenvalues --- 0.02197 0.02204 0.02217 0.02225 0.02235 Eigenvalues --- 0.02238 0.02242 0.02277 0.02288 0.02423 Eigenvalues --- 0.02485 0.02558 0.02752 0.03264 0.04680 Eigenvalues --- 0.04754 0.04899 0.05250 0.05472 0.05558 Eigenvalues --- 0.05635 0.06044 0.06069 0.06743 0.07211 Eigenvalues --- 0.07321 0.08457 0.08504 0.09348 0.12693 Eigenvalues --- 0.15239 0.15681 0.15742 0.15922 0.15985 Eigenvalues --- 0.15998 0.16001 0.16003 0.16007 0.16016 Eigenvalues --- 0.16022 0.16093 0.16179 0.16998 0.18551 Eigenvalues --- 0.19292 0.20591 0.21209 0.22012 0.22117 Eigenvalues --- 0.22548 0.22950 0.23388 0.23663 0.23980 Eigenvalues --- 0.24314 0.24739 0.24960 0.24987 0.25039 Eigenvalues --- 0.25241 0.25380 0.25828 0.26049 0.26905 Eigenvalues --- 0.27707 0.29062 0.29626 0.30160 0.30579 Eigenvalues --- 0.31832 0.33521 0.34388 0.34462 0.34590 Eigenvalues --- 0.34606 0.34785 0.34899 0.34966 0.35297 Eigenvalues --- 0.35361 0.35390 0.35420 0.35433 0.35459 Eigenvalues --- 0.35654 0.35914 0.35980 0.36589 0.37258 Eigenvalues --- 0.40824 0.41386 0.42159 0.42304 0.42697 Eigenvalues --- 0.43015 0.43776 0.45373 0.46237 0.46478 Eigenvalues --- 0.46798 0.47006 0.47162 0.47340 0.47782 Eigenvalues --- 0.48182 0.48441 0.49559 0.51673 0.52364 Eigenvalues --- 0.52643 0.54194 0.54757 0.56193 0.59420 Eigenvalues --- 0.64074 0.67544 1.25872 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-3.14042417D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.27200621D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002530 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 0.00000 0.00000 0.00000 0.00000 3.27922 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56181 -0.00000 0.00000 0.00000 0.00000 2.56181 R4 2.54429 0.00000 0.00000 -0.00000 -0.00000 2.54428 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.84976 0.00000 0.00000 -0.00000 -0.00000 1.84976 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54119 -0.00000 0.00000 0.00000 0.00000 2.54119 R9 2.72580 -0.00000 0.00000 -0.00000 -0.00000 2.72580 R10 2.49746 -0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49830 0.00000 0.00000 0.00000 0.00000 2.49830 R13 2.46475 -0.00000 0.00000 -0.00000 -0.00000 2.46475 R14 2.60059 -0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19841 -0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 -0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06076 0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 -0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 -0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70029 0.00000 0.00000 -0.00000 -0.00000 2.70029 R33 2.65167 0.00000 0.00000 0.00000 0.00000 2.65167 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65140 0.00000 0.00000 0.00000 0.00000 2.65140 R38 2.05055 0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64971 -0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 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 1.56443 -0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85047 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 0.000148 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.200436D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995442 7.984300 6.706313 2 9 0 -2.014303 10.796743 2.824214 3 9 0 2.463723 9.476347 0.054266 4 8 0 1.049214 8.394199 4.507366 5 7 0 1.083040 11.160033 5.095514 6 7 0 2.108689 10.875574 5.924563 7 7 0 2.700878 12.490030 4.453935 8 7 0 -0.529430 7.361501 6.476603 9 7 0 3.814988 4.264237 11.912595 10 6 0 3.051104 11.699981 5.501681 11 6 0 1.454086 12.114984 4.224471 12 6 0 -0.144468 10.404112 5.144605 13 6 0 -0.084091 9.167664 4.204840 14 6 0 -1.387654 8.322022 4.372604 15 6 0 -1.376628 7.099757 3.447387 16 6 0 -1.519682 7.874241 5.800090 17 6 0 -2.201415 7.296719 8.061958 18 6 0 -0.888168 7.035722 7.764633 19 6 0 3.016089 4.736459 11.211061 20 6 0 0.111763 6.450626 8.664182 21 6 0 -0.089865 6.417287 10.052422 22 6 0 0.857261 5.852834 10.892010 23 6 0 2.034530 5.316024 10.349379 24 6 0 2.251862 5.351054 8.964600 25 6 0 1.295157 5.914816 8.134204 26 6 0 0.062855 9.644522 2.768857 27 6 0 1.203642 9.323506 2.033381 28 6 0 1.350560 9.800487 0.738762 29 6 0 0.394168 10.599681 0.128422 30 6 0 -0.749351 10.926288 0.851618 31 6 0 -0.894019 10.448224 2.145029 32 1 0 4.024362 11.736125 5.972283 33 1 0 0.792814 12.501727 3.462248 34 1 0 0.850015 7.941969 5.352324 35 1 0 -2.242499 8.956747 4.125403 36 1 0 -2.739548 7.104412 8.979627 37 1 0 -0.985694 6.851835 10.484654 38 1 0 0.697472 5.832383 11.965092 39 1 0 3.163835 4.934678 8.549076 40 1 0 1.454576 5.937079 7.061519 41 1 0 1.972600 8.706125 2.481033 42 1 0 0.543375 10.955652 -0.885234 43 1 0 -1.529829 11.547841 0.425535 44 1 0 -0.974923 11.057096 4.874119 45 1 0 -0.276429 10.078954 6.177751 46 1 0 -0.498371 6.482906 3.651087 47 1 0 -2.273730 6.494761 3.601390 48 1 0 -1.346476 7.412751 2.400484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893175 0.000000 3 F 8.733751 5.428514 0.000000 4 O 4.621972 4.241504 4.796037 0.000000 5 N 5.414237 3.858020 5.491381 2.827879 0.000000 6 N 5.918002 5.159210 6.045186 3.047648 1.349147 7 N 7.604135 5.268410 5.338129 4.416637 2.190415 8 N 2.553793 5.229310 7.394454 2.726991 4.351587 9 N 9.344848 12.619546 13.023516 8.918717 10.074132 10 C 7.198482 5.800261 5.913028 3.990541 2.080815 11 C 6.558992 3.965879 5.037100 3.753423 1.344738 12 C 4.052465 3.005771 5.794390 2.422953 1.442429 13 C 4.016676 2.878497 4.879949 1.405045 2.474879 14 C 2.853986 2.985707 5.900306 2.441658 3.831610 15 C 3.744807 3.802982 5.648871 2.946837 5.025150 16 C 1.735287 4.200179 7.172778 2.922451 4.250532 17 C 1.714940 6.302312 9.520369 4.940261 5.874745 18 C 2.541740 6.310404 8.754518 4.026003 5.293373 19 C 8.184114 11.505263 12.134485 7.885885 9.077384 20 C 3.979966 7.583806 9.424296 4.683526 5.988095 21 C 4.700463 8.667762 10.762982 5.996110 6.959906 22 C 6.075074 9.888248 11.539812 6.874523 7.862360 23 C 6.759604 10.151820 11.112239 6.676461 7.915863 24 C 6.290313 9.249867 9.821252 5.529379 7.076737 25 C 4.973014 7.936103 8.907045 4.400203 6.065553 26 C 5.254814 2.375976 3.627872 2.357673 2.958189 27 C 6.423556 3.626432 2.351183 2.647273 3.572678 28 C 7.602495 4.082149 1.346378 4.033712 4.571785 29 C 7.848460 3.620339 2.355936 4.946552 5.045843 30 C 6.926592 2.346917 3.614131 4.796957 4.628492 31 C 5.593944 1.355652 4.073115 3.684536 3.622263 32 H 7.993286 6.874464 6.524195 4.708073 3.122816 33 H 6.729189 3.345738 4.853782 4.246150 2.133525 34 H 4.077084 4.769213 5.746981 0.978850 3.236694 35 H 2.858964 2.265116 6.244411 3.361210 4.105459 36 H 2.451049 7.214458 10.600103 6.001616 6.793127 37 H 4.426897 8.677711 11.295110 6.499824 7.202989 38 H 6.776659 10.749616 12.580377 7.893308 8.701932 39 H 7.115663 9.692831 9.658091 5.724975 7.416997 40 H 4.911206 7.321490 7.914947 3.567276 5.593073 41 H 6.561666 4.514848 2.592999 2.248547 3.694387 42 H 8.887280 4.508544 2.599758 5.991414 6.008523 43 H 7.368516 2.559790 4.514131 5.766998 5.365275 44 H 4.108711 2.313051 6.128135 3.364916 2.072396 45 H 3.472749 3.844690 6.735624 2.717704 2.046491 46 H 4.221842 4.646607 5.538214 2.604088 5.144195 47 H 3.518543 4.379309 6.626870 3.933270 5.938440 48 H 4.646065 3.475189 4.927553 3.337892 5.216115 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428671 6.389671 0.000000 9 N 9.081727 11.159594 7.616891 0.000000 10 C 1.321598 1.358164 5.709037 9.847519 0.000000 11 C 2.203397 1.322046 5.621568 11.239010 2.086615 12 C 2.430500 3.595007 3.343635 9.958968 3.466765 13 C 3.268438 4.342375 2.936232 9.932568 4.233659 14 C 4.599307 5.839093 2.466974 10.019210 5.691045 15 C 5.704440 6.833318 3.156328 10.327284 6.707235 16 C 4.710475 6.397716 1.304290 8.879952 5.968033 17 C 5.996137 8.001299 2.305012 7.760185 7.316604 18 C 5.206868 7.320618 1.376171 6.856121 6.511077 19 C 8.152249 10.289606 6.471216 1.163350 9.004937 20 C 5.574351 7.804108 2.454857 5.389468 6.796828 21 C 6.461361 8.718344 3.724411 4.831537 7.647339 22 C 7.174226 9.428686 4.867731 3.509043 8.249711 23 C 7.105850 9.309493 5.075063 2.592283 8.080131 24 C 6.307349 8.456518 4.238822 3.509303 7.275952 25 C 5.491218 7.665108 2.858261 4.832204 6.594063 26 C 3.957198 4.230316 4.394356 11.253173 4.541242 27 C 4.285945 4.257660 5.157055 11.402376 4.592369 28 C 5.350057 4.781163 6.511977 12.711334 5.402345 29 C 6.050698 5.253988 7.185975 13.809655 6.094414 30 C 5.822863 5.227433 6.663072 13.695303 6.055175 31 C 4.846005 4.735325 5.331352 12.482859 5.328978 32 H 2.100625 2.150666 6.334721 9.547788 1.081667 33 H 3.230928 2.150416 6.103817 12.181878 3.146738 34 H 3.243109 4.991759 1.871848 8.084178 4.357724 35 H 5.084458 6.085146 3.317764 10.924887 6.118963 36 H 6.860065 8.892976 3.349007 7.722101 8.169885 37 H 6.823497 9.041550 4.066006 5.637484 8.039296 38 H 7.994579 10.235008 5.828122 3.490093 9.041237 39 H 6.579943 8.606269 4.881068 3.490952 7.420826 40 H 5.109723 7.161979 2.511451 5.648263 6.180052 41 H 4.072214 4.329050 4.902321 10.586742 4.387557 42 H 6.987844 5.959518 8.262293 14.807529 6.901841 43 H 6.627976 5.917314 7.425744 14.614052 6.839251 44 H 3.262675 3.967540 4.052634 10.891572 4.125049 45 H 2.527350 4.201094 2.745519 9.134498 3.762615 46 H 5.591153 6.853124 2.959127 9.580191 6.575815 47 H 6.617723 7.836888 3.472848 10.541530 7.685003 48 H 6.028967 6.810029 4.157516 11.270941 6.880151 11 12 13 14 15 11 C 0.000000 12 C 2.515771 0.000000 13 C 3.324615 1.554222 0.000000 14 C 4.741728 2.544915 1.562860 0.000000 15 C 5.811135 3.913761 2.553552 1.532997 0.000000 16 C 5.413850 2.953154 2.505731 1.501884 2.481028 17 C 7.162728 4.732639 4.781303 3.914689 4.691837 18 C 6.619501 4.331707 4.226564 3.661955 4.345263 19 C 10.280804 8.883315 8.850640 8.888965 9.227989 20 C 7.321053 5.299352 5.225551 4.916097 5.463665 21 C 8.295333 6.323324 6.462107 6.129650 6.763728 22 C 9.166613 7.399342 7.522798 7.323878 7.871943 23 C 9.169366 7.597786 7.555068 7.514600 7.902861 24 C 8.297953 6.772603 6.532879 6.569563 6.831072 25 C 7.331668 5.582473 5.284245 5.209774 5.523475 26 C 3.187086 2.502826 1.520208 2.534755 3.001389 27 C 3.557519 3.558767 2.529382 3.631769 3.688124 28 C 4.185425 4.691580 3.804259 4.784191 4.697674 29 C 4.494127 5.048808 4.347020 5.135727 5.138162 30 C 4.200507 4.366725 3.844402 4.425717 4.666243 31 C 3.551867 3.092123 2.557076 3.118733 3.625090 32 H 3.131246 4.454038 5.157541 6.595831 7.552595 33 H 1.080664 2.847597 3.526525 4.801366 5.821337 34 H 4.364746 2.663511 1.921354 2.472135 3.048942 35 H 4.863025 2.745063 2.170143 1.093044 2.158205 36 H 8.081083 5.685935 5.840125 4.953267 5.697654 37 H 8.534820 6.468574 6.753667 6.299220 7.052476 38 H 9.998038 8.254006 8.482715 8.257840 8.857733 39 H 8.554662 7.242237 6.880377 7.045074 7.164538 40 H 6.798187 5.117215 4.578733 4.582193 4.735979 41 H 3.863774 3.802598 2.722959 3.875162 3.838175 42 H 5.318132 6.093954 5.431341 6.189486 6.109496 43 H 4.863878 5.049452 4.694523 5.099557 5.379638 44 H 2.727866 1.090508 2.193506 2.811138 4.225809 45 H 3.309894 1.091115 2.181702 2.753214 4.188191 46 H 5.988418 4.210902 2.772399 2.166508 1.092399 47 H 6.772868 4.711506 3.507575 2.172276 1.092945 48 H 5.768974 4.233587 2.815855 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726416 6.610153 5.692775 0.000000 20 C 3.590448 2.535615 1.466761 4.226117 0.000000 21 C 4.716929 3.032160 2.500745 3.716796 1.403202 22 C 5.971900 4.410158 3.771767 2.451249 2.424116 23 C 6.314502 5.205640 4.263852 1.428932 2.797185 24 C 5.532191 4.942879 3.760028 2.451194 2.424734 25 C 4.148584 3.760438 2.481919 3.717147 1.402993 26 C 3.850544 6.217396 5.715598 10.202033 6.705089 27 C 4.868773 7.214292 6.515894 10.419009 7.308430 28 C 6.129091 8.515550 7.875195 11.751060 8.693013 29 C 6.577131 8.977059 8.523961 12.809243 9.494925 30 C 5.864791 8.201906 7.933823 12.641620 9.044845 31 C 4.514012 6.830176 6.574584 11.406407 7.713089 32 H 6.758714 7.926876 7.031305 8.800950 7.105719 33 H 5.676862 7.564049 7.156355 11.193142 8.008731 34 H 2.412580 4.131548 3.108343 7.020824 3.706416 35 H 2.121051 4.272452 4.332268 9.781110 5.694181 36 H 3.491442 1.081058 2.215522 6.611646 2.942264 37 H 4.824479 2.746881 2.727973 4.584403 2.163215 38 H 6.862376 5.077626 4.648240 2.673125 3.409001 39 H 6.175216 5.882384 4.631249 2.673440 3.409764 40 H 3.766963 4.026881 2.681387 4.593311 2.152999 41 H 4.889192 7.110243 6.236238 9.646787 6.839687 42 H 7.644923 10.048577 9.603925 13.824363 10.567540 43 H 6.510091 8.765730 8.639057 13.542077 9.826074 44 H 3.359278 5.080062 4.953186 9.799768 6.063417 45 H 2.559115 3.872550 3.486213 8.044696 4.415631 46 H 2.756284 4.797753 4.168790 8.517905 5.050190 47 H 2.702930 4.532663 4.420974 9.432968 5.596819 48 H 3.435156 5.726838 5.396878 10.189248 6.502773 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967979 8.999644 8.949174 7.849386 6.649528 27 C 8.626951 9.520548 9.268555 8.057353 6.989104 28 C 10.013248 10.904850 10.627427 9.395436 8.354285 29 C 10.780189 11.772928 11.622211 10.444001 9.319457 30 C 10.267463 11.363565 11.376842 10.291307 9.073639 31 C 8.911901 10.034653 10.110749 9.076577 7.823969 32 H 7.865395 8.297430 8.020979 7.270822 6.783074 33 H 9.012764 9.970621 10.030392 9.139848 8.091163 34 H 5.029806 5.920528 5.767948 4.661175 3.470786 35 H 6.797959 8.064103 8.383658 7.524502 6.151328 36 H 2.940043 4.261536 5.278861 5.290432 4.290539 37 H 1.085433 2.135515 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144949 1.084694 41 H 8.174257 8.951524 8.567817 7.305555 6.341031 42 H 11.858755 12.839032 12.658811 11.460789 10.359800 43 H 11.003320 12.152300 12.248383 11.207899 9.956661 44 H 7.008993 8.164328 8.484998 7.726778 6.498035 45 H 5.334387 6.431919 6.740068 6.042501 4.861855 46 H 6.414692 7.393625 7.255640 6.089195 4.861872 47 H 6.811100 7.960421 8.092335 7.110068 5.798249 48 H 7.818068 8.910433 8.888892 7.764422 6.488265 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507294 5.412221 6.187541 6.972842 7.047367 33 H 3.029398 3.508779 3.876229 3.858897 3.416967 34 H 3.192587 3.612351 4.998959 5.878808 5.632094 35 H 2.761866 4.048080 5.009123 5.062322 4.101981 36 H 7.271814 8.289961 9.586953 10.019027 9.199573 37 H 8.272368 9.073387 10.446772 11.099635 10.461950 38 H 9.975264 10.539593 11.924885 12.764242 12.310584 39 H 8.075249 8.096817 9.378970 10.520016 10.510151 40 H 5.840289 6.067374 7.410399 8.422123 8.265130 41 H 2.147221 1.082981 2.149436 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383489 2.165421 1.084906 44 H 2.739430 3.977596 4.907965 4.960370 4.030944 45 H 3.453173 4.465099 5.683946 6.108620 5.413808 46 H 3.330033 3.685489 4.786077 5.491232 5.257724 47 H 4.009206 4.748954 5.679607 6.002462 5.433545 48 H 2.665091 3.207623 3.966939 4.283530 3.885934 31 32 33 34 35 31 C 0.000000 32 H 6.363728 0.000000 33 H 2.966031 4.162851 0.000000 34 H 4.428285 4.985624 4.936299 0.000000 35 H 2.822194 7.099961 4.713786 3.478326 0.000000 36 H 7.829354 8.731974 8.488231 5.171440 5.219357 37 H 9.082497 8.325769 9.186868 5.558689 6.815444 38 H 10.966880 9.046332 10.806831 6.942789 8.936767 39 H 9.374283 7.323937 9.421136 4.961531 8.060668 40 H 7.073769 6.435772 7.515802 2.703040 5.604243 41 H 3.371248 5.057613 4.094053 3.176231 4.531426 42 H 3.392061 7.729939 4.620948 6.934223 6.071507 43 H 2.137773 7.851809 3.940329 6.552803 4.572821 44 H 2.797356 5.163322 2.684256 3.641853 2.564915 45 H 4.096416 4.613592 3.793028 2.552824 3.055636 46 H 4.260105 7.310224 6.158654 2.615572 3.063796 47 H 4.433335 8.529888 6.745864 3.862378 2.517328 48 H 3.079622 7.764999 5.621528 3.717258 2.482363 36 37 38 39 40 36 H 0.000000 37 H 2.324845 0.000000 38 H 4.726962 2.462525 0.000000 39 H 6.304210 4.963924 4.307899 0.000000 40 H 4.757361 4.302272 4.962781 2.477741 0.000000 41 H 8.185448 8.732000 9.991583 7.243204 5.377436 42 H 11.087160 12.184158 13.834830 11.494571 9.442841 43 H 9.714936 11.114604 13.068616 11.478516 9.188232 44 H 5.965971 7.011593 8.965290 8.253402 6.074682 45 H 4.771307 5.428330 7.243974 6.627381 4.575211 46 H 5.813990 6.860847 8.424720 6.308650 3.967742 47 H 5.432687 7.011837 8.900466 7.515356 5.117008 48 H 6.732076 8.111633 9.907422 8.018038 5.634603 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465627 5.956985 4.509839 0.000000 45 H 4.539660 7.164247 6.067671 1.773165 0.000000 46 H 3.523837 6.455145 6.092755 4.758794 4.400551 47 H 4.916975 6.925707 6.014405 4.911379 4.844924 48 H 3.563084 5.188413 4.586176 4.420201 4.745670 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327057 0.0737501 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8660101242 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8116036684 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.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 3.55D-15 for 1909. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3100 740. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1129. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3139 1606. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000178 -0.000003041 -0.000001903 2 9 -0.000000493 -0.000001588 -0.000000989 3 9 0.000002172 0.000002627 0.000001253 4 8 0.000000618 0.000000814 0.000000129 5 7 -0.000002050 0.000000959 0.000000621 6 7 -0.000002026 0.000001376 0.000001382 7 7 -0.000002996 0.000002172 0.000001720 8 7 0.000000286 -0.000000845 -0.000000628 9 7 0.000000078 0.000002000 0.000001189 10 6 -0.000002731 0.000002154 0.000002139 11 6 -0.000002423 0.000001139 0.000001232 12 6 -0.000001497 -0.000000554 -0.000000014 13 6 0.000000232 -0.000000062 -0.000000172 14 6 0.000000720 -0.000001372 -0.000000880 15 6 0.000002325 -0.000001043 -0.000001035 16 6 0.000000368 -0.000001671 -0.000001185 17 6 -0.000000420 -0.000002499 -0.000001619 18 6 0.000000082 -0.000001436 -0.000000829 19 6 0.000000203 0.000001351 0.000000936 20 6 0.000000036 -0.000000679 -0.000000349 21 6 -0.000000699 -0.000001024 -0.000000668 22 6 -0.000000506 -0.000000444 -0.000000162 23 6 -0.000000092 0.000000777 0.000000475 24 6 0.000000766 0.000001096 0.000000533 25 6 0.000000767 0.000000374 0.000000150 26 6 0.000000505 0.000000164 0.000000111 27 6 0.000001260 0.000001254 0.000000533 28 6 0.000001312 0.000001587 0.000000890 29 6 0.000001166 0.000000869 0.000000303 30 6 0.000000531 -0.000000235 -0.000000265 31 6 0.000000052 -0.000000515 -0.000000323 32 1 -0.000002968 0.000003085 0.000002471 33 1 -0.000002249 0.000000680 0.000000915 34 1 0.000000579 0.000000357 0.000000332 35 1 0.000000335 -0.000001981 -0.000001327 36 1 -0.000000641 -0.000003163 -0.000001845 37 1 -0.000001306 -0.000001859 -0.000000965 38 1 -0.000001223 -0.000000675 -0.000000222 39 1 0.000001370 0.000001918 0.000001001 40 1 0.000001315 0.000000709 0.000000192 41 1 0.000001452 0.000001836 0.000000923 42 1 0.000001350 0.000001137 0.000000513 43 1 0.000000139 -0.000000819 -0.000000547 44 1 -0.000001826 -0.000001003 -0.000000380 45 1 -0.000001705 -0.000000559 -0.000000037 46 1 0.000002700 -0.000000438 -0.000000770 47 1 0.000002710 -0.000001969 -0.000001739 48 1 0.000002599 -0.000000965 -0.000001091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003163 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000223 RMS 0.000000048 Search for a local minimum. Step number 44 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 44 DE= -2.14D-11 DEPred=-1.20D-11 R= 1.78D+00 Trust test= 1.78D+00 RLast= 7.98D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 ITU= 0 -1 0 0 Eigenvalues --- 0.00232 0.00301 0.00331 0.00464 0.00657 Eigenvalues --- 0.00873 0.00964 0.01510 0.01590 0.01654 Eigenvalues --- 0.01810 0.01901 0.02044 0.02064 0.02125 Eigenvalues --- 0.02138 0.02155 0.02170 0.02180 0.02193 Eigenvalues --- 0.02197 0.02204 0.02216 0.02225 0.02235 Eigenvalues --- 0.02239 0.02241 0.02281 0.02288 0.02420 Eigenvalues --- 0.02488 0.02578 0.02751 0.03266 0.04685 Eigenvalues --- 0.04759 0.04905 0.05248 0.05467 0.05552 Eigenvalues --- 0.05636 0.06041 0.06073 0.06723 0.07216 Eigenvalues --- 0.07268 0.08462 0.08496 0.09362 0.12659 Eigenvalues --- 0.15050 0.15707 0.15724 0.15914 0.15986 Eigenvalues --- 0.15998 0.16001 0.16003 0.16008 0.16016 Eigenvalues --- 0.16022 0.16097 0.16162 0.16922 0.18516 Eigenvalues --- 0.19216 0.20624 0.21216 0.22011 0.22144 Eigenvalues --- 0.22564 0.22952 0.23375 0.23674 0.23974 Eigenvalues --- 0.24319 0.24735 0.24965 0.24981 0.25032 Eigenvalues --- 0.25235 0.25384 0.25833 0.26084 0.26919 Eigenvalues --- 0.27849 0.29127 0.29622 0.30168 0.30546 Eigenvalues --- 0.31834 0.33542 0.34388 0.34462 0.34576 Eigenvalues --- 0.34606 0.34789 0.34891 0.34970 0.35298 Eigenvalues --- 0.35361 0.35390 0.35424 0.35433 0.35457 Eigenvalues --- 0.35654 0.35914 0.35974 0.36603 0.37238 Eigenvalues --- 0.40828 0.41404 0.42135 0.42305 0.42743 Eigenvalues --- 0.42973 0.43761 0.45373 0.46239 0.46447 Eigenvalues --- 0.46769 0.46989 0.47162 0.47321 0.47774 Eigenvalues --- 0.48235 0.48358 0.49554 0.51505 0.52258 Eigenvalues --- 0.52714 0.54228 0.54809 0.56172 0.59461 Eigenvalues --- 0.63910 0.67464 1.25860 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-2.96720737D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.31839659D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001962 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 -0.00000 0.00000 -0.00000 -0.00000 3.27922 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R4 2.54428 0.00000 0.00000 0.00000 0.00000 2.54429 R5 2.65515 0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.84976 0.00000 0.00000 0.00000 0.00000 1.84976 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54119 -0.00000 0.00000 -0.00000 -0.00000 2.54119 R9 2.72580 0.00000 0.00000 0.00000 0.00000 2.72580 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49830 -0.00000 0.00000 -0.00000 -0.00000 2.49830 R13 2.46475 -0.00000 0.00000 0.00000 0.00000 2.46475 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06555 0.00000 0.00000 -0.00000 -0.00000 2.06555 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70029 0.00000 0.00000 0.00000 0.00000 2.70029 R33 2.65167 -0.00000 0.00000 -0.00000 -0.00000 2.65167 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 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0.00100 0.00000 0.00000 -0.00000 -0.00000 0.00100 D104 3.13693 0.00000 0.00000 -0.00000 -0.00000 3.13693 D105 -0.02773 -0.00000 0.00000 -0.00000 -0.00000 -0.02773 D106 3.10241 -0.00000 0.00000 -0.00000 -0.00000 3.10241 D107 -3.13141 -0.00000 0.00000 0.00000 0.00000 -3.13141 D108 -0.00128 -0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.13922 -0.00000 0.00000 -0.00000 -0.00000 3.13922 D110 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D111 0.00334 -0.00000 0.00000 -0.00000 -0.00000 0.00334 D112 -3.13584 0.00000 0.00000 0.00000 0.00000 -3.13584 D113 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D114 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D115 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 D116 3.14016 -0.00000 0.00000 0.00000 0.00000 3.14016 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D120 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13079 0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-8.979517D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995439 7.984304 6.706316 2 9 0 -2.014304 10.796734 2.824209 3 9 0 2.463740 9.476360 0.054280 4 8 0 1.049216 8.394196 4.507368 5 7 0 1.083032 11.160038 5.095510 6 7 0 2.108695 10.875578 5.924543 7 7 0 2.700852 12.490056 4.453926 8 7 0 -0.529431 7.361495 6.476603 9 7 0 3.814983 4.264221 11.912591 10 6 0 3.051098 11.699997 5.501659 11 6 0 1.454059 12.115002 4.224473 12 6 0 -0.144470 10.404108 5.144607 13 6 0 -0.084089 9.167661 4.204842 14 6 0 -1.387652 8.322017 4.372604 15 6 0 -1.376623 7.099753 3.447387 16 6 0 -1.519682 7.874237 5.800090 17 6 0 -2.201413 7.296725 8.061961 18 6 0 -0.888167 7.035722 7.764635 19 6 0 3.016084 4.736446 11.211059 20 6 0 0.111762 6.450623 8.664183 21 6 0 -0.089852 6.417311 10.052425 22 6 0 0.857273 5.852854 10.892012 23 6 0 2.034526 5.316014 10.349378 24 6 0 2.251845 5.351018 8.964596 25 6 0 1.295141 5.914784 8.134201 26 6 0 0.062858 9.644520 2.768860 27 6 0 1.203651 9.323510 2.033389 28 6 0 1.350572 9.800494 0.738771 29 6 0 0.394180 10.599686 0.128429 30 6 0 -0.749344 10.926287 0.851620 31 6 0 -0.894016 10.448220 2.145030 32 1 0 4.024361 11.736143 5.972249 33 1 0 0.792775 12.501748 3.462264 34 1 0 0.850016 7.941964 5.352326 35 1 0 -2.242498 8.956741 4.125402 36 1 0 -2.739544 7.104421 8.979632 37 1 0 -0.985668 6.851883 10.484658 38 1 0 0.697495 5.832424 11.965097 39 1 0 3.163806 4.934619 8.549070 40 1 0 1.454550 5.937028 7.061514 41 1 0 1.972609 8.706132 2.481043 42 1 0 0.543390 10.955659 -0.885227 43 1 0 -1.529822 11.547837 0.425534 44 1 0 -0.974930 11.057087 4.874123 45 1 0 -0.276425 10.078951 6.177754 46 1 0 -0.498366 6.482902 3.651091 47 1 0 -2.273724 6.494755 3.601388 48 1 0 -1.346467 7.412746 2.400484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893172 0.000000 3 F 8.733753 5.428514 0.000000 4 O 4.621971 4.241504 4.796035 0.000000 5 N 5.414232 3.858016 5.491369 2.827886 0.000000 6 N 5.918008 5.159206 6.045152 3.047644 1.349147 7 N 7.604130 5.268397 5.338115 4.416653 2.190415 8 N 2.553793 5.229311 7.394455 2.726991 4.351596 9 N 9.344848 12.619548 13.023510 8.918716 10.074147 10 C 7.198484 5.800251 5.912993 3.990547 2.080815 11 C 6.558982 3.965868 5.037102 3.753441 1.344738 12 C 4.052457 3.005775 5.794386 2.422953 1.442429 13 C 4.016673 2.878498 4.879948 1.405044 2.474880 14 C 2.853987 2.985706 5.900309 2.441658 3.831611 15 C 3.744812 3.802980 5.648878 2.946835 5.025150 16 C 1.735287 4.200179 7.172780 2.922451 4.250535 17 C 1.714940 6.302311 9.520369 4.940259 5.874743 18 C 2.541740 6.310404 8.754517 4.026002 5.293377 19 C 8.184113 11.505265 12.134479 7.885884 9.077398 20 C 3.979965 7.583807 9.424294 4.683525 5.988103 21 C 4.700463 8.667755 10.762970 5.996100 6.959895 22 C 6.075074 9.888243 11.539800 6.874514 7.862354 23 C 6.759603 10.151821 11.112235 6.676460 7.915876 24 C 6.290311 9.249875 9.821257 5.529388 7.076769 25 C 4.973012 7.936112 8.907052 4.400214 6.065585 26 C 5.254813 2.375976 3.627872 2.357673 2.958184 27 C 6.423556 3.626433 2.351183 2.647272 3.572670 28 C 7.602496 4.082148 1.346378 4.033710 4.571774 29 C 7.848461 3.620339 2.355936 4.946551 5.045831 30 C 6.926591 2.346916 3.614131 4.796956 4.628482 31 C 5.593942 1.355652 4.073115 3.684536 3.622256 32 H 7.993294 6.874454 6.524149 4.708076 3.122816 33 H 6.729171 3.345725 4.853808 4.246173 2.133525 34 H 4.077083 4.769215 5.746979 0.978850 3.236704 35 H 2.858963 2.265115 6.244414 3.361210 4.105457 36 H 2.451050 7.214456 10.600103 6.001614 6.793124 37 H 4.426898 8.677697 11.295092 6.499806 7.202961 38 H 6.776661 10.749607 12.580360 7.893295 8.701915 39 H 7.115661 9.692845 9.658104 5.724991 7.417044 40 H 4.911202 7.321505 7.914965 3.567301 5.593124 41 H 6.561667 4.514848 2.592999 2.248544 3.694380 42 H 8.887281 4.508544 2.599758 5.991413 6.008510 43 H 7.368515 2.559789 4.514131 5.766997 5.365265 44 H 4.108696 2.313056 6.128135 3.364916 2.072395 45 H 3.472745 3.844697 6.735619 2.717704 2.046492 46 H 4.221846 4.646606 5.538223 2.604087 5.144198 47 H 3.518552 4.379306 6.626878 3.933269 5.938441 48 H 4.646070 3.475187 4.927561 3.337888 5.216113 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428685 6.389686 0.000000 9 N 9.081749 11.159630 7.616890 0.000000 10 C 1.321598 1.358164 5.709054 9.847555 0.000000 11 C 2.203397 1.322046 5.621579 11.239034 2.086615 12 C 2.430501 3.595007 3.343636 9.958970 3.466766 13 C 3.268433 4.342378 2.936233 9.932567 4.233657 14 C 4.599308 5.839094 2.466973 10.019208 5.691047 15 C 5.704437 6.833322 3.156326 10.327279 6.707234 16 C 4.710483 6.397722 1.304290 8.879951 5.968042 17 C 5.996146 8.001300 2.305012 7.760184 7.316613 18 C 5.206881 7.320629 1.376171 6.856120 6.511093 19 C 8.152272 10.289639 6.471215 1.163350 9.004971 20 C 5.574369 7.804127 2.454857 5.389467 6.796850 21 C 6.461359 8.718340 3.724409 4.831537 7.647340 22 C 7.174229 9.428690 4.867729 3.509044 8.249719 23 C 7.105871 9.309523 5.075062 2.592283 8.080163 24 C 6.307390 8.456572 4.238823 3.509303 7.276006 25 C 5.491259 7.665158 2.858263 4.832204 6.594115 26 C 3.957181 4.230310 4.394356 11.253172 4.541227 27 C 4.285919 4.257654 5.157056 11.402373 4.592346 28 C 5.350027 4.781148 6.511977 12.711330 5.402314 29 C 6.050671 5.253966 7.185976 13.809652 6.094383 30 C 5.822844 5.227411 6.663072 13.695302 6.055150 31 C 4.845991 4.735311 5.331352 12.482859 5.328961 32 H 2.100625 2.150666 6.334741 9.547834 1.081667 33 H 3.230928 2.150416 6.103824 12.181898 3.146738 34 H 3.243115 4.991779 1.871849 8.084176 4.357737 35 H 5.084459 6.085141 3.317764 10.924886 6.118961 36 H 6.860074 8.892974 3.349006 7.722099 8.169893 37 H 6.823478 9.041524 4.066001 5.637485 8.039277 38 H 7.994571 10.234998 5.828119 3.490093 9.041233 39 H 6.579999 8.606344 4.881070 3.490951 7.420900 40 H 5.109783 7.162050 2.511455 5.648264 6.180123 41 H 4.072187 4.329051 4.902321 10.586738 4.387537 42 H 6.987815 5.959494 8.262293 14.807525 6.901807 43 H 6.627959 5.917290 7.425744 14.614051 6.839227 44 H 3.262678 3.967535 4.052630 10.891571 4.125049 45 H 2.527356 4.201094 2.745522 9.134498 3.762619 46 H 5.591150 6.853133 2.959124 9.580184 6.575818 47 H 6.617723 7.836891 3.472846 10.541525 7.685005 48 H 6.028958 6.810028 4.157513 11.270934 6.880144 11 12 13 14 15 11 C 0.000000 12 C 2.515770 0.000000 13 C 3.324621 1.554222 0.000000 14 C 4.741730 2.544915 1.562861 0.000000 15 C 5.811140 3.913761 2.553552 1.532996 0.000000 16 C 5.413852 2.953153 2.505731 1.501884 2.481028 17 C 7.162722 4.732631 4.781300 3.914689 4.691841 18 C 6.619506 4.331704 4.226562 3.661955 4.345263 19 C 10.280826 8.883317 8.850639 8.888963 9.227984 20 C 7.321063 5.299350 5.225550 4.916097 5.463663 21 C 8.295322 6.323307 6.462096 6.129646 6.763729 22 C 9.166609 7.399329 7.522789 7.323874 7.871943 23 C 9.169386 7.597787 7.555067 7.514598 7.902856 24 C 8.297994 6.772618 6.532887 6.569563 6.831065 25 C 7.331707 5.582489 5.284254 5.209776 5.523467 26 C 3.187088 2.502825 1.520208 2.534756 3.001391 27 C 3.557524 3.558764 2.529381 3.631771 3.688129 28 C 4.185424 4.691577 3.804258 4.784194 4.697680 29 C 4.494120 5.048806 4.347020 5.135730 5.138167 30 C 4.200496 4.366725 3.844402 4.425719 4.666246 31 C 3.551859 3.092124 2.557076 3.118734 3.625090 32 H 3.131246 4.454038 5.157537 6.595833 7.552594 33 H 1.080664 2.847596 3.526535 4.801368 5.821346 34 H 4.364764 2.663513 1.921355 2.472135 3.048939 35 H 4.863020 2.745063 2.170144 1.093044 2.158205 36 H 8.081075 5.685927 5.840122 4.953268 5.697658 37 H 8.534788 6.468544 6.753648 6.299214 7.052479 38 H 9.998021 8.253985 8.482702 8.257836 8.857734 39 H 8.554722 7.242263 6.880391 7.045077 7.164528 40 H 6.798247 5.117245 4.578753 4.582196 4.735966 41 H 3.863785 3.802594 2.722958 3.875165 3.838180 42 H 5.318123 6.093952 5.431341 6.189489 6.109501 43 H 4.863863 5.049452 4.694523 5.099558 5.379640 44 H 2.727859 1.090508 2.193505 2.811133 4.225805 45 H 3.309892 1.091115 2.181703 2.753218 4.188193 46 H 5.988429 4.210902 2.772399 2.166508 1.092399 47 H 6.772871 4.711506 3.507575 2.172276 1.092945 48 H 5.768977 4.233586 2.815853 2.172032 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726415 6.610153 5.692775 0.000000 20 C 3.590448 2.535614 1.466761 4.226117 0.000000 21 C 4.716927 3.032162 2.500745 3.716797 1.403202 22 C 5.971899 4.410160 3.771767 2.451250 2.424116 23 C 6.314501 5.205639 4.263852 1.428933 2.797185 24 C 5.532192 4.942877 3.760028 2.451194 2.424733 25 C 4.148585 3.760435 2.481918 3.717147 1.402993 26 C 3.850544 6.217394 5.715596 10.202032 6.705087 27 C 4.868775 7.214291 6.515892 10.419006 7.308428 28 C 6.129092 8.515549 7.875194 11.751056 8.693011 29 C 6.577133 8.977059 8.523960 12.809241 9.494924 30 C 5.864792 8.201905 7.933822 12.641619 9.044844 31 C 4.514013 6.830175 6.574583 11.406407 7.713088 32 H 6.758725 7.926891 7.031326 8.800995 7.105748 33 H 5.676861 7.564036 7.156354 11.193161 8.008736 34 H 2.412581 4.131547 3.108342 7.020822 3.706415 35 H 2.121051 4.272452 4.332268 9.781110 5.694181 36 H 3.491443 1.081058 2.215521 6.611643 2.942263 37 H 4.824475 2.746885 2.727972 4.584403 2.163214 38 H 6.862374 5.077628 4.648240 2.673125 3.409001 39 H 6.175217 5.882380 4.631248 2.673439 3.409764 40 H 3.766965 4.026877 2.681386 4.593311 2.152999 41 H 4.889194 7.110242 6.236237 9.646783 6.839684 42 H 7.644925 10.048577 9.603924 13.824360 10.567538 43 H 6.510091 8.765729 8.639057 13.542077 9.826074 44 H 3.359271 5.080049 4.953177 9.799768 6.063412 45 H 2.559117 3.872544 3.486210 8.044696 4.415629 46 H 2.756283 4.797756 4.168789 8.517898 5.050187 47 H 2.702932 4.532670 4.420977 9.432964 5.596819 48 H 3.435156 5.726842 5.396878 10.189242 6.502771 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411227 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967969 8.999635 8.949173 7.849393 6.649536 27 C 8.626940 9.520538 9.268552 8.057359 6.989112 28 C 10.013237 10.904839 10.627423 9.395442 8.354292 29 C 10.780179 11.772918 11.622208 10.444007 9.319465 30 C 10.267454 11.363556 11.376840 10.291314 9.073646 31 C 8.911892 10.034645 10.110748 9.076585 7.823977 32 H 7.865403 8.297446 8.021020 7.270886 6.783134 33 H 9.012749 9.970613 10.030407 9.139885 8.091197 34 H 5.029797 5.920520 5.767947 4.661183 3.470796 35 H 6.797956 8.064100 8.383657 7.524504 6.151330 36 H 2.940046 4.261538 5.278859 5.290426 4.290534 37 H 1.085433 2.135516 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144950 1.084695 41 H 8.174245 8.951512 8.567813 7.305561 6.341039 42 H 11.858745 12.839022 12.658808 11.460795 10.359808 43 H 11.003311 12.152293 12.248383 11.207906 9.956669 44 H 7.008973 8.164313 8.484996 7.726789 6.498047 45 H 5.334369 6.431904 6.740067 6.042515 4.861871 46 H 6.414692 7.393623 7.255634 6.089184 4.861862 47 H 6.811107 7.960426 8.092332 7.110058 5.798238 48 H 7.818067 8.910431 8.888887 7.764415 6.488258 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507276 5.412192 6.187502 6.972803 7.047337 33 H 3.029412 3.508803 3.876251 3.858909 3.416968 34 H 3.192587 3.612349 4.998958 5.878807 5.632094 35 H 2.761867 4.048083 5.009125 5.062324 4.101983 36 H 7.271812 8.289960 9.586953 10.019027 9.199573 37 H 8.272350 9.073368 10.446753 11.099617 10.461933 38 H 9.975250 10.539578 11.924868 12.764227 12.310570 39 H 8.075263 8.096831 9.378984 10.520029 10.510165 40 H 5.840307 6.067393 7.410416 8.422139 8.265146 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383488 2.165420 1.084906 44 H 2.739431 3.977596 4.907965 4.960372 4.030947 45 H 3.453173 4.465096 5.683942 6.108618 5.413810 46 H 3.330035 3.685495 4.786084 5.491238 5.257727 47 H 4.009207 4.748959 5.679614 6.002467 5.433547 48 H 2.665092 3.207628 3.966945 4.283535 3.885937 31 32 33 34 35 31 C 0.000000 32 H 6.363708 0.000000 33 H 2.966032 4.162851 0.000000 34 H 4.428285 4.985636 4.936319 0.000000 35 H 2.822195 7.099961 4.713778 3.478327 0.000000 36 H 7.829352 8.731989 8.488214 5.171438 5.219358 37 H 9.082480 8.325757 9.186831 5.558673 6.815438 38 H 10.966868 9.046334 10.806810 6.942778 8.936763 39 H 9.374297 7.324022 9.421191 4.961545 8.060672 40 H 7.073785 6.435850 7.515857 2.703064 5.604247 41 H 3.371248 5.057586 4.094082 3.176229 4.531429 42 H 3.392062 7.729896 4.620958 6.934222 6.071510 43 H 2.137773 7.851780 3.940321 6.552803 4.572823 44 H 2.797359 5.163323 2.684245 3.641853 2.564911 45 H 4.096419 4.613597 3.793023 2.552825 3.055642 46 H 4.260106 7.310225 6.158670 2.615568 3.063796 47 H 4.433335 8.529889 6.745868 3.862376 2.517328 48 H 3.079622 7.764989 5.621537 3.717254 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324857 0.000000 38 H 4.726966 2.462526 0.000000 39 H 6.304203 4.963924 4.307898 0.000000 40 H 4.757353 4.302272 4.962781 2.477742 0.000000 41 H 8.185446 8.731981 9.991566 7.243218 5.377456 42 H 11.087160 12.184140 13.834814 11.494584 9.442857 43 H 9.714936 11.114588 13.068603 11.478529 9.188247 44 H 5.965957 7.011559 8.965267 8.253423 6.074706 45 H 4.771300 5.428298 7.243952 6.627404 4.575241 46 H 5.813994 6.860850 8.424720 6.308636 3.967725 47 H 5.432697 7.011850 8.900475 7.515339 5.116988 48 H 6.732081 8.111634 9.907422 8.018029 5.634593 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465625 5.956987 4.509843 0.000000 45 H 4.539655 7.164246 6.067674 1.773165 0.000000 46 H 3.523845 6.455152 6.092757 4.758791 4.400552 47 H 4.916981 6.925713 6.014405 4.911374 4.844928 48 H 3.563089 5.188418 4.586178 4.420198 4.745672 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327058 0.0737500 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8660304683 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8116239939 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= 0.000017 0.000005 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 126. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2355 79. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 126. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3094 1479. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000254 -0.000003007 -0.000001847 2 9 -0.000000459 -0.000001610 -0.000000899 3 9 0.000002140 0.000002615 0.000001279 4 8 0.000000668 0.000000698 0.000000448 5 7 -0.000002122 0.000000567 0.000000915 6 7 -0.000002303 0.000001521 0.000001263 7 7 -0.000002640 0.000002149 0.000001945 8 7 0.000000429 -0.000000865 -0.000000701 9 7 0.000000119 0.000001975 0.000001223 10 6 -0.000002723 0.000002353 0.000001886 11 6 -0.000002396 0.000001085 0.000001184 12 6 -0.000001380 -0.000000319 -0.000000002 13 6 0.000000060 -0.000000166 -0.000000131 14 6 0.000000793 -0.000001243 -0.000000990 15 6 0.000002270 -0.000001161 -0.000001159 16 6 0.000000439 -0.000001675 -0.000001048 17 6 -0.000000384 -0.000002551 -0.000001555 18 6 0.000000025 -0.000001382 -0.000000894 19 6 0.000000101 0.000001412 0.000000884 20 6 0.000000026 -0.000000673 -0.000000467 21 6 -0.000000711 -0.000001073 -0.000000521 22 6 -0.000000715 -0.000000372 -0.000000120 23 6 0.000000143 0.000000666 0.000000419 24 6 0.000000804 0.000001104 0.000000567 25 6 0.000000776 0.000000432 0.000000110 26 6 0.000000477 0.000000182 -0.000000019 27 6 0.000001167 0.000001250 0.000000609 28 6 0.000001456 0.000001589 0.000000747 29 6 0.000001126 0.000000864 0.000000328 30 6 0.000000430 -0.000000223 -0.000000182 31 6 0.000000145 -0.000000539 -0.000000365 32 1 -0.000003024 0.000003052 0.000002474 33 1 -0.000002330 0.000000727 0.000000797 34 1 0.000000564 0.000000469 0.000000174 35 1 0.000000354 -0.000001971 -0.000001332 36 1 -0.000000717 -0.000003135 -0.000001885 37 1 -0.000001292 -0.000001904 -0.000000962 38 1 -0.000001241 -0.000000689 -0.000000203 39 1 0.000001382 0.000001943 0.000000979 40 1 0.000001341 0.000000710 0.000000221 41 1 0.000001451 0.000001850 0.000000904 42 1 0.000001368 0.000001143 0.000000472 43 1 0.000000155 -0.000000816 -0.000000547 44 1 -0.000001855 -0.000001017 -0.000000323 45 1 -0.000001707 -0.000000648 -0.000000124 46 1 0.000002717 -0.000000430 -0.000000756 47 1 0.000002732 -0.000001926 -0.000001715 48 1 0.000002597 -0.000000965 -0.000001078 ------------------------------------------------------------------- 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 0.000000135 RMS 0.000000030 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= 3.09D-11 DEPred=-8.98D-12 R=-3.44D+00 Trust test=-3.44D+00 RLast= 6.42D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 ITU= 1 0 -1 0 0 Eigenvalues --- 0.00225 0.00282 0.00318 0.00439 0.00723 Eigenvalues --- 0.00867 0.00958 0.01496 0.01589 0.01655 Eigenvalues --- 0.01810 0.01900 0.02045 0.02064 0.02125 Eigenvalues --- 0.02138 0.02155 0.02170 0.02181 0.02193 Eigenvalues --- 0.02197 0.02204 0.02217 0.02225 0.02235 Eigenvalues --- 0.02238 0.02242 0.02279 0.02289 0.02424 Eigenvalues --- 0.02486 0.02562 0.02752 0.03262 0.04681 Eigenvalues --- 0.04758 0.04893 0.05253 0.05475 0.05557 Eigenvalues --- 0.05635 0.06053 0.06076 0.06742 0.07219 Eigenvalues --- 0.07320 0.08461 0.08498 0.09354 0.12691 Eigenvalues --- 0.15226 0.15704 0.15742 0.15921 0.15986 Eigenvalues --- 0.15998 0.16001 0.16003 0.16007 0.16016 Eigenvalues --- 0.16023 0.16095 0.16173 0.16987 0.18544 Eigenvalues --- 0.19303 0.20622 0.21237 0.22014 0.22132 Eigenvalues --- 0.22553 0.22952 0.23395 0.23661 0.23980 Eigenvalues --- 0.24321 0.24739 0.24962 0.24988 0.25037 Eigenvalues --- 0.25250 0.25379 0.25829 0.26068 0.26922 Eigenvalues --- 0.27778 0.29142 0.29642 0.30174 0.30579 Eigenvalues --- 0.31866 0.33538 0.34390 0.34462 0.34592 Eigenvalues --- 0.34606 0.34792 0.34902 0.34969 0.35298 Eigenvalues --- 0.35362 0.35390 0.35423 0.35432 0.35459 Eigenvalues --- 0.35654 0.35914 0.35993 0.36601 0.37243 Eigenvalues --- 0.40817 0.41397 0.42203 0.42304 0.42722 Eigenvalues --- 0.42985 0.43796 0.45373 0.46267 0.46480 Eigenvalues --- 0.46806 0.47001 0.47164 0.47339 0.47785 Eigenvalues --- 0.48207 0.48417 0.49554 0.51738 0.52368 Eigenvalues --- 0.52670 0.54222 0.54773 0.56198 0.59418 Eigenvalues --- 0.64065 0.67578 1.25881 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-1.59479970D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25410255D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001953 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 0.00000 0.00000 0.00000 0.00000 3.27922 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56181 -0.00000 0.00000 0.00000 0.00000 2.56181 R4 2.54429 0.00000 0.00000 -0.00000 -0.00000 2.54429 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.84976 -0.00000 0.00000 -0.00000 -0.00000 1.84976 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54119 0.00000 0.00000 0.00000 0.00000 2.54119 R9 2.72580 -0.00000 0.00000 -0.00000 -0.00000 2.72580 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49830 0.00000 0.00000 0.00000 0.00000 2.49830 R13 2.46475 -0.00000 0.00000 -0.00000 -0.00000 2.46475 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19841 -0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 -0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06076 0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 -0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70029 -0.00000 0.00000 -0.00000 -0.00000 2.70029 R33 2.65167 0.00000 0.00000 0.00000 0.00000 2.65167 R34 2.65127 0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65140 0.00000 0.00000 0.00000 0.00000 2.65140 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64971 -0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 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 1.56443 -0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85047 0.00000 0.00000 -0.00000 -0.00000 1.85047 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11243 0.00000 0.00000 -0.00000 -0.00000 2.11243 A5 2.25108 0.00000 0.00000 0.00000 0.00000 2.25108 A6 1.78642 0.00000 0.00000 0.00000 0.00000 1.78642 A7 1.78448 -0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96125 -0.00000 0.00000 0.00000 0.00000 1.96125 A9 2.01067 0.00000 0.00000 0.00000 0.00000 2.01067 A10 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A11 2.15103 -0.00000 0.00000 0.00000 0.00000 2.15103 A12 1.92756 0.00000 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 1.94258 -0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90267 0.00000 0.00000 0.00000 0.00000 1.90267 A17 1.86640 0.00000 0.00000 -0.00000 -0.00000 1.86640 A18 1.93475 -0.00000 0.00000 0.00000 0.00000 1.93475 A19 1.91788 0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89779 0.00000 0.00000 -0.00000 -0.00000 1.89779 A21 1.91674 -0.00000 0.00000 -0.00000 -0.00000 1.91674 A22 1.93029 -0.00000 0.00000 0.00000 0.00000 1.93029 A23 1.87349 0.00000 0.00000 0.00000 0.00000 1.87349 A24 1.91044 0.00000 0.00000 0.00000 0.00000 1.91044 A25 1.90219 -0.00000 0.00000 0.00000 0.00000 1.90219 A26 1.93024 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A27 1.93973 -0.00000 0.00000 0.00000 0.00000 1.93973 A28 1.91418 0.00000 0.00000 0.00000 0.00000 1.91418 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91406 -0.00000 0.00000 -0.00000 -0.00000 1.91405 A31 1.90935 0.00000 0.00000 -0.00000 -0.00000 1.90935 A32 1.89582 0.00000 0.00000 -0.00000 -0.00000 1.89582 A33 1.92139 -0.00000 0.00000 -0.00000 -0.00000 1.92139 A34 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A35 1.92829 0.00000 0.00000 0.00000 0.00000 1.92829 A36 1.89764 0.00000 0.00000 0.00000 0.00000 1.89764 A37 1.89452 0.00000 0.00000 0.00000 0.00000 1.89452 A38 1.89240 0.00000 0.00000 0.00000 0.00000 1.89240 A39 1.98203 0.00000 0.00000 0.00000 0.00000 1.98203 A40 2.15582 0.00000 0.00000 -0.00000 -0.00000 2.15581 A41 2.14534 -0.00000 0.00000 0.00000 0.00000 2.14534 A42 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10815 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A44 2.24822 0.00000 0.00000 0.00000 0.00000 2.24822 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08372 -0.00000 0.00000 0.00000 0.00000 2.08372 A47 2.20894 0.00000 0.00000 0.00000 0.00000 2.20894 A48 2.11562 0.00000 0.00000 0.00000 0.00000 2.11562 A49 2.08943 -0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07813 -0.00000 0.00000 -0.00000 -0.00000 2.07813 A51 2.10696 0.00000 0.00000 0.00000 0.00000 2.10696 A52 2.09791 0.00000 0.00000 0.00000 0.00000 2.09791 A53 2.07814 -0.00000 0.00000 -0.00000 -0.00000 2.07814 A54 2.08860 0.00000 0.00000 0.00000 0.00000 2.08860 A55 2.10152 -0.00000 0.00000 0.00000 0.00000 2.10152 A56 2.09302 0.00000 0.00000 -0.00000 -0.00000 2.09302 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09348 0.00000 0.00000 0.00000 0.00000 2.09348 A59 2.09722 -0.00000 0.00000 -0.00000 -0.00000 2.09722 A60 2.08824 0.00000 0.00000 0.00000 0.00000 2.08824 A61 2.09302 0.00000 0.00000 0.00000 0.00000 2.09302 A62 2.10192 -0.00000 0.00000 -0.00000 -0.00000 2.10192 A63 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A64 2.08254 0.00000 0.00000 0.00000 0.00000 2.08254 A65 2.09345 -0.00000 0.00000 -0.00000 -0.00000 2.09345 A66 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A67 2.13671 -0.00000 0.00000 -0.00000 -0.00000 2.13671 A68 2.04572 0.00000 0.00000 0.00000 0.00000 2.04572 A69 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A70 2.08747 0.00000 0.00000 0.00000 0.00000 2.08747 A71 2.10189 0.00000 0.00000 -0.00000 -0.00000 2.10189 A72 2.07048 0.00000 0.00000 -0.00000 -0.00000 2.07048 A73 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A74 2.13573 -0.00000 0.00000 -0.00000 -0.00000 2.13573 A75 2.06327 -0.00000 0.00000 0.00000 0.00000 2.06327 A76 2.10042 0.00000 0.00000 -0.00000 -0.00000 2.10042 A77 2.11950 0.00000 0.00000 -0.00000 -0.00000 2.11950 A78 2.08233 -0.00000 0.00000 -0.00000 -0.00000 2.08233 A79 2.11929 0.00000 0.00000 -0.00000 -0.00000 2.11929 A80 2.08156 0.00000 0.00000 0.00000 0.00000 2.08156 A81 2.08326 -0.00000 0.00000 -0.00000 -0.00000 2.08326 A82 2.05437 0.00000 0.00000 0.00000 0.00000 2.05437 A83 2.14550 0.00000 0.00000 0.00000 0.00000 2.14550 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14206 0.00000 0.00000 0.00000 0.00000 3.14206 D1 0.00074 -0.00000 0.00000 -0.00000 -0.00000 0.00074 D2 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D3 0.00746 0.00000 0.00000 0.00000 0.00000 0.00746 D4 -3.10984 0.00000 0.00000 -0.00000 -0.00000 -3.10984 D5 1.28385 0.00000 0.00000 -0.00000 -0.00000 1.28385 D6 -0.82652 -0.00000 0.00000 -0.00000 -0.00000 -0.82652 D7 -2.93370 0.00000 0.00000 -0.00000 -0.00000 -2.93370 D8 0.00848 -0.00000 0.00000 -0.00000 -0.00000 0.00848 D9 3.06138 -0.00000 0.00000 -0.00000 -0.00000 3.06138 D10 -0.01004 0.00000 0.00000 0.00000 0.00000 -0.01004 D11 3.13976 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-0.00000 -0.00000 0.00010 D121 3.13079 -0.00000 0.00000 0.00000 0.00000 3.13079 D122 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-6.667579D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995442 7.984299 6.706313 2 9 0 -2.014303 10.796742 2.824213 3 9 0 2.463724 9.476347 0.054267 4 8 0 1.049214 8.394199 4.507366 5 7 0 1.083040 11.160033 5.095514 6 7 0 2.108690 10.875573 5.924563 7 7 0 2.700878 12.490030 4.453934 8 7 0 -0.529430 7.361502 6.476604 9 7 0 3.814989 4.264237 11.912594 10 6 0 3.051105 11.699980 5.501680 11 6 0 1.454085 12.114984 4.224471 12 6 0 -0.144468 10.404112 5.144605 13 6 0 -0.084091 9.167664 4.204840 14 6 0 -1.387654 8.322022 4.372604 15 6 0 -1.376629 7.099758 3.447387 16 6 0 -1.519682 7.874241 5.800090 17 6 0 -2.201416 7.296719 8.061958 18 6 0 -0.888168 7.035722 7.764633 19 6 0 3.016089 4.736459 11.211061 20 6 0 0.111763 6.450626 8.664182 21 6 0 -0.089865 6.417287 10.052422 22 6 0 0.857261 5.852834 10.892010 23 6 0 2.034530 5.316024 10.349379 24 6 0 2.251862 5.351054 8.964600 25 6 0 1.295157 5.914816 8.134204 26 6 0 0.062855 9.644522 2.768857 27 6 0 1.203642 9.323506 2.033382 28 6 0 1.350560 9.800487 0.738762 29 6 0 0.394169 10.599681 0.128423 30 6 0 -0.749351 10.926288 0.851618 31 6 0 -0.894019 10.448224 2.145029 32 1 0 4.024363 11.736123 5.972282 33 1 0 0.792813 12.501728 3.462249 34 1 0 0.850015 7.941969 5.352325 35 1 0 -2.242499 8.956747 4.125404 36 1 0 -2.739549 7.104411 8.979627 37 1 0 -0.985694 6.851835 10.484654 38 1 0 0.697472 5.832383 11.965092 39 1 0 3.163835 4.934678 8.549076 40 1 0 1.454576 5.937079 7.061519 41 1 0 1.972600 8.706125 2.481034 42 1 0 0.543376 10.955652 -0.885234 43 1 0 -1.529828 11.547841 0.425534 44 1 0 -0.974923 11.057096 4.874118 45 1 0 -0.276429 10.078955 6.177751 46 1 0 -0.498372 6.482906 3.651087 47 1 0 -2.273731 6.494761 3.601390 48 1 0 -1.346476 7.412751 2.400484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893176 0.000000 3 F 8.733752 5.428514 0.000000 4 O 4.621973 4.241504 4.796037 0.000000 5 N 5.414238 3.858020 5.491380 2.827879 0.000000 6 N 5.918003 5.159210 6.045185 3.047647 1.349147 7 N 7.604136 5.268411 5.338127 4.416637 2.190415 8 N 2.553793 5.229310 7.394454 2.726991 4.351587 9 N 9.344848 12.619546 13.023515 8.918717 10.074132 10 C 7.198483 5.800261 5.913026 3.990541 2.080816 11 C 6.558993 3.965880 5.037101 3.753424 1.344738 12 C 4.052466 3.005771 5.794390 2.422953 1.442429 13 C 4.016676 2.878497 4.879949 1.405045 2.474879 14 C 2.853986 2.985707 5.900306 2.441658 3.831610 15 C 3.744806 3.802982 5.648871 2.946837 5.025150 16 C 1.735287 4.200179 7.172778 2.922451 4.250532 17 C 1.714940 6.302313 9.520369 4.940261 5.874746 18 C 2.541740 6.310405 8.754518 4.026003 5.293373 19 C 8.184114 11.505263 12.134483 7.885885 9.077383 20 C 3.979966 7.583806 9.424295 4.683526 5.988095 21 C 4.700463 8.667762 10.762982 5.996110 6.959906 22 C 6.075074 9.888248 11.539811 6.874523 7.862360 23 C 6.759604 10.151820 11.112238 6.676461 7.915862 24 C 6.290313 9.249867 9.821251 5.529379 7.076737 25 C 4.973014 7.936103 8.907044 4.400202 6.065553 26 C 5.254815 2.375976 3.627872 2.357673 2.958189 27 C 6.423556 3.626432 2.351183 2.647273 3.572678 28 C 7.602496 4.082148 1.346378 4.033712 4.571785 29 C 7.848460 3.620339 2.355936 4.946552 5.045843 30 C 6.926592 2.346917 3.614131 4.796957 4.628492 31 C 5.593944 1.355652 4.073115 3.684536 3.622264 32 H 7.993287 6.874464 6.524192 4.708072 3.122816 33 H 6.729189 3.345739 4.853784 4.246152 2.133525 34 H 4.077084 4.769213 5.746981 0.978850 3.236694 35 H 2.858964 2.265116 6.244411 3.361210 4.105459 36 H 2.451049 7.214459 10.600103 6.001616 6.793128 37 H 4.426897 8.677712 11.295110 6.499824 7.202989 38 H 6.776659 10.749617 12.580377 7.893308 8.701932 39 H 7.115663 9.692831 9.658090 5.724974 7.416997 40 H 4.911206 7.321490 7.914947 3.567276 5.593073 41 H 6.561666 4.514848 2.592999 2.248546 3.694386 42 H 8.887281 4.508544 2.599758 5.991414 6.008523 43 H 7.368517 2.559790 4.514131 5.766998 5.365276 44 H 4.108713 2.313051 6.128134 3.364916 2.072396 45 H 3.472750 3.844690 6.735624 2.717705 2.046491 46 H 4.221842 4.646606 5.538214 2.604088 5.144196 47 H 3.518542 4.379309 6.626870 3.933270 5.938440 48 H 4.646065 3.475188 4.927554 3.337892 5.216115 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428671 6.389670 0.000000 9 N 9.081726 11.159593 7.616890 0.000000 10 C 1.321598 1.358164 5.709037 9.847518 0.000000 11 C 2.203397 1.322046 5.621568 11.239009 2.086615 12 C 2.430500 3.595007 3.343635 9.958968 3.466765 13 C 3.268438 4.342374 2.936232 9.932567 4.233659 14 C 4.599306 5.839093 2.466974 10.019210 5.691045 15 C 5.704439 6.833318 3.156328 10.327285 6.707234 16 C 4.710475 6.397716 1.304289 8.879952 5.968033 17 C 5.996138 8.001300 2.305012 7.760185 7.316605 18 C 5.206868 7.320619 1.376171 6.856121 6.511077 19 C 8.152248 10.289605 6.471216 1.163350 9.004936 20 C 5.574351 7.804108 2.454857 5.389468 6.796828 21 C 6.461361 8.718344 3.724411 4.831537 7.647339 22 C 7.174226 9.428686 4.867731 3.509043 8.249710 23 C 7.105849 9.309493 5.075063 2.592283 8.080130 24 C 6.307348 8.456518 4.238822 3.509303 7.275951 25 C 5.491217 7.665108 2.858261 4.832204 6.594062 26 C 3.957197 4.230316 4.394356 11.253173 4.541241 27 C 4.285944 4.257660 5.157055 11.402375 4.592368 28 C 5.350056 4.781161 6.511977 12.711333 5.402343 29 C 6.050697 5.253987 7.185975 13.809655 6.094412 30 C 5.822863 5.227432 6.663072 13.695302 6.055174 31 C 4.846005 4.735325 5.331352 12.482859 5.328977 32 H 2.100625 2.150666 6.334721 9.547787 1.081667 33 H 3.230928 2.150416 6.103817 12.181877 3.146738 34 H 3.243109 4.991759 1.871848 8.084177 4.357723 35 H 5.084458 6.085146 3.317763 10.924887 6.118963 36 H 6.860066 8.892977 3.349007 7.722101 8.169886 37 H 6.823497 9.041550 4.066006 5.637484 8.039296 38 H 7.994579 10.235008 5.828122 3.490093 9.041237 39 H 6.579942 8.606269 4.881068 3.490952 7.420825 40 H 5.109722 7.161978 2.511451 5.648263 6.180051 41 H 4.072213 4.329049 4.902321 10.586741 4.387556 42 H 6.987843 5.959517 8.262293 14.807528 6.901840 43 H 6.627976 5.917314 7.425744 14.614051 6.839250 44 H 3.262676 3.967539 4.052634 10.891572 4.125049 45 H 2.527350 4.201094 2.745519 9.134499 3.762616 46 H 5.591153 6.853124 2.959128 9.580192 6.575815 47 H 6.617722 7.836888 3.472848 10.541530 7.685003 48 H 6.028967 6.810029 4.157516 11.270941 6.880150 11 12 13 14 15 11 C 0.000000 12 C 2.515771 0.000000 13 C 3.324615 1.554222 0.000000 14 C 4.741728 2.544915 1.562860 0.000000 15 C 5.811136 3.913761 2.553552 1.532997 0.000000 16 C 5.413850 2.953155 2.505731 1.501884 2.481028 17 C 7.162728 4.732639 4.781303 3.914689 4.691837 18 C 6.619502 4.331707 4.226564 3.661955 4.345263 19 C 10.280803 8.883315 8.850639 8.888965 9.227989 20 C 7.321053 5.299352 5.225551 4.916097 5.463665 21 C 8.295333 6.323324 6.462107 6.129650 6.763728 22 C 9.166613 7.399342 7.522798 7.323878 7.871943 23 C 9.169366 7.597786 7.555068 7.514600 7.902861 24 C 8.297953 6.772603 6.532879 6.569563 6.831073 25 C 7.331668 5.582473 5.284245 5.209774 5.523475 26 C 3.187087 2.502826 1.520208 2.534755 3.001389 27 C 3.557520 3.558766 2.529382 3.631769 3.688125 28 C 4.185425 4.691580 3.804259 4.784191 4.697675 29 C 4.494127 5.048808 4.347020 5.135728 5.138162 30 C 4.200508 4.366725 3.844402 4.425717 4.666243 31 C 3.551868 3.092123 2.557076 3.118734 3.625089 32 H 3.131246 4.454038 5.157540 6.595830 7.552595 33 H 1.080664 2.847597 3.526526 4.801367 5.821338 34 H 4.364746 2.663511 1.921354 2.472135 3.048942 35 H 4.863025 2.745063 2.170143 1.093044 2.158205 36 H 8.081084 5.685936 5.840125 4.953267 5.697653 37 H 8.534819 6.468574 6.753667 6.299220 7.052476 38 H 9.998037 8.254006 8.482715 8.257840 8.857733 39 H 8.554662 7.242237 6.880377 7.045074 7.164539 40 H 6.798187 5.117214 4.578733 4.582193 4.735979 41 H 3.863775 3.802598 2.722959 3.875162 3.838175 42 H 5.318132 6.093954 5.431341 6.189486 6.109496 43 H 4.863878 5.049452 4.694523 5.099557 5.379638 44 H 2.727865 1.090508 2.193506 2.811138 4.225809 45 H 3.309894 1.091115 2.181702 2.753214 4.188191 46 H 5.988419 4.210902 2.772399 2.166508 1.092399 47 H 6.772868 4.711506 3.507575 2.172276 1.092945 48 H 5.768975 4.233587 2.815854 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726416 6.610154 5.692775 0.000000 20 C 3.590448 2.535615 1.466761 4.226117 0.000000 21 C 4.716929 3.032160 2.500745 3.716796 1.403202 22 C 5.971900 4.410159 3.771767 2.451249 2.424116 23 C 6.314502 5.205640 4.263852 1.428932 2.797185 24 C 5.532191 4.942879 3.760028 2.451194 2.424734 25 C 4.148584 3.760438 2.481919 3.717147 1.402993 26 C 3.850544 6.217396 5.715598 10.202032 6.705089 27 C 4.868773 7.214293 6.515893 10.419009 7.308430 28 C 6.129091 8.515550 7.875195 11.751059 8.693013 29 C 6.577131 8.977060 8.523961 12.809243 9.494925 30 C 5.864791 8.201906 7.933823 12.641620 9.044845 31 C 4.514013 6.830177 6.574584 11.406407 7.713089 32 H 6.758714 7.926877 7.031305 8.800949 7.105719 33 H 5.676863 7.564050 7.156356 11.193142 8.008731 34 H 2.412581 4.131548 3.108343 7.020823 3.706416 35 H 2.121051 4.272452 4.332268 9.781110 5.694181 36 H 3.491442 1.081058 2.215522 6.611645 2.942264 37 H 4.824479 2.746881 2.727973 4.584403 2.163215 38 H 6.862376 5.077626 4.648240 2.673125 3.409001 39 H 6.175216 5.882384 4.631249 2.673440 3.409764 40 H 3.766963 4.026881 2.681387 4.593311 2.152999 41 H 4.889192 7.110243 6.236238 9.646786 6.839686 42 H 7.644923 10.048578 9.603925 13.824363 10.567539 43 H 6.510091 8.765731 8.639058 13.542077 9.826074 44 H 3.359279 5.080064 4.953186 9.799769 6.063418 45 H 2.559115 3.872550 3.486213 8.044696 4.415631 46 H 2.756284 4.797753 4.168790 8.517905 5.050190 47 H 2.702930 4.532663 4.420975 9.432969 5.596819 48 H 3.435155 5.726838 5.396879 10.189248 6.502773 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967979 8.999644 8.949174 7.849385 6.649528 27 C 8.626951 9.520548 9.268554 8.057352 6.989103 28 C 10.013248 10.904850 10.627426 9.395436 8.354284 29 C 10.780189 11.772927 11.622210 10.444000 9.319457 30 C 10.267463 11.363565 11.376841 10.291306 9.073638 31 C 8.911901 10.034653 10.110748 9.076577 7.823969 32 H 7.865395 8.297430 8.020978 7.270821 6.783074 33 H 9.012764 9.970621 10.030392 9.139848 8.091163 34 H 5.029806 5.920528 5.767948 4.661175 3.470786 35 H 6.797959 8.064103 8.383658 7.524502 6.151328 36 H 2.940043 4.261536 5.278861 5.290431 4.290539 37 H 1.085433 2.135515 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144949 1.084694 41 H 8.174256 8.951523 8.567816 7.305554 6.341030 42 H 11.858755 12.839032 12.658810 11.460788 10.359800 43 H 11.003320 12.152300 12.248383 11.207898 9.956661 44 H 7.008994 8.164329 8.484999 7.726778 6.498036 45 H 5.334388 6.431919 6.740069 6.042502 4.861856 46 H 6.414692 7.393625 7.255641 6.089195 4.861872 47 H 6.811100 7.960422 8.092335 7.110069 5.798249 48 H 7.818068 8.910433 8.888892 7.764422 6.488265 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507293 5.412219 6.187538 6.972840 7.047366 33 H 3.029399 3.508780 3.876231 3.858899 3.416969 34 H 3.192587 3.612350 4.998959 5.878808 5.632094 35 H 2.761867 4.048081 5.009123 5.062322 4.101982 36 H 7.271815 8.289961 9.586953 10.019028 9.199574 37 H 8.272368 9.073386 10.446771 11.099635 10.461950 38 H 9.975263 10.539593 11.924884 12.764242 12.310584 39 H 8.075248 8.096816 9.378969 10.520015 10.510151 40 H 5.840288 6.067373 7.410398 8.422122 8.265130 41 H 2.147221 1.082981 2.149436 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383488 2.165421 1.084906 44 H 2.739430 3.977595 4.907964 4.960370 4.030943 45 H 3.453173 4.465099 5.683946 6.108619 5.413808 46 H 3.330033 3.685489 4.786077 5.491232 5.257724 47 H 4.009206 4.748954 5.679608 6.002462 5.433545 48 H 2.665091 3.207624 3.966939 4.283530 3.885934 31 32 33 34 35 31 C 0.000000 32 H 6.363727 0.000000 33 H 2.966033 4.162851 0.000000 34 H 4.428285 4.985623 4.936300 0.000000 35 H 2.822195 7.099961 4.713786 3.478326 0.000000 36 H 7.829354 8.731975 8.488231 5.171440 5.219358 37 H 9.082497 8.325769 9.186868 5.558689 6.815444 38 H 10.966880 9.046332 10.806831 6.942789 8.936767 39 H 9.374283 7.323936 9.421136 4.961531 8.060668 40 H 7.073768 6.435771 7.515803 2.703040 5.604243 41 H 3.371248 5.057611 4.094055 3.176231 4.531427 42 H 3.392062 7.729937 4.620950 6.934223 6.071508 43 H 2.137773 7.851808 3.940330 6.552803 4.572822 44 H 2.797355 5.163322 2.684255 3.641854 2.564915 45 H 4.096416 4.613593 3.793028 2.552824 3.055635 46 H 4.260105 7.310223 6.158655 2.615572 3.063796 47 H 4.433334 8.529887 6.745865 3.862378 2.517328 48 H 3.079621 7.764998 5.621529 3.717258 2.482363 36 37 38 39 40 36 H 0.000000 37 H 2.324846 0.000000 38 H 4.726962 2.462525 0.000000 39 H 6.304209 4.963924 4.307898 0.000000 40 H 4.757361 4.302272 4.962781 2.477741 0.000000 41 H 8.185448 8.732000 9.991582 7.243203 5.377435 42 H 11.087161 12.184158 13.834829 11.494570 9.442841 43 H 9.714937 11.114604 13.068616 11.478516 9.188232 44 H 5.965973 7.011594 8.965291 8.253402 6.074682 45 H 4.771308 5.428330 7.243975 6.627381 4.575211 46 H 5.813990 6.860847 8.424720 6.308650 3.967742 47 H 5.432687 7.011837 8.900466 7.515356 5.117008 48 H 6.732076 8.111633 9.907423 8.018039 5.634603 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465626 5.956984 4.509839 0.000000 45 H 4.539660 7.164247 6.067671 1.773165 0.000000 46 H 3.523838 6.455146 6.092754 4.758794 4.400552 47 H 4.916976 6.925708 6.014405 4.911378 4.844924 48 H 3.563085 5.188413 4.586176 4.420200 4.745670 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327057 0.0737501 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8660029542 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8115964997 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= -0.000016 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1881. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2430 581. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 378. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 2918 2801. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000168 -0.000003043 -0.000001891 2 9 -0.000000497 -0.000001596 -0.000000983 3 9 0.000002159 0.000002631 0.000001265 4 8 0.000000614 0.000000802 0.000000181 5 7 -0.000002068 0.000000902 0.000000753 6 7 -0.000002091 0.000001317 0.000001313 7 7 -0.000002933 0.000002175 0.000001894 8 7 0.000000363 -0.000000870 -0.000000662 9 7 0.000000130 0.000001969 0.000001237 10 6 -0.000002707 0.000002267 0.000002009 11 6 -0.000002407 0.000001088 0.000001114 12 6 -0.000001482 -0.000000465 0.000000017 13 6 0.000000218 -0.000000097 -0.000000159 14 6 0.000000736 -0.000001356 -0.000000900 15 6 0.000002313 -0.000001069 -0.000001065 16 6 0.000000333 -0.000001648 -0.000001160 17 6 -0.000000441 -0.000002495 -0.000001608 18 6 0.000000041 -0.000001418 -0.000000832 19 6 -0.000000037 0.000001493 0.000000729 20 6 0.000000043 -0.000000680 -0.000000371 21 6 -0.000000698 -0.000001034 -0.000000579 22 6 -0.000000418 -0.000000484 -0.000000201 23 6 0.000000036 0.000000705 0.000000532 24 6 0.000000761 0.000001080 0.000000695 25 6 0.000000818 0.000000356 0.000000128 26 6 0.000000517 0.000000174 0.000000078 27 6 0.000001235 0.000001255 0.000000550 28 6 0.000001357 0.000001582 0.000000856 29 6 0.000001151 0.000000870 0.000000318 30 6 0.000000510 -0.000000234 -0.000000250 31 6 0.000000073 -0.000000514 -0.000000333 32 1 -0.000002989 0.000003066 0.000002479 33 1 -0.000002278 0.000000688 0.000000890 34 1 0.000000569 0.000000384 0.000000293 35 1 0.000000342 -0.000001981 -0.000001328 36 1 -0.000000652 -0.000003157 -0.000001852 37 1 -0.000001308 -0.000001847 -0.000000971 38 1 -0.000001235 -0.000000655 -0.000000240 39 1 0.000001340 0.000001923 0.000000983 40 1 0.000001305 0.000000703 0.000000184 41 1 0.000001452 0.000001839 0.000000922 42 1 0.000001356 0.000001140 0.000000502 43 1 0.000000142 -0.000000819 -0.000000548 44 1 -0.000001822 -0.000001016 -0.000000359 45 1 -0.000001705 -0.000000574 -0.000000046 46 1 0.000002707 -0.000000437 -0.000000766 47 1 0.000002717 -0.000001956 -0.000001733 48 1 0.000002599 -0.000000963 -0.000001087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003157 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000229 RMS 0.000000048 Search for a local minimum. Step number 46 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 46 DE= -3.50D-11 DEPred=-6.67D-12 R= 5.25D+00 Trust test= 5.25D+00 RLast= 6.22D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 ITU= -1 1 0 -1 0 0 Eigenvalues --- 0.00232 0.00302 0.00340 0.00491 0.00642 Eigenvalues --- 0.00875 0.00967 0.01512 0.01592 0.01654 Eigenvalues --- 0.01810 0.01901 0.02045 0.02064 0.02125 Eigenvalues --- 0.02138 0.02155 0.02170 0.02180 0.02192 Eigenvalues --- 0.02197 0.02204 0.02216 0.02225 0.02235 Eigenvalues --- 0.02239 0.02241 0.02282 0.02289 0.02419 Eigenvalues --- 0.02489 0.02586 0.02762 0.03262 0.04685 Eigenvalues --- 0.04757 0.04914 0.05250 0.05463 0.05552 Eigenvalues --- 0.05636 0.06044 0.06084 0.06723 0.07221 Eigenvalues --- 0.07249 0.08460 0.08492 0.09358 0.12662 Eigenvalues --- 0.15049 0.15683 0.15727 0.15908 0.15985 Eigenvalues --- 0.15998 0.16001 0.16004 0.16007 0.16017 Eigenvalues --- 0.16022 0.16092 0.16159 0.16937 0.18519 Eigenvalues --- 0.19183 0.20659 0.21214 0.22007 0.22137 Eigenvalues --- 0.22563 0.22957 0.23379 0.23676 0.23970 Eigenvalues --- 0.24319 0.24735 0.24963 0.24983 0.25030 Eigenvalues --- 0.25236 0.25385 0.25831 0.26076 0.26918 Eigenvalues --- 0.27851 0.29189 0.29632 0.30172 0.30555 Eigenvalues --- 0.31818 0.33544 0.34378 0.34461 0.34570 Eigenvalues --- 0.34604 0.34794 0.34892 0.34971 0.35298 Eigenvalues --- 0.35361 0.35390 0.35428 0.35431 0.35457 Eigenvalues --- 0.35654 0.35914 0.35985 0.36611 0.37228 Eigenvalues --- 0.40533 0.41404 0.42190 0.42303 0.42815 Eigenvalues --- 0.42920 0.43761 0.45373 0.46319 0.46470 Eigenvalues --- 0.46786 0.47011 0.47160 0.47313 0.47775 Eigenvalues --- 0.48189 0.48342 0.49555 0.51566 0.52255 Eigenvalues --- 0.52697 0.54193 0.54769 0.56170 0.59410 Eigenvalues --- 0.63898 0.67509 1.25818 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-4.06500690D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.31624191D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002342 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 -0.00000 0.00000 -0.00000 -0.00000 3.27922 R2 3.24077 -0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R4 2.54429 0.00000 0.00000 0.00000 0.00000 2.54429 R5 2.65515 -0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.84976 0.00000 0.00000 0.00000 0.00000 1.84976 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54119 -0.00000 0.00000 -0.00000 -0.00000 2.54119 R9 2.72580 0.00000 0.00000 0.00000 0.00000 2.72580 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49830 -0.00000 0.00000 -0.00000 -0.00000 2.49830 R13 2.46475 -0.00000 0.00000 0.00000 0.00000 2.46475 R14 2.60059 0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19841 0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06555 0.00000 0.00000 -0.00000 -0.00000 2.06555 R26 2.06433 0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70029 -0.00000 0.00000 -0.00000 -0.00000 2.70029 R33 2.65167 -0.00000 0.00000 -0.00000 -0.00000 2.65167 R34 2.65127 -0.00000 0.00000 0.00000 0.00000 2.65127 R35 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1.85047 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11243 0.00000 0.00000 0.00000 0.00000 2.11243 A5 2.25108 -0.00000 0.00000 -0.00000 -0.00000 2.25108 A6 1.78642 -0.00000 0.00000 -0.00000 -0.00000 1.78642 A7 1.78448 0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96125 0.00000 0.00000 -0.00000 -0.00000 1.96125 A9 2.01067 -0.00000 0.00000 0.00000 0.00000 2.01067 A10 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15103 -0.00000 0.00000 -0.00000 -0.00000 2.15103 A12 1.92756 -0.00000 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 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90267 -0.00000 0.00000 -0.00000 -0.00000 1.90267 A17 1.86640 -0.00000 0.00000 0.00000 0.00000 1.86640 A18 1.93475 -0.00000 0.00000 -0.00000 -0.00000 1.93475 A19 1.91788 -0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89779 0.00000 0.00000 0.00000 0.00000 1.89779 A21 1.91674 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.318397D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995438 7.984306 6.706316 2 9 0 -2.014304 10.796732 2.824209 3 9 0 2.463742 9.476364 0.054281 4 8 0 1.049216 8.394196 4.507368 5 7 0 1.083031 11.160038 5.095510 6 7 0 2.108694 10.875578 5.924542 7 7 0 2.700848 12.490059 4.453928 8 7 0 -0.529431 7.361494 6.476602 9 7 0 3.814982 4.264220 11.912591 10 6 0 3.051096 11.699999 5.501659 11 6 0 1.454056 12.115004 4.224475 12 6 0 -0.144470 10.404107 5.144608 13 6 0 -0.084089 9.167660 4.204842 14 6 0 -1.387652 8.322016 4.372603 15 6 0 -1.376621 7.099751 3.447387 16 6 0 -1.519682 7.874236 5.800089 17 6 0 -2.201412 7.296727 8.061962 18 6 0 -0.888167 7.035722 7.764634 19 6 0 3.016083 4.736445 11.211058 20 6 0 0.111763 6.450623 8.664182 21 6 0 -0.089849 6.417318 10.052426 22 6 0 0.857276 5.852860 10.892013 23 6 0 2.034526 5.316013 10.349378 24 6 0 2.251841 5.351011 8.964595 25 6 0 1.295138 5.914777 8.134199 26 6 0 0.062859 9.644520 2.768860 27 6 0 1.203652 9.323512 2.033390 28 6 0 1.350573 9.800496 0.738772 29 6 0 0.394181 10.599687 0.128429 30 6 0 -0.749343 10.926287 0.851620 31 6 0 -0.894016 10.448219 2.145030 32 1 0 4.024359 11.736146 5.972249 33 1 0 0.792771 12.501750 3.462266 34 1 0 0.850016 7.941963 5.352326 35 1 0 -2.242497 8.956739 4.125400 36 1 0 -2.739543 7.104424 8.979633 37 1 0 -0.985662 6.851896 10.484659 38 1 0 0.697501 5.832436 11.965098 39 1 0 3.163800 4.934605 8.549068 40 1 0 1.454544 5.937016 7.061512 41 1 0 1.972611 8.706134 2.481044 42 1 0 0.543391 10.955661 -0.885226 43 1 0 -1.529822 11.547837 0.425534 44 1 0 -0.974931 11.057086 4.874123 45 1 0 -0.276426 10.078950 6.177755 46 1 0 -0.498364 6.482900 3.651091 47 1 0 -2.273722 6.494753 3.601386 48 1 0 -1.346464 7.412744 2.400484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893170 0.000000 3 F 8.733753 5.428514 0.000000 4 O 4.621970 4.241504 4.796036 0.000000 5 N 5.414230 3.858016 5.491367 2.827886 0.000000 6 N 5.918005 5.159205 6.045149 3.047643 1.349147 7 N 7.604127 5.268397 5.338115 4.416655 2.190415 8 N 2.553793 5.229310 7.394455 2.726991 4.351596 9 N 9.344847 12.619547 13.023510 8.918716 10.074148 10 C 7.198482 5.800250 5.912991 3.990547 2.080815 11 C 6.558979 3.965868 5.037103 3.753443 1.344738 12 C 4.052454 3.005775 5.794386 2.422953 1.442429 13 C 4.016672 2.878498 4.879948 1.405044 2.474880 14 C 2.853987 2.985706 5.900310 2.441658 3.831611 15 C 3.744813 3.802980 5.648879 2.946834 5.025150 16 C 1.735287 4.200178 7.172781 2.922451 4.250534 17 C 1.714940 6.302309 9.520369 4.940259 5.874740 18 C 2.541740 6.310403 8.754517 4.026001 5.293376 19 C 8.184112 11.505265 12.134479 7.885884 9.077399 20 C 3.979965 7.583806 9.424294 4.683524 5.988103 21 C 4.700463 8.667752 10.762968 5.996097 6.959889 22 C 6.075074 9.888240 11.539798 6.874512 7.862350 23 C 6.759602 10.151821 11.112235 6.676460 7.915876 24 C 6.290311 9.249877 9.821260 5.529390 7.076774 25 C 4.973012 7.936113 8.907055 4.400216 6.065591 26 C 5.254812 2.375976 3.627872 2.357673 2.958183 27 C 6.423556 3.626433 2.351183 2.647272 3.572669 28 C 7.602496 4.082148 1.346378 4.033710 4.571773 29 C 7.848460 3.620339 2.355936 4.946551 5.045830 30 C 6.926590 2.346916 3.614131 4.796957 4.628481 31 C 5.593941 1.355652 4.073115 3.684536 3.622255 32 H 7.993292 6.874453 6.524146 4.708076 3.122816 33 H 6.729167 3.345725 4.853810 4.246175 2.133525 34 H 4.077083 4.769215 5.746979 0.978850 3.236704 35 H 2.858963 2.265115 6.244414 3.361210 4.105458 36 H 2.451050 7.214454 10.600103 6.001613 6.793121 37 H 4.426899 8.677692 11.295088 6.499802 7.202951 38 H 6.776661 10.749603 12.580357 7.893291 8.701908 39 H 7.115661 9.692848 9.658109 5.724995 7.417053 40 H 4.911202 7.321509 7.914971 3.567307 5.593134 41 H 6.561667 4.514848 2.592999 2.248545 3.694379 42 H 8.887281 4.508544 2.599758 5.991413 6.008509 43 H 7.368514 2.559789 4.514131 5.766997 5.365265 44 H 4.108692 2.313056 6.128135 3.364916 2.072394 45 H 3.472742 3.844698 6.735619 2.717703 2.046492 46 H 4.221848 4.646606 5.538225 2.604086 5.144198 47 H 3.518555 4.379306 6.626879 3.933269 5.938441 48 H 4.646072 3.475187 4.927562 3.337888 5.216112 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428686 6.389687 0.000000 9 N 9.081751 11.159632 7.616889 0.000000 10 C 1.321598 1.358164 5.709055 9.847557 0.000000 11 C 2.203397 1.322046 5.621579 11.239035 2.086615 12 C 2.430501 3.595007 3.343636 9.958970 3.466766 13 C 3.268432 4.342379 2.936233 9.932567 4.233658 14 C 4.599307 5.839095 2.466973 10.019207 5.691047 15 C 5.704436 6.833323 3.156325 10.327277 6.707234 16 C 4.710483 6.397722 1.304290 8.879951 5.968042 17 C 5.996144 8.001298 2.305012 7.760183 7.316611 18 C 5.206881 7.320629 1.376171 6.856120 6.511093 19 C 8.152273 10.289641 6.471215 1.163350 9.004974 20 C 5.574369 7.804127 2.454857 5.389467 6.796851 21 C 6.461354 8.718335 3.724408 4.831537 7.647335 22 C 7.174224 9.428685 4.867728 3.509043 8.249714 23 C 7.105872 9.309525 5.075062 2.592283 8.080165 24 C 6.307397 8.456580 4.238824 3.509302 7.276015 25 C 5.491266 7.665166 2.858264 4.832204 6.594123 26 C 3.957180 4.230311 4.394356 11.253172 4.541227 27 C 4.285917 4.257655 5.157056 11.402372 4.592345 28 C 5.350025 4.781148 6.511977 12.711330 5.402313 29 C 6.050669 5.253966 7.185976 13.809652 6.094381 30 C 5.822842 5.227411 6.663072 13.695301 6.055149 31 C 4.845990 4.735310 5.331352 12.482859 5.328960 32 H 2.100625 2.150666 6.334742 9.547837 1.081667 33 H 3.230928 2.150416 6.103825 12.181899 3.146738 34 H 3.243115 4.991781 1.871848 8.084176 4.357738 35 H 5.084459 6.085142 3.317764 10.924886 6.118962 36 H 6.860071 8.892971 3.349006 7.722098 8.169890 37 H 6.823468 9.041514 4.066000 5.637485 8.039267 38 H 7.994564 10.234990 5.828118 3.490093 9.041225 39 H 6.580010 8.606357 4.881071 3.490951 7.420913 40 H 5.109795 7.162064 2.511456 5.648263 6.180137 41 H 4.072185 4.329052 4.902321 10.586737 4.387536 42 H 6.987813 5.959493 8.262293 14.807525 6.901805 43 H 6.627958 5.917289 7.425744 14.614051 6.839225 44 H 3.262678 3.967535 4.052630 10.891571 4.125049 45 H 2.527356 4.201094 2.745522 9.134498 3.762620 46 H 5.591149 6.853135 2.959122 9.580182 6.575818 47 H 6.617722 7.836892 3.472846 10.541524 7.685005 48 H 6.028957 6.810029 4.157513 11.270932 6.880143 11 12 13 14 15 11 C 0.000000 12 C 2.515770 0.000000 13 C 3.324622 1.554222 0.000000 14 C 4.741730 2.544915 1.562861 0.000000 15 C 5.811141 3.913761 2.553552 1.532996 0.000000 16 C 5.413851 2.953152 2.505730 1.501884 2.481028 17 C 7.162719 4.732629 4.781299 3.914689 4.691842 18 C 6.619505 4.331702 4.226562 3.661955 4.345263 19 C 10.280827 8.883317 8.850638 8.888963 9.227982 20 C 7.321063 5.299349 5.225549 4.916096 5.463663 21 C 8.295317 6.323302 6.462094 6.129645 6.763730 22 C 9.166605 7.399325 7.522787 7.323874 7.871943 23 C 9.169386 7.597786 7.555067 7.514598 7.902855 24 C 8.298000 6.772621 6.532889 6.569564 6.831063 25 C 7.331713 5.582492 5.284257 5.209776 5.523466 26 C 3.187088 2.502825 1.520208 2.534757 3.001392 27 C 3.557525 3.558763 2.529382 3.631772 3.688130 28 C 4.185425 4.691577 3.804258 4.784194 4.697681 29 C 4.494120 5.048806 4.347020 5.135730 5.138168 30 C 4.200496 4.366725 3.844402 4.425719 4.666246 31 C 3.551859 3.092124 2.557076 3.118734 3.625091 32 H 3.131246 4.454038 5.157537 6.595833 7.552594 33 H 1.080664 2.847596 3.526536 4.801368 5.821347 34 H 4.364765 2.663513 1.921355 2.472135 3.048938 35 H 4.863020 2.745064 2.170144 1.093044 2.158205 36 H 8.081071 5.685924 5.840121 4.953268 5.697660 37 H 8.534778 6.468536 6.753643 6.299212 7.052480 38 H 9.998013 8.253979 8.482698 8.257835 8.857735 39 H 8.554733 7.242268 6.880395 7.045078 7.164526 40 H 6.798258 5.117253 4.578758 4.582197 4.735963 41 H 3.863786 3.802593 2.722958 3.875165 3.838181 42 H 5.318123 6.093952 5.431341 6.189489 6.109502 43 H 4.863863 5.049452 4.694523 5.099558 5.379640 44 H 2.727859 1.090508 2.193505 2.811133 4.225805 45 H 3.309892 1.091115 2.181703 2.753219 4.188193 46 H 5.988431 4.210902 2.772400 2.166508 1.092399 47 H 6.772871 4.711506 3.507575 2.172276 1.092945 48 H 5.768978 4.233587 2.815853 2.172032 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726414 6.610152 5.692774 0.000000 20 C 3.590448 2.535614 1.466761 4.226116 0.000000 21 C 4.716927 3.032163 2.500745 3.716796 1.403202 22 C 5.971899 4.410160 3.771767 2.451249 2.424116 23 C 6.314501 5.205638 4.263851 1.428932 2.797184 24 C 5.532192 4.942876 3.760028 2.451194 2.424733 25 C 4.148586 3.760435 2.481918 3.717146 1.402993 26 C 3.850544 6.217393 5.715596 10.202031 6.705087 27 C 4.868775 7.214291 6.515892 10.419006 7.308428 28 C 6.129093 8.515549 7.875194 11.751056 8.693011 29 C 6.577133 8.977059 8.523960 12.809240 9.494923 30 C 5.864791 8.201904 7.933822 12.641619 9.044844 31 C 4.514012 6.830174 6.574582 11.406406 7.713087 32 H 6.758726 7.926889 7.031326 8.800998 7.105749 33 H 5.676860 7.564033 7.156353 11.193161 8.008736 34 H 2.412581 4.131546 3.108341 7.020822 3.706415 35 H 2.121051 4.272452 4.332268 9.781109 5.694181 36 H 3.491443 1.081058 2.215521 6.611642 2.942262 37 H 4.824474 2.746887 2.727972 4.584403 2.163214 38 H 6.862374 5.077629 4.648240 2.673125 3.409001 39 H 6.175218 5.882380 4.631248 2.673439 3.409764 40 H 3.766965 4.026876 2.681385 4.593311 2.152999 41 H 4.889194 7.110242 6.236237 9.646782 6.839685 42 H 7.644925 10.048577 9.603924 13.824360 10.567538 43 H 6.510091 8.765728 8.639056 13.542077 9.826073 44 H 3.359270 5.080046 4.953175 9.799767 6.063411 45 H 2.559117 3.872541 3.486208 8.044695 4.415628 46 H 2.756283 4.797757 4.168788 8.517896 5.050186 47 H 2.702932 4.532673 4.420978 9.432963 5.596819 48 H 3.435156 5.726843 5.396878 10.189240 6.502770 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411227 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967966 8.999633 8.949172 7.849395 6.649539 27 C 8.626937 9.520536 9.268552 8.057362 6.989115 28 C 10.013235 10.904837 10.627423 9.395445 8.354295 29 C 10.780176 11.772916 11.622208 10.444009 9.319467 30 C 10.267451 11.363554 11.376840 10.291316 9.073649 31 C 8.911889 10.034643 10.110748 9.076587 7.823979 32 H 7.865398 8.297442 8.021022 7.270895 6.783142 33 H 9.012743 9.970608 10.030408 9.139890 8.091203 34 H 5.029794 5.920518 5.767947 4.661185 3.470798 35 H 6.797955 8.064100 8.383657 7.524504 6.151331 36 H 2.940048 4.261539 5.278858 5.290425 4.290532 37 H 1.085433 2.135516 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144950 1.084695 41 H 8.174243 8.951510 8.567813 7.305564 6.341042 42 H 11.858742 12.839020 12.658808 11.460797 10.359810 43 H 11.003308 12.152290 12.248382 11.207908 9.956670 44 H 7.008968 8.164308 8.484996 7.726792 6.498050 45 H 5.334364 6.431900 6.740067 6.042518 4.861875 46 H 6.414692 7.393623 7.255633 6.089182 4.861859 47 H 6.811109 7.960428 8.092331 7.110055 5.798235 48 H 7.818067 8.910430 8.888886 7.764413 6.488256 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507275 5.412190 6.187500 6.972801 7.047336 33 H 3.029413 3.508805 3.876253 3.858910 3.416968 34 H 3.192587 3.612350 4.998958 5.878807 5.632094 35 H 2.761867 4.048083 5.009125 5.062324 4.101983 36 H 7.271811 8.289960 9.586952 10.019027 9.199572 37 H 8.272345 9.073364 10.446749 11.099612 10.461928 38 H 9.975246 10.539574 11.924865 12.764223 12.310567 39 H 8.075267 8.096836 9.378988 10.520033 10.510168 40 H 5.840312 6.067398 7.410421 8.422144 8.265150 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383488 2.165420 1.084906 44 H 2.739431 3.977596 4.907965 4.960372 4.030947 45 H 3.453173 4.465095 5.683942 6.108618 5.413810 46 H 3.330036 3.685497 4.786086 5.491240 5.257728 47 H 4.009207 4.748960 5.679614 6.002467 5.433547 48 H 2.665092 3.207629 3.966946 4.283536 3.885938 31 32 33 34 35 31 C 0.000000 32 H 6.363707 0.000000 33 H 2.966032 4.162851 0.000000 34 H 4.428285 4.985637 4.936320 0.000000 35 H 2.822195 7.099961 4.713778 3.478326 0.000000 36 H 7.829351 8.731986 8.488210 5.171437 5.219358 37 H 9.082475 8.325747 9.186821 5.558669 6.815436 38 H 10.966864 9.046326 10.806802 6.942775 8.936762 39 H 9.374301 7.324037 9.421200 4.961548 8.060673 40 H 7.073789 6.435865 7.515867 2.703070 5.604248 41 H 3.371248 5.057584 4.094084 3.176229 4.531429 42 H 3.392062 7.729893 4.620959 6.934222 6.071510 43 H 2.137773 7.851779 3.940321 6.552803 4.572822 44 H 2.797359 5.163323 2.684244 3.641853 2.564911 45 H 4.096419 4.613598 3.793023 2.552825 3.055643 46 H 4.260107 7.310225 6.158672 2.615567 3.063796 47 H 4.433335 8.529889 6.745869 3.862376 2.517327 48 H 3.079623 7.764989 5.621538 3.717253 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324859 0.000000 38 H 4.726967 2.462526 0.000000 39 H 6.304201 4.963924 4.307898 0.000000 40 H 4.757351 4.302271 4.962781 2.477742 0.000000 41 H 8.185446 8.731977 9.991562 7.243223 5.377462 42 H 11.087160 12.184136 13.834811 11.494588 9.442862 43 H 9.714934 11.114583 13.068600 11.478533 9.188251 44 H 5.965953 7.011551 8.965261 8.253428 6.074713 45 H 4.771297 5.428289 7.243946 6.627410 4.575249 46 H 5.813995 6.860850 8.424720 6.308632 3.967721 47 H 5.432700 7.011853 8.900477 7.515335 5.116982 48 H 6.732082 8.111635 9.907422 8.018026 5.634590 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465625 5.956987 4.509843 0.000000 45 H 4.539654 7.164245 6.067674 1.773165 0.000000 46 H 3.523846 6.455153 6.092758 4.758791 4.400552 47 H 4.916982 6.925713 6.014406 4.911374 4.844928 48 H 3.563089 5.188419 4.586179 4.420198 4.745673 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327058 0.0737500 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8660954476 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8116889701 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= 0.000019 0.000006 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 51. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2352 1272. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2021. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 3027 2457. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000291 -0.000002992 -0.000001838 2 9 -0.000000444 -0.000001602 -0.000000911 3 9 0.000002174 0.000002605 0.000001258 4 8 0.000000686 0.000000695 0.000000425 5 7 -0.000002037 0.000000658 0.000000852 6 7 -0.000002315 0.000001554 0.000001318 7 7 -0.000002664 0.000002148 0.000001824 8 7 0.000000356 -0.000000836 -0.000000690 9 7 0.000000116 0.000001976 0.000001218 10 6 -0.000002728 0.000002272 0.000001964 11 6 -0.000002512 0.000001078 0.000001235 12 6 -0.000001357 -0.000000349 -0.000000040 13 6 -0.000000006 -0.000000146 -0.000000165 14 6 0.000000813 -0.000001231 -0.000000998 15 6 0.000002263 -0.000001145 -0.000001144 16 6 0.000000514 -0.000001735 -0.000001039 17 6 -0.000000340 -0.000002558 -0.000001576 18 6 0.000000060 -0.000001403 -0.000000868 19 6 0.000000169 0.000001374 0.000000947 20 6 0.000000013 -0.000000659 -0.000000504 21 6 -0.000000707 -0.000001074 -0.000000554 22 6 -0.000000752 -0.000000353 -0.000000114 23 6 0.000000122 0.000000675 0.000000414 24 6 0.000000790 0.000001117 0.000000512 25 6 0.000000742 0.000000452 0.000000120 26 6 0.000000490 0.000000156 -0.000000006 27 6 0.000001171 0.000001246 0.000000621 28 6 0.000001383 0.000001611 0.000000780 29 6 0.000001162 0.000000857 0.000000308 30 6 0.000000437 -0.000000225 -0.000000175 31 6 0.000000121 -0.000000543 -0.000000356 32 1 -0.000002989 0.000003061 0.000002484 33 1 -0.000002295 0.000000734 0.000000829 34 1 0.000000574 0.000000451 0.000000191 35 1 0.000000352 -0.000001971 -0.000001327 36 1 -0.000000725 -0.000003134 -0.000001881 37 1 -0.000001294 -0.000001913 -0.000000955 38 1 -0.000001242 -0.000000694 -0.000000200 39 1 0.000001391 0.000001942 0.000000977 40 1 0.000001347 0.000000709 0.000000230 41 1 0.000001450 0.000001849 0.000000901 42 1 0.000001361 0.000001143 0.000000480 43 1 0.000000151 -0.000000815 -0.000000549 44 1 -0.000001855 -0.000001014 -0.000000321 45 1 -0.000001700 -0.000000646 -0.000000125 46 1 0.000002718 -0.000000430 -0.000000755 47 1 0.000002730 -0.000001932 -0.000001716 48 1 0.000002597 -0.000000967 -0.000001079 ------------------------------------------------------------------- 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 0.000000124 RMS 0.000000034 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= 2.77D-11 DEPred=-1.32D-11 R=-2.10D+00 Trust test=-2.10D+00 RLast= 7.37D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 ITU= 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00227 0.00283 0.00319 0.00442 0.00723 Eigenvalues --- 0.00867 0.00958 0.01495 0.01592 0.01655 Eigenvalues --- 0.01811 0.01901 0.02045 0.02064 0.02125 Eigenvalues --- 0.02138 0.02155 0.02170 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02216 0.02226 0.02235 Eigenvalues --- 0.02238 0.02242 0.02282 0.02289 0.02428 Eigenvalues --- 0.02486 0.02565 0.02762 0.03263 0.04680 Eigenvalues --- 0.04759 0.04898 0.05254 0.05475 0.05559 Eigenvalues --- 0.05635 0.06054 0.06075 0.06742 0.07218 Eigenvalues --- 0.07321 0.08458 0.08501 0.09355 0.12700 Eigenvalues --- 0.15245 0.15696 0.15750 0.15917 0.15985 Eigenvalues --- 0.15998 0.16001 0.16004 0.16008 0.16017 Eigenvalues --- 0.16024 0.16091 0.16173 0.17005 0.18550 Eigenvalues --- 0.19303 0.20615 0.21225 0.22013 0.22134 Eigenvalues --- 0.22556 0.22957 0.23385 0.23672 0.23979 Eigenvalues --- 0.24328 0.24738 0.24956 0.24985 0.25038 Eigenvalues --- 0.25246 0.25379 0.25829 0.26054 0.26932 Eigenvalues --- 0.27796 0.29187 0.29649 0.30173 0.30584 Eigenvalues --- 0.31874 0.33540 0.34388 0.34459 0.34591 Eigenvalues --- 0.34605 0.34796 0.34899 0.34972 0.35298 Eigenvalues --- 0.35362 0.35390 0.35423 0.35430 0.35459 Eigenvalues --- 0.35654 0.35914 0.35990 0.36610 0.37250 Eigenvalues --- 0.40757 0.41412 0.42280 0.42315 0.42723 Eigenvalues --- 0.42961 0.43796 0.45374 0.46265 0.46502 Eigenvalues --- 0.46806 0.47005 0.47160 0.47355 0.47782 Eigenvalues --- 0.48206 0.48416 0.49545 0.51767 0.52343 Eigenvalues --- 0.52667 0.54193 0.54759 0.56190 0.59420 Eigenvalues --- 0.64064 0.67589 1.25831 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-2.47486358D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.27068440D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002306 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 0.00000 0.00000 0.00000 0.00000 3.27922 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56181 -0.00000 0.00000 0.00000 0.00000 2.56181 R4 2.54429 0.00000 0.00000 -0.00000 -0.00000 2.54428 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.84976 -0.00000 0.00000 -0.00000 -0.00000 1.84976 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54119 -0.00000 0.00000 0.00000 0.00000 2.54119 R9 2.72580 -0.00000 0.00000 -0.00000 -0.00000 2.72580 R10 2.49746 -0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49830 0.00000 0.00000 0.00000 0.00000 2.49830 R13 2.46475 -0.00000 0.00000 -0.00000 -0.00000 2.46475 R14 2.60059 -0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19841 -0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06076 0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 -0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 -0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70029 0.00000 0.00000 -0.00000 -0.00000 2.70029 R33 2.65167 0.00000 0.00000 0.00000 0.00000 2.65167 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65140 0.00000 0.00000 0.00000 0.00000 2.65140 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64971 0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 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 1.56443 -0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85047 0.00000 0.00000 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0.00000 2.09348 A59 2.09722 -0.00000 0.00000 -0.00000 -0.00000 2.09722 A60 2.08824 0.00000 0.00000 0.00000 0.00000 2.08824 A61 2.09302 -0.00000 0.00000 0.00000 0.00000 2.09302 A62 2.10192 -0.00000 0.00000 -0.00000 -0.00000 2.10192 A63 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A64 2.08253 0.00000 0.00000 0.00000 0.00000 2.08254 A65 2.09345 -0.00000 0.00000 -0.00000 -0.00000 2.09345 A66 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A67 2.13671 -0.00000 0.00000 -0.00000 -0.00000 2.13671 A68 2.04572 0.00000 0.00000 0.00000 0.00000 2.04572 A69 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A70 2.08747 0.00000 0.00000 0.00000 0.00000 2.08747 A71 2.10189 0.00000 0.00000 -0.00000 -0.00000 2.10189 A72 2.07048 -0.00000 0.00000 -0.00000 -0.00000 2.07048 A73 2.07697 -0.00000 0.00000 0.00000 0.00000 2.07697 A74 2.13573 0.00000 0.00000 -0.00000 -0.00000 2.13573 A75 2.06327 -0.00000 0.00000 0.00000 0.00000 2.06327 A76 2.10042 0.00000 0.00000 -0.00000 -0.00000 2.10042 A77 2.11950 0.00000 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-0.00000 -0.00000 0.03241 D103 0.00100 -0.00000 0.00000 0.00000 0.00000 0.00100 D104 3.13693 0.00000 0.00000 0.00000 0.00000 3.13693 D105 -0.02773 0.00000 0.00000 0.00000 0.00000 -0.02773 D106 3.10241 0.00000 0.00000 0.00000 0.00000 3.10241 D107 -3.13141 0.00000 0.00000 -0.00000 -0.00000 -3.13141 D108 -0.00128 0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.13922 0.00000 0.00000 0.00000 0.00000 3.13922 D110 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D111 0.00334 -0.00000 0.00000 0.00000 0.00000 0.00334 D112 -3.13584 -0.00000 0.00000 0.00000 0.00000 -3.13584 D113 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D114 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D115 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 D116 3.14016 -0.00000 0.00000 -0.00000 -0.00000 3.14016 D117 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D120 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D121 3.13079 -0.00000 0.00000 0.00000 0.00000 3.13079 D122 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.000178D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995442 7.984300 6.706313 2 9 0 -2.014303 10.796742 2.824213 3 9 0 2.463724 9.476347 0.054267 4 8 0 1.049214 8.394199 4.507366 5 7 0 1.083040 11.160033 5.095514 6 7 0 2.108689 10.875574 5.924563 7 7 0 2.700878 12.490030 4.453935 8 7 0 -0.529430 7.361501 6.476603 9 7 0 3.814989 4.264237 11.912594 10 6 0 3.051104 11.699980 5.501681 11 6 0 1.454085 12.114985 4.224472 12 6 0 -0.144468 10.404112 5.144605 13 6 0 -0.084091 9.167664 4.204840 14 6 0 -1.387654 8.322022 4.372604 15 6 0 -1.376628 7.099757 3.447387 16 6 0 -1.519682 7.874241 5.800090 17 6 0 -2.201415 7.296719 8.061958 18 6 0 -0.888168 7.035722 7.764633 19 6 0 3.016089 4.736459 11.211060 20 6 0 0.111763 6.450626 8.664182 21 6 0 -0.089865 6.417288 10.052422 22 6 0 0.857261 5.852835 10.892010 23 6 0 2.034530 5.316024 10.349379 24 6 0 2.251862 5.351054 8.964600 25 6 0 1.295157 5.914815 8.134204 26 6 0 0.062854 9.644522 2.768857 27 6 0 1.203642 9.323506 2.033382 28 6 0 1.350560 9.800487 0.738762 29 6 0 0.394169 10.599681 0.128423 30 6 0 -0.749350 10.926288 0.851618 31 6 0 -0.894019 10.448224 2.145029 32 1 0 4.024362 11.736123 5.972282 33 1 0 0.792813 12.501728 3.462250 34 1 0 0.850015 7.941969 5.352324 35 1 0 -2.242499 8.956747 4.125403 36 1 0 -2.739548 7.104411 8.979627 37 1 0 -0.985693 6.851836 10.484654 38 1 0 0.697473 5.832385 11.965092 39 1 0 3.163835 4.934677 8.549076 40 1 0 1.454576 5.937078 7.061519 41 1 0 1.972600 8.706125 2.481034 42 1 0 0.543376 10.955652 -0.885234 43 1 0 -1.529828 11.547841 0.425534 44 1 0 -0.974923 11.057096 4.874119 45 1 0 -0.276429 10.078954 6.177751 46 1 0 -0.498371 6.482906 3.651087 47 1 0 -2.273730 6.494761 3.601390 48 1 0 -1.346476 7.412751 2.400484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893176 0.000000 3 F 8.733752 5.428514 0.000000 4 O 4.621972 4.241504 4.796037 0.000000 5 N 5.414238 3.858020 5.491380 2.827879 0.000000 6 N 5.918002 5.159211 6.045185 3.047648 1.349147 7 N 7.604135 5.268411 5.338127 4.416637 2.190415 8 N 2.553793 5.229310 7.394454 2.726991 4.351587 9 N 9.344848 12.619546 13.023515 8.918717 10.074131 10 C 7.198482 5.800261 5.913026 3.990541 2.080815 11 C 6.558992 3.965880 5.037101 3.753424 1.344738 12 C 4.052465 3.005771 5.794390 2.422953 1.442429 13 C 4.016676 2.878497 4.879949 1.405044 2.474879 14 C 2.853986 2.985707 5.900306 2.441658 3.831610 15 C 3.744806 3.802982 5.648871 2.946837 5.025150 16 C 1.735287 4.200180 7.172778 2.922451 4.250532 17 C 1.714940 6.302313 9.520369 4.940261 5.874745 18 C 2.541740 6.310405 8.754518 4.026003 5.293373 19 C 8.184113 11.505263 12.134483 7.885885 9.077383 20 C 3.979966 7.583807 9.424295 4.683526 5.988095 21 C 4.700463 8.667762 10.762981 5.996110 6.959905 22 C 6.075074 9.888248 11.539811 6.874523 7.862359 23 C 6.759604 10.151820 11.112238 6.676461 7.915862 24 C 6.290313 9.249867 9.821251 5.529379 7.076738 25 C 4.973014 7.936104 8.907044 4.400203 6.065553 26 C 5.254815 2.375976 3.627872 2.357673 2.958190 27 C 6.423556 3.626432 2.351183 2.647273 3.572678 28 C 7.602496 4.082148 1.346378 4.033711 4.571785 29 C 7.848460 3.620339 2.355936 4.946552 5.045843 30 C 6.926592 2.346917 3.614131 4.796957 4.628493 31 C 5.593944 1.355652 4.073115 3.684536 3.622264 32 H 7.993287 6.874464 6.524192 4.708072 3.122816 33 H 6.729189 3.345739 4.853784 4.246152 2.133525 34 H 4.077084 4.769213 5.746980 0.978850 3.236694 35 H 2.858964 2.265117 6.244411 3.361210 4.105459 36 H 2.451049 7.214459 10.600103 6.001616 6.793127 37 H 4.426897 8.677711 11.295110 6.499823 7.202988 38 H 6.776659 10.749616 12.580376 7.893308 8.701931 39 H 7.115663 9.692831 9.658090 5.724975 7.416998 40 H 4.911206 7.321491 7.914947 3.567277 5.593074 41 H 6.561666 4.514848 2.592999 2.248546 3.694386 42 H 8.887280 4.508544 2.599758 5.991414 6.008523 43 H 7.368517 2.559790 4.514131 5.766998 5.365276 44 H 4.108712 2.313052 6.128135 3.364916 2.072396 45 H 3.472749 3.844690 6.735624 2.717704 2.046491 46 H 4.221842 4.646607 5.538214 2.604088 5.144196 47 H 3.518543 4.379309 6.626870 3.933270 5.938440 48 H 4.646065 3.475189 4.927554 3.337892 5.216115 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428671 6.389670 0.000000 9 N 9.081726 11.159593 7.616890 0.000000 10 C 1.321598 1.358164 5.709037 9.847518 0.000000 11 C 2.203397 1.322046 5.621568 11.239009 2.086615 12 C 2.430500 3.595007 3.343635 9.958968 3.466765 13 C 3.268438 4.342374 2.936232 9.932567 4.233659 14 C 4.599307 5.839093 2.466974 10.019210 5.691045 15 C 5.704440 6.833318 3.156328 10.327284 6.707234 16 C 4.710475 6.397716 1.304290 8.879952 5.968033 17 C 5.996137 8.001299 2.305012 7.760184 7.316604 18 C 5.206868 7.320618 1.376171 6.856121 6.511077 19 C 8.152248 10.289605 6.471216 1.163350 9.004935 20 C 5.574351 7.804108 2.454857 5.389467 6.796827 21 C 6.461360 8.718343 3.724411 4.831537 7.647338 22 C 7.174225 9.428685 4.867731 3.509043 8.249709 23 C 7.105849 9.309492 5.075063 2.592283 8.080130 24 C 6.307349 8.456518 4.238822 3.509303 7.275951 25 C 5.491218 7.665108 2.858261 4.832204 6.594063 26 C 3.957197 4.230316 4.394356 11.253173 4.541241 27 C 4.285944 4.257660 5.157055 11.402375 4.592368 28 C 5.350057 4.781162 6.511977 12.711333 5.402344 29 C 6.050698 5.253987 7.185975 13.809654 6.094413 30 C 5.822863 5.227433 6.663072 13.695302 6.055175 31 C 4.846005 4.735325 5.331352 12.482859 5.328978 32 H 2.100625 2.150666 6.334720 9.547786 1.081667 33 H 3.230928 2.150416 6.103817 12.181877 3.146738 34 H 3.243109 4.991759 1.871848 8.084177 4.357723 35 H 5.084458 6.085146 3.317763 10.924887 6.118963 36 H 6.860065 8.892976 3.349007 7.722101 8.169885 37 H 6.823495 9.041549 4.066006 5.637484 8.039294 38 H 7.994578 10.235007 5.828121 3.490093 9.041236 39 H 6.579943 8.606270 4.881068 3.490952 7.420826 40 H 5.109724 7.161979 2.511451 5.648263 6.180052 41 H 4.072214 4.329049 4.902320 10.586741 4.387556 42 H 6.987843 5.959518 8.262293 14.807528 6.901840 43 H 6.627976 5.917314 7.425744 14.614051 6.839251 44 H 3.262675 3.967539 4.052634 10.891571 4.125049 45 H 2.527350 4.201094 2.745519 9.134498 3.762616 46 H 5.591153 6.853123 2.959128 9.580191 6.575815 47 H 6.617723 7.836888 3.472848 10.541530 7.685003 48 H 6.028967 6.810029 4.157516 11.270941 6.880150 11 12 13 14 15 11 C 0.000000 12 C 2.515771 0.000000 13 C 3.324615 1.554222 0.000000 14 C 4.741728 2.544915 1.562860 0.000000 15 C 5.811136 3.913761 2.553552 1.532997 0.000000 16 C 5.413850 2.953154 2.505731 1.501884 2.481028 17 C 7.162727 4.732639 4.781303 3.914689 4.691837 18 C 6.619501 4.331707 4.226564 3.661955 4.345263 19 C 10.280803 8.883315 8.850639 8.888965 9.227989 20 C 7.321053 5.299351 5.225551 4.916097 5.463665 21 C 8.295332 6.323323 6.462107 6.129650 6.763728 22 C 9.166612 7.399341 7.522797 7.323878 7.871943 23 C 9.169366 7.597786 7.555068 7.514600 7.902861 24 C 8.297953 6.772603 6.532879 6.569563 6.831072 25 C 7.331668 5.582473 5.284245 5.209774 5.523475 26 C 3.187087 2.502826 1.520208 2.534755 3.001389 27 C 3.557520 3.558767 2.529382 3.631769 3.688125 28 C 4.185426 4.691580 3.804259 4.784191 4.697675 29 C 4.494128 5.048808 4.347020 5.135728 5.138162 30 C 4.200508 4.366725 3.844402 4.425717 4.666243 31 C 3.551868 3.092123 2.557076 3.118734 3.625089 32 H 3.131246 4.454038 5.157540 6.595830 7.552595 33 H 1.080664 2.847597 3.526526 4.801367 5.821339 34 H 4.364746 2.663511 1.921354 2.472135 3.048942 35 H 4.863025 2.745063 2.170143 1.093044 2.158205 36 H 8.081083 5.685935 5.840125 4.953267 5.697654 37 H 8.534818 6.468573 6.753666 6.299220 7.052476 38 H 9.998036 8.254005 8.482715 8.257840 8.857733 39 H 8.554663 7.242238 6.880377 7.045074 7.164539 40 H 6.798189 5.117215 4.578733 4.582193 4.735979 41 H 3.863775 3.802598 2.722959 3.875162 3.838175 42 H 5.318132 6.093954 5.431341 6.189486 6.109496 43 H 4.863878 5.049452 4.694523 5.099557 5.379638 44 H 2.727865 1.090508 2.193506 2.811138 4.225809 45 H 3.309894 1.091115 2.181702 2.753214 4.188191 46 H 5.988419 4.210902 2.772399 2.166508 1.092399 47 H 6.772868 4.711506 3.507575 2.172276 1.092945 48 H 5.768975 4.233587 2.815855 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726415 6.610153 5.692775 0.000000 20 C 3.590448 2.535615 1.466761 4.226117 0.000000 21 C 4.716929 3.032160 2.500745 3.716796 1.403202 22 C 5.971900 4.410159 3.771767 2.451249 2.424116 23 C 6.314502 5.205639 4.263852 1.428932 2.797185 24 C 5.532192 4.942879 3.760028 2.451194 2.424734 25 C 4.148584 3.760438 2.481919 3.717147 1.402993 26 C 3.850544 6.217396 5.715598 10.202032 6.705089 27 C 4.868773 7.214292 6.515893 10.419009 7.308430 28 C 6.129091 8.515550 7.875195 11.751059 8.693013 29 C 6.577131 8.977060 8.523961 12.809243 9.494925 30 C 5.864791 8.201906 7.933823 12.641620 9.044845 31 C 4.514013 6.830177 6.574584 11.406407 7.713089 32 H 6.758714 7.926876 7.031305 8.800949 7.105719 33 H 5.676863 7.564049 7.156355 11.193142 8.008731 34 H 2.412580 4.131548 3.108343 7.020823 3.706416 35 H 2.121051 4.272452 4.332268 9.781110 5.694181 36 H 3.491442 1.081058 2.215522 6.611645 2.942264 37 H 4.824479 2.746881 2.727973 4.584402 2.163215 38 H 6.862376 5.077626 4.648240 2.673125 3.409001 39 H 6.175216 5.882383 4.631249 2.673440 3.409764 40 H 3.766963 4.026881 2.681387 4.593311 2.152999 41 H 4.889192 7.110243 6.236238 9.646786 6.839686 42 H 7.644923 10.048578 9.603925 13.824363 10.567539 43 H 6.510091 8.765731 8.639058 13.542077 9.826074 44 H 3.359279 5.080063 4.953186 9.799768 6.063418 45 H 2.559115 3.872550 3.486213 8.044696 4.415631 46 H 2.756284 4.797753 4.168790 8.517905 5.050190 47 H 2.702930 4.532663 4.420975 9.432968 5.596819 48 H 3.435155 5.726838 5.396879 10.189248 6.502773 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967979 8.999643 8.949174 7.849386 6.649528 27 C 8.626950 9.520548 9.268554 8.057352 6.989104 28 C 10.013248 10.904850 10.627426 9.395436 8.354285 29 C 10.780189 11.772927 11.622210 10.444001 9.319457 30 C 10.267463 11.363564 11.376841 10.291307 9.073639 31 C 8.911901 10.034653 10.110749 9.076578 7.823969 32 H 7.865393 8.297429 8.020978 7.270821 6.783074 33 H 9.012764 9.970621 10.030392 9.139849 8.091163 34 H 5.029806 5.920528 5.767948 4.661175 3.470786 35 H 6.797959 8.064102 8.383658 7.524502 6.151328 36 H 2.940043 4.261536 5.278861 5.290431 4.290539 37 H 1.085433 2.135515 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144949 1.084694 41 H 8.174256 8.951523 8.567816 7.305554 6.341031 42 H 11.858755 12.839032 12.658810 11.460789 10.359800 43 H 11.003320 12.152300 12.248383 11.207899 9.956661 44 H 7.008993 8.164328 8.484998 7.726778 6.498036 45 H 5.334387 6.431919 6.740068 6.042502 4.861856 46 H 6.414692 7.393625 7.255641 6.089195 4.861872 47 H 6.811100 7.960422 8.092335 7.110068 5.798249 48 H 7.818068 8.910433 8.888892 7.764422 6.488265 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507293 5.412220 6.187539 6.972840 7.047366 33 H 3.029400 3.508781 3.876232 3.858899 3.416969 34 H 3.192587 3.612350 4.998959 5.878807 5.632094 35 H 2.761867 4.048081 5.009123 5.062322 4.101982 36 H 7.271815 8.289961 9.586953 10.019028 9.199574 37 H 8.272367 9.073386 10.446771 11.099634 10.461950 38 H 9.975263 10.539592 11.924884 12.764241 12.310583 39 H 8.075249 8.096817 9.378970 10.520015 10.510151 40 H 5.840289 6.067374 7.410399 8.422123 8.265130 41 H 2.147221 1.082981 2.149436 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383489 2.165421 1.084906 44 H 2.739430 3.977596 4.907965 4.960370 4.030944 45 H 3.453173 4.465099 5.683946 6.108620 5.413808 46 H 3.330033 3.685489 4.786077 5.491232 5.257724 47 H 4.009206 4.748954 5.679608 6.002462 5.433545 48 H 2.665091 3.207624 3.966939 4.283530 3.885934 31 32 33 34 35 31 C 0.000000 32 H 6.363727 0.000000 33 H 2.966033 4.162851 0.000000 34 H 4.428285 4.985623 4.936300 0.000000 35 H 2.822195 7.099961 4.713786 3.478326 0.000000 36 H 7.829354 8.731974 8.488230 5.171440 5.219358 37 H 9.082496 8.325768 9.186867 5.558688 6.815444 38 H 10.966880 9.046330 10.806830 6.942789 8.936767 39 H 9.374284 7.323937 9.421137 4.961531 8.060668 40 H 7.073769 6.435773 7.515804 2.703041 5.604243 41 H 3.371248 5.057611 4.094055 3.176231 4.531426 42 H 3.392061 7.729937 4.620950 6.934223 6.071508 43 H 2.137773 7.851808 3.940330 6.552803 4.572822 44 H 2.797356 5.163322 2.684255 3.641853 2.564915 45 H 4.096416 4.613592 3.793028 2.552824 3.055636 46 H 4.260105 7.310223 6.158655 2.615572 3.063796 47 H 4.433335 8.529887 6.745865 3.862378 2.517328 48 H 3.079621 7.764998 5.621529 3.717258 2.482363 36 37 38 39 40 36 H 0.000000 37 H 2.324846 0.000000 38 H 4.726962 2.462525 0.000000 39 H 6.304209 4.963924 4.307898 0.000000 40 H 4.757361 4.302272 4.962781 2.477741 0.000000 41 H 8.185447 8.731999 9.991581 7.243203 5.377436 42 H 11.087161 12.184158 13.834829 11.494570 9.442841 43 H 9.714937 11.114604 13.068615 11.478516 9.188233 44 H 5.965972 7.011592 8.965290 8.253402 6.074683 45 H 4.771307 5.428329 7.243974 6.627382 4.575212 46 H 5.813990 6.860847 8.424720 6.308650 3.967742 47 H 5.432688 7.011837 8.900467 7.515356 5.117008 48 H 6.732076 8.111633 9.907423 8.018038 5.634603 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465626 5.956985 4.509840 0.000000 45 H 4.539660 7.164247 6.067671 1.773165 0.000000 46 H 3.523837 6.455146 6.092755 4.758794 4.400551 47 H 4.916976 6.925708 6.014405 4.911379 4.844924 48 H 3.563085 5.188413 4.586176 4.420200 4.745670 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327057 0.0737501 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8660071569 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8116007043 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= -0.000019 -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 3.44D-15 for 2551. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 254. Iteration 1 A^-1*A deviation from orthogonality is 2.86D-15 for 2836 2429. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000135 -0.000003061 -0.000001884 2 9 -0.000000491 -0.000001606 -0.000000970 3 9 0.000002160 0.000002630 0.000001264 4 8 0.000000647 0.000000793 0.000000169 5 7 -0.000002251 0.000001014 0.000000706 6 7 -0.000001913 0.000001217 0.000001389 7 7 -0.000003056 0.000002141 0.000001969 8 7 0.000000381 -0.000000881 -0.000000672 9 7 0.000000040 0.000002021 0.000001157 10 6 -0.000002700 0.000002338 0.000001946 11 6 -0.000002199 0.000001098 0.000001037 12 6 -0.000001555 -0.000000551 0.000000006 13 6 0.000000238 -0.000000089 -0.000000156 14 6 0.000000735 -0.000001362 -0.000000878 15 6 0.000002319 -0.000001050 -0.000001047 16 6 0.000000275 -0.000001616 -0.000001199 17 6 -0.000000437 -0.000002483 -0.000001639 18 6 0.000000019 -0.000001438 -0.000000736 19 6 0.000000368 0.000001255 0.000001083 20 6 0.000000045 -0.000000682 -0.000000348 21 6 -0.000000712 -0.000001011 -0.000000678 22 6 -0.000000616 -0.000000389 -0.000000139 23 6 -0.000000131 0.000000798 0.000000416 24 6 0.000000782 0.000001094 0.000000447 25 6 0.000000744 0.000000386 0.000000133 26 6 0.000000495 0.000000189 0.000000099 27 6 0.000001291 0.000001248 0.000000506 28 6 0.000001324 0.000001595 0.000000869 29 6 0.000001161 0.000000863 0.000000320 30 6 0.000000540 -0.000000241 -0.000000270 31 6 0.000000029 -0.000000482 -0.000000337 32 1 -0.000003017 0.000003063 0.000002474 33 1 -0.000002283 0.000000670 0.000000906 34 1 0.000000573 0.000000364 0.000000327 35 1 0.000000333 -0.000001969 -0.000001333 36 1 -0.000000632 -0.000003156 -0.000001865 37 1 -0.000001286 -0.000001856 -0.000000967 38 1 -0.000001208 -0.000000671 -0.000000196 39 1 0.000001385 0.000001896 0.000001001 40 1 0.000001316 0.000000698 0.000000190 41 1 0.000001450 0.000001838 0.000000926 42 1 0.000001352 0.000001138 0.000000512 43 1 0.000000141 -0.000000821 -0.000000544 44 1 -0.000001839 -0.000000996 -0.000000386 45 1 -0.000001706 -0.000000576 -0.000000016 46 1 0.000002708 -0.000000439 -0.000000767 47 1 0.000002716 -0.000001958 -0.000001734 48 1 0.000002600 -0.000000962 -0.000001093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003156 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000313 RMS 0.000000055 Search for a local minimum. Step number 48 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 48 DE= -1.50D-11 DEPred=-1.00D-11 R= 1.50D+00 Trust test= 1.50D+00 RLast= 7.33D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 1 ITU= -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00231 0.00302 0.00344 0.00500 0.00632 Eigenvalues --- 0.00876 0.00970 0.01519 0.01597 0.01654 Eigenvalues --- 0.01811 0.01901 0.02044 0.02064 0.02125 Eigenvalues --- 0.02138 0.02154 0.02170 0.02180 0.02192 Eigenvalues --- 0.02197 0.02204 0.02216 0.02225 0.02235 Eigenvalues --- 0.02239 0.02241 0.02285 0.02290 0.02420 Eigenvalues --- 0.02490 0.02586 0.02790 0.03262 0.04685 Eigenvalues --- 0.04759 0.04918 0.05250 0.05462 0.05553 Eigenvalues --- 0.05636 0.06046 0.06098 0.06720 0.07224 Eigenvalues --- 0.07247 0.08454 0.08494 0.09357 0.12665 Eigenvalues --- 0.15056 0.15655 0.15731 0.15908 0.15985 Eigenvalues --- 0.15998 0.16001 0.16004 0.16007 0.16017 Eigenvalues --- 0.16023 0.16093 0.16158 0.16940 0.18523 Eigenvalues --- 0.19195 0.20664 0.21210 0.22007 0.22137 Eigenvalues --- 0.22570 0.22958 0.23377 0.23677 0.23969 Eigenvalues --- 0.24326 0.24738 0.24961 0.24981 0.25031 Eigenvalues --- 0.25241 0.25390 0.25831 0.26082 0.26914 Eigenvalues --- 0.27836 0.29226 0.29645 0.30170 0.30558 Eigenvalues --- 0.31838 0.33554 0.34382 0.34462 0.34577 Eigenvalues --- 0.34607 0.34798 0.34893 0.34970 0.35297 Eigenvalues --- 0.35361 0.35389 0.35418 0.35432 0.35458 Eigenvalues --- 0.35654 0.35915 0.35984 0.36622 0.37223 Eigenvalues --- 0.40895 0.41403 0.42151 0.42307 0.42741 Eigenvalues --- 0.42966 0.43772 0.45374 0.46168 0.46463 Eigenvalues --- 0.46788 0.46955 0.47159 0.47314 0.47774 Eigenvalues --- 0.48199 0.48328 0.49532 0.51506 0.52223 Eigenvalues --- 0.52813 0.54215 0.54789 0.56167 0.59383 Eigenvalues --- 0.63854 0.67503 1.25853 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-5.25197329D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.31313012D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002486 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 -0.00000 0.00000 -0.00000 -0.00000 3.27922 R2 3.24077 -0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R4 2.54428 0.00000 0.00000 0.00000 0.00000 2.54429 R5 2.65515 0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.84976 0.00000 0.00000 0.00000 0.00000 1.84976 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54119 -0.00000 0.00000 -0.00000 -0.00000 2.54119 R9 2.72580 0.00000 0.00000 0.00000 0.00000 2.72580 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49830 -0.00000 0.00000 -0.00000 -0.00000 2.49830 R13 2.46475 -0.00000 0.00000 0.00000 0.00000 2.46475 R14 2.60059 0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06555 0.00000 0.00000 -0.00000 -0.00000 2.06555 R26 2.06433 0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70029 0.00000 0.00000 0.00000 0.00000 2.70029 R33 2.65167 -0.00000 0.00000 -0.00000 -0.00000 2.65167 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65140 -0.00000 0.00000 -0.00000 -0.00000 2.65140 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64971 0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 -0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 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 1.56443 0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85047 0.00000 0.00000 0.00000 0.00000 1.85047 A3 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11243 0.00000 0.00000 0.00000 0.00000 2.11243 A5 2.25108 -0.00000 0.00000 -0.00000 -0.00000 2.25108 A6 1.78642 -0.00000 0.00000 -0.00000 -0.00000 1.78642 A7 1.78448 0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96125 0.00000 0.00000 -0.00000 -0.00000 1.96125 A9 2.01067 -0.00000 0.00000 0.00000 0.00000 2.01067 A10 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15103 -0.00000 0.00000 -0.00000 -0.00000 2.15103 A12 1.92756 0.00000 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 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90267 -0.00000 0.00000 -0.00000 -0.00000 1.90267 A17 1.86640 -0.00000 0.00000 0.00000 0.00000 1.86640 A18 1.93475 -0.00000 0.00000 -0.00000 -0.00000 1.93475 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89779 0.00000 0.00000 0.00000 0.00000 1.89779 A21 1.91674 0.00000 0.00000 0.00000 0.00000 1.91674 A22 1.93029 0.00000 0.00000 -0.00000 -0.00000 1.93029 A23 1.87349 -0.00000 0.00000 -0.00000 -0.00000 1.87349 A24 1.91044 -0.00000 0.00000 -0.00000 -0.00000 1.91044 A25 1.90219 0.00000 0.00000 -0.00000 -0.00000 1.90219 A26 1.93023 0.00000 0.00000 0.00000 0.00000 1.93024 A27 1.93973 0.00000 0.00000 -0.00000 -0.00000 1.93973 A28 1.91418 -0.00000 0.00000 -0.00000 -0.00000 1.91418 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91405 0.00000 0.00000 0.00000 0.00000 1.91406 A31 1.90935 0.00000 0.00000 0.00000 0.00000 1.90935 A32 1.89582 -0.00000 0.00000 0.00000 0.00000 1.89583 A33 1.92139 0.00000 0.00000 0.00000 0.00000 1.92139 A34 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A35 1.92829 -0.00000 0.00000 -0.00000 -0.00000 1.92829 A36 1.89764 -0.00000 0.00000 -0.00000 -0.00000 1.89764 A37 1.89452 -0.00000 0.00000 -0.00000 -0.00000 1.89452 A38 1.89240 -0.00000 0.00000 -0.00000 -0.00000 1.89240 A39 1.98203 -0.00000 0.00000 -0.00000 -0.00000 1.98203 A40 2.15581 0.00000 0.00000 0.00000 0.00000 2.15582 A41 2.14534 0.00000 0.00000 -0.00000 -0.00000 2.14534 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10815 0.00000 0.00000 0.00000 0.00000 2.10815 A44 2.24822 -0.00000 0.00000 -0.00000 -0.00000 2.24822 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08372 0.00000 0.00000 -0.00000 -0.00000 2.08372 A47 2.20894 0.00000 0.00000 -0.00000 -0.00000 2.20894 A48 2.11562 -0.00000 0.00000 -0.00000 -0.00000 2.11562 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07813 0.00000 0.00000 0.00000 0.00000 2.07813 A51 2.10696 0.00000 0.00000 -0.00000 -0.00000 2.10696 A52 2.09791 -0.00000 0.00000 -0.00000 -0.00000 2.09791 A53 2.07814 0.00000 0.00000 0.00000 0.00000 2.07814 A54 2.08860 0.00000 0.00000 -0.00000 -0.00000 2.08860 A55 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A56 2.09302 -0.00000 0.00000 0.00000 0.00000 2.09302 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09348 -0.00000 0.00000 -0.00000 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3.13079 0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.560509D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995437 7.984308 6.706316 2 9 0 -2.014304 10.796731 2.824209 3 9 0 2.463742 9.476364 0.054281 4 8 0 1.049217 8.394196 4.507369 5 7 0 1.083030 11.160039 5.095510 6 7 0 2.108694 10.875580 5.924541 7 7 0 2.700846 12.490062 4.453927 8 7 0 -0.529431 7.361493 6.476602 9 7 0 3.814981 4.264216 11.912591 10 6 0 3.051094 11.700002 5.501658 11 6 0 1.454054 12.115005 4.224474 12 6 0 -0.144471 10.404107 5.144608 13 6 0 -0.084089 9.167660 4.204842 14 6 0 -1.387651 8.322015 4.372603 15 6 0 -1.376619 7.099750 3.447387 16 6 0 -1.519681 7.874236 5.800089 17 6 0 -2.201412 7.296729 8.061962 18 6 0 -0.888167 7.035722 7.764634 19 6 0 3.016082 4.736442 11.211058 20 6 0 0.111763 6.450623 8.664182 21 6 0 -0.089847 6.417319 10.052426 22 6 0 0.857277 5.852861 10.892013 23 6 0 2.034525 5.316012 10.349378 24 6 0 2.251839 5.351007 8.964595 25 6 0 1.295136 5.914773 8.134199 26 6 0 0.062859 9.644520 2.768861 27 6 0 1.203652 9.323512 2.033390 28 6 0 1.350574 9.800497 0.738772 29 6 0 0.394181 10.599687 0.128430 30 6 0 -0.749343 10.926286 0.851620 31 6 0 -0.894015 10.448219 2.145030 32 1 0 4.024358 11.736150 5.972247 33 1 0 0.792768 12.501751 3.462265 34 1 0 0.850017 7.941963 5.352326 35 1 0 -2.242497 8.956738 4.125399 36 1 0 -2.739542 7.104426 8.979634 37 1 0 -0.985660 6.851900 10.484659 38 1 0 0.697502 5.832439 11.965098 39 1 0 3.163797 4.934599 8.549068 40 1 0 1.454541 5.937011 7.061512 41 1 0 1.972612 8.706134 2.481044 42 1 0 0.543391 10.955661 -0.885225 43 1 0 -1.529822 11.547836 0.425534 44 1 0 -0.974932 11.057085 4.874124 45 1 0 -0.276425 10.078950 6.177755 46 1 0 -0.498363 6.482900 3.651092 47 1 0 -2.273721 6.494753 3.601386 48 1 0 -1.346463 7.412743 2.400484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893169 0.000000 3 F 8.733753 5.428514 0.000000 4 O 4.621970 4.241504 4.796036 0.000000 5 N 5.414228 3.858015 5.491367 2.827886 0.000000 6 N 5.918005 5.159204 6.045148 3.047644 1.349147 7 N 7.604125 5.268395 5.338115 4.416656 2.190415 8 N 2.553793 5.229310 7.394455 2.726992 4.351597 9 N 9.344847 12.619548 13.023511 8.918716 10.074151 10 C 7.198482 5.800249 5.912991 3.990549 2.080815 11 C 6.558977 3.965867 5.037103 3.753444 1.344738 12 C 4.052453 3.005774 5.794386 2.422953 1.442429 13 C 4.016671 2.878498 4.879948 1.405044 2.474880 14 C 2.853987 2.985706 5.900310 2.441658 3.831611 15 C 3.744814 3.802981 5.648880 2.946834 5.025150 16 C 1.735287 4.200178 7.172781 2.922451 4.250534 17 C 1.714940 6.302308 9.520369 4.940258 5.874740 18 C 2.541740 6.310402 8.754517 4.026001 5.293376 19 C 8.184113 11.505265 12.134480 7.885884 9.077401 20 C 3.979965 7.583806 9.424294 4.683524 5.988104 21 C 4.700464 8.667751 10.762968 5.996096 6.959889 22 C 6.075074 9.888240 11.539798 6.874511 7.862350 23 C 6.759602 10.151821 11.112235 6.676460 7.915878 24 C 6.290311 9.249877 9.821261 5.529391 7.076778 25 C 4.973012 7.936114 8.907056 4.400217 6.065594 26 C 5.254811 2.375976 3.627872 2.357673 2.958182 27 C 6.423555 3.626433 2.351183 2.647272 3.572668 28 C 7.602496 4.082148 1.346378 4.033710 4.571772 29 C 7.848459 3.620339 2.355936 4.946551 5.045829 30 C 6.926589 2.346916 3.614131 4.796957 4.628480 31 C 5.593940 1.355652 4.073115 3.684536 3.622254 32 H 7.993292 6.874452 6.524145 4.708077 3.122816 33 H 6.729165 3.345723 4.853810 4.246176 2.133525 34 H 4.077082 4.769215 5.746980 0.978850 3.236706 35 H 2.858963 2.265114 6.244414 3.361210 4.105457 36 H 2.451050 7.214453 10.600103 6.001613 6.793120 37 H 4.426899 8.677690 11.295086 6.499800 7.202949 38 H 6.776661 10.749602 12.580356 7.893290 8.701908 39 H 7.115660 9.692849 9.658111 5.724997 7.417058 40 H 4.911201 7.321510 7.914973 3.567309 5.593139 41 H 6.561667 4.514848 2.592999 2.248545 3.694379 42 H 8.887280 4.508544 2.599758 5.991413 6.008508 43 H 7.368513 2.559790 4.514131 5.766997 5.365264 44 H 4.108690 2.313056 6.128135 3.364916 2.072394 45 H 3.472741 3.844698 6.735618 2.717703 2.046492 46 H 4.221849 4.646607 5.538225 2.604086 5.144199 47 H 3.518556 4.379306 6.626879 3.933269 5.938441 48 H 4.646073 3.475188 4.927561 3.337887 5.216112 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428688 6.389689 0.000000 9 N 9.081755 11.159637 7.616889 0.000000 10 C 1.321598 1.358164 5.709058 9.847563 0.000000 11 C 2.203397 1.322046 5.621581 11.239039 2.086615 12 C 2.430501 3.595007 3.343636 9.958971 3.466766 13 C 3.268432 4.342379 2.936233 9.932567 4.233658 14 C 4.599308 5.839095 2.466973 10.019208 5.691048 15 C 5.704436 6.833323 3.156324 10.327276 6.707235 16 C 4.710484 6.397722 1.304290 8.879951 5.968043 17 C 5.996145 8.001297 2.305012 7.760184 7.316611 18 C 5.206882 7.320630 1.376171 6.856120 6.511094 19 C 8.152277 10.289646 6.471215 1.163350 9.004979 20 C 5.574371 7.804129 2.454857 5.389467 6.796854 21 C 6.461354 8.718335 3.724408 4.831537 7.647336 22 C 7.174226 9.428687 4.867728 3.509044 8.249716 23 C 7.105876 9.309529 5.075062 2.592283 8.080169 24 C 6.307402 8.456586 4.238824 3.509303 7.276021 25 C 5.491271 7.665171 2.858264 4.832204 6.594129 26 C 3.957179 4.230311 4.394356 11.253172 4.541226 27 C 4.285916 4.257655 5.157056 11.402373 4.592345 28 C 5.350024 4.781148 6.511978 12.711331 5.402312 29 C 6.050668 5.253965 7.185976 13.809653 6.094380 30 C 5.822841 5.227409 6.663072 13.695302 6.055147 31 C 4.845989 4.735309 5.331352 12.482859 5.328959 32 H 2.100625 2.150666 6.334745 9.547844 1.081667 33 H 3.230928 2.150416 6.103825 12.181902 3.146738 34 H 3.243117 4.991783 1.871849 8.084176 4.357740 35 H 5.084459 6.085141 3.317764 10.924886 6.118962 36 H 6.860071 8.892970 3.349006 7.722098 8.169890 37 H 6.823467 9.041512 4.066000 5.637485 8.039265 38 H 7.994564 10.234990 5.828118 3.490093 9.041225 39 H 6.580017 8.606365 4.881071 3.490951 7.420922 40 H 5.109802 7.162071 2.511456 5.648264 6.180145 41 H 4.072184 4.329053 4.902322 10.586738 4.387536 42 H 6.987811 5.959492 8.262293 14.807526 6.901804 43 H 6.627956 5.917287 7.425744 14.614051 6.839223 44 H 3.262678 3.967534 4.052630 10.891572 4.125049 45 H 2.527356 4.201094 2.745522 9.134499 3.762620 46 H 5.591150 6.853136 2.959122 9.580180 6.575819 47 H 6.617723 7.836892 3.472845 10.541522 7.685006 48 H 6.028957 6.810029 4.157512 11.270931 6.880144 11 12 13 14 15 11 C 0.000000 12 C 2.515770 0.000000 13 C 3.324622 1.554222 0.000000 14 C 4.741730 2.544915 1.562861 0.000000 15 C 5.811141 3.913761 2.553552 1.532996 0.000000 16 C 5.413851 2.953152 2.505730 1.501884 2.481029 17 C 7.162718 4.732627 4.781299 3.914689 4.691843 18 C 6.619505 4.331702 4.226561 3.661954 4.345263 19 C 10.280830 8.883318 8.850639 8.888963 9.227981 20 C 7.321064 5.299349 5.225549 4.916096 5.463662 21 C 8.295317 6.323301 6.462093 6.129645 6.763729 22 C 9.166606 7.399324 7.522786 7.323873 7.871942 23 C 9.169389 7.597787 7.555067 7.514598 7.902854 24 C 8.298004 6.772623 6.532890 6.569564 6.831061 25 C 7.331717 5.582494 5.284258 5.209776 5.523464 26 C 3.187088 2.502825 1.520208 2.534756 3.001392 27 C 3.557525 3.558763 2.529382 3.631772 3.688131 28 C 4.185424 4.691577 3.804258 4.784194 4.697682 29 C 4.494119 5.048806 4.347020 5.135730 5.138168 30 C 4.200495 4.366724 3.844402 4.425719 4.666247 31 C 3.551858 3.092124 2.557076 3.118734 3.625091 32 H 3.131246 4.454038 5.157538 6.595834 7.552594 33 H 1.080664 2.847596 3.526536 4.801368 5.821346 34 H 4.364767 2.663513 1.921355 2.472135 3.048938 35 H 4.863019 2.745064 2.170144 1.093044 2.158205 36 H 8.081070 5.685922 5.840120 4.953268 5.697660 37 H 8.534776 6.468534 6.753642 6.299212 7.052481 38 H 9.998013 8.253978 8.482698 8.257835 8.857735 39 H 8.554739 7.242271 6.880397 7.045078 7.164524 40 H 6.798264 5.117256 4.578759 4.582197 4.735961 41 H 3.863787 3.802594 2.722958 3.875165 3.838181 42 H 5.318122 6.093952 5.431341 6.189489 6.109502 43 H 4.863861 5.049452 4.694523 5.099557 5.379641 44 H 2.727859 1.090508 2.193505 2.811133 4.225805 45 H 3.309892 1.091115 2.181703 2.753219 4.188194 46 H 5.988431 4.210902 2.772400 2.166508 1.092399 47 H 6.772871 4.711506 3.507575 2.172276 1.092945 48 H 5.768977 4.233586 2.815853 2.172032 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726415 6.610153 5.692775 0.000000 20 C 3.590448 2.535614 1.466761 4.226117 0.000000 21 C 4.716927 3.032163 2.500745 3.716797 1.403202 22 C 5.971898 4.410160 3.771767 2.451250 2.424116 23 C 6.314501 5.205638 4.263851 1.428933 2.797184 24 C 5.532192 4.942876 3.760028 2.451194 2.424733 25 C 4.148586 3.760435 2.481918 3.717147 1.402993 26 C 3.850544 6.217393 5.715596 10.202032 6.705087 27 C 4.868775 7.214291 6.515892 10.419007 7.308428 28 C 6.129093 8.515549 7.875194 11.751057 8.693011 29 C 6.577133 8.977058 8.523959 12.809241 9.494923 30 C 5.864791 8.201903 7.933822 12.641620 9.044844 31 C 4.514012 6.830173 6.574582 11.406407 7.713087 32 H 6.758727 7.926890 7.031328 8.801004 7.105753 33 H 5.676859 7.564032 7.156353 11.193164 8.008737 34 H 2.412581 4.131546 3.108341 7.020822 3.706415 35 H 2.121051 4.272452 4.332268 9.781110 5.694181 36 H 3.491443 1.081058 2.215521 6.611643 2.942262 37 H 4.824474 2.746887 2.727972 4.584403 2.163214 38 H 6.862374 5.077629 4.648240 2.673125 3.409001 39 H 6.175218 5.882380 4.631248 2.673439 3.409764 40 H 3.766965 4.026875 2.681385 4.593311 2.152999 41 H 4.889194 7.110242 6.236237 9.646783 6.839685 42 H 7.644925 10.048577 9.603924 13.824361 10.567538 43 H 6.510091 8.765727 8.639056 13.542077 9.826073 44 H 3.359269 5.080044 4.953175 9.799768 6.063410 45 H 2.559117 3.872540 3.486208 8.044696 4.415628 46 H 2.756283 4.797757 4.168788 8.517894 5.050185 47 H 2.702933 4.532674 4.420978 9.432962 5.596819 48 H 3.435156 5.726843 5.396878 10.189239 6.502770 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403059 0.000000 24 C 2.793546 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967965 8.999632 8.949173 7.849396 6.649540 27 C 8.626937 9.520535 9.268552 8.057363 6.989116 28 C 10.013234 10.904837 10.627424 9.395446 8.354296 29 C 10.780176 11.772915 11.622209 10.444010 9.319468 30 C 10.267451 11.363553 11.376840 10.291316 9.073649 31 C 8.911888 10.034642 10.110748 9.076587 7.823980 32 H 7.865400 8.297445 8.021028 7.270903 6.783149 33 H 9.012743 9.970609 10.030410 9.139894 8.091206 34 H 5.029794 5.920518 5.767947 4.661185 3.470799 35 H 6.797955 8.064100 8.383657 7.524504 6.151331 36 H 2.940048 4.261539 5.278858 5.290425 4.290532 37 H 1.085433 2.135516 3.390984 3.878747 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144950 1.084695 41 H 8.174242 8.951510 8.567814 7.305565 6.341043 42 H 11.858742 12.839020 12.658808 11.460798 10.359811 43 H 11.003307 12.152290 12.248383 11.207908 9.956671 44 H 7.008967 8.164308 8.484996 7.726793 6.498051 45 H 5.334363 6.431899 6.740067 6.042520 4.861877 46 H 6.414692 7.393622 7.255631 6.089180 4.861858 47 H 6.811109 7.960427 8.092330 7.110053 5.798233 48 H 7.818067 8.910430 8.888885 7.764411 6.488255 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507275 5.412190 6.187498 6.972800 7.047334 33 H 3.029413 3.508805 3.876253 3.858909 3.416967 34 H 3.192587 3.612350 4.998958 5.878807 5.632094 35 H 2.761867 4.048082 5.009125 5.062324 4.101982 36 H 7.271811 8.289959 9.586952 10.019026 9.199571 37 H 8.272344 9.073363 10.446748 11.099611 10.461927 38 H 9.975245 10.539573 11.924864 12.764223 12.310566 39 H 8.075268 8.096837 9.378990 10.520035 10.510170 40 H 5.840313 6.067400 7.410423 8.422146 8.265151 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383488 2.165420 1.084906 44 H 2.739431 3.977596 4.907966 4.960373 4.030947 45 H 3.453173 4.465095 5.683942 6.108618 5.413810 46 H 3.330037 3.685497 4.786086 5.491240 5.257729 47 H 4.009207 4.748960 5.679615 6.002468 5.433547 48 H 2.665092 3.207629 3.966946 4.283536 3.885938 31 32 33 34 35 31 C 0.000000 32 H 6.363706 0.000000 33 H 2.966031 4.162851 0.000000 34 H 4.428285 4.985640 4.936321 0.000000 35 H 2.822194 7.099961 4.713777 3.478326 0.000000 36 H 7.829350 8.731986 8.488208 5.171437 5.219358 37 H 9.082474 8.325746 9.186819 5.558668 6.815436 38 H 10.966863 9.046327 10.806802 6.942774 8.936762 39 H 9.374302 7.324047 9.421206 4.961550 8.060673 40 H 7.073790 6.435874 7.515872 2.703072 5.604248 41 H 3.371248 5.057584 4.094085 3.176230 4.531429 42 H 3.392062 7.729892 4.620959 6.934222 6.071509 43 H 2.137773 7.851777 3.940319 6.552803 4.572822 44 H 2.797359 5.163323 2.684244 3.641853 2.564911 45 H 4.096419 4.613598 3.793023 2.552825 3.055644 46 H 4.260108 7.310226 6.158672 2.615567 3.063796 47 H 4.433335 8.529890 6.745868 3.862375 2.517327 48 H 3.079623 7.764989 5.621537 3.717252 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324860 0.000000 38 H 4.726968 2.462526 0.000000 39 H 6.304201 4.963924 4.307898 0.000000 40 H 4.757351 4.302271 4.962782 2.477742 0.000000 41 H 8.185446 8.731976 9.991562 7.243225 5.377464 42 H 11.087159 12.184134 13.834810 11.494590 9.442864 43 H 9.714933 11.114582 13.068599 11.478534 9.188252 44 H 5.965951 7.011548 8.965260 8.253431 6.074715 45 H 4.771295 5.428286 7.243944 6.627412 4.575252 46 H 5.813995 6.860850 8.424719 6.308630 3.967719 47 H 5.432701 7.011854 8.900478 7.515333 5.116980 48 H 6.732083 8.111634 9.907421 8.018025 5.634589 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465625 5.956987 4.509844 0.000000 45 H 4.539654 7.164245 6.067674 1.773165 0.000000 46 H 3.523847 6.455154 6.092759 4.758791 4.400552 47 H 4.916982 6.925714 6.014406 4.911374 4.844928 48 H 3.563089 5.188420 4.586179 4.420198 4.745673 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327059 0.0737500 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8660620563 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8116555765 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.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 3.55D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3454 127. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2600. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2776 2682. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000318 -0.000002983 -0.000001832 2 9 -0.000000436 -0.000001598 -0.000000927 3 9 0.000002191 0.000002601 0.000001246 4 8 0.000000686 0.000000708 0.000000404 5 7 -0.000002018 0.000000633 0.000000841 6 7 -0.000002335 0.000001609 0.000001314 7 7 -0.000002606 0.000002145 0.000001777 8 7 0.000000325 -0.000000820 -0.000000689 9 7 0.000000111 0.000001979 0.000001213 10 6 -0.000002738 0.000002230 0.000002000 11 6 -0.000002588 0.000001078 0.000001298 12 6 -0.000001328 -0.000000354 -0.000000055 13 6 -0.000000019 -0.000000120 -0.000000170 14 6 0.000000814 -0.000001232 -0.000000999 15 6 0.000002259 -0.000001140 -0.000001136 16 6 0.000000557 -0.000001774 -0.000001021 17 6 -0.000000344 -0.000002559 -0.000001584 18 6 0.000000083 -0.000001401 -0.000000897 19 6 0.000000129 0.000001398 0.000000913 20 6 0.000000018 -0.000000658 -0.000000500 21 6 -0.000000698 -0.000001081 -0.000000570 22 6 -0.000000699 -0.000000379 -0.000000121 23 6 0.000000106 0.000000684 0.000000408 24 6 0.000000787 0.000001114 0.000000556 25 6 0.000000744 0.000000451 0.000000136 26 6 0.000000498 0.000000142 -0.000000008 27 6 0.000001163 0.000001244 0.000000634 28 6 0.000001363 0.000001611 0.000000802 29 6 0.000001169 0.000000859 0.000000296 30 6 0.000000434 -0.000000225 -0.000000166 31 6 0.000000117 -0.000000549 -0.000000346 32 1 -0.000002976 0.000003065 0.000002484 33 1 -0.000002301 0.000000749 0.000000819 34 1 0.000000573 0.000000444 0.000000196 35 1 0.000000353 -0.000001975 -0.000001325 36 1 -0.000000729 -0.000003134 -0.000001871 37 1 -0.000001299 -0.000001914 -0.000000949 38 1 -0.000001239 -0.000000697 -0.000000205 39 1 0.000001386 0.000001947 0.000000984 40 1 0.000001350 0.000000709 0.000000233 41 1 0.000001449 0.000001849 0.000000900 42 1 0.000001360 0.000001144 0.000000478 43 1 0.000000149 -0.000000814 -0.000000550 44 1 -0.000001850 -0.000001016 -0.000000318 45 1 -0.000001694 -0.000000637 -0.000000137 46 1 0.000002717 -0.000000430 -0.000000756 47 1 0.000002728 -0.000001937 -0.000001719 48 1 0.000002597 -0.000000968 -0.000001079 ------------------------------------------------------------------- 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 0.000000174 RMS 0.000000038 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= 2.05D-11 DEPred=-1.56D-11 R=-1.31D+00 Trust test=-1.31D+00 RLast= 7.75D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00228 0.00283 0.00318 0.00441 0.00724 Eigenvalues --- 0.00867 0.00959 0.01500 0.01594 0.01655 Eigenvalues --- 0.01811 0.01901 0.02045 0.02064 0.02125 Eigenvalues --- 0.02138 0.02155 0.02170 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02216 0.02226 0.02235 Eigenvalues --- 0.02238 0.02242 0.02286 0.02289 0.02431 Eigenvalues --- 0.02487 0.02569 0.02787 0.03270 0.04680 Eigenvalues --- 0.04761 0.04899 0.05254 0.05479 0.05559 Eigenvalues --- 0.05635 0.06056 0.06077 0.06743 0.07220 Eigenvalues --- 0.07323 0.08456 0.08504 0.09356 0.12704 Eigenvalues --- 0.15256 0.15683 0.15749 0.15920 0.15986 Eigenvalues --- 0.15998 0.16001 0.16003 0.16008 0.16017 Eigenvalues --- 0.16025 0.16093 0.16172 0.17025 0.18560 Eigenvalues --- 0.19310 0.20613 0.21220 0.22012 0.22128 Eigenvalues --- 0.22554 0.22953 0.23385 0.23676 0.23981 Eigenvalues --- 0.24332 0.24739 0.24953 0.24985 0.25042 Eigenvalues --- 0.25247 0.25381 0.25828 0.26067 0.26949 Eigenvalues --- 0.27801 0.29222 0.29658 0.30172 0.30591 Eigenvalues --- 0.31880 0.33550 0.34386 0.34460 0.34590 Eigenvalues --- 0.34607 0.34800 0.34898 0.34975 0.35298 Eigenvalues --- 0.35362 0.35389 0.35418 0.35431 0.35460 Eigenvalues --- 0.35654 0.35914 0.35993 0.36618 0.37248 Eigenvalues --- 0.40897 0.41410 0.42216 0.42304 0.42765 Eigenvalues --- 0.43011 0.43779 0.45374 0.46233 0.46497 Eigenvalues --- 0.46807 0.46991 0.47159 0.47344 0.47782 Eigenvalues --- 0.48212 0.48444 0.49532 0.51751 0.52325 Eigenvalues --- 0.52773 0.54223 0.54736 0.56185 0.59418 Eigenvalues --- 0.64060 0.67604 1.25869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-3.17835240D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.28232763D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002518 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 0.00000 0.00000 0.00000 0.00000 3.27922 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56181 -0.00000 0.00000 0.00000 0.00000 2.56181 R4 2.54429 0.00000 0.00000 -0.00000 -0.00000 2.54428 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.84976 0.00000 0.00000 -0.00000 -0.00000 1.84976 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54119 -0.00000 0.00000 0.00000 0.00000 2.54119 R9 2.72580 -0.00000 0.00000 -0.00000 -0.00000 2.72580 R10 2.49746 -0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49830 0.00000 0.00000 0.00000 0.00000 2.49830 R13 2.46475 -0.00000 0.00000 -0.00000 -0.00000 2.46475 R14 2.60059 -0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19841 -0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06076 0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 -0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 -0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70029 0.00000 0.00000 -0.00000 -0.00000 2.70029 R33 2.65167 0.00000 0.00000 0.00000 0.00000 2.65167 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65140 0.00000 0.00000 0.00000 0.00000 2.65140 R38 2.05055 0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64971 -0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 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 1.56443 -0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85047 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 0.000148 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.214510D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995442 7.984300 6.706314 2 9 0 -2.014303 10.796743 2.824213 3 9 0 2.463723 9.476346 0.054267 4 8 0 1.049214 8.394199 4.507366 5 7 0 1.083040 11.160033 5.095514 6 7 0 2.108689 10.875574 5.924564 7 7 0 2.700878 12.490030 4.453935 8 7 0 -0.529430 7.361501 6.476603 9 7 0 3.814989 4.264237 11.912594 10 6 0 3.051104 11.699980 5.501681 11 6 0 1.454085 12.114984 4.224472 12 6 0 -0.144468 10.404112 5.144605 13 6 0 -0.084091 9.167664 4.204840 14 6 0 -1.387654 8.322022 4.372604 15 6 0 -1.376628 7.099757 3.447387 16 6 0 -1.519682 7.874241 5.800090 17 6 0 -2.201415 7.296719 8.061958 18 6 0 -0.888168 7.035722 7.764633 19 6 0 3.016089 4.736459 11.211061 20 6 0 0.111763 6.450626 8.664182 21 6 0 -0.089865 6.417287 10.052422 22 6 0 0.857261 5.852834 10.892010 23 6 0 2.034530 5.316024 10.349379 24 6 0 2.251862 5.351054 8.964600 25 6 0 1.295157 5.914816 8.134204 26 6 0 0.062854 9.644522 2.768857 27 6 0 1.203642 9.323506 2.033382 28 6 0 1.350560 9.800487 0.738762 29 6 0 0.394169 10.599681 0.128422 30 6 0 -0.749350 10.926288 0.851618 31 6 0 -0.894019 10.448224 2.145029 32 1 0 4.024362 11.736124 5.972283 33 1 0 0.792813 12.501727 3.462249 34 1 0 0.850015 7.941969 5.352324 35 1 0 -2.242499 8.956747 4.125403 36 1 0 -2.739548 7.104412 8.979627 37 1 0 -0.985693 6.851835 10.484654 38 1 0 0.697472 5.832384 11.965092 39 1 0 3.163835 4.934678 8.549076 40 1 0 1.454576 5.937079 7.061519 41 1 0 1.972600 8.706125 2.481034 42 1 0 0.543376 10.955652 -0.885234 43 1 0 -1.529828 11.547841 0.425534 44 1 0 -0.974923 11.057096 4.874119 45 1 0 -0.276429 10.078954 6.177751 46 1 0 -0.498371 6.482906 3.651087 47 1 0 -2.273730 6.494761 3.601390 48 1 0 -1.346476 7.412751 2.400484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893176 0.000000 3 F 8.733751 5.428514 0.000000 4 O 4.621972 4.241504 4.796037 0.000000 5 N 5.414237 3.858021 5.491381 2.827879 0.000000 6 N 5.918002 5.159211 6.045186 3.047648 1.349147 7 N 7.604135 5.268411 5.338128 4.416636 2.190415 8 N 2.553793 5.229311 7.394454 2.726991 4.351587 9 N 9.344848 12.619547 13.023515 8.918717 10.074132 10 C 7.198482 5.800261 5.913027 3.990541 2.080815 11 C 6.558992 3.965880 5.037101 3.753424 1.344738 12 C 4.052465 3.005772 5.794390 2.422953 1.442429 13 C 4.016676 2.878497 4.879949 1.405044 2.474879 14 C 2.853986 2.985707 5.900306 2.441658 3.831610 15 C 3.744807 3.802983 5.648871 2.946837 5.025150 16 C 1.735287 4.200180 7.172778 2.922451 4.250532 17 C 1.714940 6.302313 9.520369 4.940261 5.874745 18 C 2.541740 6.310405 8.754517 4.026003 5.293373 19 C 8.184114 11.505264 12.134483 7.885885 9.077383 20 C 3.979966 7.583807 9.424295 4.683526 5.988095 21 C 4.700463 8.667763 10.762981 5.996110 6.959905 22 C 6.075074 9.888249 11.539811 6.874523 7.862360 23 C 6.759604 10.151821 11.112238 6.676461 7.915862 24 C 6.290313 9.249868 9.821251 5.529379 7.076737 25 C 4.973014 7.936104 8.907044 4.400203 6.065553 26 C 5.254814 2.375976 3.627872 2.357673 2.958190 27 C 6.423556 3.626432 2.351183 2.647273 3.572679 28 C 7.602496 4.082149 1.346378 4.033711 4.571786 29 C 7.848460 3.620339 2.355936 4.946552 5.045844 30 C 6.926592 2.346917 3.614131 4.796957 4.628493 31 C 5.593944 1.355652 4.073115 3.684536 3.622264 32 H 7.993286 6.874464 6.524194 4.708072 3.122816 33 H 6.729189 3.345738 4.853783 4.246151 2.133525 34 H 4.077084 4.769213 5.746980 0.978850 3.236694 35 H 2.858964 2.265117 6.244411 3.361210 4.105459 36 H 2.451049 7.214459 10.600102 6.001616 6.793127 37 H 4.426897 8.677712 11.295110 6.499824 7.202989 38 H 6.776659 10.749617 12.580376 7.893308 8.701932 39 H 7.115663 9.692832 9.658090 5.724975 7.416997 40 H 4.911206 7.321491 7.914947 3.567277 5.593073 41 H 6.561666 4.514848 2.592999 2.248546 3.694387 42 H 8.887280 4.508544 2.599758 5.991414 6.008524 43 H 7.368517 2.559790 4.514131 5.766998 5.365276 44 H 4.108711 2.313052 6.128135 3.364916 2.072396 45 H 3.472749 3.844691 6.735624 2.717704 2.046491 46 H 4.221842 4.646607 5.538213 2.604088 5.144195 47 H 3.518543 4.379310 6.626870 3.933270 5.938440 48 H 4.646065 3.475189 4.927553 3.337892 5.216115 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428671 6.389670 0.000000 9 N 9.081726 11.159593 7.616891 0.000000 10 C 1.321598 1.358164 5.709037 9.847518 0.000000 11 C 2.203397 1.322046 5.621568 11.239009 2.086615 12 C 2.430500 3.595007 3.343635 9.958968 3.466765 13 C 3.268439 4.342374 2.936232 9.932568 4.233659 14 C 4.599307 5.839092 2.466974 10.019210 5.691045 15 C 5.704440 6.833318 3.156328 10.327285 6.707234 16 C 4.710475 6.397716 1.304290 8.879952 5.968033 17 C 5.996137 8.001299 2.305012 7.760185 7.316604 18 C 5.206867 7.320618 1.376171 6.856121 6.511077 19 C 8.152248 10.289605 6.471216 1.163350 9.004936 20 C 5.574351 7.804108 2.454857 5.389468 6.796827 21 C 6.461360 8.718343 3.724411 4.831537 7.647338 22 C 7.174225 9.428685 4.867731 3.509043 8.249710 23 C 7.105849 9.309492 5.075063 2.592283 8.080130 24 C 6.307348 8.456518 4.238822 3.509303 7.275951 25 C 5.491217 7.665107 2.858261 4.832204 6.594062 26 C 3.957198 4.230316 4.394356 11.253173 4.541242 27 C 4.285945 4.257660 5.157055 11.402376 4.592369 28 C 5.350058 4.781162 6.511977 12.711334 5.402344 29 C 6.050699 5.253987 7.185975 13.809655 6.094413 30 C 5.822864 5.227433 6.663072 13.695303 6.055175 31 C 4.846005 4.735325 5.331352 12.482860 5.328978 32 H 2.100625 2.150666 6.334720 9.547786 1.081667 33 H 3.230928 2.150416 6.103817 12.181877 3.146738 34 H 3.243109 4.991759 1.871848 8.084178 4.357723 35 H 5.084458 6.085146 3.317764 10.924887 6.118963 36 H 6.860064 8.892976 3.349007 7.722101 8.169885 37 H 6.823496 9.041549 4.066006 5.637484 8.039295 38 H 7.994578 10.235007 5.828122 3.490093 9.041236 39 H 6.579943 8.606269 4.881068 3.490952 7.420825 40 H 5.109723 7.161978 2.511451 5.648263 6.180051 41 H 4.072215 4.329049 4.902320 10.586742 4.387557 42 H 6.987844 5.959518 8.262293 14.807528 6.901841 43 H 6.627977 5.917314 7.425744 14.614052 6.839251 44 H 3.262675 3.967540 4.052634 10.891571 4.125049 45 H 2.527349 4.201094 2.745518 9.134498 3.762615 46 H 5.591153 6.853123 2.959128 9.580192 6.575815 47 H 6.617723 7.836887 3.472848 10.541530 7.685003 48 H 6.028968 6.810029 4.157516 11.270941 6.880151 11 12 13 14 15 11 C 0.000000 12 C 2.515771 0.000000 13 C 3.324615 1.554222 0.000000 14 C 4.741728 2.544916 1.562860 0.000000 15 C 5.811136 3.913761 2.553552 1.532997 0.000000 16 C 5.413850 2.953154 2.505731 1.501884 2.481028 17 C 7.162727 4.732639 4.781303 3.914689 4.691837 18 C 6.619501 4.331707 4.226564 3.661955 4.345263 19 C 10.280803 8.883315 8.850640 8.888965 9.227989 20 C 7.321052 5.299351 5.225551 4.916097 5.463665 21 C 8.295332 6.323324 6.462107 6.129650 6.763728 22 C 9.166613 7.399341 7.522798 7.323878 7.871943 23 C 9.169366 7.597786 7.555068 7.514600 7.902861 24 C 8.297953 6.772603 6.532879 6.569563 6.831073 25 C 7.331668 5.582473 5.284245 5.209774 5.523475 26 C 3.187087 2.502826 1.520208 2.534755 3.001389 27 C 3.557520 3.558767 2.529382 3.631769 3.688124 28 C 4.185426 4.691580 3.804259 4.784191 4.697674 29 C 4.494128 5.048808 4.347020 5.135728 5.138162 30 C 4.200508 4.366725 3.844402 4.425718 4.666244 31 C 3.551868 3.092124 2.557076 3.118734 3.625090 32 H 3.131246 4.454038 5.157541 6.595831 7.552595 33 H 1.080664 2.847597 3.526525 4.801367 5.821338 34 H 4.364746 2.663511 1.921354 2.472135 3.048942 35 H 4.863025 2.745063 2.170143 1.093044 2.158205 36 H 8.081083 5.685935 5.840125 4.953267 5.697654 37 H 8.534819 6.468574 6.753666 6.299220 7.052476 38 H 9.998037 8.254006 8.482715 8.257840 8.857733 39 H 8.554663 7.242238 6.880377 7.045074 7.164539 40 H 6.798188 5.117215 4.578733 4.582193 4.735979 41 H 3.863775 3.802598 2.722959 3.875162 3.838175 42 H 5.318132 6.093955 5.431341 6.189486 6.109496 43 H 4.863878 5.049452 4.694523 5.099557 5.379639 44 H 2.727866 1.090508 2.193506 2.811138 4.225809 45 H 3.309894 1.091115 2.181702 2.753214 4.188191 46 H 5.988419 4.210902 2.772399 2.166508 1.092399 47 H 6.772868 4.711506 3.507575 2.172276 1.092945 48 H 5.768975 4.233588 2.815855 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726416 6.610153 5.692775 0.000000 20 C 3.590448 2.535615 1.466761 4.226117 0.000000 21 C 4.716929 3.032160 2.500745 3.716796 1.403202 22 C 5.971900 4.410158 3.771767 2.451249 2.424116 23 C 6.314502 5.205640 4.263852 1.428932 2.797185 24 C 5.532192 4.942879 3.760028 2.451194 2.424734 25 C 4.148584 3.760438 2.481919 3.717147 1.402993 26 C 3.850544 6.217396 5.715598 10.202033 6.705089 27 C 4.868773 7.214292 6.515893 10.419009 7.308430 28 C 6.129091 8.515550 7.875195 11.751060 8.693012 29 C 6.577131 8.977060 8.523961 12.809243 9.494925 30 C 5.864791 8.201906 7.933823 12.641620 9.044845 31 C 4.514013 6.830177 6.574584 11.406407 7.713089 32 H 6.758714 7.926875 7.031304 8.800949 7.105718 33 H 5.676862 7.564049 7.156355 11.193142 8.008730 34 H 2.412580 4.131548 3.108343 7.020824 3.706416 35 H 2.121051 4.272452 4.332268 9.781110 5.694181 36 H 3.491442 1.081058 2.215522 6.611646 2.942264 37 H 4.824479 2.746881 2.727973 4.584403 2.163215 38 H 6.862376 5.077626 4.648240 2.673125 3.409001 39 H 6.175216 5.882384 4.631249 2.673440 3.409764 40 H 3.766963 4.026881 2.681387 4.593311 2.152999 41 H 4.889192 7.110242 6.236238 9.646786 6.839686 42 H 7.644923 10.048578 9.603925 13.824363 10.567539 43 H 6.510091 8.765731 8.639058 13.542078 9.826074 44 H 3.359279 5.080062 4.953186 9.799768 6.063417 45 H 2.559115 3.872549 3.486213 8.044696 4.415631 46 H 2.756284 4.797753 4.168790 8.517905 5.050191 47 H 2.702930 4.532663 4.420975 9.432969 5.596819 48 H 3.435156 5.726838 5.396879 10.189248 6.502773 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967979 8.999644 8.949174 7.849386 6.649528 27 C 8.626950 9.520548 9.268554 8.057352 6.989104 28 C 10.013248 10.904850 10.627426 9.395436 8.354284 29 C 10.780189 11.772927 11.622210 10.444000 9.319457 30 C 10.267464 11.363565 11.376842 10.291307 9.073639 31 C 8.911901 10.034653 10.110749 9.076578 7.823969 32 H 7.865394 8.297429 8.020978 7.270821 6.783074 33 H 9.012764 9.970621 10.030392 9.139848 8.091163 34 H 5.029806 5.920528 5.767948 4.661175 3.470786 35 H 6.797959 8.064103 8.383658 7.524502 6.151328 36 H 2.940043 4.261536 5.278861 5.290432 4.290539 37 H 1.085433 2.135515 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144949 1.084694 41 H 8.174256 8.951523 8.567816 7.305554 6.341030 42 H 11.858755 12.839032 12.658810 11.460789 10.359800 43 H 11.003320 12.152301 12.248383 11.207899 9.956661 44 H 7.008993 8.164328 8.484998 7.726778 6.498035 45 H 5.334387 6.431919 6.740068 6.042501 4.861855 46 H 6.414692 7.393625 7.255641 6.089195 4.861872 47 H 6.811100 7.960421 8.092335 7.110068 5.798249 48 H 7.818068 8.910433 8.888892 7.764423 6.488265 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507293 5.412220 6.187540 6.972841 7.047367 33 H 3.029399 3.508780 3.876231 3.858898 3.416968 34 H 3.192586 3.612350 4.998959 5.878807 5.632094 35 H 2.761867 4.048080 5.009123 5.062322 4.101982 36 H 7.271815 8.289961 9.586953 10.019028 9.199574 37 H 8.272368 9.073386 10.446771 11.099635 10.461950 38 H 9.975263 10.539593 11.924884 12.764242 12.310584 39 H 8.075249 8.096817 9.378970 10.520015 10.510151 40 H 5.840289 6.067373 7.410398 8.422123 8.265130 41 H 2.147221 1.082981 2.149436 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383489 2.165421 1.084906 44 H 2.739430 3.977597 4.907965 4.960371 4.030944 45 H 3.453173 4.465099 5.683946 6.108620 5.413809 46 H 3.330033 3.685488 4.786076 5.491232 5.257724 47 H 4.009206 4.748954 5.679608 6.002462 5.433545 48 H 2.665091 3.207624 3.966939 4.283530 3.885934 31 32 33 34 35 31 C 0.000000 32 H 6.363728 0.000000 33 H 2.966032 4.162851 0.000000 34 H 4.428285 4.985623 4.936299 0.000000 35 H 2.822195 7.099961 4.713786 3.478326 0.000000 36 H 7.829354 8.731973 8.488231 5.171440 5.219357 37 H 9.082497 8.325768 9.186867 5.558689 6.815444 38 H 10.966881 9.046331 10.806830 6.942789 8.936767 39 H 9.374284 7.323936 9.421136 4.961531 8.060668 40 H 7.073769 6.435772 7.515803 2.703041 5.604243 41 H 3.371248 5.057612 4.094054 3.176230 4.531426 42 H 3.392061 7.729938 4.620950 6.934222 6.071508 43 H 2.137773 7.851809 3.940330 6.552803 4.572822 44 H 2.797357 5.163322 2.684256 3.641853 2.564915 45 H 4.096416 4.613592 3.793028 2.552824 3.055636 46 H 4.260105 7.310223 6.158655 2.615572 3.063796 47 H 4.433335 8.529887 6.745865 3.862378 2.517328 48 H 3.079622 7.764999 5.621529 3.717258 2.482363 36 37 38 39 40 36 H 0.000000 37 H 2.324845 0.000000 38 H 4.726962 2.462525 0.000000 39 H 6.304210 4.963924 4.307899 0.000000 40 H 4.757361 4.302272 4.962781 2.477741 0.000000 41 H 8.185447 8.732000 9.991582 7.243203 5.377435 42 H 11.087160 12.184158 13.834829 11.494570 9.442841 43 H 9.714937 11.114605 13.068616 11.478516 9.188233 44 H 5.965971 7.011593 8.965290 8.253402 6.074682 45 H 4.771307 5.428329 7.243974 6.627381 4.575211 46 H 5.813990 6.860847 8.424720 6.308650 3.967742 47 H 5.432688 7.011837 8.900466 7.515356 5.117008 48 H 6.732076 8.111633 9.907423 8.018039 5.634603 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465627 5.956985 4.509840 0.000000 45 H 4.539660 7.164247 6.067672 1.773165 0.000000 46 H 3.523837 6.455145 6.092755 4.758795 4.400551 47 H 4.916975 6.925708 6.014405 4.911379 4.844924 48 H 3.563084 5.188413 4.586176 4.420201 4.745670 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327057 0.0737501 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8659784110 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8115719596 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= -0.000019 -0.000007 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 594. 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 594. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 1394 610. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000190 -0.000003051 -0.000001908 2 9 -0.000000452 -0.000001619 -0.000000976 3 9 0.000002184 0.000002623 0.000001242 4 8 0.000000623 0.000000789 0.000000174 5 7 -0.000002129 0.000001113 0.000000741 6 7 -0.000001976 0.000001249 0.000001254 7 7 -0.000003061 0.000002303 0.000001837 8 7 0.000000294 -0.000000871 -0.000000623 9 7 0.000000075 0.000002001 0.000001186 10 6 -0.000002726 0.000002154 0.000002147 11 6 -0.000002339 0.000000921 0.000001059 12 6 -0.000001519 -0.000000523 0.000000011 13 6 0.000000268 -0.000000043 -0.000000195 14 6 0.000000723 -0.000001365 -0.000000885 15 6 0.000002334 -0.000001035 -0.000001039 16 6 0.000000369 -0.000001647 -0.000001161 17 6 -0.000000417 -0.000002490 -0.000001620 18 6 0.000000092 -0.000001428 -0.000000839 19 6 0.000000204 0.000001352 0.000000939 20 6 0.000000036 -0.000000684 -0.000000350 21 6 -0.000000697 -0.000001017 -0.000000675 22 6 -0.000000503 -0.000000448 -0.000000166 23 6 -0.000000092 0.000000777 0.000000471 24 6 0.000000764 0.000001100 0.000000538 25 6 0.000000759 0.000000372 0.000000153 26 6 0.000000481 0.000000198 0.000000087 27 6 0.000001259 0.000001258 0.000000533 28 6 0.000001319 0.000001575 0.000000912 29 6 0.000001163 0.000000878 0.000000285 30 6 0.000000522 -0.000000237 -0.000000251 31 6 0.000000034 -0.000000513 -0.000000281 32 1 -0.000002969 0.000003092 0.000002477 33 1 -0.000002246 0.000000672 0.000000915 34 1 0.000000591 0.000000348 0.000000342 35 1 0.000000326 -0.000001966 -0.000001337 36 1 -0.000000642 -0.000003165 -0.000001845 37 1 -0.000001308 -0.000001858 -0.000000965 38 1 -0.000001223 -0.000000676 -0.000000221 39 1 0.000001369 0.000001919 0.000001001 40 1 0.000001315 0.000000712 0.000000189 41 1 0.000001445 0.000001844 0.000000913 42 1 0.000001352 0.000001139 0.000000505 43 1 0.000000138 -0.000000818 -0.000000549 44 1 -0.000001841 -0.000001002 -0.000000395 45 1 -0.000001714 -0.000000566 -0.000000032 46 1 0.000002699 -0.000000436 -0.000000769 47 1 0.000002709 -0.000001967 -0.000001736 48 1 0.000002599 -0.000000965 -0.000001090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003165 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000215 RMS 0.000000047 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=-1.21D-11 R= 2.25D+00 Trust test= 2.25D+00 RLast= 7.95D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00233 0.00302 0.00331 0.00463 0.00658 Eigenvalues --- 0.00874 0.00965 0.01520 0.01596 0.01654 Eigenvalues --- 0.01811 0.01901 0.02044 0.02064 0.02125 Eigenvalues --- 0.02138 0.02154 0.02170 0.02180 0.02192 Eigenvalues --- 0.02197 0.02205 0.02216 0.02225 0.02235 Eigenvalues --- 0.02239 0.02242 0.02287 0.02289 0.02422 Eigenvalues --- 0.02490 0.02577 0.02828 0.03269 0.04684 Eigenvalues --- 0.04765 0.04904 0.05251 0.05469 0.05554 Eigenvalues --- 0.05635 0.06052 0.06091 0.06723 0.07229 Eigenvalues --- 0.07274 0.08464 0.08497 0.09356 0.12674 Eigenvalues --- 0.15082 0.15695 0.15736 0.15913 0.15986 Eigenvalues --- 0.15998 0.16001 0.16003 0.16008 0.16017 Eigenvalues --- 0.16025 0.16096 0.16156 0.16947 0.18530 Eigenvalues --- 0.19238 0.20633 0.21230 0.22010 0.22135 Eigenvalues --- 0.22564 0.22954 0.23376 0.23686 0.23974 Eigenvalues --- 0.24336 0.24737 0.24959 0.24980 0.25037 Eigenvalues --- 0.25238 0.25388 0.25833 0.26085 0.26938 Eigenvalues --- 0.27854 0.29253 0.29663 0.30181 0.30568 Eigenvalues --- 0.31870 0.33571 0.34388 0.34460 0.34588 Eigenvalues --- 0.34608 0.34802 0.34891 0.34973 0.35299 Eigenvalues --- 0.35362 0.35390 0.35422 0.35431 0.35458 Eigenvalues --- 0.35654 0.35915 0.35986 0.36629 0.37237 Eigenvalues --- 0.40857 0.41411 0.42167 0.42305 0.42797 Eigenvalues --- 0.42969 0.43766 0.45374 0.46264 0.46470 Eigenvalues --- 0.46798 0.46997 0.47167 0.47326 0.47776 Eigenvalues --- 0.48258 0.48374 0.49536 0.51668 0.52258 Eigenvalues --- 0.52818 0.54237 0.54815 0.56180 0.59472 Eigenvalues --- 0.63903 0.67515 1.25863 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-3.39135189D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32719598D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001945 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 -0.00000 0.00000 -0.00000 -0.00000 3.27922 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R4 2.54428 0.00000 0.00000 0.00000 0.00000 2.54429 R5 2.65515 0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.84976 0.00000 0.00000 0.00000 0.00000 1.84976 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54119 -0.00000 0.00000 -0.00000 -0.00000 2.54119 R9 2.72580 0.00000 0.00000 0.00000 0.00000 2.72580 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49830 -0.00000 0.00000 -0.00000 -0.00000 2.49830 R13 2.46475 -0.00000 0.00000 0.00000 0.00000 2.46475 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06555 0.00000 0.00000 -0.00000 -0.00000 2.06555 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70029 0.00000 0.00000 0.00000 0.00000 2.70029 R33 2.65167 -0.00000 0.00000 -0.00000 -0.00000 2.65167 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65140 -0.00000 0.00000 -0.00000 -0.00000 2.65140 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64971 -0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 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 1.56443 -0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85047 0.00000 0.00000 0.00000 0.00000 1.85047 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11243 0.00000 0.00000 0.00000 0.00000 2.11243 A5 2.25108 -0.00000 0.00000 -0.00000 -0.00000 2.25108 A6 1.78642 -0.00000 0.00000 -0.00000 -0.00000 1.78642 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96125 0.00000 0.00000 -0.00000 -0.00000 1.96125 A9 2.01067 -0.00000 0.00000 -0.00000 -0.00000 2.01067 A10 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15103 -0.00000 0.00000 -0.00000 -0.00000 2.15103 A12 1.92756 0.00000 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 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90267 -0.00000 0.00000 -0.00000 -0.00000 1.90267 A17 1.86640 -0.00000 0.00000 0.00000 0.00000 1.86640 A18 1.93475 -0.00000 0.00000 -0.00000 -0.00000 1.93475 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89779 0.00000 0.00000 0.00000 0.00000 1.89779 A21 1.91674 0.00000 0.00000 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0.00100 0.00000 0.00000 -0.00000 -0.00000 0.00100 D104 3.13693 0.00000 0.00000 -0.00000 -0.00000 3.13693 D105 -0.02773 -0.00000 0.00000 -0.00000 -0.00000 -0.02773 D106 3.10241 -0.00000 0.00000 -0.00000 -0.00000 3.10241 D107 -3.13141 -0.00000 0.00000 0.00000 0.00000 -3.13141 D108 -0.00128 -0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.13922 -0.00000 0.00000 -0.00000 -0.00000 3.13922 D110 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D111 0.00334 -0.00000 0.00000 -0.00000 -0.00000 0.00334 D112 -3.13584 0.00000 0.00000 -0.00000 -0.00000 -3.13584 D113 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D114 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D115 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 D116 3.14016 0.00000 0.00000 0.00000 0.00000 3.14016 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D120 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13079 0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-9.566120D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995439 7.984305 6.706316 2 9 0 -2.014303 10.796734 2.824210 3 9 0 2.463739 9.476360 0.054279 4 8 0 1.049216 8.394196 4.507368 5 7 0 1.083033 11.160038 5.095510 6 7 0 2.108695 10.875578 5.924543 7 7 0 2.700852 12.490057 4.453926 8 7 0 -0.529431 7.361495 6.476603 9 7 0 3.814983 4.264221 11.912592 10 6 0 3.051098 11.699998 5.501659 11 6 0 1.454060 12.115002 4.224473 12 6 0 -0.144469 10.404108 5.144607 13 6 0 -0.084089 9.167661 4.204842 14 6 0 -1.387652 8.322017 4.372604 15 6 0 -1.376622 7.099753 3.447387 16 6 0 -1.519681 7.874237 5.800090 17 6 0 -2.201413 7.296725 8.061961 18 6 0 -0.888167 7.035722 7.764635 19 6 0 3.016084 4.736446 11.211059 20 6 0 0.111762 6.450623 8.664183 21 6 0 -0.089852 6.417311 10.052425 22 6 0 0.857272 5.852854 10.892012 23 6 0 2.034526 5.316014 10.349378 24 6 0 2.251845 5.351018 8.964597 25 6 0 1.295141 5.914784 8.134201 26 6 0 0.062859 9.644520 2.768860 27 6 0 1.203651 9.323510 2.033389 28 6 0 1.350572 9.800494 0.738770 29 6 0 0.394179 10.599686 0.128429 30 6 0 -0.749344 10.926287 0.851620 31 6 0 -0.894016 10.448220 2.145030 32 1 0 4.024361 11.736145 5.972249 33 1 0 0.792775 12.501747 3.462262 34 1 0 0.850016 7.941964 5.352326 35 1 0 -2.242497 8.956741 4.125401 36 1 0 -2.739544 7.104421 8.979632 37 1 0 -0.985669 6.851882 10.484658 38 1 0 0.697494 5.832424 11.965097 39 1 0 3.163806 4.934619 8.549070 40 1 0 1.454550 5.937028 7.061514 41 1 0 1.972609 8.706132 2.481043 42 1 0 0.543389 10.955659 -0.885227 43 1 0 -1.529822 11.547837 0.425534 44 1 0 -0.974929 11.057087 4.874123 45 1 0 -0.276425 10.078951 6.177754 46 1 0 -0.498366 6.482902 3.651091 47 1 0 -2.273724 6.494755 3.601388 48 1 0 -1.346467 7.412746 2.400485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893172 0.000000 3 F 8.733753 5.428514 0.000000 4 O 4.621971 4.241504 4.796036 0.000000 5 N 5.414232 3.858016 5.491369 2.827885 0.000000 6 N 5.918008 5.159205 6.045152 3.047644 1.349147 7 N 7.604130 5.268397 5.338116 4.416653 2.190415 8 N 2.553793 5.229310 7.394455 2.726991 4.351596 9 N 9.344848 12.619548 13.023511 8.918716 10.074148 10 C 7.198485 5.800250 5.912994 3.990547 2.080815 11 C 6.558982 3.965868 5.037102 3.753441 1.344738 12 C 4.052457 3.005774 5.794386 2.422953 1.442429 13 C 4.016673 2.878498 4.879948 1.405044 2.474880 14 C 2.853987 2.985706 5.900309 2.441658 3.831611 15 C 3.744812 3.802980 5.648878 2.946835 5.025150 16 C 1.735287 4.200178 7.172780 2.922451 4.250534 17 C 1.714940 6.302310 9.520369 4.940259 5.874743 18 C 2.541740 6.310403 8.754517 4.026002 5.293377 19 C 8.184113 11.505265 12.134480 7.885884 9.077399 20 C 3.979965 7.583806 9.424294 4.683525 5.988104 21 C 4.700463 8.667754 10.762971 5.996100 6.959895 22 C 6.075074 9.888242 11.539801 6.874514 7.862355 23 C 6.759603 10.151821 11.112235 6.676460 7.915876 24 C 6.290311 9.249875 9.821258 5.529388 7.076770 25 C 4.973012 7.936111 8.907052 4.400213 6.065586 26 C 5.254813 2.375976 3.627872 2.357673 2.958183 27 C 6.423556 3.626433 2.351183 2.647272 3.572670 28 C 7.602496 4.082148 1.346378 4.033710 4.571774 29 C 7.848460 3.620339 2.355936 4.946551 5.045831 30 C 6.926591 2.346916 3.614131 4.796957 4.628482 31 C 5.593942 1.355652 4.073115 3.684536 3.622256 32 H 7.993294 6.874453 6.524150 4.708076 3.122816 33 H 6.729170 3.345724 4.853807 4.246173 2.133525 34 H 4.077083 4.769215 5.746980 0.978850 3.236704 35 H 2.858963 2.265115 6.244414 3.361210 4.105457 36 H 2.451050 7.214456 10.600103 6.001614 6.793124 37 H 4.426898 8.677696 11.295092 6.499806 7.202962 38 H 6.776661 10.749606 12.580361 7.893295 8.701916 39 H 7.115661 9.692844 9.658105 5.724991 7.417044 40 H 4.911202 7.321504 7.914965 3.567300 5.593124 41 H 6.561667 4.514848 2.592999 2.248545 3.694380 42 H 8.887281 4.508544 2.599758 5.991413 6.008510 43 H 7.368515 2.559790 4.514131 5.766997 5.365265 44 H 4.108696 2.313055 6.128135 3.364916 2.072395 45 H 3.472745 3.844697 6.735619 2.717703 2.046492 46 H 4.221846 4.646606 5.538223 2.604087 5.144198 47 H 3.518552 4.379306 6.626877 3.933269 5.938441 48 H 4.646070 3.475187 4.927560 3.337888 5.216112 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428685 6.389686 0.000000 9 N 9.081750 11.159631 7.616890 0.000000 10 C 1.321598 1.358164 5.709055 9.847556 0.000000 11 C 2.203397 1.322046 5.621579 11.239034 2.086615 12 C 2.430501 3.595007 3.343636 9.958970 3.466766 13 C 3.268433 4.342378 2.936233 9.932567 4.233658 14 C 4.599307 5.839095 2.466973 10.019208 5.691047 15 C 5.704436 6.833322 3.156325 10.327279 6.707234 16 C 4.710483 6.397722 1.304290 8.879951 5.968042 17 C 5.996147 8.001300 2.305012 7.760184 7.316613 18 C 5.206882 7.320630 1.376171 6.856120 6.511093 19 C 8.152273 10.289640 6.471215 1.163350 9.004973 20 C 5.574369 7.804127 2.454857 5.389467 6.796851 21 C 6.461360 8.718341 3.724409 4.831537 7.647341 22 C 7.174230 9.428691 4.867729 3.509044 8.249720 23 C 7.105872 9.309524 5.075062 2.592283 8.080164 24 C 6.307391 8.456573 4.238823 3.509303 7.276007 25 C 5.491260 7.665159 2.858263 4.832204 6.594115 26 C 3.957181 4.230311 4.394356 11.253172 4.541227 27 C 4.285919 4.257655 5.157056 11.402373 4.592347 28 C 5.350027 4.781148 6.511977 12.711331 5.402315 29 C 6.050671 5.253967 7.185976 13.809653 6.094383 30 C 5.822843 5.227411 6.663072 13.695302 6.055150 31 C 4.845990 4.735311 5.331352 12.482859 5.328961 32 H 2.100625 2.150666 6.334741 9.547835 1.081667 33 H 3.230928 2.150416 6.103824 12.181898 3.146738 34 H 3.243115 4.991779 1.871849 8.084176 4.357737 35 H 5.084459 6.085141 3.317764 10.924886 6.118961 36 H 6.860074 8.892974 3.349006 7.722099 8.169893 37 H 6.823479 9.041525 4.066001 5.637485 8.039278 38 H 7.994572 10.234999 5.828119 3.490093 9.041234 39 H 6.580000 8.606345 4.881070 3.490951 7.420901 40 H 5.109783 7.162050 2.511455 5.648263 6.180124 41 H 4.072187 4.329052 4.902321 10.586738 4.387538 42 H 6.987815 5.959494 8.262293 14.807526 6.901807 43 H 6.627959 5.917290 7.425744 14.614051 6.839226 44 H 3.262678 3.967535 4.052630 10.891572 4.125049 45 H 2.527356 4.201094 2.745522 9.134498 3.762619 46 H 5.591150 6.853134 2.959123 9.580183 6.575818 47 H 6.617723 7.836891 3.472846 10.541525 7.685005 48 H 6.028958 6.810028 4.157513 11.270934 6.880144 11 12 13 14 15 11 C 0.000000 12 C 2.515770 0.000000 13 C 3.324621 1.554222 0.000000 14 C 4.741729 2.544915 1.562861 0.000000 15 C 5.811140 3.913760 2.553552 1.532996 0.000000 16 C 5.413851 2.953153 2.505731 1.501884 2.481028 17 C 7.162722 4.732631 4.781300 3.914689 4.691841 18 C 6.619506 4.331704 4.226562 3.661955 4.345263 19 C 10.280826 8.883317 8.850639 8.888963 9.227983 20 C 7.321064 5.299350 5.225550 4.916097 5.463663 21 C 8.295323 6.323307 6.462097 6.129646 6.763729 22 C 9.166610 7.399329 7.522789 7.323874 7.871943 23 C 9.169386 7.597787 7.555067 7.514598 7.902856 24 C 8.297994 6.772618 6.532887 6.569563 6.831064 25 C 7.331707 5.582489 5.284254 5.209775 5.523467 26 C 3.187087 2.502825 1.520208 2.534756 3.001391 27 C 3.557524 3.558764 2.529382 3.631771 3.688129 28 C 4.185424 4.691577 3.804258 4.784194 4.697680 29 C 4.494119 5.048806 4.347020 5.135730 5.138167 30 C 4.200496 4.366724 3.844402 4.425718 4.666246 31 C 3.551859 3.092124 2.557076 3.118734 3.625090 32 H 3.131246 4.454038 5.157538 6.595833 7.552594 33 H 1.080664 2.847596 3.526535 4.801367 5.821345 34 H 4.364764 2.663513 1.921355 2.472135 3.048939 35 H 4.863019 2.745063 2.170144 1.093044 2.158205 36 H 8.081075 5.685927 5.840122 4.953268 5.697658 37 H 8.534789 6.468545 6.753648 6.299214 7.052479 38 H 9.998022 8.253986 8.482702 8.257836 8.857734 39 H 8.554722 7.242263 6.880391 7.045077 7.164528 40 H 6.798247 5.117245 4.578752 4.582196 4.735966 41 H 3.863785 3.802594 2.722958 3.875165 3.838180 42 H 5.318122 6.093952 5.431341 6.189489 6.109501 43 H 4.863862 5.049452 4.694523 5.099557 5.379640 44 H 2.727859 1.090508 2.193505 2.811133 4.225805 45 H 3.309892 1.091115 2.181703 2.753218 4.188193 46 H 5.988429 4.210902 2.772399 2.166508 1.092399 47 H 6.772870 4.711506 3.507575 2.172276 1.092945 48 H 5.768976 4.233586 2.815853 2.172032 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726415 6.610153 5.692775 0.000000 20 C 3.590448 2.535614 1.466761 4.226117 0.000000 21 C 4.716927 3.032162 2.500745 3.716797 1.403202 22 C 5.971899 4.410160 3.771767 2.451250 2.424116 23 C 6.314501 5.205639 4.263852 1.428933 2.797185 24 C 5.532192 4.942877 3.760028 2.451194 2.424733 25 C 4.148585 3.760435 2.481918 3.717147 1.402993 26 C 3.850544 6.217394 5.715596 10.202032 6.705087 27 C 4.868775 7.214292 6.515893 10.419007 7.308429 28 C 6.129092 8.515549 7.875194 11.751057 8.693011 29 C 6.577133 8.977059 8.523960 12.809241 9.494924 30 C 5.864791 8.201905 7.933822 12.641619 9.044844 31 C 4.514012 6.830174 6.574582 11.406407 7.713088 32 H 6.758726 7.926891 7.031327 8.800996 7.105749 33 H 5.676860 7.564036 7.156354 11.193161 8.008736 34 H 2.412581 4.131547 3.108342 7.020822 3.706415 35 H 2.121051 4.272452 4.332268 9.781110 5.694181 36 H 3.491443 1.081058 2.215521 6.611643 2.942263 37 H 4.824475 2.746885 2.727972 4.584403 2.163214 38 H 6.862374 5.077628 4.648240 2.673125 3.409001 39 H 6.175217 5.882381 4.631248 2.673439 3.409764 40 H 3.766965 4.026877 2.681386 4.593311 2.152999 41 H 4.889194 7.110242 6.236237 9.646783 6.839685 42 H 7.644925 10.048577 9.603924 13.824361 10.567538 43 H 6.510091 8.765729 8.639056 13.542077 9.826073 44 H 3.359271 5.080049 4.953177 9.799768 6.063412 45 H 2.559117 3.872544 3.486210 8.044696 4.415629 46 H 2.756283 4.797756 4.168789 8.517897 5.050187 47 H 2.702932 4.532670 4.420977 9.432964 5.596819 48 H 3.435156 5.726841 5.396878 10.189242 6.502771 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411227 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967969 8.999635 8.949173 7.849393 6.649536 27 C 8.626940 9.520538 9.268552 8.057360 6.989112 28 C 10.013237 10.904840 10.627424 9.395443 8.354293 29 C 10.780179 11.772918 11.622209 10.444007 9.319465 30 C 10.267454 11.363556 11.376840 10.291314 9.073646 31 C 8.911891 10.034645 10.110748 9.076585 7.823977 32 H 7.865404 8.297448 8.021021 7.270887 6.783135 33 H 9.012749 9.970613 10.030407 9.139885 8.091197 34 H 5.029797 5.920520 5.767947 4.661182 3.470796 35 H 6.797956 8.064100 8.383657 7.524504 6.151330 36 H 2.940046 4.261538 5.278859 5.290426 4.290534 37 H 1.085433 2.135516 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144950 1.084695 41 H 8.174245 8.951513 8.567814 7.305561 6.341039 42 H 11.858745 12.839023 12.658809 11.460795 10.359808 43 H 11.003311 12.152293 12.248383 11.207906 9.956668 44 H 7.008973 8.164313 8.484996 7.726789 6.498047 45 H 5.334369 6.431905 6.740067 6.042515 4.861871 46 H 6.414692 7.393623 7.255634 6.089184 4.861862 47 H 6.811107 7.960426 8.092331 7.110057 5.798238 48 H 7.818067 8.910431 8.888887 7.764414 6.488257 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507276 5.412193 6.187502 6.972804 7.047338 33 H 3.029411 3.508802 3.876250 3.858907 3.416967 34 H 3.192587 3.612350 4.998958 5.878807 5.632094 35 H 2.761867 4.048082 5.009125 5.062324 4.101982 36 H 7.271812 8.289960 9.586953 10.019027 9.199572 37 H 8.272350 9.073369 10.446754 11.099617 10.461933 38 H 9.975250 10.539578 11.924869 12.764227 12.310570 39 H 8.075263 8.096832 9.378984 10.520029 10.510165 40 H 5.840306 6.067393 7.410416 8.422140 8.265145 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383488 2.165420 1.084906 44 H 2.739431 3.977596 4.907965 4.960372 4.030946 45 H 3.453173 4.465096 5.683943 6.108618 5.413810 46 H 3.330035 3.685495 4.786084 5.491238 5.257727 47 H 4.009207 4.748959 5.679613 6.002467 5.433546 48 H 2.665092 3.207628 3.966945 4.283535 3.885937 31 32 33 34 35 31 C 0.000000 32 H 6.363708 0.000000 33 H 2.966031 4.162851 0.000000 34 H 4.428285 4.985637 4.936318 0.000000 35 H 2.822195 7.099961 4.713778 3.478327 0.000000 36 H 7.829352 8.731989 8.488214 5.171438 5.219358 37 H 9.082480 8.325758 9.186832 5.558674 6.815438 38 H 10.966868 9.046336 10.806810 6.942778 8.936763 39 H 9.374297 7.324023 9.421191 4.961544 8.060672 40 H 7.073784 6.435851 7.515856 2.703064 5.604247 41 H 3.371248 5.057587 4.094081 3.176230 4.531429 42 H 3.392062 7.729896 4.620957 6.934222 6.071509 43 H 2.137773 7.851780 3.940320 6.552803 4.572822 44 H 2.797358 5.163323 2.684245 3.641853 2.564911 45 H 4.096418 4.613597 3.793023 2.552825 3.055642 46 H 4.260106 7.310225 6.158669 2.615568 3.063796 47 H 4.433334 8.529890 6.745867 3.862376 2.517328 48 H 3.079622 7.764990 5.621536 3.717254 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324857 0.000000 38 H 4.726966 2.462526 0.000000 39 H 6.304203 4.963924 4.307898 0.000000 40 H 4.757353 4.302272 4.962781 2.477742 0.000000 41 H 8.185446 8.731982 9.991566 7.243219 5.377457 42 H 11.087160 12.184140 13.834815 11.494584 9.442857 43 H 9.714935 11.114588 13.068603 11.478529 9.188247 44 H 5.965957 7.011560 8.965267 8.253423 6.074706 45 H 4.771300 5.428298 7.243952 6.627404 4.575241 46 H 5.813994 6.860849 8.424719 6.308636 3.967725 47 H 5.432697 7.011850 8.900475 7.515339 5.116987 48 H 6.732081 8.111634 9.907422 8.018028 5.634592 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465625 5.956986 4.509843 0.000000 45 H 4.539655 7.164245 6.067674 1.773165 0.000000 46 H 3.523845 6.455152 6.092757 4.758791 4.400552 47 H 4.916981 6.925712 6.014405 4.911374 4.844928 48 H 3.563089 5.188418 4.586178 4.420198 4.745672 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327058 0.0737500 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8660490590 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8116425812 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= 0.000016 0.000005 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2938. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2024 954. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2938. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 1630 133. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000247 -0.000002999 -0.000001843 2 9 -0.000000483 -0.000001588 -0.000000911 3 9 0.000002135 0.000002617 0.000001283 4 8 0.000000664 0.000000714 0.000000412 5 7 -0.000002061 0.000000454 0.000000818 6 7 -0.000002342 0.000001626 0.000001359 7 7 -0.000002584 0.000002048 0.000001848 8 7 0.000000418 -0.000000843 -0.000000703 9 7 0.000000119 0.000001977 0.000001223 10 6 -0.000002724 0.000002347 0.000001888 11 6 -0.000002472 0.000001250 0.000001327 12 6 -0.000001362 -0.000000350 -0.000000027 13 6 0.000000034 -0.000000173 -0.000000122 14 6 0.000000790 -0.000001252 -0.000000987 15 6 0.000002267 -0.000001162 -0.000001153 16 6 0.000000447 -0.000001697 -0.000001066 17 6 -0.000000388 -0.000002556 -0.000001556 18 6 0.000000020 -0.000001389 -0.000000888 19 6 0.000000106 0.000001407 0.000000886 20 6 0.000000026 -0.000000670 -0.000000464 21 6 -0.000000712 -0.000001076 -0.000000521 22 6 -0.000000713 -0.000000371 -0.000000118 23 6 0.000000138 0.000000669 0.000000422 24 6 0.000000805 0.000001102 0.000000563 25 6 0.000000779 0.000000434 0.000000109 26 6 0.000000493 0.000000157 -0.000000001 27 6 0.000001168 0.000001249 0.000000610 28 6 0.000001445 0.000001597 0.000000741 29 6 0.000001130 0.000000859 0.000000337 30 6 0.000000438 -0.000000222 -0.000000193 31 6 0.000000152 -0.000000542 -0.000000386 32 1 -0.000003022 0.000003048 0.000002468 33 1 -0.000002332 0.000000735 0.000000799 34 1 0.000000556 0.000000472 0.000000172 35 1 0.000000359 -0.000001981 -0.000001324 36 1 -0.000000715 -0.000003134 -0.000001885 37 1 -0.000001291 -0.000001904 -0.000000962 38 1 -0.000001240 -0.000000689 -0.000000204 39 1 0.000001383 0.000001943 0.000000979 40 1 0.000001340 0.000000708 0.000000222 41 1 0.000001455 0.000001845 0.000000910 42 1 0.000001366 0.000001142 0.000000478 43 1 0.000000156 -0.000000817 -0.000000547 44 1 -0.000001843 -0.000001016 -0.000000315 45 1 -0.000001700 -0.000000641 -0.000000126 46 1 0.000002716 -0.000000431 -0.000000757 47 1 0.000002732 -0.000001929 -0.000001717 48 1 0.000002596 -0.000000965 -0.000001079 ------------------------------------------------------------------- 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 0.000000141 RMS 0.000000030 Search for a local minimum. Step number 51 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 51 DE= 4.82D-11 DEPred=-9.57D-12 R=-5.04D+00 Trust test=-5.04D+00 RLast= 6.40D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00226 0.00283 0.00318 0.00441 0.00723 Eigenvalues --- 0.00868 0.00959 0.01503 0.01593 0.01655 Eigenvalues --- 0.01811 0.01901 0.02045 0.02065 0.02125 Eigenvalues --- 0.02138 0.02155 0.02170 0.02181 0.02192 Eigenvalues --- 0.02197 0.02205 0.02216 0.02226 0.02235 Eigenvalues --- 0.02238 0.02242 0.02286 0.02289 0.02432 Eigenvalues --- 0.02488 0.02572 0.02829 0.03284 0.04680 Eigenvalues --- 0.04767 0.04895 0.05256 0.05480 0.05559 Eigenvalues --- 0.05635 0.06060 0.06083 0.06742 0.07229 Eigenvalues --- 0.07323 0.08461 0.08499 0.09361 0.12703 Eigenvalues --- 0.15245 0.15707 0.15750 0.15920 0.15986 Eigenvalues --- 0.15998 0.16001 0.16003 0.16008 0.16017 Eigenvalues --- 0.16026 0.16095 0.16168 0.17013 0.18554 Eigenvalues --- 0.19322 0.20641 0.21245 0.22014 0.22143 Eigenvalues --- 0.22561 0.22954 0.23391 0.23674 0.23980 Eigenvalues --- 0.24339 0.24739 0.24956 0.24986 0.25042 Eigenvalues --- 0.25255 0.25380 0.25830 0.26076 0.26970 Eigenvalues --- 0.27832 0.29254 0.29674 0.30186 0.30590 Eigenvalues --- 0.31907 0.33565 0.34389 0.34460 0.34593 Eigenvalues --- 0.34606 0.34806 0.34901 0.34976 0.35299 Eigenvalues --- 0.35362 0.35390 0.35421 0.35431 0.35460 Eigenvalues --- 0.35654 0.35915 0.36006 0.36628 0.37234 Eigenvalues --- 0.40884 0.41415 0.42240 0.42304 0.42785 Eigenvalues --- 0.42980 0.43797 0.45374 0.46264 0.46499 Eigenvalues --- 0.46813 0.46992 0.47164 0.47346 0.47785 Eigenvalues --- 0.48242 0.48420 0.49534 0.51804 0.52343 Eigenvalues --- 0.52802 0.54237 0.54749 0.56185 0.59419 Eigenvalues --- 0.64051 0.67631 1.25884 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-2.09271035D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.26462494D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001933 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 0.00000 0.00000 0.00000 0.00000 3.27922 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56181 -0.00000 0.00000 0.00000 0.00000 2.56181 R4 2.54429 0.00000 0.00000 -0.00000 -0.00000 2.54429 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.84976 -0.00000 0.00000 -0.00000 -0.00000 1.84976 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54119 0.00000 0.00000 0.00000 0.00000 2.54119 R9 2.72580 -0.00000 0.00000 -0.00000 -0.00000 2.72580 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49830 0.00000 0.00000 0.00000 0.00000 2.49830 R13 2.46475 -0.00000 0.00000 -0.00000 -0.00000 2.46475 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19841 -0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06076 0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06555 -0.00000 0.00000 0.00000 0.00000 2.06555 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70029 -0.00000 0.00000 -0.00000 -0.00000 2.70029 R33 2.65167 0.00000 0.00000 0.00000 0.00000 2.65167 R34 2.65127 0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65140 0.00000 0.00000 0.00000 0.00000 2.65140 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64971 0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 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 1.56443 -0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85047 -0.00000 0.00000 -0.00000 -0.00000 1.85047 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11243 0.00000 0.00000 -0.00000 -0.00000 2.11243 A5 2.25108 0.00000 0.00000 0.00000 0.00000 2.25108 A6 1.78642 0.00000 0.00000 0.00000 0.00000 1.78642 A7 1.78448 -0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96125 -0.00000 0.00000 0.00000 0.00000 1.96125 A9 2.01067 0.00000 0.00000 0.00000 0.00000 2.01067 A10 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A11 2.15103 -0.00000 0.00000 0.00000 0.00000 2.15103 A12 1.92756 0.00000 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 1.94258 0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90267 0.00000 0.00000 0.00000 0.00000 1.90267 A17 1.86640 -0.00000 0.00000 -0.00000 -0.00000 1.86640 A18 1.93475 -0.00000 0.00000 0.00000 0.00000 1.93475 A19 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89779 0.00000 0.00000 -0.00000 -0.00000 1.89779 A21 1.91674 -0.00000 0.00000 -0.00000 -0.00000 1.91674 A22 1.93029 -0.00000 0.00000 0.00000 0.00000 1.93029 A23 1.87349 0.00000 0.00000 0.00000 0.00000 1.87349 A24 1.91044 0.00000 0.00000 0.00000 0.00000 1.91044 A25 1.90219 -0.00000 0.00000 0.00000 0.00000 1.90219 A26 1.93024 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A27 1.93973 -0.00000 0.00000 0.00000 0.00000 1.93973 A28 1.91418 0.00000 0.00000 0.00000 0.00000 1.91418 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91406 -0.00000 0.00000 -0.00000 -0.00000 1.91405 A31 1.90935 0.00000 0.00000 -0.00000 -0.00000 1.90935 A32 1.89582 0.00000 0.00000 -0.00000 -0.00000 1.89582 A33 1.92139 -0.00000 0.00000 -0.00000 -0.00000 1.92139 A34 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A35 1.92829 0.00000 0.00000 0.00000 0.00000 1.92829 A36 1.89764 0.00000 0.00000 0.00000 0.00000 1.89764 A37 1.89452 0.00000 0.00000 0.00000 0.00000 1.89452 A38 1.89240 -0.00000 0.00000 0.00000 0.00000 1.89240 A39 1.98203 0.00000 0.00000 -0.00000 -0.00000 1.98203 A40 2.15582 0.00000 0.00000 -0.00000 -0.00000 2.15581 A41 2.14534 -0.00000 0.00000 0.00000 0.00000 2.14534 A42 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10815 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A44 2.24822 0.00000 0.00000 0.00000 0.00000 2.24822 A45 1.99045 -0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08372 -0.00000 0.00000 0.00000 0.00000 2.08372 A47 2.20894 0.00000 0.00000 0.00000 0.00000 2.20894 A48 2.11562 0.00000 0.00000 0.00000 0.00000 2.11562 A49 2.08943 -0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07813 -0.00000 0.00000 -0.00000 -0.00000 2.07813 A51 2.10696 0.00000 0.00000 0.00000 0.00000 2.10696 A52 2.09791 0.00000 0.00000 0.00000 0.00000 2.09791 A53 2.07814 -0.00000 0.00000 -0.00000 -0.00000 2.07814 A54 2.08860 0.00000 0.00000 0.00000 0.00000 2.08860 A55 2.10152 -0.00000 0.00000 0.00000 0.00000 2.10152 A56 2.09302 -0.00000 0.00000 -0.00000 -0.00000 2.09302 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09348 0.00000 0.00000 0.00000 0.00000 2.09348 A59 2.09722 -0.00000 0.00000 -0.00000 -0.00000 2.09722 A60 2.08824 0.00000 0.00000 0.00000 0.00000 2.08824 A61 2.09302 0.00000 0.00000 0.00000 0.00000 2.09302 A62 2.10192 -0.00000 0.00000 -0.00000 -0.00000 2.10192 A63 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A64 2.08254 0.00000 0.00000 0.00000 0.00000 2.08254 A65 2.09345 -0.00000 0.00000 -0.00000 -0.00000 2.09345 A66 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A67 2.13671 -0.00000 0.00000 -0.00000 -0.00000 2.13671 A68 2.04572 0.00000 0.00000 0.00000 0.00000 2.04572 A69 2.09382 -0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08747 0.00000 0.00000 0.00000 0.00000 2.08747 A71 2.10189 0.00000 0.00000 -0.00000 -0.00000 2.10189 A72 2.07048 -0.00000 0.00000 -0.00000 -0.00000 2.07048 A73 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A74 2.13573 0.00000 0.00000 -0.00000 -0.00000 2.13573 A75 2.06327 -0.00000 0.00000 0.00000 0.00000 2.06327 A76 2.10042 0.00000 0.00000 -0.00000 -0.00000 2.10042 A77 2.11950 0.00000 0.00000 -0.00000 -0.00000 2.11950 A78 2.08233 -0.00000 0.00000 -0.00000 -0.00000 2.08233 A79 2.11929 0.00000 0.00000 -0.00000 -0.00000 2.11929 A80 2.08156 0.00000 0.00000 0.00000 0.00000 2.08156 A81 2.08326 -0.00000 0.00000 -0.00000 -0.00000 2.08326 A82 2.05437 0.00000 0.00000 0.00000 0.00000 2.05437 A83 2.14550 0.00000 0.00000 0.00000 0.00000 2.14550 A84 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14206 0.00000 0.00000 0.00000 0.00000 3.14206 D1 0.00074 -0.00000 0.00000 -0.00000 -0.00000 0.00074 D2 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D3 0.00746 0.00000 0.00000 0.00000 0.00000 0.00746 D4 -3.10984 0.00000 0.00000 -0.00000 -0.00000 -3.10984 D5 1.28385 0.00000 0.00000 -0.00000 -0.00000 1.28385 D6 -0.82652 -0.00000 0.00000 -0.00000 -0.00000 -0.82652 D7 -2.93370 0.00000 0.00000 -0.00000 -0.00000 -2.93370 D8 0.00848 -0.00000 0.00000 -0.00000 -0.00000 0.00847 D9 3.06138 -0.00000 0.00000 -0.00000 -0.00000 3.06138 D10 -0.01004 0.00000 0.00000 0.00000 0.00000 -0.01004 D11 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D12 -3.05385 0.00000 0.00000 0.00000 0.00000 -3.05385 D13 0.09595 -0.00000 0.00000 0.00000 0.00000 0.09595 D14 -1.55451 -0.00000 0.00000 -0.00001 -0.00001 -1.55452 D15 2.58923 -0.00000 0.00000 -0.00002 -0.00002 2.58921 D16 0.54034 -0.00000 0.00000 -0.00002 -0.00002 0.54032 D17 1.47965 -0.00000 0.00000 -0.00001 -0.00001 1.47963 D18 -0.65980 -0.00000 0.00000 -0.00001 -0.00001 -0.65982 D19 -2.70869 -0.00000 0.00000 -0.00001 -0.00001 -2.70871 D20 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00449 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12922 D22 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D23 -3.13479 0.00000 0.00000 0.00000 0.00000 -3.13479 D24 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00667 D25 3.13966 0.00000 0.00000 -0.00000 -0.00000 3.13966 D26 -0.00881 0.00000 0.00000 0.00000 0.00000 -0.00881 D27 3.13451 0.00000 0.00000 0.00000 0.00000 3.13451 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13811 -0.00000 0.00000 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-0.00000 -0.00000 0.00010 D121 3.13079 -0.00000 0.00000 0.00000 0.00000 3.13079 D122 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-7.338748D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995442 7.984299 6.706313 2 9 0 -2.014303 10.796742 2.824212 3 9 0 2.463724 9.476347 0.054267 4 8 0 1.049214 8.394199 4.507366 5 7 0 1.083040 11.160033 5.095514 6 7 0 2.108689 10.875574 5.924564 7 7 0 2.700878 12.490030 4.453934 8 7 0 -0.529430 7.361502 6.476603 9 7 0 3.814989 4.264237 11.912594 10 6 0 3.051105 11.699980 5.501681 11 6 0 1.454085 12.114985 4.224472 12 6 0 -0.144468 10.404112 5.144605 13 6 0 -0.084091 9.167664 4.204840 14 6 0 -1.387654 8.322022 4.372604 15 6 0 -1.376629 7.099758 3.447387 16 6 0 -1.519682 7.874241 5.800090 17 6 0 -2.201416 7.296719 8.061958 18 6 0 -0.888168 7.035722 7.764633 19 6 0 3.016089 4.736459 11.211060 20 6 0 0.111763 6.450626 8.664182 21 6 0 -0.089865 6.417288 10.052422 22 6 0 0.857261 5.852834 10.892010 23 6 0 2.034530 5.316024 10.349379 24 6 0 2.251862 5.351054 8.964600 25 6 0 1.295157 5.914816 8.134204 26 6 0 0.062854 9.644522 2.768857 27 6 0 1.203642 9.323506 2.033382 28 6 0 1.350561 9.800487 0.738762 29 6 0 0.394169 10.599681 0.128423 30 6 0 -0.749350 10.926288 0.851618 31 6 0 -0.894019 10.448224 2.145029 32 1 0 4.024362 11.736123 5.972282 33 1 0 0.792813 12.501729 3.462250 34 1 0 0.850015 7.941969 5.352324 35 1 0 -2.242499 8.956747 4.125404 36 1 0 -2.739548 7.104411 8.979627 37 1 0 -0.985693 6.851836 10.484654 38 1 0 0.697473 5.832384 11.965092 39 1 0 3.163835 4.934677 8.549076 40 1 0 1.454576 5.937079 7.061519 41 1 0 1.972600 8.706125 2.481034 42 1 0 0.543376 10.955652 -0.885234 43 1 0 -1.529828 11.547841 0.425534 44 1 0 -0.974923 11.057096 4.874118 45 1 0 -0.276430 10.078955 6.177751 46 1 0 -0.498372 6.482906 3.651087 47 1 0 -2.273731 6.494761 3.601390 48 1 0 -1.346477 7.412751 2.400484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893177 0.000000 3 F 8.733752 5.428514 0.000000 4 O 4.621973 4.241504 4.796037 0.000000 5 N 5.414238 3.858021 5.491381 2.827879 0.000000 6 N 5.918003 5.159211 6.045185 3.047648 1.349147 7 N 7.604136 5.268411 5.338127 4.416636 2.190415 8 N 2.553793 5.229311 7.394454 2.726991 4.351587 9 N 9.344848 12.619547 13.023514 8.918717 10.074132 10 C 7.198482 5.800261 5.913025 3.990540 2.080816 11 C 6.558993 3.965880 5.037101 3.753424 1.344738 12 C 4.052466 3.005772 5.794390 2.422953 1.442429 13 C 4.016676 2.878497 4.879949 1.405045 2.474880 14 C 2.853986 2.985707 5.900306 2.441658 3.831610 15 C 3.744806 3.802982 5.648871 2.946837 5.025150 16 C 1.735287 4.200180 7.172778 2.922451 4.250532 17 C 1.714940 6.302314 9.520369 4.940261 5.874745 18 C 2.541740 6.310405 8.754517 4.026003 5.293373 19 C 8.184114 11.505264 12.134483 7.885885 9.077383 20 C 3.979966 7.583807 9.424295 4.683526 5.988095 21 C 4.700463 8.667763 10.762981 5.996110 6.959905 22 C 6.075074 9.888249 11.539811 6.874523 7.862359 23 C 6.759604 10.151821 11.112237 6.676461 7.915862 24 C 6.290313 9.249868 9.821250 5.529379 7.076737 25 C 4.973014 7.936104 8.907044 4.400203 6.065553 26 C 5.254815 2.375976 3.627872 2.357673 2.958190 27 C 6.423556 3.626432 2.351183 2.647273 3.572678 28 C 7.602496 4.082148 1.346378 4.033711 4.571785 29 C 7.848461 3.620339 2.355936 4.946552 5.045843 30 C 6.926593 2.346917 3.614131 4.796957 4.628493 31 C 5.593945 1.355652 4.073115 3.684536 3.622264 32 H 7.993287 6.874464 6.524192 4.708072 3.122816 33 H 6.729189 3.345739 4.853785 4.246152 2.133525 34 H 4.077084 4.769213 5.746980 0.978850 3.236694 35 H 2.858964 2.265117 6.244411 3.361210 4.105459 36 H 2.451049 7.214460 10.600103 6.001616 6.793128 37 H 4.426897 8.677712 11.295109 6.499823 7.202989 38 H 6.776659 10.749617 12.580376 7.893308 8.701931 39 H 7.115663 9.692832 9.658089 5.724975 7.416997 40 H 4.911206 7.321491 7.914946 3.567276 5.593073 41 H 6.561666 4.514848 2.592999 2.248546 3.694386 42 H 8.887281 4.508544 2.599758 5.991414 6.008524 43 H 7.368517 2.559790 4.514131 5.766998 5.365276 44 H 4.108712 2.313052 6.128134 3.364916 2.072396 45 H 3.472749 3.844691 6.735624 2.717705 2.046491 46 H 4.221842 4.646607 5.538214 2.604088 5.144196 47 H 3.518542 4.379309 6.626870 3.933270 5.938440 48 H 4.646065 3.475188 4.927554 3.337892 5.216115 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428671 6.389670 0.000000 9 N 9.081726 11.159593 7.616891 0.000000 10 C 1.321598 1.358164 5.709036 9.847517 0.000000 11 C 2.203397 1.322046 5.621568 11.239009 2.086615 12 C 2.430500 3.595007 3.343635 9.958968 3.466765 13 C 3.268438 4.342374 2.936232 9.932568 4.233659 14 C 4.599307 5.839092 2.466974 10.019210 5.691045 15 C 5.704440 6.833318 3.156328 10.327285 6.707234 16 C 4.710475 6.397716 1.304290 8.879952 5.968033 17 C 5.996137 8.001300 2.305012 7.760185 7.316604 18 C 5.206868 7.320618 1.376171 6.856121 6.511077 19 C 8.152248 10.289604 6.471216 1.163350 9.004935 20 C 5.574351 7.804108 2.454857 5.389468 6.796827 21 C 6.461360 8.718343 3.724411 4.831537 7.647338 22 C 7.174225 9.428685 4.867731 3.509043 8.249709 23 C 7.105849 9.309492 5.075063 2.592283 8.080130 24 C 6.307348 8.456518 4.238822 3.509303 7.275951 25 C 5.491217 7.665107 2.858261 4.832204 6.594062 26 C 3.957198 4.230316 4.394356 11.253173 4.541241 27 C 4.285944 4.257659 5.157055 11.402375 4.592368 28 C 5.350057 4.781161 6.511976 12.711333 5.402343 29 C 6.050698 5.253987 7.185975 13.809654 6.094413 30 C 5.822864 5.227433 6.663072 13.695302 6.055175 31 C 4.846005 4.735325 5.331352 12.482859 5.328978 32 H 2.100625 2.150666 6.334720 9.547786 1.081667 33 H 3.230928 2.150416 6.103818 12.181877 3.146738 34 H 3.243109 4.991759 1.871848 8.084178 4.357723 35 H 5.084458 6.085146 3.317763 10.924887 6.118963 36 H 6.860065 8.892976 3.349007 7.722101 8.169885 37 H 6.823496 9.041549 4.066006 5.637484 8.039295 38 H 7.994578 10.235007 5.828122 3.490093 9.041236 39 H 6.579943 8.606269 4.881068 3.490952 7.420825 40 H 5.109723 7.161978 2.511451 5.648263 6.180051 41 H 4.072214 4.329048 4.902320 10.586741 4.387555 42 H 6.987843 5.959517 8.262293 14.807528 6.901840 43 H 6.627977 5.917314 7.425744 14.614051 6.839251 44 H 3.262675 3.967540 4.052634 10.891572 4.125050 45 H 2.527350 4.201094 2.745519 9.134499 3.762616 46 H 5.591153 6.853123 2.959128 9.580192 6.575814 47 H 6.617723 7.836888 3.472848 10.541530 7.685003 48 H 6.028967 6.810029 4.157516 11.270941 6.880150 11 12 13 14 15 11 C 0.000000 12 C 2.515771 0.000000 13 C 3.324616 1.554222 0.000000 14 C 4.741729 2.544915 1.562860 0.000000 15 C 5.811136 3.913761 2.553552 1.532997 0.000000 16 C 5.413850 2.953155 2.505731 1.501884 2.481028 17 C 7.162728 4.732639 4.781303 3.914689 4.691837 18 C 6.619501 4.331707 4.226564 3.661955 4.345263 19 C 10.280803 8.883315 8.850640 8.888965 9.227989 20 C 7.321053 5.299352 5.225551 4.916097 5.463665 21 C 8.295332 6.323324 6.462107 6.129650 6.763728 22 C 9.166613 7.399341 7.522798 7.323878 7.871944 23 C 9.169366 7.597786 7.555068 7.514600 7.902861 24 C 8.297953 6.772603 6.532879 6.569563 6.831073 25 C 7.331668 5.582473 5.284245 5.209774 5.523475 26 C 3.187087 2.502826 1.520208 2.534755 3.001389 27 C 3.557521 3.558767 2.529382 3.631769 3.688125 28 C 4.185426 4.691580 3.804259 4.784191 4.697675 29 C 4.494128 5.048808 4.347020 5.135728 5.138162 30 C 4.200509 4.366725 3.844402 4.425718 4.666243 31 C 3.551868 3.092124 2.557076 3.118734 3.625089 32 H 3.131246 4.454038 5.157540 6.595830 7.552594 33 H 1.080664 2.847597 3.526526 4.801367 5.821339 34 H 4.364746 2.663511 1.921354 2.472135 3.048942 35 H 4.863025 2.745063 2.170143 1.093044 2.158205 36 H 8.081084 5.685936 5.840125 4.953267 5.697654 37 H 8.534819 6.468574 6.753666 6.299220 7.052476 38 H 9.998037 8.254006 8.482715 8.257840 8.857733 39 H 8.554663 7.242238 6.880377 7.045074 7.164539 40 H 6.798188 5.117215 4.578733 4.582193 4.735979 41 H 3.863775 3.802598 2.722959 3.875162 3.838175 42 H 5.318133 6.093954 5.431341 6.189487 6.109496 43 H 4.863879 5.049452 4.694523 5.099557 5.379638 44 H 2.727865 1.090508 2.193506 2.811138 4.225809 45 H 3.309894 1.091115 2.181702 2.753214 4.188191 46 H 5.988419 4.210902 2.772399 2.166508 1.092399 47 H 6.772869 4.711506 3.507575 2.172276 1.092945 48 H 5.768975 4.233587 2.815855 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726416 6.610154 5.692775 0.000000 20 C 3.590448 2.535615 1.466761 4.226117 0.000000 21 C 4.716929 3.032160 2.500745 3.716796 1.403202 22 C 5.971900 4.410159 3.771767 2.451249 2.424116 23 C 6.314502 5.205640 4.263852 1.428932 2.797185 24 C 5.532192 4.942879 3.760028 2.451194 2.424734 25 C 4.148584 3.760438 2.481919 3.717147 1.402993 26 C 3.850544 6.217396 5.715598 10.202033 6.705089 27 C 4.868773 7.214292 6.515893 10.419008 7.308430 28 C 6.129091 8.515550 7.875195 11.751059 8.693012 29 C 6.577132 8.977060 8.523961 12.809242 9.494925 30 C 5.864791 8.201907 7.933824 12.641620 9.044845 31 C 4.514013 6.830177 6.574584 11.406407 7.713089 32 H 6.758714 7.926876 7.031304 8.800949 7.105718 33 H 5.676863 7.564050 7.156356 11.193142 8.008731 34 H 2.412580 4.131548 3.108343 7.020823 3.706416 35 H 2.121051 4.272452 4.332268 9.781110 5.694181 36 H 3.491442 1.081058 2.215522 6.611645 2.942264 37 H 4.824479 2.746881 2.727973 4.584403 2.163215 38 H 6.862376 5.077626 4.648240 2.673125 3.409001 39 H 6.175216 5.882384 4.631249 2.673440 3.409764 40 H 3.766963 4.026881 2.681387 4.593311 2.152999 41 H 4.889192 7.110242 6.236238 9.646785 6.839686 42 H 7.644924 10.048578 9.603925 13.824362 10.567539 43 H 6.510092 8.765731 8.639058 13.542077 9.826074 44 H 3.359279 5.080064 4.953186 9.799769 6.063418 45 H 2.559115 3.872550 3.486213 8.044696 4.415631 46 H 2.756284 4.797753 4.168790 8.517905 5.050191 47 H 2.702930 4.532663 4.420975 9.432969 5.596819 48 H 3.435155 5.726838 5.396879 10.189248 6.502773 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967979 8.999644 8.949174 7.849385 6.649528 27 C 8.626950 9.520547 9.268554 8.057352 6.989103 28 C 10.013248 10.904849 10.627426 9.395435 8.354284 29 C 10.780189 11.772927 11.622210 10.444000 9.319456 30 C 10.267464 11.363565 11.376841 10.291306 9.073639 31 C 8.911901 10.034653 10.110749 9.076577 7.823969 32 H 7.865394 8.297429 8.020977 7.270820 6.783073 33 H 9.012764 9.970621 10.030392 9.139848 8.091163 34 H 5.029806 5.920528 5.767948 4.661175 3.470786 35 H 6.797959 8.064103 8.383658 7.524502 6.151328 36 H 2.940043 4.261536 5.278861 5.290431 4.290539 37 H 1.085433 2.135515 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144949 1.084694 41 H 8.174256 8.951523 8.567816 7.305554 6.341030 42 H 11.858755 12.839032 12.658810 11.460788 10.359800 43 H 11.003320 12.152301 12.248383 11.207899 9.956661 44 H 7.008993 8.164329 8.484999 7.726778 6.498036 45 H 5.334387 6.431919 6.740069 6.042502 4.861856 46 H 6.414692 7.393625 7.255641 6.089195 4.861873 47 H 6.811100 7.960422 8.092335 7.110068 5.798249 48 H 7.818068 8.910433 8.888892 7.764423 6.488265 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507293 5.412219 6.187538 6.972840 7.047366 33 H 3.029400 3.508781 3.876232 3.858900 3.416970 34 H 3.192587 3.612350 4.998959 5.878807 5.632094 35 H 2.761867 4.048081 5.009123 5.062323 4.101982 36 H 7.271815 8.289961 9.586953 10.019028 9.199574 37 H 8.272367 9.073386 10.446771 11.099634 10.461950 38 H 9.975263 10.539592 11.924884 12.764242 12.310584 39 H 8.075249 8.096816 9.378969 10.520015 10.510151 40 H 5.840288 6.067373 7.410398 8.422123 8.265130 41 H 2.147221 1.082981 2.149436 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383488 2.165420 1.084906 44 H 2.739430 3.977596 4.907964 4.960370 4.030943 45 H 3.453173 4.465099 5.683946 6.108620 5.413809 46 H 3.330033 3.685489 4.786077 5.491232 5.257724 47 H 4.009206 4.748954 5.679608 6.002463 5.433545 48 H 2.665091 3.207624 3.966940 4.283530 3.885934 31 32 33 34 35 31 C 0.000000 32 H 6.363727 0.000000 33 H 2.966034 4.162851 0.000000 34 H 4.428285 4.985622 4.936300 0.000000 35 H 2.822195 7.099961 4.713787 3.478326 0.000000 36 H 7.829355 8.731974 8.488231 5.171440 5.219358 37 H 9.082497 8.325768 9.186867 5.558689 6.815444 38 H 10.966880 9.046331 10.806830 6.942789 8.936767 39 H 9.374283 7.323935 9.421136 4.961531 8.060668 40 H 7.073769 6.435771 7.515803 2.703040 5.604243 41 H 3.371248 5.057611 4.094056 3.176230 4.531427 42 H 3.392061 7.729937 4.620951 6.934222 6.071508 43 H 2.137773 7.851808 3.940331 6.552803 4.572822 44 H 2.797356 5.163322 2.684255 3.641853 2.564915 45 H 4.096416 4.613593 3.793028 2.552824 3.055635 46 H 4.260105 7.310223 6.158656 2.615572 3.063796 47 H 4.433335 8.529887 6.745866 3.862378 2.517328 48 H 3.079621 7.764998 5.621530 3.717258 2.482363 36 37 38 39 40 36 H 0.000000 37 H 2.324846 0.000000 38 H 4.726962 2.462525 0.000000 39 H 6.304209 4.963924 4.307898 0.000000 40 H 4.757361 4.302272 4.962781 2.477741 0.000000 41 H 8.185447 8.731999 9.991581 7.243203 5.377435 42 H 11.087161 12.184158 13.834829 11.494570 9.442841 43 H 9.714937 11.114605 13.068616 11.478516 9.188232 44 H 5.965972 7.011593 8.965291 8.253402 6.074683 45 H 4.771307 5.428329 7.243974 6.627382 4.575212 46 H 5.813990 6.860847 8.424720 6.308650 3.967742 47 H 5.432687 7.011837 8.900467 7.515356 5.117008 48 H 6.732076 8.111633 9.907423 8.018039 5.634603 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465626 5.956984 4.509840 0.000000 45 H 4.539660 7.164247 6.067671 1.773165 0.000000 46 H 3.523837 6.455145 6.092754 4.758794 4.400551 47 H 4.916976 6.925708 6.014405 4.911379 4.844924 48 H 3.563085 5.188413 4.586176 4.420200 4.745670 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327057 0.0737501 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8659673031 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8115608530 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.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 3.33D-15 for 370. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 3594 3347. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 370. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2418 616. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000181 -0.000003053 -0.000001892 2 9 -0.000000473 -0.000001618 -0.000000971 3 9 0.000002169 0.000002628 0.000001256 4 8 0.000000615 0.000000785 0.000000212 5 7 -0.000002143 0.000001037 0.000000859 6 7 -0.000002043 0.000001210 0.000001202 7 7 -0.000002982 0.000002289 0.000001998 8 7 0.000000363 -0.000000886 -0.000000664 9 7 0.000000127 0.000001971 0.000001234 10 6 -0.000002704 0.000002265 0.000002015 11 6 -0.000002335 0.000000897 0.000000968 12 6 -0.000001502 -0.000000448 0.000000038 13 6 0.000000247 -0.000000075 -0.000000181 14 6 0.000000733 -0.000001353 -0.000000901 15 6 0.000002323 -0.000001056 -0.000001062 16 6 0.000000347 -0.000001632 -0.000001141 17 6 -0.000000443 -0.000002486 -0.000001612 18 6 0.000000050 -0.000001411 -0.000000839 19 6 -0.000000035 0.000001492 0.000000731 20 6 0.000000044 -0.000000685 -0.000000369 21 6 -0.000000698 -0.000001027 -0.000000589 22 6 -0.000000410 -0.000000492 -0.000000205 23 6 0.000000033 0.000000707 0.000000532 24 6 0.000000760 0.000001084 0.000000698 25 6 0.000000811 0.000000353 0.000000130 26 6 0.000000496 0.000000198 0.000000071 27 6 0.000001238 0.000001258 0.000000546 28 6 0.000001357 0.000001576 0.000000874 29 6 0.000001150 0.000000875 0.000000304 30 6 0.000000507 -0.000000235 -0.000000244 31 6 0.000000067 -0.000000515 -0.000000304 32 1 -0.000002990 0.000003073 0.000002483 33 1 -0.000002279 0.000000683 0.000000887 34 1 0.000000581 0.000000372 0.000000304 35 1 0.000000333 -0.000001971 -0.000001336 36 1 -0.000000651 -0.000003159 -0.000001850 37 1 -0.000001310 -0.000001847 -0.000000971 38 1 -0.000001236 -0.000000655 -0.000000240 39 1 0.000001339 0.000001924 0.000000984 40 1 0.000001305 0.000000707 0.000000181 41 1 0.000001448 0.000001844 0.000000915 42 1 0.000001357 0.000001141 0.000000498 43 1 0.000000141 -0.000000818 -0.000000550 44 1 -0.000001835 -0.000001014 -0.000000373 45 1 -0.000001711 -0.000000577 -0.000000043 46 1 0.000002706 -0.000000436 -0.000000765 47 1 0.000002715 -0.000001956 -0.000001731 48 1 0.000002600 -0.000000963 -0.000001086 ------------------------------------------------------------------- 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 0.000000236 RMS 0.000000049 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= -1.00D-11 DEPred=-7.34D-12 R= 1.36D+00 Trust test= 1.36D+00 RLast= 6.24D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00232 0.00303 0.00340 0.00488 0.00644 Eigenvalues --- 0.00876 0.00968 0.01520 0.01598 0.01654 Eigenvalues --- 0.01811 0.01902 0.02044 0.02064 0.02125 Eigenvalues --- 0.02138 0.02154 0.02170 0.02180 0.02192 Eigenvalues --- 0.02197 0.02205 0.02216 0.02225 0.02235 Eigenvalues --- 0.02239 0.02242 0.02286 0.02289 0.02424 Eigenvalues --- 0.02490 0.02581 0.02893 0.03288 0.04684 Eigenvalues --- 0.04765 0.04913 0.05253 0.05467 0.05553 Eigenvalues --- 0.05635 0.06052 0.06095 0.06722 0.07231 Eigenvalues --- 0.07260 0.08461 0.08493 0.09354 0.12676 Eigenvalues --- 0.15077 0.15675 0.15740 0.15908 0.15986 Eigenvalues --- 0.15998 0.16001 0.16004 0.16008 0.16018 Eigenvalues --- 0.16025 0.16092 0.16155 0.16959 0.18533 Eigenvalues --- 0.19204 0.20665 0.21225 0.22006 0.22130 Eigenvalues --- 0.22564 0.22959 0.23379 0.23687 0.23971 Eigenvalues --- 0.24336 0.24736 0.24959 0.24982 0.25036 Eigenvalues --- 0.25239 0.25388 0.25831 0.26074 0.26948 Eigenvalues --- 0.27857 0.29268 0.29671 0.30186 0.30574 Eigenvalues --- 0.31853 0.33572 0.34379 0.34460 0.34578 Eigenvalues --- 0.34605 0.34806 0.34892 0.34974 0.35299 Eigenvalues --- 0.35362 0.35390 0.35426 0.35430 0.35458 Eigenvalues --- 0.35654 0.35915 0.35997 0.36635 0.37224 Eigenvalues --- 0.40574 0.41408 0.42209 0.42303 0.42851 Eigenvalues --- 0.42923 0.43767 0.45374 0.46338 0.46492 Eigenvalues --- 0.46806 0.47022 0.47162 0.47320 0.47776 Eigenvalues --- 0.48218 0.48351 0.49542 0.51689 0.52247 Eigenvalues --- 0.52813 0.54202 0.54760 0.56171 0.59418 Eigenvalues --- 0.63897 0.67556 1.25825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-4.85358721D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32389877D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002290 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 -0.00000 0.00000 -0.00000 -0.00000 3.27922 R2 3.24077 -0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R4 2.54429 0.00000 0.00000 0.00000 0.00000 2.54429 R5 2.65515 0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.84976 0.00000 0.00000 0.00000 0.00000 1.84976 R7 2.54952 0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54119 -0.00000 0.00000 -0.00000 -0.00000 2.54119 R9 2.72580 0.00000 0.00000 -0.00000 -0.00000 2.72580 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49830 -0.00000 0.00000 -0.00000 -0.00000 2.49830 R13 2.46475 -0.00000 0.00000 0.00000 0.00000 2.46475 R14 2.60059 0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19841 0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06555 0.00000 0.00000 -0.00000 -0.00000 2.06555 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70029 -0.00000 0.00000 -0.00000 -0.00000 2.70029 R33 2.65167 -0.00000 0.00000 -0.00000 -0.00000 2.65167 R34 2.65127 -0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 1.85047 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11243 0.00000 0.00000 0.00000 0.00000 2.11243 A5 2.25108 -0.00000 0.00000 -0.00000 -0.00000 2.25108 A6 1.78642 -0.00000 0.00000 -0.00000 -0.00000 1.78642 A7 1.78448 0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96125 0.00000 0.00000 -0.00000 -0.00000 1.96125 A9 2.01067 -0.00000 0.00000 -0.00000 -0.00000 2.01067 A10 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15103 -0.00000 0.00000 -0.00000 -0.00000 2.15103 A12 1.92756 -0.00000 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 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90267 -0.00000 0.00000 -0.00000 -0.00000 1.90267 A17 1.86640 -0.00000 0.00000 0.00000 0.00000 1.86640 A18 1.93475 0.00000 0.00000 -0.00000 -0.00000 1.93475 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89779 0.00000 0.00000 0.00000 0.00000 1.89779 A21 1.91674 0.00000 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0.00010 D121 3.13079 0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.388786D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995438 7.984306 6.706316 2 9 0 -2.014304 10.796732 2.824209 3 9 0 2.463741 9.476363 0.054280 4 8 0 1.049216 8.394196 4.507368 5 7 0 1.083031 11.160038 5.095510 6 7 0 2.108694 10.875578 5.924542 7 7 0 2.700848 12.490060 4.453928 8 7 0 -0.529431 7.361494 6.476602 9 7 0 3.814982 4.264219 11.912591 10 6 0 3.051096 11.699999 5.501659 11 6 0 1.454057 12.115003 4.224474 12 6 0 -0.144470 10.404107 5.144607 13 6 0 -0.084089 9.167660 4.204842 14 6 0 -1.387651 8.322016 4.372603 15 6 0 -1.376620 7.099751 3.447387 16 6 0 -1.519681 7.874236 5.800089 17 6 0 -2.201412 7.296727 8.061962 18 6 0 -0.888167 7.035722 7.764634 19 6 0 3.016083 4.736445 11.211058 20 6 0 0.111763 6.450623 8.664182 21 6 0 -0.089849 6.417317 10.052426 22 6 0 0.857276 5.852860 10.892012 23 6 0 2.034526 5.316013 10.349378 24 6 0 2.251841 5.351011 8.964595 25 6 0 1.295138 5.914777 8.134200 26 6 0 0.062859 9.644520 2.768860 27 6 0 1.203652 9.323512 2.033389 28 6 0 1.350573 9.800496 0.738771 29 6 0 0.394180 10.599687 0.128429 30 6 0 -0.749344 10.926287 0.851620 31 6 0 -0.894016 10.448219 2.145030 32 1 0 4.024359 11.736147 5.972249 33 1 0 0.792771 12.501750 3.462265 34 1 0 0.850016 7.941963 5.352326 35 1 0 -2.242497 8.956739 4.125400 36 1 0 -2.739543 7.104424 8.979633 37 1 0 -0.985663 6.851894 10.484659 38 1 0 0.697500 5.832435 11.965098 39 1 0 3.163800 4.934607 8.549068 40 1 0 1.454544 5.937017 7.061512 41 1 0 1.972611 8.706134 2.481044 42 1 0 0.543390 10.955661 -0.885226 43 1 0 -1.529822 11.547837 0.425534 44 1 0 -0.974931 11.057086 4.874123 45 1 0 -0.276426 10.078950 6.177755 46 1 0 -0.498364 6.482900 3.651091 47 1 0 -2.273722 6.494754 3.601387 48 1 0 -1.346464 7.412744 2.400484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893170 0.000000 3 F 8.733753 5.428514 0.000000 4 O 4.621970 4.241504 4.796036 0.000000 5 N 5.414230 3.858016 5.491368 2.827885 0.000000 6 N 5.918006 5.159205 6.045150 3.047643 1.349147 7 N 7.604127 5.268397 5.338116 4.416655 2.190415 8 N 2.553793 5.229310 7.394455 2.726991 4.351596 9 N 9.344847 12.619547 13.023511 8.918716 10.074148 10 C 7.198482 5.800250 5.912992 3.990548 2.080815 11 C 6.558979 3.965868 5.037103 3.753442 1.344738 12 C 4.052455 3.005774 5.794386 2.422953 1.442429 13 C 4.016672 2.878498 4.879948 1.405044 2.474880 14 C 2.853987 2.985706 5.900310 2.441658 3.831611 15 C 3.744813 3.802980 5.648879 2.946834 5.025150 16 C 1.735287 4.200178 7.172781 2.922451 4.250534 17 C 1.714940 6.302308 9.520369 4.940259 5.874741 18 C 2.541740 6.310402 8.754517 4.026001 5.293376 19 C 8.184112 11.505264 12.134480 7.885884 9.077399 20 C 3.979965 7.583806 9.424294 4.683524 5.988103 21 C 4.700463 8.667751 10.762969 5.996097 6.959890 22 C 6.075074 9.888240 11.539799 6.874512 7.862350 23 C 6.759602 10.151820 11.112235 6.676460 7.915876 24 C 6.290311 9.249876 9.821260 5.529390 7.076774 25 C 4.973012 7.936113 8.907055 4.400216 6.065590 26 C 5.254812 2.375976 3.627872 2.357673 2.958183 27 C 6.423556 3.626433 2.351183 2.647272 3.572669 28 C 7.602496 4.082148 1.346378 4.033710 4.571773 29 C 7.848460 3.620339 2.355936 4.946551 5.045830 30 C 6.926590 2.346916 3.614131 4.796957 4.628481 31 C 5.593941 1.355652 4.073115 3.684536 3.622255 32 H 7.993292 6.874453 6.524148 4.708076 3.122816 33 H 6.729167 3.345724 4.853809 4.246175 2.133525 34 H 4.077083 4.769214 5.746980 0.978850 3.236704 35 H 2.858963 2.265114 6.244414 3.361210 4.105457 36 H 2.451050 7.214454 10.600103 6.001613 6.793121 37 H 4.426899 8.677691 11.295088 6.499802 7.202952 38 H 6.776661 10.749603 12.580357 7.893291 8.701909 39 H 7.115661 9.692847 9.658109 5.724995 7.417052 40 H 4.911202 7.321508 7.914970 3.567306 5.593133 41 H 6.561667 4.514848 2.592999 2.248545 3.694379 42 H 8.887280 4.508544 2.599758 5.991413 6.008509 43 H 7.368514 2.559790 4.514131 5.766997 5.365265 44 H 4.108693 2.313056 6.128135 3.364916 2.072394 45 H 3.472742 3.844697 6.735619 2.717703 2.046492 46 H 4.221848 4.646606 5.538225 2.604086 5.144198 47 H 3.518554 4.379306 6.626878 3.933269 5.938441 48 H 4.646072 3.475187 4.927561 3.337888 5.216112 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428686 6.389687 0.000000 9 N 9.081751 11.159632 7.616889 0.000000 10 C 1.321598 1.358164 5.709055 9.847558 0.000000 11 C 2.203397 1.322046 5.621579 11.239035 2.086615 12 C 2.430501 3.595007 3.343636 9.958970 3.466766 13 C 3.268432 4.342379 2.936233 9.932566 4.233658 14 C 4.599307 5.839095 2.466973 10.019207 5.691047 15 C 5.704436 6.833323 3.156325 10.327277 6.707234 16 C 4.710483 6.397722 1.304290 8.879951 5.968042 17 C 5.996145 8.001298 2.305012 7.760183 7.316611 18 C 5.206881 7.320629 1.376171 6.856120 6.511093 19 C 8.152273 10.289642 6.471215 1.163350 9.004974 20 C 5.574369 7.804127 2.454857 5.389467 6.796851 21 C 6.461355 8.718336 3.724408 4.831537 7.647336 22 C 7.174225 9.428686 4.867728 3.509043 8.249715 23 C 7.105873 9.309525 5.075062 2.592283 8.080165 24 C 6.307396 8.456580 4.238823 3.509302 7.276014 25 C 5.491266 7.665165 2.858263 4.832204 6.594123 26 C 3.957180 4.230311 4.394356 11.253172 4.541227 27 C 4.285917 4.257655 5.157056 11.402373 4.592346 28 C 5.350025 4.781149 6.511978 12.711330 5.402313 29 C 6.050670 5.253967 7.185976 13.809652 6.094382 30 C 5.822842 5.227411 6.663072 13.695301 6.055149 31 C 4.845990 4.735311 5.331352 12.482858 5.328960 32 H 2.100625 2.150666 6.334742 9.547837 1.081667 33 H 3.230928 2.150416 6.103825 12.181899 3.146738 34 H 3.243115 4.991781 1.871848 8.084176 4.357739 35 H 5.084459 6.085142 3.317764 10.924886 6.118962 36 H 6.860072 8.892971 3.349006 7.722098 8.169891 37 H 6.823469 9.041515 4.066000 5.637485 8.039268 38 H 7.994565 10.234991 5.828118 3.490093 9.041226 39 H 6.580009 8.606357 4.881071 3.490951 7.420913 40 H 5.109794 7.162063 2.511456 5.648263 6.180137 41 H 4.072185 4.329053 4.902322 10.586738 4.387537 42 H 6.987813 5.959494 8.262293 14.807525 6.901806 43 H 6.627958 5.917289 7.425744 14.614051 6.839226 44 H 3.262678 3.967534 4.052630 10.891571 4.125049 45 H 2.527356 4.201094 2.745522 9.134498 3.762619 46 H 5.591149 6.853135 2.959122 9.580181 6.575818 47 H 6.617722 7.836892 3.472846 10.541523 7.685005 48 H 6.028957 6.810029 4.157513 11.270932 6.880144 11 12 13 14 15 11 C 0.000000 12 C 2.515770 0.000000 13 C 3.324621 1.554222 0.000000 14 C 4.741730 2.544915 1.562861 0.000000 15 C 5.811141 3.913761 2.553552 1.532996 0.000000 16 C 5.413851 2.953152 2.505730 1.501884 2.481028 17 C 7.162719 4.732629 4.781299 3.914689 4.691842 18 C 6.619505 4.331702 4.226562 3.661955 4.345263 19 C 10.280827 8.883317 8.850638 8.888963 9.227982 20 C 7.321063 5.299349 5.225549 4.916096 5.463662 21 C 8.295317 6.323303 6.462094 6.129645 6.763729 22 C 9.166605 7.399325 7.522787 7.323874 7.871943 23 C 9.169387 7.597786 7.555067 7.514598 7.902855 24 C 8.298000 6.772621 6.532889 6.569564 6.831063 25 C 7.331713 5.582492 5.284257 5.209776 5.523465 26 C 3.187088 2.502825 1.520208 2.534756 3.001391 27 C 3.557525 3.558763 2.529382 3.631772 3.688130 28 C 4.185424 4.691577 3.804258 4.784194 4.697681 29 C 4.494119 5.048806 4.347020 5.135730 5.138167 30 C 4.200496 4.366724 3.844402 4.425718 4.666246 31 C 3.551859 3.092124 2.557076 3.118734 3.625091 32 H 3.131246 4.454038 5.157538 6.595833 7.552594 33 H 1.080664 2.847596 3.526536 4.801368 5.821346 34 H 4.364765 2.663513 1.921355 2.472135 3.048938 35 H 4.863020 2.745064 2.170144 1.093044 2.158205 36 H 8.081072 5.685924 5.840121 4.953268 5.697660 37 H 8.534779 6.468537 6.753644 6.299212 7.052480 38 H 9.998014 8.253980 8.482699 8.257835 8.857735 39 H 8.554732 7.242268 6.880395 7.045077 7.164526 40 H 6.798257 5.117252 4.578757 4.582197 4.735963 41 H 3.863786 3.802594 2.722958 3.875165 3.838181 42 H 5.318122 6.093952 5.431341 6.189489 6.109502 43 H 4.863862 5.049452 4.694523 5.099557 5.379640 44 H 2.727859 1.090508 2.193505 2.811133 4.225805 45 H 3.309892 1.091115 2.181703 2.753219 4.188193 46 H 5.988430 4.210902 2.772400 2.166508 1.092399 47 H 6.772871 4.711506 3.507575 2.172276 1.092945 48 H 5.768977 4.233586 2.815853 2.172032 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726414 6.610152 5.692774 0.000000 20 C 3.590448 2.535614 1.466761 4.226116 0.000000 21 C 4.716927 3.032163 2.500745 3.716796 1.403202 22 C 5.971899 4.410160 3.771767 2.451249 2.424116 23 C 6.314501 5.205638 4.263851 1.428932 2.797184 24 C 5.532192 4.942876 3.760028 2.451194 2.424733 25 C 4.148586 3.760435 2.481918 3.717146 1.402993 26 C 3.850544 6.217393 5.715596 10.202031 6.705087 27 C 4.868775 7.214291 6.515892 10.419006 7.308428 28 C 6.129093 8.515549 7.875194 11.751057 8.693011 29 C 6.577133 8.977058 8.523960 12.809240 9.494923 30 C 5.864791 8.201904 7.933822 12.641619 9.044843 31 C 4.514012 6.830173 6.574582 11.406406 7.713087 32 H 6.758726 7.926889 7.031326 8.800998 7.105750 33 H 5.676860 7.564034 7.156353 11.193162 8.008736 34 H 2.412581 4.131546 3.108342 7.020822 3.706415 35 H 2.121051 4.272452 4.332268 9.781109 5.694181 36 H 3.491443 1.081058 2.215521 6.611642 2.942262 37 H 4.824474 2.746886 2.727972 4.584403 2.163214 38 H 6.862374 5.077629 4.648240 2.673125 3.409001 39 H 6.175218 5.882380 4.631248 2.673439 3.409764 40 H 3.766965 4.026876 2.681385 4.593311 2.152999 41 H 4.889194 7.110242 6.236237 9.646783 6.839685 42 H 7.644925 10.048577 9.603924 13.824360 10.567538 43 H 6.510091 8.765728 8.639056 13.542076 9.826073 44 H 3.359270 5.080046 4.953176 9.799767 6.063411 45 H 2.559117 3.872541 3.486209 8.044695 4.415628 46 H 2.756283 4.797756 4.168788 8.517896 5.050186 47 H 2.702932 4.532672 4.420977 9.432963 5.596819 48 H 3.435156 5.726843 5.396878 10.189240 6.502770 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411227 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967966 8.999633 8.949172 7.849395 6.649538 27 C 8.626938 9.520536 9.268552 8.057362 6.989115 28 C 10.013235 10.904838 10.627424 9.395445 8.354295 29 C 10.780177 11.772916 11.622208 10.444009 9.319467 30 C 10.267451 11.363554 11.376840 10.291315 9.073648 31 C 8.911889 10.034643 10.110747 9.076586 7.823979 32 H 7.865399 8.297443 8.021023 7.270895 6.783142 33 H 9.012744 9.970609 10.030408 9.139890 8.091202 34 H 5.029795 5.920518 5.767946 4.661184 3.470798 35 H 6.797955 8.064100 8.383657 7.524504 6.151331 36 H 2.940047 4.261539 5.278858 5.290425 4.290533 37 H 1.085433 2.135516 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144950 1.084695 41 H 8.174243 8.951511 8.567814 7.305564 6.341042 42 H 11.858743 12.839020 12.658808 11.460797 10.359810 43 H 11.003308 12.152290 12.248382 11.207907 9.956670 44 H 7.008969 8.164309 8.484996 7.726792 6.498050 45 H 5.334364 6.431901 6.740067 6.042518 4.861875 46 H 6.414692 7.393622 7.255632 6.089181 4.861859 47 H 6.811109 7.960427 8.092331 7.110055 5.798235 48 H 7.818067 8.910430 8.888886 7.764413 6.488256 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507275 5.412191 6.187501 6.972802 7.047336 33 H 3.029413 3.508804 3.876252 3.858909 3.416968 34 H 3.192587 3.612350 4.998958 5.878807 5.632094 35 H 2.761867 4.048082 5.009125 5.062324 4.101982 36 H 7.271812 8.289960 9.586952 10.019026 9.199571 37 H 8.272346 9.073364 10.446749 11.099613 10.461928 38 H 9.975247 10.539575 11.924865 12.764224 12.310567 39 H 8.075267 8.096835 9.378988 10.520033 10.510168 40 H 5.840311 6.067398 7.410421 8.422144 8.265149 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383488 2.165420 1.084906 44 H 2.739431 3.977596 4.907965 4.960372 4.030946 45 H 3.453173 4.465096 5.683942 6.108618 5.413810 46 H 3.330036 3.685497 4.786086 5.491239 5.257728 47 H 4.009207 4.748959 5.679614 6.002467 5.433547 48 H 2.665092 3.207628 3.966946 4.283536 3.885938 31 32 33 34 35 31 C 0.000000 32 H 6.363707 0.000000 33 H 2.966032 4.162851 0.000000 34 H 4.428285 4.985638 4.936320 0.000000 35 H 2.822194 7.099961 4.713778 3.478327 0.000000 36 H 7.829351 8.731986 8.488210 5.171438 5.219359 37 H 9.082475 8.325748 9.186822 5.558670 6.815437 38 H 10.966864 9.046327 10.806803 6.942775 8.936762 39 H 9.374300 7.324036 9.421199 4.961548 8.060673 40 H 7.073788 6.435865 7.515866 2.703069 5.604248 41 H 3.371248 5.057585 4.094083 3.176230 4.531429 42 H 3.392062 7.729894 4.620959 6.934222 6.071509 43 H 2.137773 7.851779 3.940320 6.552803 4.572822 44 H 2.797359 5.163323 2.684244 3.641854 2.564911 45 H 4.096418 4.613598 3.793023 2.552825 3.055643 46 H 4.260107 7.310225 6.158671 2.615567 3.063796 47 H 4.433335 8.529890 6.745868 3.862376 2.517327 48 H 3.079623 7.764989 5.621537 3.717253 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324859 0.000000 38 H 4.726967 2.462526 0.000000 39 H 6.304201 4.963924 4.307898 0.000000 40 H 4.757351 4.302271 4.962781 2.477742 0.000000 41 H 8.185446 8.731978 9.991563 7.243223 5.377462 42 H 11.087160 12.184136 13.834811 11.494588 9.442862 43 H 9.714934 11.114583 13.068600 11.478533 9.188251 44 H 5.965954 7.011552 8.965262 8.253428 6.074712 45 H 4.771297 5.428290 7.243946 6.627409 4.575248 46 H 5.813995 6.860850 8.424720 6.308632 3.967721 47 H 5.432699 7.011853 8.900477 7.515335 5.116983 48 H 6.732082 8.111634 9.907421 8.018026 5.634590 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465625 5.956986 4.509843 0.000000 45 H 4.539654 7.164245 6.067674 1.773165 0.000000 46 H 3.523846 6.455153 6.092758 4.758791 4.400552 47 H 4.916982 6.925713 6.014405 4.911374 4.844928 48 H 3.563089 5.188419 4.586179 4.420198 4.745673 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327058 0.0737500 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8661037501 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8116972707 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.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 1482. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1282 692. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1482. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3421 1023. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000285 -0.000002985 -0.000001838 2 9 -0.000000455 -0.000001588 -0.000000922 3 9 0.000002172 0.000002607 0.000001261 4 8 0.000000685 0.000000703 0.000000402 5 7 -0.000001991 0.000000592 0.000000789 6 7 -0.000002336 0.000001619 0.000001386 7 7 -0.000002633 0.000002083 0.000001759 8 7 0.000000344 -0.000000818 -0.000000696 9 7 0.000000115 0.000001978 0.000001218 10 6 -0.000002734 0.000002262 0.000001967 11 6 -0.000002560 0.000001188 0.000001322 12 6 -0.000001349 -0.000000372 -0.000000056 13 6 -0.000000022 -0.000000152 -0.000000157 14 6 0.000000810 -0.000001239 -0.000000990 15 6 0.000002259 -0.000001148 -0.000001139 16 6 0.000000523 -0.000001753 -0.000001053 17 6 -0.000000346 -0.000002560 -0.000001578 18 6 0.000000061 -0.000001410 -0.000000861 19 6 0.000000171 0.000001371 0.000000948 20 6 0.000000014 -0.000000656 -0.000000502 21 6 -0.000000708 -0.000001079 -0.000000554 22 6 -0.000000747 -0.000000351 -0.000000114 23 6 0.000000115 0.000000679 0.000000416 24 6 0.000000790 0.000001115 0.000000512 25 6 0.000000748 0.000000454 0.000000121 26 6 0.000000500 0.000000140 0.000000004 27 6 0.000001176 0.000001244 0.000000618 28 6 0.000001373 0.000001615 0.000000779 29 6 0.000001164 0.000000855 0.000000315 30 6 0.000000443 -0.000000225 -0.000000182 31 6 0.000000116 -0.000000541 -0.000000370 32 1 -0.000002987 0.000003058 0.000002481 33 1 -0.000002295 0.000000739 0.000000833 34 1 0.000000567 0.000000456 0.000000189 35 1 0.000000357 -0.000001976 -0.000001322 36 1 -0.000000724 -0.000003133 -0.000001880 37 1 -0.000001293 -0.000001913 -0.000000955 38 1 -0.000001241 -0.000000693 -0.000000201 39 1 0.000001391 0.000001942 0.000000978 40 1 0.000001346 0.000000706 0.000000231 41 1 0.000001453 0.000001846 0.000000905 42 1 0.000001360 0.000001142 0.000000484 43 1 0.000000152 -0.000000815 -0.000000548 44 1 -0.000001848 -0.000001013 -0.000000316 45 1 -0.000001695 -0.000000641 -0.000000126 46 1 0.000002717 -0.000000431 -0.000000756 47 1 0.000002729 -0.000001935 -0.000001719 48 1 0.000002597 -0.000000967 -0.000001080 ------------------------------------------------------------------- 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 0.000000129 RMS 0.000000035 Search for a local minimum. Step number 53 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 53 DE= 1.32D-11 DEPred=-1.39D-11 R=-9.50D-01 Trust test=-9.50D-01 RLast= 7.30D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00228 0.00284 0.00318 0.00443 0.00721 Eigenvalues --- 0.00867 0.00960 0.01505 0.01595 0.01656 Eigenvalues --- 0.01811 0.01901 0.02045 0.02065 0.02125 Eigenvalues --- 0.02138 0.02155 0.02171 0.02181 0.02192 Eigenvalues --- 0.02197 0.02205 0.02216 0.02226 0.02235 Eigenvalues --- 0.02238 0.02242 0.02287 0.02289 0.02436 Eigenvalues --- 0.02488 0.02573 0.02881 0.03306 0.04680 Eigenvalues --- 0.04769 0.04898 0.05256 0.05481 0.05560 Eigenvalues --- 0.05635 0.06060 0.06079 0.06742 0.07230 Eigenvalues --- 0.07324 0.08458 0.08502 0.09360 0.12710 Eigenvalues --- 0.15260 0.15700 0.15759 0.15917 0.15986 Eigenvalues --- 0.15998 0.16001 0.16004 0.16008 0.16018 Eigenvalues --- 0.16027 0.16090 0.16172 0.17031 0.18561 Eigenvalues --- 0.19321 0.20630 0.21234 0.22013 0.22141 Eigenvalues --- 0.22564 0.22960 0.23382 0.23684 0.23979 Eigenvalues --- 0.24344 0.24738 0.24952 0.24984 0.25044 Eigenvalues --- 0.25250 0.25380 0.25829 0.26059 0.26982 Eigenvalues --- 0.27837 0.29264 0.29679 0.30186 0.30593 Eigenvalues --- 0.31906 0.33567 0.34387 0.34458 0.34591 Eigenvalues --- 0.34606 0.34808 0.34898 0.34978 0.35299 Eigenvalues --- 0.35362 0.35390 0.35421 0.35430 0.35460 Eigenvalues --- 0.35654 0.35915 0.36002 0.36636 0.37239 Eigenvalues --- 0.40822 0.41428 0.42290 0.42323 0.42779 Eigenvalues --- 0.42955 0.43797 0.45375 0.46270 0.46521 Eigenvalues --- 0.46812 0.46999 0.47163 0.47364 0.47782 Eigenvalues --- 0.48230 0.48424 0.49530 0.51809 0.52320 Eigenvalues --- 0.52813 0.54206 0.54735 0.56178 0.59424 Eigenvalues --- 0.64059 0.67628 1.25839 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-2.88141223D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.28115254D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002239 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 0.00000 0.00000 0.00000 0.00000 3.27922 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56181 -0.00000 0.00000 0.00000 0.00000 2.56181 R4 2.54429 0.00000 0.00000 -0.00000 -0.00000 2.54428 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.84976 -0.00000 0.00000 -0.00000 -0.00000 1.84976 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54119 -0.00000 0.00000 0.00000 0.00000 2.54119 R9 2.72580 0.00000 0.00000 -0.00000 -0.00000 2.72580 R10 2.49746 -0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49830 0.00000 0.00000 0.00000 0.00000 2.49830 R13 2.46475 -0.00000 0.00000 -0.00000 -0.00000 2.46475 R14 2.60059 -0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19841 -0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06076 0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 -0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70029 0.00000 0.00000 -0.00000 -0.00000 2.70029 R33 2.65167 0.00000 0.00000 0.00000 0.00000 2.65167 R34 2.65127 -0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65140 0.00000 0.00000 0.00000 0.00000 2.65140 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64971 0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 -0.00000 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 1.56443 -0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85047 0.00000 0.00000 -0.00000 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2.09348 A59 2.09722 -0.00000 0.00000 -0.00000 -0.00000 2.09722 A60 2.08824 0.00000 0.00000 0.00000 0.00000 2.08824 A61 2.09302 -0.00000 0.00000 0.00000 0.00000 2.09302 A62 2.10192 -0.00000 0.00000 -0.00000 -0.00000 2.10192 A63 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A64 2.08253 0.00000 0.00000 0.00000 0.00000 2.08254 A65 2.09345 -0.00000 0.00000 -0.00000 -0.00000 2.09345 A66 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A67 2.13671 -0.00000 0.00000 -0.00000 -0.00000 2.13671 A68 2.04572 0.00000 0.00000 0.00000 0.00000 2.04572 A69 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A70 2.08747 0.00000 0.00000 0.00000 0.00000 2.08747 A71 2.10189 0.00000 0.00000 -0.00000 -0.00000 2.10189 A72 2.07048 -0.00000 0.00000 -0.00000 -0.00000 2.07048 A73 2.07697 -0.00000 0.00000 0.00000 0.00000 2.07697 A74 2.13573 0.00000 0.00000 -0.00000 -0.00000 2.13573 A75 2.06327 -0.00000 0.00000 0.00000 0.00000 2.06327 A76 2.10042 0.00000 0.00000 -0.00000 -0.00000 2.10042 A77 2.11950 0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.03241 D103 0.00100 -0.00000 0.00000 0.00000 0.00000 0.00100 D104 3.13693 0.00000 0.00000 0.00000 0.00000 3.13693 D105 -0.02773 0.00000 0.00000 0.00000 0.00000 -0.02773 D106 3.10241 0.00000 0.00000 0.00000 0.00000 3.10241 D107 -3.13141 0.00000 0.00000 -0.00000 -0.00000 -3.13141 D108 -0.00128 0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.13922 0.00000 0.00000 0.00000 0.00000 3.13922 D110 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D111 0.00334 -0.00000 0.00000 0.00000 0.00000 0.00334 D112 -3.13584 -0.00000 0.00000 0.00000 0.00000 -3.13584 D113 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D114 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D115 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 D116 3.14016 -0.00000 0.00000 -0.00000 -0.00000 3.14016 D117 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D120 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D121 3.13079 -0.00000 0.00000 0.00000 0.00000 3.13079 D122 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.022046D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995442 7.984300 6.706314 2 9 0 -2.014303 10.796742 2.824212 3 9 0 2.463724 9.476347 0.054267 4 8 0 1.049214 8.394199 4.507366 5 7 0 1.083039 11.160033 5.095514 6 7 0 2.108689 10.875574 5.924563 7 7 0 2.700878 12.490030 4.453935 8 7 0 -0.529430 7.361501 6.476603 9 7 0 3.814989 4.264237 11.912594 10 6 0 3.051104 11.699980 5.501680 11 6 0 1.454084 12.114985 4.224472 12 6 0 -0.144468 10.404112 5.144605 13 6 0 -0.084091 9.167664 4.204840 14 6 0 -1.387654 8.322022 4.372604 15 6 0 -1.376629 7.099757 3.447387 16 6 0 -1.519682 7.874241 5.800090 17 6 0 -2.201415 7.296719 8.061958 18 6 0 -0.888168 7.035722 7.764633 19 6 0 3.016089 4.736459 11.211060 20 6 0 0.111763 6.450626 8.664182 21 6 0 -0.089864 6.417288 10.052422 22 6 0 0.857262 5.852835 10.892010 23 6 0 2.034530 5.316024 10.349379 24 6 0 2.251862 5.351053 8.964600 25 6 0 1.295156 5.914815 8.134203 26 6 0 0.062854 9.644522 2.768857 27 6 0 1.203642 9.323506 2.033382 28 6 0 1.350561 9.800487 0.738762 29 6 0 0.394169 10.599681 0.128423 30 6 0 -0.749350 10.926288 0.851618 31 6 0 -0.894019 10.448224 2.145029 32 1 0 4.024362 11.736123 5.972282 33 1 0 0.792812 12.501729 3.462250 34 1 0 0.850015 7.941969 5.352324 35 1 0 -2.242499 8.956747 4.125404 36 1 0 -2.739548 7.104412 8.979627 37 1 0 -0.985692 6.851837 10.484654 38 1 0 0.697473 5.832385 11.965092 39 1 0 3.163834 4.934676 8.549076 40 1 0 1.454575 5.937077 7.061519 41 1 0 1.972600 8.706125 2.481034 42 1 0 0.543377 10.955652 -0.885234 43 1 0 -1.529828 11.547841 0.425534 44 1 0 -0.974924 11.057096 4.874119 45 1 0 -0.276429 10.078954 6.177751 46 1 0 -0.498372 6.482906 3.651087 47 1 0 -2.273730 6.494761 3.601390 48 1 0 -1.346476 7.412751 2.400484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893177 0.000000 3 F 8.733752 5.428514 0.000000 4 O 4.621972 4.241504 4.796037 0.000000 5 N 5.414237 3.858021 5.491380 2.827879 0.000000 6 N 5.918002 5.159211 6.045185 3.047648 1.349147 7 N 7.604135 5.268410 5.338127 4.416637 2.190415 8 N 2.553793 5.229311 7.394454 2.726991 4.351587 9 N 9.344848 12.619547 13.023514 8.918717 10.074132 10 C 7.198482 5.800261 5.913025 3.990541 2.080815 11 C 6.558992 3.965880 5.037101 3.753424 1.344738 12 C 4.052465 3.005772 5.794390 2.422953 1.442429 13 C 4.016676 2.878497 4.879949 1.405044 2.474879 14 C 2.853986 2.985707 5.900306 2.441658 3.831610 15 C 3.744807 3.802982 5.648871 2.946837 5.025150 16 C 1.735287 4.200180 7.172778 2.922451 4.250532 17 C 1.714940 6.302314 9.520369 4.940261 5.874745 18 C 2.541740 6.310405 8.754517 4.026003 5.293373 19 C 8.184113 11.505264 12.134483 7.885885 9.077383 20 C 3.979966 7.583807 9.424295 4.683526 5.988095 21 C 4.700463 8.667762 10.762981 5.996110 6.959905 22 C 6.075074 9.888249 11.539810 6.874523 7.862359 23 C 6.759604 10.151821 11.112238 6.676461 7.915862 24 C 6.290313 9.249868 9.821251 5.529380 7.076738 25 C 4.973014 7.936104 8.907044 4.400203 6.065554 26 C 5.254815 2.375976 3.627872 2.357673 2.958190 27 C 6.423556 3.626432 2.351183 2.647273 3.572678 28 C 7.602496 4.082148 1.346378 4.033711 4.571785 29 C 7.848460 3.620339 2.355936 4.946552 5.045843 30 C 6.926592 2.346917 3.614131 4.796957 4.628493 31 C 5.593945 1.355652 4.073115 3.684536 3.622264 32 H 7.993286 6.874464 6.524192 4.708072 3.122816 33 H 6.729188 3.345738 4.853785 4.246152 2.133525 34 H 4.077084 4.769213 5.746980 0.978850 3.236694 35 H 2.858964 2.265117 6.244411 3.361210 4.105459 36 H 2.451049 7.214459 10.600102 6.001616 6.793127 37 H 4.426897 8.677712 11.295109 6.499823 7.202988 38 H 6.776659 10.749617 12.580376 7.893307 8.701931 39 H 7.115663 9.692832 9.658090 5.724975 7.416999 40 H 4.911206 7.321491 7.914947 3.567277 5.593075 41 H 6.561666 4.514848 2.592999 2.248546 3.694386 42 H 8.887281 4.508544 2.599758 5.991414 6.008523 43 H 7.368517 2.559790 4.514131 5.766997 5.365276 44 H 4.108711 2.313053 6.128135 3.364916 2.072396 45 H 3.472749 3.844691 6.735624 2.717704 2.046491 46 H 4.221842 4.646607 5.538214 2.604088 5.144196 47 H 3.518543 4.379310 6.626870 3.933270 5.938440 48 H 4.646066 3.475189 4.927554 3.337892 5.216115 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428671 6.389670 0.000000 9 N 9.081726 11.159593 7.616890 0.000000 10 C 1.321598 1.358164 5.709037 9.847518 0.000000 11 C 2.203397 1.322046 5.621569 11.239009 2.086615 12 C 2.430500 3.595007 3.343635 9.958968 3.466765 13 C 3.268438 4.342374 2.936232 9.932567 4.233659 14 C 4.599307 5.839092 2.466974 10.019210 5.691045 15 C 5.704440 6.833318 3.156328 10.327284 6.707234 16 C 4.710475 6.397716 1.304290 8.879952 5.968033 17 C 5.996137 8.001299 2.305012 7.760184 7.316604 18 C 5.206868 7.320618 1.376171 6.856121 6.511077 19 C 8.152249 10.289605 6.471216 1.163350 9.004936 20 C 5.574351 7.804108 2.454857 5.389467 6.796827 21 C 6.461360 8.718343 3.724411 4.831537 7.647337 22 C 7.174225 9.428685 4.867731 3.509043 8.249709 23 C 7.105849 9.309493 5.075063 2.592283 8.080130 24 C 6.307349 8.456519 4.238822 3.509303 7.275952 25 C 5.491218 7.665109 2.858261 4.832204 6.594063 26 C 3.957197 4.230316 4.394356 11.253173 4.541241 27 C 4.285944 4.257660 5.157055 11.402375 4.592368 28 C 5.350056 4.781161 6.511977 12.711333 5.402343 29 C 6.050698 5.253987 7.185975 13.809654 6.094412 30 C 5.822863 5.227432 6.663072 13.695302 6.055174 31 C 4.846005 4.735325 5.331352 12.482859 5.328978 32 H 2.100625 2.150666 6.334721 9.547787 1.081667 33 H 3.230928 2.150416 6.103818 12.181877 3.146738 34 H 3.243109 4.991759 1.871848 8.084178 4.357723 35 H 5.084458 6.085146 3.317763 10.924887 6.118963 36 H 6.860065 8.892976 3.349007 7.722101 8.169885 37 H 6.823495 9.041548 4.066005 5.637484 8.039294 38 H 7.994578 10.235006 5.828121 3.490093 9.041236 39 H 6.579944 8.606271 4.881068 3.490952 7.420827 40 H 5.109725 7.161980 2.511451 5.648263 6.180053 41 H 4.072213 4.329049 4.902320 10.586741 4.387556 42 H 6.987843 5.959517 8.262293 14.807528 6.901840 43 H 6.627976 5.917314 7.425744 14.614051 6.839250 44 H 3.262675 3.967539 4.052634 10.891571 4.125049 45 H 2.527350 4.201094 2.745519 9.134498 3.762616 46 H 5.591153 6.853123 2.959128 9.580191 6.575815 47 H 6.617723 7.836888 3.472848 10.541530 7.685003 48 H 6.028967 6.810029 4.157516 11.270941 6.880150 11 12 13 14 15 11 C 0.000000 12 C 2.515771 0.000000 13 C 3.324616 1.554222 0.000000 14 C 4.741729 2.544916 1.562860 0.000000 15 C 5.811136 3.913761 2.553552 1.532997 0.000000 16 C 5.413850 2.953154 2.505731 1.501884 2.481028 17 C 7.162727 4.732639 4.781303 3.914689 4.691838 18 C 6.619501 4.331707 4.226564 3.661955 4.345263 19 C 10.280803 8.883315 8.850639 8.888965 9.227989 20 C 7.321053 5.299351 5.225551 4.916097 5.463665 21 C 8.295332 6.323323 6.462107 6.129650 6.763729 22 C 9.166612 7.399341 7.522797 7.323878 7.871944 23 C 9.169366 7.597786 7.555068 7.514600 7.902861 24 C 8.297954 6.772604 6.532879 6.569563 6.831072 25 C 7.331669 5.582473 5.284246 5.209774 5.523475 26 C 3.187087 2.502826 1.520208 2.534755 3.001389 27 C 3.557521 3.558767 2.529382 3.631769 3.688125 28 C 4.185426 4.691580 3.804259 4.784191 4.697675 29 C 4.494128 5.048808 4.347020 5.135728 5.138162 30 C 4.200508 4.366725 3.844402 4.425718 4.666244 31 C 3.551868 3.092124 2.557076 3.118734 3.625090 32 H 3.131246 4.454038 5.157540 6.595830 7.552595 33 H 1.080664 2.847597 3.526526 4.801367 5.821339 34 H 4.364746 2.663511 1.921354 2.472135 3.048942 35 H 4.863025 2.745063 2.170143 1.093044 2.158205 36 H 8.081083 5.685935 5.840125 4.953267 5.697654 37 H 8.534818 6.468573 6.753666 6.299220 7.052476 38 H 9.998036 8.254005 8.482715 8.257840 8.857733 39 H 8.554664 7.242238 6.880378 7.045074 7.164539 40 H 6.798190 5.117216 4.578734 4.582193 4.735979 41 H 3.863776 3.802598 2.722959 3.875162 3.838175 42 H 5.318133 6.093955 5.431341 6.189487 6.109496 43 H 4.863879 5.049452 4.694523 5.099557 5.379638 44 H 2.727865 1.090508 2.193506 2.811138 4.225809 45 H 3.309894 1.091115 2.181702 2.753214 4.188191 46 H 5.988419 4.210902 2.772399 2.166508 1.092399 47 H 6.772869 4.711506 3.507575 2.172276 1.092945 48 H 5.768975 4.233587 2.815855 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726415 6.610153 5.692775 0.000000 20 C 3.590448 2.535615 1.466761 4.226117 0.000000 21 C 4.716929 3.032160 2.500745 3.716796 1.403202 22 C 5.971900 4.410159 3.771767 2.451249 2.424116 23 C 6.314502 5.205639 4.263852 1.428932 2.797185 24 C 5.532192 4.942879 3.760028 2.451194 2.424734 25 C 4.148585 3.760438 2.481919 3.717147 1.402993 26 C 3.850544 6.217396 5.715598 10.202032 6.705089 27 C 4.868773 7.214292 6.515893 10.419008 7.308430 28 C 6.129091 8.515550 7.875195 11.751059 8.693012 29 C 6.577132 8.977060 8.523961 12.809242 9.494925 30 C 5.864791 8.201907 7.933824 12.641620 9.044845 31 C 4.514013 6.830177 6.574584 11.406407 7.713089 32 H 6.758714 7.926876 7.031305 8.800950 7.105719 33 H 5.676863 7.564049 7.156355 11.193142 8.008731 34 H 2.412580 4.131548 3.108343 7.020823 3.706416 35 H 2.121051 4.272452 4.332268 9.781110 5.694181 36 H 3.491442 1.081058 2.215522 6.611645 2.942264 37 H 4.824479 2.746881 2.727973 4.584402 2.163215 38 H 6.862376 5.077626 4.648240 2.673125 3.409001 39 H 6.175216 5.882383 4.631249 2.673440 3.409764 40 H 3.766963 4.026881 2.681387 4.593311 2.152999 41 H 4.889192 7.110242 6.236238 9.646785 6.839686 42 H 7.644924 10.048578 9.603925 13.824362 10.567539 43 H 6.510092 8.765731 8.639058 13.542077 9.826074 44 H 3.359279 5.080062 4.953186 9.799768 6.063417 45 H 2.559115 3.872549 3.486213 8.044696 4.415631 46 H 2.756284 4.797753 4.168790 8.517905 5.050191 47 H 2.702930 4.532663 4.420975 9.432968 5.596819 48 H 3.435156 5.726838 5.396879 10.189248 6.502773 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967979 8.999643 8.949174 7.849386 6.649528 27 C 8.626950 9.520547 9.268554 8.057352 6.989104 28 C 10.013247 10.904849 10.627426 9.395436 8.354285 29 C 10.780189 11.772927 11.622210 10.444001 9.319457 30 C 10.267463 11.363564 11.376841 10.291307 9.073639 31 C 8.911901 10.034653 10.110749 9.076578 7.823970 32 H 7.865393 8.297429 8.020978 7.270822 6.783075 33 H 9.012763 9.970620 10.030392 9.139849 8.091164 34 H 5.029806 5.920528 5.767948 4.661176 3.470787 35 H 6.797959 8.064102 8.383658 7.524502 6.151328 36 H 2.940043 4.261536 5.278861 5.290431 4.290539 37 H 1.085433 2.135515 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144949 1.084694 41 H 8.174255 8.951522 8.567816 7.305554 6.341030 42 H 11.858755 12.839032 12.658810 11.460789 10.359800 43 H 11.003320 12.152300 12.248383 11.207899 9.956661 44 H 7.008992 8.164328 8.484998 7.726778 6.498036 45 H 5.334387 6.431918 6.740068 6.042502 4.861856 46 H 6.414692 7.393625 7.255641 6.089195 4.861872 47 H 6.811100 7.960422 8.092335 7.110068 5.798249 48 H 7.818068 8.910433 8.888892 7.764423 6.488265 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507293 5.412219 6.187538 6.972840 7.047366 33 H 3.029400 3.508781 3.876232 3.858900 3.416969 34 H 3.192586 3.612350 4.998959 5.878807 5.632094 35 H 2.761867 4.048081 5.009123 5.062322 4.101982 36 H 7.271815 8.289961 9.586953 10.019028 9.199574 37 H 8.272367 9.073386 10.446771 11.099634 10.461949 38 H 9.975263 10.539592 11.924883 12.764241 12.310583 39 H 8.075249 8.096817 9.378970 10.520015 10.510152 40 H 5.840289 6.067374 7.410399 8.422123 8.265131 41 H 2.147221 1.082981 2.149436 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383488 2.165420 1.084906 44 H 2.739430 3.977596 4.907965 4.960371 4.030944 45 H 3.453173 4.465099 5.683946 6.108620 5.413809 46 H 3.330033 3.685489 4.786077 5.491232 5.257724 47 H 4.009206 4.748954 5.679608 6.002463 5.433545 48 H 2.665091 3.207624 3.966940 4.283530 3.885934 31 32 33 34 35 31 C 0.000000 32 H 6.363727 0.000000 33 H 2.966033 4.162851 0.000000 34 H 4.428285 4.985623 4.936300 0.000000 35 H 2.822195 7.099961 4.713786 3.478326 0.000000 36 H 7.829355 8.731974 8.488230 5.171440 5.219358 37 H 9.082497 8.325767 9.186866 5.558688 6.815444 38 H 10.966880 9.046330 10.806829 6.942789 8.936766 39 H 9.374284 7.323938 9.421137 4.961532 8.060668 40 H 7.073769 6.435774 7.515805 2.703041 5.604243 41 H 3.371248 5.057611 4.094056 3.176230 4.531426 42 H 3.392061 7.729936 4.620951 6.934222 6.071508 43 H 2.137773 7.851808 3.940330 6.552803 4.572822 44 H 2.797357 5.163322 2.684255 3.641853 2.564915 45 H 4.096416 4.613592 3.793028 2.552824 3.055636 46 H 4.260105 7.310223 6.158656 2.615572 3.063796 47 H 4.433335 8.529887 6.745866 3.862378 2.517328 48 H 3.079622 7.764998 5.621530 3.717258 2.482363 36 37 38 39 40 36 H 0.000000 37 H 2.324846 0.000000 38 H 4.726962 2.462525 0.000000 39 H 6.304209 4.963924 4.307898 0.000000 40 H 4.757361 4.302272 4.962781 2.477741 0.000000 41 H 8.185447 8.731999 9.991581 7.243203 5.377436 42 H 11.087161 12.184157 13.834829 11.494570 9.442842 43 H 9.714937 11.114604 13.068615 11.478517 9.188233 44 H 5.965971 7.011592 8.965289 8.253403 6.074683 45 H 4.771307 5.428328 7.243973 6.627382 4.575212 46 H 5.813990 6.860847 8.424720 6.308650 3.967742 47 H 5.432688 7.011837 8.900467 7.515355 5.117007 48 H 6.732076 8.111633 9.907423 8.018039 5.634603 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465626 5.956985 4.509840 0.000000 45 H 4.539660 7.164247 6.067672 1.773165 0.000000 46 H 3.523837 6.455145 6.092755 4.758794 4.400551 47 H 4.916976 6.925708 6.014405 4.911379 4.844924 48 H 3.563085 5.188413 4.586176 4.420201 4.745670 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327057 0.0737501 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8659841960 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8115777455 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= -0.000018 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3119. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3119. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2428 95. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000148 -0.000003066 -0.000001880 2 9 -0.000000469 -0.000001621 -0.000000964 3 9 0.000002167 0.000002627 0.000001257 4 8 0.000000645 0.000000781 0.000000191 5 7 -0.000002291 0.000001071 0.000000750 6 7 -0.000001899 0.000001173 0.000001333 7 7 -0.000003074 0.000002192 0.000002016 8 7 0.000000392 -0.000000897 -0.000000661 9 7 0.000000041 0.000002022 0.000001157 10 6 -0.000002692 0.000002340 0.000001949 11 6 -0.000002166 0.000001006 0.000000980 12 6 -0.000001561 -0.000000541 0.000000013 13 6 0.000000257 -0.000000075 -0.000000173 14 6 0.000000732 -0.000001362 -0.000000890 15 6 0.000002327 -0.000001042 -0.000001048 16 6 0.000000282 -0.000001603 -0.000001186 17 6 -0.000000433 -0.000002481 -0.000001641 18 6 0.000000021 -0.000001430 -0.000000747 19 6 0.000000367 0.000001255 0.000001083 20 6 0.000000044 -0.000000686 -0.000000348 21 6 -0.000000713 -0.000001004 -0.000000686 22 6 -0.000000616 -0.000000394 -0.000000138 23 6 -0.000000129 0.000000798 0.000000416 24 6 0.000000784 0.000001097 0.000000447 25 6 0.000000736 0.000000384 0.000000133 26 6 0.000000480 0.000000205 0.000000087 27 6 0.000001285 0.000001252 0.000000511 28 6 0.000001331 0.000001587 0.000000884 29 6 0.000001158 0.000000868 0.000000308 30 6 0.000000533 -0.000000240 -0.000000262 31 6 0.000000027 -0.000000487 -0.000000308 32 1 -0.000003017 0.000003066 0.000002476 33 1 -0.000002283 0.000000668 0.000000904 34 1 0.000000580 0.000000356 0.000000331 35 1 0.000000326 -0.000001964 -0.000001338 36 1 -0.000000631 -0.000003157 -0.000001866 37 1 -0.000001287 -0.000001857 -0.000000968 38 1 -0.000001209 -0.000000672 -0.000000195 39 1 0.000001385 0.000001897 0.000001001 40 1 0.000001316 0.000000702 0.000000189 41 1 0.000001447 0.000001842 0.000000919 42 1 0.000001353 0.000001139 0.000000507 43 1 0.000000140 -0.000000820 -0.000000546 44 1 -0.000001846 -0.000000995 -0.000000394 45 1 -0.000001711 -0.000000579 -0.000000014 46 1 0.000002707 -0.000000439 -0.000000766 47 1 0.000002714 -0.000001958 -0.000001732 48 1 0.000002601 -0.000000961 -0.000001091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003157 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000307 RMS 0.000000055 Search for a local minimum. Step number 54 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 54 DE= -1.27D-11 DEPred=-1.02D-11 R= 1.25D+00 Trust test= 1.25D+00 RLast= 7.20D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00232 0.00303 0.00344 0.00499 0.00636 Eigenvalues --- 0.00876 0.00969 0.01525 0.01602 0.01655 Eigenvalues --- 0.01811 0.01902 0.02044 0.02064 0.02125 Eigenvalues --- 0.02138 0.02154 0.02170 0.02181 0.02192 Eigenvalues --- 0.02197 0.02205 0.02216 0.02226 0.02235 Eigenvalues --- 0.02239 0.02241 0.02287 0.02291 0.02427 Eigenvalues --- 0.02491 0.02583 0.02936 0.03312 0.04684 Eigenvalues --- 0.04770 0.04917 0.05253 0.05467 0.05554 Eigenvalues --- 0.05635 0.06053 0.06107 0.06720 0.07233 Eigenvalues --- 0.07259 0.08455 0.08494 0.09355 0.12678 Eigenvalues --- 0.15085 0.15653 0.15744 0.15908 0.15986 Eigenvalues --- 0.15998 0.16001 0.16004 0.16007 0.16018 Eigenvalues --- 0.16025 0.16093 0.16156 0.16962 0.18537 Eigenvalues --- 0.19218 0.20672 0.21218 0.22007 0.22136 Eigenvalues --- 0.22575 0.22960 0.23377 0.23687 0.23970 Eigenvalues --- 0.24342 0.24740 0.24958 0.24980 0.25038 Eigenvalues --- 0.25245 0.25391 0.25831 0.26076 0.26948 Eigenvalues --- 0.27849 0.29278 0.29680 0.30184 0.30573 Eigenvalues --- 0.31871 0.33580 0.34383 0.34461 0.34584 Eigenvalues --- 0.34608 0.34808 0.34893 0.34973 0.35298 Eigenvalues --- 0.35362 0.35389 0.35417 0.35431 0.35458 Eigenvalues --- 0.35654 0.35916 0.35996 0.36646 0.37219 Eigenvalues --- 0.40938 0.41410 0.42169 0.42307 0.42781 Eigenvalues --- 0.42963 0.43775 0.45374 0.46191 0.46486 Eigenvalues --- 0.46804 0.46960 0.47159 0.47320 0.47776 Eigenvalues --- 0.48220 0.48343 0.49528 0.51610 0.52227 Eigenvalues --- 0.52916 0.54220 0.54780 0.56167 0.59388 Eigenvalues --- 0.63851 0.67543 1.25864 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-5.44196631D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32067840D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002408 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 -0.00000 0.00000 -0.00000 -0.00000 3.27922 R2 3.24077 -0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R4 2.54428 0.00000 0.00000 0.00000 0.00000 2.54429 R5 2.65515 0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.84976 0.00000 0.00000 0.00000 0.00000 1.84976 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54119 -0.00000 0.00000 -0.00000 -0.00000 2.54119 R9 2.72580 0.00000 0.00000 0.00000 0.00000 2.72580 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49830 -0.00000 0.00000 -0.00000 -0.00000 2.49830 R13 2.46475 0.00000 0.00000 0.00000 0.00000 2.46475 R14 2.60059 0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06555 0.00000 0.00000 -0.00000 -0.00000 2.06555 R26 2.06433 0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70029 0.00000 0.00000 0.00000 0.00000 2.70029 R33 2.65167 -0.00000 0.00000 -0.00000 -0.00000 2.65167 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65140 -0.00000 0.00000 -0.00000 -0.00000 2.65140 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64971 0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 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 1.56443 0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85047 0.00000 0.00000 0.00000 0.00000 1.85047 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11243 0.00000 0.00000 0.00000 0.00000 2.11243 A5 2.25108 -0.00000 0.00000 -0.00000 -0.00000 2.25108 A6 1.78642 -0.00000 0.00000 -0.00000 -0.00000 1.78642 A7 1.78448 0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96125 0.00000 0.00000 -0.00000 -0.00000 1.96125 A9 2.01067 -0.00000 0.00000 0.00000 0.00000 2.01067 A10 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15103 -0.00000 0.00000 -0.00000 -0.00000 2.15103 A12 1.92756 0.00000 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 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90267 -0.00000 0.00000 -0.00000 -0.00000 1.90267 A17 1.86640 -0.00000 0.00000 0.00000 0.00000 1.86640 A18 1.93475 -0.00000 0.00000 -0.00000 -0.00000 1.93475 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89779 0.00000 0.00000 0.00000 0.00000 1.89779 A21 1.91674 0.00000 0.00000 0.00000 0.00000 1.91674 A22 1.93029 0.00000 0.00000 -0.00000 -0.00000 1.93029 A23 1.87349 -0.00000 0.00000 0.00000 0.00000 1.87349 A24 1.91044 -0.00000 0.00000 -0.00000 -0.00000 1.91044 A25 1.90219 0.00000 0.00000 -0.00000 -0.00000 1.90219 A26 1.93023 0.00000 0.00000 0.00000 0.00000 1.93024 A27 1.93973 0.00000 0.00000 -0.00000 -0.00000 1.93973 A28 1.91418 -0.00000 0.00000 -0.00000 -0.00000 1.91418 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91405 0.00000 0.00000 0.00000 0.00000 1.91406 A31 1.90935 0.00000 0.00000 0.00000 0.00000 1.90935 A32 1.89582 -0.00000 0.00000 0.00000 0.00000 1.89583 A33 1.92139 0.00000 0.00000 0.00000 0.00000 1.92139 A34 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A35 1.92829 -0.00000 0.00000 -0.00000 -0.00000 1.92829 A36 1.89764 -0.00000 0.00000 -0.00000 -0.00000 1.89764 A37 1.89452 -0.00000 0.00000 -0.00000 -0.00000 1.89452 A38 1.89240 -0.00000 0.00000 -0.00000 -0.00000 1.89240 A39 1.98203 -0.00000 0.00000 0.00000 0.00000 1.98203 A40 2.15581 0.00000 0.00000 0.00000 0.00000 2.15582 A41 2.14534 0.00000 0.00000 -0.00000 -0.00000 2.14534 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10815 0.00000 0.00000 0.00000 0.00000 2.10815 A44 2.24822 -0.00000 0.00000 -0.00000 -0.00000 2.24822 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08372 -0.00000 0.00000 -0.00000 -0.00000 2.08372 A47 2.20894 0.00000 0.00000 -0.00000 -0.00000 2.20894 A48 2.11562 -0.00000 0.00000 -0.00000 -0.00000 2.11562 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07813 0.00000 0.00000 0.00000 0.00000 2.07813 A51 2.10696 0.00000 0.00000 -0.00000 -0.00000 2.10696 A52 2.09791 -0.00000 0.00000 -0.00000 -0.00000 2.09791 A53 2.07814 0.00000 0.00000 0.00000 0.00000 2.07814 A54 2.08860 0.00000 0.00000 -0.00000 -0.00000 2.08860 A55 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A56 2.09302 -0.00000 0.00000 0.00000 0.00000 2.09302 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09348 -0.00000 0.00000 -0.00000 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3.13079 0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.534531D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995438 7.984308 6.706316 2 9 0 -2.014304 10.796731 2.824209 3 9 0 2.463742 9.476364 0.054281 4 8 0 1.049217 8.394196 4.507369 5 7 0 1.083031 11.160039 5.095510 6 7 0 2.108694 10.875579 5.924542 7 7 0 2.700846 12.490062 4.453927 8 7 0 -0.529431 7.361493 6.476602 9 7 0 3.814981 4.264217 11.912591 10 6 0 3.051095 11.700002 5.501658 11 6 0 1.454055 12.115005 4.224474 12 6 0 -0.144470 10.404107 5.144607 13 6 0 -0.084088 9.167660 4.204842 14 6 0 -1.387651 8.322015 4.372603 15 6 0 -1.376619 7.099750 3.447387 16 6 0 -1.519681 7.874236 5.800089 17 6 0 -2.201412 7.296729 8.061962 18 6 0 -0.888167 7.035722 7.764634 19 6 0 3.016083 4.736442 11.211058 20 6 0 0.111763 6.450623 8.664182 21 6 0 -0.089848 6.417319 10.052426 22 6 0 0.857276 5.852861 10.892013 23 6 0 2.034525 5.316012 10.349378 24 6 0 2.251840 5.351008 8.964595 25 6 0 1.295137 5.914774 8.134199 26 6 0 0.062859 9.644520 2.768860 27 6 0 1.203652 9.323512 2.033390 28 6 0 1.350574 9.800497 0.738772 29 6 0 0.394181 10.599687 0.128429 30 6 0 -0.749343 10.926286 0.851620 31 6 0 -0.894015 10.448219 2.145030 32 1 0 4.024358 11.736150 5.972248 33 1 0 0.792769 12.501750 3.462265 34 1 0 0.850017 7.941963 5.352326 35 1 0 -2.242497 8.956738 4.125399 36 1 0 -2.739542 7.104426 8.979634 37 1 0 -0.985660 6.851898 10.484659 38 1 0 0.697502 5.832438 11.965098 39 1 0 3.163798 4.934601 8.549068 40 1 0 1.454542 5.937012 7.061512 41 1 0 1.972611 8.706134 2.481044 42 1 0 0.543390 10.955661 -0.885226 43 1 0 -1.529822 11.547836 0.425534 44 1 0 -0.974931 11.057085 4.874123 45 1 0 -0.276425 10.078950 6.177755 46 1 0 -0.498363 6.482900 3.651092 47 1 0 -2.273721 6.494753 3.601387 48 1 0 -1.346463 7.412743 2.400484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893169 0.000000 3 F 8.733753 5.428514 0.000000 4 O 4.621970 4.241504 4.796036 0.000000 5 N 5.414229 3.858015 5.491367 2.827886 0.000000 6 N 5.918005 5.159204 6.045149 3.047644 1.349147 7 N 7.604126 5.268395 5.338116 4.416656 2.190415 8 N 2.553793 5.229310 7.394456 2.726992 4.351597 9 N 9.344847 12.619548 13.023511 8.918716 10.074151 10 C 7.198482 5.800249 5.912992 3.990548 2.080815 11 C 6.558977 3.965867 5.037103 3.753444 1.344738 12 C 4.052453 3.005774 5.794386 2.422953 1.442429 13 C 4.016671 2.878498 4.879948 1.405044 2.474880 14 C 2.853987 2.985705 5.900310 2.441658 3.831611 15 C 3.744814 3.802981 5.648879 2.946834 5.025150 16 C 1.735287 4.200177 7.172781 2.922451 4.250534 17 C 1.714940 6.302308 9.520369 4.940259 5.874740 18 C 2.541740 6.310402 8.754518 4.026001 5.293376 19 C 8.184113 11.505265 12.134480 7.885884 9.077401 20 C 3.979965 7.583805 9.424294 4.683524 5.988104 21 C 4.700464 8.667751 10.762968 5.996096 6.959889 22 C 6.075074 9.888239 11.539798 6.874511 7.862350 23 C 6.759602 10.151821 11.112236 6.676460 7.915878 24 C 6.290311 9.249877 9.821261 5.529391 7.076778 25 C 4.973012 7.936113 8.907056 4.400217 6.065594 26 C 5.254811 2.375976 3.627872 2.357673 2.958182 27 C 6.423555 3.626433 2.351183 2.647272 3.572669 28 C 7.602496 4.082148 1.346378 4.033711 4.571772 29 C 7.848459 3.620339 2.355936 4.946551 5.045829 30 C 6.926589 2.346916 3.614131 4.796957 4.628480 31 C 5.593940 1.355652 4.073115 3.684536 3.622255 32 H 7.993292 6.874452 6.524147 4.708077 3.122816 33 H 6.729165 3.345723 4.853810 4.246176 2.133525 34 H 4.077082 4.769214 5.746980 0.978850 3.236705 35 H 2.858963 2.265114 6.244413 3.361210 4.105457 36 H 2.451050 7.214453 10.600103 6.001613 6.793120 37 H 4.426899 8.677690 11.295087 6.499801 7.202950 38 H 6.776661 10.749602 12.580357 7.893290 8.701908 39 H 7.115660 9.692848 9.658110 5.724996 7.417057 40 H 4.911201 7.321509 7.914972 3.567308 5.593138 41 H 6.561667 4.514848 2.592999 2.248545 3.694379 42 H 8.887280 4.508544 2.599758 5.991413 6.008509 43 H 7.368513 2.559790 4.514131 5.766997 5.365264 44 H 4.108691 2.313056 6.128135 3.364916 2.072394 45 H 3.472741 3.844697 6.735619 2.717703 2.046492 46 H 4.221848 4.646607 5.538225 2.604086 5.144198 47 H 3.518556 4.379306 6.626879 3.933269 5.938441 48 H 4.646073 3.475188 4.927561 3.337887 5.216112 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428688 6.389688 0.000000 9 N 9.081754 11.159637 7.616889 0.000000 10 C 1.321598 1.358164 5.709057 9.847562 0.000000 11 C 2.203397 1.322046 5.621580 11.239038 2.086615 12 C 2.430501 3.595007 3.343636 9.958971 3.466766 13 C 3.268432 4.342379 2.936233 9.932567 4.233658 14 C 4.599308 5.839095 2.466973 10.019207 5.691047 15 C 5.704436 6.833323 3.156324 10.327276 6.707235 16 C 4.710484 6.397722 1.304290 8.879951 5.968043 17 C 5.996145 8.001298 2.305012 7.760184 7.316611 18 C 5.206882 7.320630 1.376171 6.856120 6.511094 19 C 8.152276 10.289646 6.471215 1.163350 9.004978 20 C 5.574371 7.804129 2.454857 5.389467 6.796853 21 C 6.461355 8.718336 3.724408 4.831537 7.647336 22 C 7.174226 9.428687 4.867728 3.509044 8.249716 23 C 7.105876 9.309528 5.075062 2.592283 8.080169 24 C 6.307401 8.456585 4.238823 3.509303 7.276020 25 C 5.491270 7.665170 2.858263 4.832204 6.594128 26 C 3.957180 4.230311 4.394356 11.253172 4.541226 27 C 4.285916 4.257655 5.157056 11.402373 4.592345 28 C 5.350024 4.781148 6.511978 12.711331 5.402312 29 C 6.050669 5.253965 7.185976 13.809653 6.094380 30 C 5.822841 5.227410 6.663072 13.695302 6.055148 31 C 4.845989 4.735310 5.331352 12.482859 5.328959 32 H 2.100625 2.150666 6.334744 9.547843 1.081667 33 H 3.230928 2.150416 6.103825 12.181902 3.146738 34 H 3.243116 4.991782 1.871849 8.084176 4.357740 35 H 5.084459 6.085141 3.317764 10.924886 6.118962 36 H 6.860072 8.892970 3.349006 7.722098 8.169890 37 H 6.823468 9.041513 4.066000 5.637485 8.039266 38 H 7.994565 10.234991 5.828118 3.490093 9.041226 39 H 6.580016 8.606364 4.881071 3.490951 7.420920 40 H 5.109801 7.162069 2.511456 5.648264 6.180144 41 H 4.072185 4.329053 4.902322 10.586738 4.387537 42 H 6.987812 5.959493 8.262293 14.807526 6.901805 43 H 6.627957 5.917287 7.425744 14.614051 6.839224 44 H 3.262678 3.967534 4.052630 10.891572 4.125049 45 H 2.527356 4.201094 2.745522 9.134499 3.762620 46 H 5.591149 6.853136 2.959122 9.580180 6.575819 47 H 6.617723 7.836892 3.472845 10.541522 7.685006 48 H 6.028957 6.810029 4.157512 11.270931 6.880144 11 12 13 14 15 11 C 0.000000 12 C 2.515770 0.000000 13 C 3.324622 1.554222 0.000000 14 C 4.741730 2.544915 1.562861 0.000000 15 C 5.811141 3.913761 2.553552 1.532996 0.000000 16 C 5.413851 2.953152 2.505730 1.501884 2.481029 17 C 7.162718 4.732628 4.781299 3.914689 4.691842 18 C 6.619505 4.331702 4.226562 3.661954 4.345263 19 C 10.280830 8.883318 8.850639 8.888963 9.227981 20 C 7.321064 5.299349 5.225549 4.916096 5.463662 21 C 8.295317 6.323302 6.462093 6.129645 6.763729 22 C 9.166606 7.399325 7.522786 7.323873 7.871942 23 C 9.169389 7.597787 7.555067 7.514598 7.902854 24 C 8.298004 6.772623 6.532889 6.569564 6.831061 25 C 7.331716 5.582494 5.284257 5.209776 5.523464 26 C 3.187088 2.502825 1.520208 2.534756 3.001392 27 C 3.557525 3.558763 2.529382 3.631772 3.688130 28 C 4.185425 4.691577 3.804258 4.784194 4.697681 29 C 4.494119 5.048806 4.347020 5.135730 5.138168 30 C 4.200495 4.366724 3.844402 4.425718 4.666247 31 C 3.551858 3.092123 2.557076 3.118734 3.625091 32 H 3.131246 4.454038 5.157538 6.595834 7.552594 33 H 1.080664 2.847596 3.526536 4.801368 5.821346 34 H 4.364767 2.663513 1.921355 2.472135 3.048938 35 H 4.863019 2.745064 2.170144 1.093044 2.158205 36 H 8.081070 5.685923 5.840120 4.953268 5.697660 37 H 8.534777 6.468535 6.753643 6.299212 7.052480 38 H 9.998014 8.253979 8.482698 8.257835 8.857734 39 H 8.554737 7.242271 6.880396 7.045077 7.164524 40 H 6.798263 5.117255 4.578759 4.582197 4.735962 41 H 3.863787 3.802594 2.722958 3.875165 3.838181 42 H 5.318122 6.093952 5.431341 6.189489 6.109502 43 H 4.863861 5.049452 4.694523 5.099557 5.379641 44 H 2.727859 1.090508 2.193505 2.811133 4.225805 45 H 3.309892 1.091115 2.181703 2.753219 4.188193 46 H 5.988431 4.210902 2.772400 2.166508 1.092399 47 H 6.772871 4.711506 3.507575 2.172276 1.092945 48 H 5.768977 4.233586 2.815853 2.172032 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726415 6.610153 5.692775 0.000000 20 C 3.590448 2.535614 1.466761 4.226117 0.000000 21 C 4.716927 3.032163 2.500745 3.716797 1.403202 22 C 5.971898 4.410160 3.771767 2.451250 2.424116 23 C 6.314501 5.205638 4.263851 1.428933 2.797184 24 C 5.532192 4.942876 3.760028 2.451194 2.424733 25 C 4.148585 3.760435 2.481918 3.717147 1.402993 26 C 3.850544 6.217393 5.715596 10.202032 6.705087 27 C 4.868775 7.214291 6.515892 10.419007 7.308429 28 C 6.129093 8.515549 7.875194 11.751057 8.693011 29 C 6.577132 8.977058 8.523959 12.809241 9.494923 30 C 5.864791 8.201903 7.933821 12.641620 9.044843 31 C 4.514012 6.830173 6.574581 11.406407 7.713087 32 H 6.758727 7.926890 7.031328 8.801003 7.105752 33 H 5.676859 7.564032 7.156353 11.193164 8.008737 34 H 2.412581 4.131546 3.108341 7.020822 3.706415 35 H 2.121051 4.272452 4.332268 9.781110 5.694181 36 H 3.491443 1.081058 2.215521 6.611643 2.942262 37 H 4.824474 2.746887 2.727972 4.584403 2.163214 38 H 6.862374 5.077629 4.648240 2.673125 3.409001 39 H 6.175218 5.882380 4.631248 2.673439 3.409764 40 H 3.766965 4.026875 2.681385 4.593311 2.152999 41 H 4.889194 7.110242 6.236237 9.646783 6.839685 42 H 7.644925 10.048576 9.603924 13.824361 10.567538 43 H 6.510090 8.765727 8.639056 13.542077 9.826073 44 H 3.359270 5.080045 4.953175 9.799768 6.063411 45 H 2.559117 3.872540 3.486208 8.044696 4.415628 46 H 2.756283 4.797757 4.168788 8.517894 5.050185 47 H 2.702933 4.532673 4.420977 9.432962 5.596819 48 H 3.435156 5.726843 5.396878 10.189239 6.502770 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403059 0.000000 24 C 2.793546 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967966 8.999632 8.949173 7.849396 6.649539 27 C 8.626937 9.520536 9.268552 8.057363 6.989116 28 C 10.013234 10.904837 10.627424 9.395446 8.354296 29 C 10.780176 11.772915 11.622209 10.444010 9.319468 30 C 10.267451 11.363554 11.376840 10.291316 9.073649 31 C 8.911888 10.034642 10.110748 9.076587 7.823980 32 H 7.865400 8.297444 8.021027 7.270901 6.783148 33 H 9.012743 9.970609 10.030410 9.139893 8.091205 34 H 5.029794 5.920518 5.767947 4.661185 3.470799 35 H 6.797955 8.064100 8.383657 7.524504 6.151331 36 H 2.940048 4.261539 5.278858 5.290425 4.290532 37 H 1.085433 2.135516 3.390984 3.878747 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144950 1.084695 41 H 8.174243 8.951510 8.567814 7.305565 6.341043 42 H 11.858742 12.839020 12.658808 11.460798 10.359811 43 H 11.003307 12.152290 12.248382 11.207908 9.956671 44 H 7.008967 8.164308 8.484996 7.726793 6.498051 45 H 5.334363 6.431900 6.740068 6.042519 4.861876 46 H 6.414691 7.393622 7.255631 6.089180 4.861858 47 H 6.811109 7.960427 8.092330 7.110053 5.798234 48 H 7.818067 8.910430 8.888885 7.764411 6.488255 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507275 5.412191 6.187500 6.972801 7.047335 33 H 3.029413 3.508805 3.876253 3.858909 3.416967 34 H 3.192587 3.612350 4.998959 5.878807 5.632094 35 H 2.761867 4.048082 5.009125 5.062323 4.101982 36 H 7.271811 8.289960 9.586952 10.019026 9.199571 37 H 8.272344 9.073363 10.446748 11.099611 10.461927 38 H 9.975246 10.539574 11.924865 12.764223 12.310566 39 H 8.075268 8.096837 9.378990 10.520035 10.510169 40 H 5.840313 6.067400 7.410423 8.422145 8.265151 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383488 2.165420 1.084906 44 H 2.739431 3.977596 4.907965 4.960372 4.030946 45 H 3.453173 4.465095 5.683942 6.108618 5.413810 46 H 3.330037 3.685497 4.786086 5.491240 5.257729 47 H 4.009207 4.748960 5.679614 6.002467 5.433547 48 H 2.665092 3.207628 3.966946 4.283536 3.885938 31 32 33 34 35 31 C 0.000000 32 H 6.363706 0.000000 33 H 2.966031 4.162851 0.000000 34 H 4.428285 4.985639 4.936321 0.000000 35 H 2.822194 7.099961 4.713777 3.478326 0.000000 36 H 7.829350 8.731986 8.488209 5.171437 5.219359 37 H 9.082474 8.325746 9.186820 5.558669 6.815436 38 H 10.966864 9.046328 10.806802 6.942774 8.936762 39 H 9.374302 7.324045 9.421204 4.961549 8.060673 40 H 7.073790 6.435872 7.515870 2.703072 5.604248 41 H 3.371248 5.057585 4.094084 3.176230 4.531429 42 H 3.392062 7.729893 4.620959 6.934222 6.071509 43 H 2.137773 7.851778 3.940319 6.552803 4.572821 44 H 2.797359 5.163323 2.684244 3.641854 2.564911 45 H 4.096418 4.613598 3.793023 2.552825 3.055643 46 H 4.260108 7.310226 6.158672 2.615567 3.063796 47 H 4.433335 8.529890 6.745868 3.862375 2.517327 48 H 3.079623 7.764989 5.621537 3.717252 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324860 0.000000 38 H 4.726968 2.462526 0.000000 39 H 6.304201 4.963924 4.307898 0.000000 40 H 4.757351 4.302271 4.962782 2.477742 0.000000 41 H 8.185446 8.731977 9.991562 7.243224 5.377464 42 H 11.087159 12.184135 13.834810 11.494589 9.442863 43 H 9.714933 11.114582 13.068599 11.478534 9.188252 44 H 5.965952 7.011549 8.965260 8.253430 6.074714 45 H 4.771296 5.428287 7.243945 6.627412 4.575251 46 H 5.813995 6.860850 8.424719 6.308630 3.967719 47 H 5.432700 7.011854 8.900477 7.515333 5.116980 48 H 6.732083 8.111634 9.907421 8.018025 5.634589 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465625 5.956986 4.509843 0.000000 45 H 4.539654 7.164245 6.067674 1.773165 0.000000 46 H 3.523847 6.455154 6.092759 4.758791 4.400552 47 H 4.916982 6.925713 6.014405 4.911374 4.844928 48 H 3.563089 5.188419 4.586179 4.420198 4.745673 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327059 0.0737500 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8660646741 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8116581942 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= 0.000018 0.000007 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3044. 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 3.22D-15 for 3044. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 1278 220. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000311 -0.000002981 -0.000001836 2 9 -0.000000452 -0.000001589 -0.000000935 3 9 0.000002185 0.000002603 0.000001252 4 8 0.000000683 0.000000716 0.000000391 5 7 -0.000002002 0.000000625 0.000000833 6 7 -0.000002335 0.000001614 0.000001332 7 7 -0.000002610 0.000002138 0.000001767 8 7 0.000000317 -0.000000811 -0.000000698 9 7 0.000000112 0.000001979 0.000001215 10 6 -0.000002745 0.000002225 0.000001999 11 6 -0.000002591 0.000001101 0.000001301 12 6 -0.000001328 -0.000000356 -0.000000050 13 6 -0.000000026 -0.000000126 -0.000000161 14 6 0.000000812 -0.000001234 -0.000000990 15 6 0.000002256 -0.000001145 -0.000001135 16 6 0.000000557 -0.000001781 -0.000001031 17 6 -0.000000348 -0.000002560 -0.000001582 18 6 0.000000083 -0.000001406 -0.000000892 19 6 0.000000125 0.000001400 0.000000907 20 6 0.000000019 -0.000000656 -0.000000499 21 6 -0.000000697 -0.000001086 -0.000000564 22 6 -0.000000696 -0.000000377 -0.000000122 23 6 0.000000105 0.000000685 0.000000409 24 6 0.000000787 0.000001112 0.000000559 25 6 0.000000750 0.000000452 0.000000136 26 6 0.000000510 0.000000134 0.000000002 27 6 0.000001166 0.000001242 0.000000631 28 6 0.000001361 0.000001615 0.000000792 29 6 0.000001168 0.000000856 0.000000306 30 6 0.000000439 -0.000000226 -0.000000173 31 6 0.000000119 -0.000000544 -0.000000364 32 1 -0.000002977 0.000003064 0.000002484 33 1 -0.000002300 0.000000749 0.000000821 34 1 0.000000570 0.000000450 0.000000192 35 1 0.000000357 -0.000001978 -0.000001322 36 1 -0.000000730 -0.000003133 -0.000001870 37 1 -0.000001299 -0.000001913 -0.000000949 38 1 -0.000001239 -0.000000696 -0.000000207 39 1 0.000001386 0.000001947 0.000000984 40 1 0.000001349 0.000000707 0.000000233 41 1 0.000001452 0.000001846 0.000000905 42 1 0.000001360 0.000001143 0.000000482 43 1 0.000000151 -0.000000814 -0.000000549 44 1 -0.000001844 -0.000001018 -0.000000311 45 1 -0.000001691 -0.000000635 -0.000000138 46 1 0.000002716 -0.000000430 -0.000000756 47 1 0.000002729 -0.000001937 -0.000001720 48 1 0.000002596 -0.000000968 -0.000001080 ------------------------------------------------------------------- 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 0.000000165 RMS 0.000000036 Search for a local minimum. Step number 55 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 55 DE= -2.68D-11 DEPred=-1.53D-11 R= 1.75D+00 Trust test= 1.75D+00 RLast= 7.59D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00229 0.00284 0.00318 0.00442 0.00725 Eigenvalues --- 0.00868 0.00961 0.01513 0.01597 0.01656 Eigenvalues --- 0.01811 0.01902 0.02045 0.02064 0.02125 Eigenvalues --- 0.02138 0.02155 0.02170 0.02181 0.02192 Eigenvalues --- 0.02197 0.02205 0.02216 0.02226 0.02235 Eigenvalues --- 0.02239 0.02242 0.02288 0.02290 0.02436 Eigenvalues --- 0.02489 0.02574 0.02911 0.03330 0.04680 Eigenvalues --- 0.04772 0.04900 0.05256 0.05485 0.05561 Eigenvalues --- 0.05636 0.06061 0.06079 0.06743 0.07234 Eigenvalues --- 0.07326 0.08457 0.08503 0.09360 0.12714 Eigenvalues --- 0.15268 0.15686 0.15761 0.15920 0.15986 Eigenvalues --- 0.15998 0.16001 0.16004 0.16008 0.16018 Eigenvalues --- 0.16028 0.16092 0.16173 0.17049 0.18570 Eigenvalues --- 0.19319 0.20629 0.21229 0.22012 0.22128 Eigenvalues --- 0.22556 0.22955 0.23385 0.23687 0.23981 Eigenvalues --- 0.24347 0.24740 0.24951 0.24983 0.25049 Eigenvalues --- 0.25249 0.25382 0.25828 0.26070 0.27003 Eigenvalues --- 0.27842 0.29276 0.29687 0.30184 0.30597 Eigenvalues --- 0.31904 0.33574 0.34387 0.34459 0.34591 Eigenvalues --- 0.34607 0.34810 0.34897 0.34980 0.35299 Eigenvalues --- 0.35363 0.35389 0.35417 0.35431 0.35460 Eigenvalues --- 0.35654 0.35915 0.36005 0.36642 0.37236 Eigenvalues --- 0.40951 0.41419 0.42238 0.42304 0.42814 Eigenvalues --- 0.43008 0.43786 0.45374 0.46241 0.46517 Eigenvalues --- 0.46812 0.46989 0.47162 0.47352 0.47783 Eigenvalues --- 0.48229 0.48454 0.49524 0.51784 0.52314 Eigenvalues --- 0.52911 0.54233 0.54714 0.56175 0.59427 Eigenvalues --- 0.64064 0.67633 1.25881 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-3.02538110D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.29166298D-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 3.27922 0.00000 0.00000 0.00000 0.00000 3.27922 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56181 -0.00000 0.00000 0.00000 0.00000 2.56181 R4 2.54429 0.00000 0.00000 -0.00000 -0.00000 2.54428 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.84976 -0.00000 0.00000 -0.00000 -0.00000 1.84976 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54119 -0.00000 0.00000 0.00000 0.00000 2.54119 R9 2.72580 -0.00000 0.00000 -0.00000 -0.00000 2.72580 R10 2.49746 -0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49830 0.00000 0.00000 0.00000 0.00000 2.49830 R13 2.46475 -0.00000 0.00000 -0.00000 -0.00000 2.46475 R14 2.60059 -0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19841 -0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06076 0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 -0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70029 0.00000 0.00000 -0.00000 -0.00000 2.70029 R33 2.65167 0.00000 0.00000 0.00000 0.00000 2.65167 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61887 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.147955D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995442 7.984300 6.706314 2 9 0 -2.014303 10.796743 2.824212 3 9 0 2.463724 9.476347 0.054268 4 8 0 1.049214 8.394199 4.507366 5 7 0 1.083039 11.160033 5.095514 6 7 0 2.108689 10.875574 5.924563 7 7 0 2.700877 12.490030 4.453934 8 7 0 -0.529430 7.361501 6.476603 9 7 0 3.814989 4.264237 11.912594 10 6 0 3.051104 11.699981 5.501680 11 6 0 1.454084 12.114985 4.224471 12 6 0 -0.144468 10.404112 5.144605 13 6 0 -0.084091 9.167664 4.204840 14 6 0 -1.387654 8.322022 4.372604 15 6 0 -1.376629 7.099758 3.447387 16 6 0 -1.519682 7.874241 5.800090 17 6 0 -2.201415 7.296719 8.061958 18 6 0 -0.888168 7.035722 7.764633 19 6 0 3.016089 4.736459 11.211060 20 6 0 0.111763 6.450626 8.664182 21 6 0 -0.089865 6.417288 10.052422 22 6 0 0.857261 5.852834 10.892010 23 6 0 2.034530 5.316024 10.349379 24 6 0 2.251862 5.351053 8.964600 25 6 0 1.295157 5.914815 8.134203 26 6 0 0.062854 9.644522 2.768857 27 6 0 1.203642 9.323506 2.033382 28 6 0 1.350561 9.800487 0.738762 29 6 0 0.394169 10.599681 0.128423 30 6 0 -0.749350 10.926288 0.851618 31 6 0 -0.894019 10.448224 2.145029 32 1 0 4.024362 11.736124 5.972281 33 1 0 0.792812 12.501728 3.462249 34 1 0 0.850014 7.941969 5.352324 35 1 0 -2.242499 8.956747 4.125404 36 1 0 -2.739548 7.104412 8.979627 37 1 0 -0.985693 6.851836 10.484654 38 1 0 0.697473 5.832384 11.965092 39 1 0 3.163835 4.934676 8.549076 40 1 0 1.454576 5.937078 7.061519 41 1 0 1.972600 8.706125 2.481034 42 1 0 0.543377 10.955652 -0.885234 43 1 0 -1.529827 11.547841 0.425534 44 1 0 -0.974924 11.057096 4.874120 45 1 0 -0.276429 10.078954 6.177752 46 1 0 -0.498372 6.482906 3.651087 47 1 0 -2.273730 6.494761 3.601390 48 1 0 -1.346477 7.412751 2.400484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893177 0.000000 3 F 8.733751 5.428514 0.000000 4 O 4.621972 4.241504 4.796036 0.000000 5 N 5.414237 3.858021 5.491380 2.827879 0.000000 6 N 5.918003 5.159211 6.045185 3.047648 1.349147 7 N 7.604135 5.268410 5.338126 4.416637 2.190415 8 N 2.553793 5.229311 7.394454 2.726991 4.351587 9 N 9.344848 12.619547 13.023514 8.918717 10.074132 10 C 7.198482 5.800261 5.913025 3.990541 2.080815 11 C 6.558992 3.965879 5.037101 3.753424 1.344738 12 C 4.052465 3.005772 5.794390 2.422953 1.442429 13 C 4.016676 2.878498 4.879949 1.405044 2.474879 14 C 2.853986 2.985708 5.900306 2.441658 3.831610 15 C 3.744807 3.802982 5.648871 2.946837 5.025150 16 C 1.735287 4.200180 7.172778 2.922451 4.250532 17 C 1.714940 6.302314 9.520368 4.940261 5.874745 18 C 2.541740 6.310406 8.754517 4.026003 5.293373 19 C 8.184114 11.505264 12.134483 7.885885 9.077384 20 C 3.979966 7.583807 9.424295 4.683526 5.988095 21 C 4.700463 8.667763 10.762981 5.996110 6.959905 22 C 6.075074 9.888249 11.539810 6.874523 7.862360 23 C 6.759604 10.151821 11.112237 6.676461 7.915863 24 C 6.290313 9.249868 9.821250 5.529380 7.076738 25 C 4.973014 7.936104 8.907043 4.400203 6.065554 26 C 5.254815 2.375976 3.627872 2.357673 2.958189 27 C 6.423556 3.626432 2.351183 2.647273 3.572678 28 C 7.602496 4.082149 1.346378 4.033711 4.571785 29 C 7.848460 3.620339 2.355936 4.946552 5.045843 30 C 6.926593 2.346917 3.614131 4.796957 4.628492 31 C 5.593945 1.355652 4.073115 3.684536 3.622264 32 H 7.993287 6.874464 6.524191 4.708073 3.122816 33 H 6.729188 3.345738 4.853784 4.246151 2.133525 34 H 4.077084 4.769214 5.746980 0.978850 3.236694 35 H 2.858963 2.265117 6.244411 3.361210 4.105459 36 H 2.451049 7.214459 10.600102 6.001616 6.793127 37 H 4.426897 8.677712 11.295109 6.499823 7.202989 38 H 6.776659 10.749617 12.580376 7.893308 8.701932 39 H 7.115663 9.692832 9.658089 5.724975 7.416998 40 H 4.911206 7.321491 7.914947 3.567277 5.593074 41 H 6.561666 4.514848 2.592999 2.248546 3.694386 42 H 8.887281 4.508544 2.599758 5.991414 6.008523 43 H 7.368517 2.559790 4.514131 5.766997 5.365276 44 H 4.108711 2.313053 6.128136 3.364916 2.072396 45 H 3.472749 3.844692 6.735624 2.717704 2.046491 46 H 4.221842 4.646607 5.538213 2.604088 5.144196 47 H 3.518543 4.379310 6.626870 3.933270 5.938440 48 H 4.646065 3.475189 4.927554 3.337892 5.216115 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428672 6.389671 0.000000 9 N 9.081727 11.159594 7.616891 0.000000 10 C 1.321598 1.358164 5.709038 9.847519 0.000000 11 C 2.203397 1.322046 5.621569 11.239010 2.086615 12 C 2.430500 3.595007 3.343635 9.958968 3.466765 13 C 3.268439 4.342374 2.936232 9.932568 4.233659 14 C 4.599307 5.839092 2.466974 10.019210 5.691045 15 C 5.704440 6.833318 3.156328 10.327285 6.707234 16 C 4.710475 6.397716 1.304290 8.879952 5.968034 17 C 5.996137 8.001300 2.305012 7.760185 7.316604 18 C 5.206868 7.320619 1.376171 6.856121 6.511078 19 C 8.152249 10.289606 6.471216 1.163350 9.004937 20 C 5.574352 7.804109 2.454857 5.389468 6.796828 21 C 6.461361 8.718344 3.724411 4.831537 7.647339 22 C 7.174226 9.428686 4.867731 3.509043 8.249711 23 C 7.105850 9.309493 5.075063 2.592283 8.080131 24 C 6.307349 8.456519 4.238822 3.509303 7.275953 25 C 5.491219 7.665109 2.858261 4.832204 6.594064 26 C 3.957197 4.230315 4.394356 11.253173 4.541241 27 C 4.285944 4.257659 5.157055 11.402375 4.592367 28 C 5.350056 4.781161 6.511976 12.711333 5.402343 29 C 6.050697 5.253986 7.185975 13.809654 6.094412 30 C 5.822863 5.227431 6.663072 13.695303 6.055174 31 C 4.846005 4.735324 5.331352 12.482860 5.328977 32 H 2.100625 2.150666 6.334721 9.547788 1.081667 33 H 3.230928 2.150416 6.103817 12.181878 3.146738 34 H 3.243110 4.991759 1.871848 8.084178 4.357724 35 H 5.084458 6.085146 3.317763 10.924887 6.118963 36 H 6.860065 8.892976 3.349007 7.722101 8.169886 37 H 6.823496 9.041550 4.066006 5.637484 8.039295 38 H 7.994579 10.235008 5.828122 3.490093 9.041237 39 H 6.579944 8.606270 4.881068 3.490952 7.420827 40 H 5.109724 7.161980 2.511451 5.648263 6.180053 41 H 4.072213 4.329049 4.902320 10.586741 4.387555 42 H 6.987843 5.959516 8.262293 14.807528 6.901839 43 H 6.627976 5.917313 7.425744 14.614052 6.839250 44 H 3.262675 3.967540 4.052634 10.891571 4.125049 45 H 2.527350 4.201094 2.745518 9.134498 3.762615 46 H 5.591153 6.853123 2.959128 9.580192 6.575815 47 H 6.617723 7.836888 3.472848 10.541530 7.685003 48 H 6.028967 6.810029 4.157516 11.270941 6.880150 11 12 13 14 15 11 C 0.000000 12 C 2.515771 0.000000 13 C 3.324615 1.554222 0.000000 14 C 4.741728 2.544916 1.562860 0.000000 15 C 5.811136 3.913761 2.553552 1.532997 0.000000 16 C 5.413850 2.953154 2.505731 1.501884 2.481028 17 C 7.162727 4.732639 4.781303 3.914689 4.691838 18 C 6.619502 4.331707 4.226564 3.661955 4.345263 19 C 10.280804 8.883315 8.850640 8.888965 9.227989 20 C 7.321053 5.299351 5.225551 4.916097 5.463665 21 C 8.295333 6.323323 6.462107 6.129650 6.763729 22 C 9.166613 7.399341 7.522797 7.323878 7.871944 23 C 9.169367 7.597786 7.555068 7.514600 7.902861 24 C 8.297954 6.772603 6.532879 6.569563 6.831073 25 C 7.331669 5.582473 5.284245 5.209774 5.523475 26 C 3.187086 2.502826 1.520208 2.534755 3.001389 27 C 3.557520 3.558767 2.529382 3.631769 3.688124 28 C 4.185425 4.691580 3.804259 4.784191 4.697675 29 C 4.494127 5.048808 4.347020 5.135728 5.138162 30 C 4.200507 4.366725 3.844402 4.425718 4.666244 31 C 3.551867 3.092124 2.557076 3.118734 3.625090 32 H 3.131246 4.454038 5.157540 6.595831 7.552595 33 H 1.080664 2.847597 3.526525 4.801367 5.821338 34 H 4.364746 2.663511 1.921354 2.472135 3.048942 35 H 4.863025 2.745063 2.170143 1.093044 2.158205 36 H 8.081083 5.685935 5.840125 4.953267 5.697654 37 H 8.534819 6.468573 6.753666 6.299220 7.052476 38 H 9.998037 8.254005 8.482715 8.257840 8.857734 39 H 8.554664 7.242238 6.880377 7.045074 7.164539 40 H 6.798189 5.117215 4.578733 4.582193 4.735979 41 H 3.863775 3.802598 2.722959 3.875162 3.838175 42 H 5.318132 6.093955 5.431341 6.189487 6.109496 43 H 4.863878 5.049453 4.694523 5.099557 5.379639 44 H 2.727866 1.090508 2.193506 2.811138 4.225809 45 H 3.309894 1.091115 2.181702 2.753214 4.188191 46 H 5.988419 4.210902 2.772399 2.166508 1.092399 47 H 6.772868 4.711506 3.507575 2.172276 1.092945 48 H 5.768975 4.233588 2.815855 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726416 6.610153 5.692775 0.000000 20 C 3.590448 2.535615 1.466761 4.226117 0.000000 21 C 4.716929 3.032160 2.500745 3.716796 1.403202 22 C 5.971900 4.410159 3.771767 2.451249 2.424116 23 C 6.314502 5.205640 4.263852 1.428932 2.797185 24 C 5.532192 4.942879 3.760028 2.451194 2.424734 25 C 4.148584 3.760438 2.481919 3.717147 1.402993 26 C 3.850544 6.217396 5.715598 10.202033 6.705089 27 C 4.868773 7.214292 6.515893 10.419008 7.308429 28 C 6.129091 8.515550 7.875195 11.751059 8.693012 29 C 6.577132 8.977060 8.523961 12.809242 9.494925 30 C 5.864792 8.201907 7.933824 12.641620 9.044845 31 C 4.514013 6.830177 6.574584 11.406407 7.713089 32 H 6.758715 7.926877 7.031305 8.800951 7.105720 33 H 5.676862 7.564049 7.156355 11.193143 8.008731 34 H 2.412580 4.131548 3.108343 7.020824 3.706416 35 H 2.121051 4.272452 4.332268 9.781110 5.694181 36 H 3.491442 1.081058 2.215522 6.611646 2.942264 37 H 4.824479 2.746881 2.727973 4.584403 2.163215 38 H 6.862376 5.077626 4.648240 2.673125 3.409001 39 H 6.175216 5.882384 4.631249 2.673440 3.409764 40 H 3.766963 4.026881 2.681387 4.593311 2.152999 41 H 4.889192 7.110242 6.236237 9.646785 6.839686 42 H 7.644924 10.048578 9.603925 13.824362 10.567539 43 H 6.510092 8.765731 8.639058 13.542078 9.826075 44 H 3.359278 5.080062 4.953185 9.799768 6.063417 45 H 2.559115 3.872549 3.486213 8.044695 4.415631 46 H 2.756284 4.797753 4.168790 8.517905 5.050191 47 H 2.702930 4.532663 4.420975 9.432969 5.596819 48 H 3.435156 5.726838 5.396879 10.189248 6.502773 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967979 8.999644 8.949174 7.849386 6.649528 27 C 8.626950 9.520547 9.268554 8.057352 6.989103 28 C 10.013247 10.904849 10.627426 9.395435 8.354284 29 C 10.780189 11.772927 11.622210 10.444000 9.319457 30 C 10.267464 11.363565 11.376842 10.291307 9.073639 31 C 8.911901 10.034653 10.110749 9.076578 7.823969 32 H 7.865395 8.297431 8.020979 7.270823 6.783075 33 H 9.012764 9.970621 10.030392 9.139849 8.091164 34 H 5.029806 5.920528 5.767948 4.661176 3.470786 35 H 6.797959 8.064102 8.383658 7.524502 6.151328 36 H 2.940043 4.261536 5.278861 5.290432 4.290539 37 H 1.085433 2.135515 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144949 1.084694 41 H 8.174255 8.951522 8.567816 7.305554 6.341030 42 H 11.858755 12.839032 12.658810 11.460788 10.359800 43 H 11.003320 12.152301 12.248383 11.207899 9.956661 44 H 7.008992 8.164327 8.484998 7.726778 6.498035 45 H 5.334387 6.431918 6.740068 6.042501 4.861855 46 H 6.414692 7.393625 7.255641 6.089195 4.861873 47 H 6.811100 7.960422 8.092335 7.110068 5.798249 48 H 7.818068 8.910433 8.888893 7.764423 6.488265 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507292 5.412219 6.187538 6.972839 7.047365 33 H 3.029399 3.508780 3.876231 3.858898 3.416968 34 H 3.192586 3.612350 4.998959 5.878807 5.632094 35 H 2.761867 4.048081 5.009123 5.062323 4.101982 36 H 7.271815 8.289961 9.586953 10.019028 9.199574 37 H 8.272367 9.073386 10.446771 11.099634 10.461950 38 H 9.975263 10.539592 11.924883 12.764241 12.310584 39 H 8.075249 8.096816 9.378969 10.520015 10.510151 40 H 5.840289 6.067373 7.410398 8.422123 8.265130 41 H 2.147221 1.082981 2.149436 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383488 2.165420 1.084906 44 H 2.739431 3.977597 4.907966 4.960372 4.030945 45 H 3.453173 4.465099 5.683946 6.108620 5.413809 46 H 3.330033 3.685488 4.786076 5.491232 5.257724 47 H 4.009206 4.748954 5.679608 6.002463 5.433545 48 H 2.665091 3.207624 3.966940 4.283530 3.885934 31 32 33 34 35 31 C 0.000000 32 H 6.363727 0.000000 33 H 2.966032 4.162851 0.000000 34 H 4.428285 4.985624 4.936300 0.000000 35 H 2.822195 7.099961 4.713786 3.478326 0.000000 36 H 7.829355 8.731974 8.488230 5.171440 5.219357 37 H 9.082497 8.325769 9.186867 5.558689 6.815444 38 H 10.966880 9.046332 10.806830 6.942789 8.936767 39 H 9.374284 7.323938 9.421137 4.961531 8.060668 40 H 7.073769 6.435774 7.515804 2.703041 5.604243 41 H 3.371248 5.057611 4.094055 3.176230 4.531426 42 H 3.392061 7.729936 4.620950 6.934222 6.071508 43 H 2.137773 7.851807 3.940329 6.552803 4.572823 44 H 2.797357 5.163322 2.684256 3.641853 2.564915 45 H 4.096417 4.613592 3.793028 2.552824 3.055636 46 H 4.260105 7.310223 6.158655 2.615572 3.063796 47 H 4.433335 8.529887 6.745865 3.862378 2.517328 48 H 3.079622 7.764998 5.621529 3.717258 2.482363 36 37 38 39 40 36 H 0.000000 37 H 2.324846 0.000000 38 H 4.726962 2.462525 0.000000 39 H 6.304209 4.963924 4.307899 0.000000 40 H 4.757361 4.302272 4.962781 2.477741 0.000000 41 H 8.185447 8.731999 9.991581 7.243203 5.377435 42 H 11.087161 12.184158 13.834829 11.494570 9.442841 43 H 9.714937 11.114605 13.068616 11.478517 9.188233 44 H 5.965970 7.011592 8.965289 8.253402 6.074683 45 H 4.771307 5.428329 7.243973 6.627381 4.575211 46 H 5.813991 6.860847 8.424720 6.308650 3.967742 47 H 5.432688 7.011837 8.900467 7.515356 5.117008 48 H 6.732076 8.111633 9.907423 8.018039 5.634603 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465627 5.956986 4.509841 0.000000 45 H 4.539659 7.164247 6.067672 1.773165 0.000000 46 H 3.523837 6.455145 6.092755 4.758794 4.400551 47 H 4.916976 6.925708 6.014405 4.911379 4.844924 48 H 3.563085 5.188413 4.586176 4.420201 4.745671 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327057 0.0737501 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8659779458 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8115714932 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= -0.000018 -0.000007 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 377. Iteration 1 A*A^-1 deviation from orthogonality is 4.11D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 377. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2428 95. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000192 -0.000003049 -0.000001906 2 9 -0.000000434 -0.000001628 -0.000000963 3 9 0.000002183 0.000002622 0.000001241 4 8 0.000000624 0.000000775 0.000000200 5 7 -0.000002120 0.000001069 0.000000725 6 7 -0.000001997 0.000001277 0.000001263 7 7 -0.000003039 0.000002276 0.000001822 8 7 0.000000312 -0.000000879 -0.000000615 9 7 0.000000078 0.000002000 0.000001187 10 6 -0.000002721 0.000002167 0.000002142 11 6 -0.000002352 0.000000961 0.000001095 12 6 -0.000001515 -0.000000520 -0.000000001 13 6 0.000000270 -0.000000050 -0.000000196 14 6 0.000000723 -0.000001365 -0.000000895 15 6 0.000002335 -0.000001037 -0.000001046 16 6 0.000000362 -0.000001634 -0.000001152 17 6 -0.000000414 -0.000002494 -0.000001617 18 6 0.000000088 -0.000001423 -0.000000846 19 6 0.000000200 0.000001353 0.000000940 20 6 0.000000034 -0.000000686 -0.000000352 21 6 -0.000000698 -0.000001014 -0.000000671 22 6 -0.000000514 -0.000000445 -0.000000163 23 6 -0.000000084 0.000000773 0.000000467 24 6 0.000000768 0.000001100 0.000000534 25 6 0.000000757 0.000000371 0.000000151 26 6 0.000000464 0.000000208 0.000000070 27 6 0.000001256 0.000001260 0.000000534 28 6 0.000001334 0.000001570 0.000000911 29 6 0.000001158 0.000000881 0.000000280 30 6 0.000000516 -0.000000236 -0.000000246 31 6 0.000000032 -0.000000520 -0.000000265 32 1 -0.000002970 0.000003090 0.000002476 33 1 -0.000002248 0.000000673 0.000000912 34 1 0.000000591 0.000000350 0.000000337 35 1 0.000000324 -0.000001963 -0.000001341 36 1 -0.000000644 -0.000003165 -0.000001847 37 1 -0.000001308 -0.000001859 -0.000000966 38 1 -0.000001224 -0.000000676 -0.000000220 39 1 0.000001370 0.000001919 0.000001000 40 1 0.000001316 0.000000714 0.000000189 41 1 0.000001442 0.000001847 0.000000908 42 1 0.000001353 0.000001141 0.000000500 43 1 0.000000138 -0.000000817 -0.000000550 44 1 -0.000001846 -0.000001000 -0.000000402 45 1 -0.000001717 -0.000000572 -0.000000034 46 1 0.000002699 -0.000000435 -0.000000769 47 1 0.000002709 -0.000001964 -0.000001734 48 1 0.000002600 -0.000000965 -0.000001089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003165 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000205 RMS 0.000000044 Search for a local minimum. Step number 56 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 56 DE= -1.77D-11 DEPred=-1.15D-11 R= 1.54D+00 Trust test= 1.54D+00 RLast= 7.69D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00233 0.00303 0.00330 0.00466 0.00663 Eigenvalues --- 0.00875 0.00966 0.01525 0.01600 0.01654 Eigenvalues --- 0.01811 0.01902 0.02044 0.02064 0.02125 Eigenvalues --- 0.02138 0.02155 0.02170 0.02181 0.02192 Eigenvalues --- 0.02197 0.02205 0.02216 0.02226 0.02235 Eigenvalues --- 0.02239 0.02242 0.02288 0.02290 0.02429 Eigenvalues --- 0.02491 0.02578 0.02943 0.03335 0.04683 Eigenvalues --- 0.04775 0.04904 0.05253 0.05473 0.05555 Eigenvalues --- 0.05635 0.06057 0.06102 0.06724 0.07241 Eigenvalues --- 0.07282 0.08466 0.08497 0.09356 0.12688 Eigenvalues --- 0.15113 0.15696 0.15748 0.15913 0.15987 Eigenvalues --- 0.15998 0.16001 0.16004 0.16008 0.16018 Eigenvalues --- 0.16027 0.16096 0.16157 0.16971 0.18544 Eigenvalues --- 0.19263 0.20647 0.21237 0.22011 0.22143 Eigenvalues --- 0.22574 0.22956 0.23374 0.23695 0.23975 Eigenvalues --- 0.24352 0.24739 0.24957 0.24982 0.25045 Eigenvalues --- 0.25242 0.25388 0.25833 0.26076 0.26973 Eigenvalues --- 0.27861 0.29290 0.29695 0.30195 0.30581 Eigenvalues --- 0.31900 0.33595 0.34390 0.34460 0.34594 Eigenvalues --- 0.34608 0.34812 0.34891 0.34976 0.35299 Eigenvalues --- 0.35362 0.35390 0.35421 0.35431 0.35459 Eigenvalues --- 0.35654 0.35916 0.35998 0.36651 0.37233 Eigenvalues --- 0.40913 0.41419 0.42183 0.42305 0.42835 Eigenvalues --- 0.42963 0.43769 0.45374 0.46276 0.46493 Eigenvalues --- 0.46810 0.47000 0.47173 0.47334 0.47778 Eigenvalues --- 0.48264 0.48396 0.49531 0.51750 0.52272 Eigenvalues --- 0.52929 0.54236 0.54817 0.56181 0.59477 Eigenvalues --- 0.63906 0.67549 1.25877 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-2.92422102D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33319437D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001864 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 -0.00000 0.00000 -0.00000 -0.00000 3.27922 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R4 2.54428 0.00000 0.00000 0.00000 0.00000 2.54429 R5 2.65515 0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.84976 0.00000 0.00000 0.00000 0.00000 1.84976 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54119 -0.00000 0.00000 -0.00000 -0.00000 2.54119 R9 2.72580 0.00000 0.00000 0.00000 0.00000 2.72580 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49830 -0.00000 0.00000 -0.00000 -0.00000 2.49830 R13 2.46475 -0.00000 0.00000 0.00000 0.00000 2.46475 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70029 0.00000 0.00000 0.00000 0.00000 2.70029 R33 2.65167 -0.00000 0.00000 -0.00000 -0.00000 2.65167 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65140 -0.00000 0.00000 -0.00000 -0.00000 2.65140 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64971 -0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 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 1.56443 -0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85047 0.00000 0.00000 0.00000 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0.00100 0.00000 0.00000 -0.00000 -0.00000 0.00100 D104 3.13693 -0.00000 0.00000 -0.00000 -0.00000 3.13693 D105 -0.02773 -0.00000 0.00000 -0.00000 -0.00000 -0.02773 D106 3.10241 -0.00000 0.00000 -0.00000 -0.00000 3.10241 D107 -3.13141 -0.00000 0.00000 0.00000 0.00000 -3.13141 D108 -0.00128 -0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.13922 -0.00000 0.00000 -0.00000 -0.00000 3.13922 D110 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D111 0.00334 -0.00000 0.00000 -0.00000 -0.00000 0.00334 D112 -3.13584 0.00000 0.00000 -0.00000 -0.00000 -3.13584 D113 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D114 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D115 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 D116 3.14016 0.00000 0.00000 0.00000 0.00000 3.14016 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D120 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13079 0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-8.627528D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995439 7.984305 6.706315 2 9 0 -2.014303 10.796734 2.824210 3 9 0 2.463739 9.476360 0.054278 4 8 0 1.049216 8.394196 4.507368 5 7 0 1.083033 11.160038 5.095510 6 7 0 2.108695 10.875578 5.924544 7 7 0 2.700852 12.490056 4.453926 8 7 0 -0.529431 7.361495 6.476603 9 7 0 3.814983 4.264221 11.912592 10 6 0 3.051098 11.699997 5.501660 11 6 0 1.454060 12.115001 4.224473 12 6 0 -0.144469 10.404108 5.144607 13 6 0 -0.084089 9.167661 4.204842 14 6 0 -1.387652 8.322017 4.372604 15 6 0 -1.376622 7.099752 3.447387 16 6 0 -1.519681 7.874237 5.800090 17 6 0 -2.201413 7.296725 8.061961 18 6 0 -0.888167 7.035722 7.764635 19 6 0 3.016084 4.736446 11.211059 20 6 0 0.111762 6.450623 8.664183 21 6 0 -0.089852 6.417310 10.052425 22 6 0 0.857272 5.852854 10.892012 23 6 0 2.034526 5.316014 10.349378 24 6 0 2.251845 5.351019 8.964597 25 6 0 1.295142 5.914784 8.134201 26 6 0 0.062859 9.644520 2.768860 27 6 0 1.203650 9.323510 2.033388 28 6 0 1.350571 9.800494 0.738770 29 6 0 0.394179 10.599686 0.128428 30 6 0 -0.749344 10.926287 0.851620 31 6 0 -0.894016 10.448220 2.145030 32 1 0 4.024361 11.736144 5.972250 33 1 0 0.792776 12.501747 3.462263 34 1 0 0.850016 7.941964 5.352326 35 1 0 -2.242497 8.956741 4.125401 36 1 0 -2.739544 7.104421 8.979632 37 1 0 -0.985669 6.851882 10.484658 38 1 0 0.697494 5.832424 11.965097 39 1 0 3.163807 4.934620 8.549070 40 1 0 1.454550 5.937029 7.061514 41 1 0 1.972609 8.706132 2.481042 42 1 0 0.543388 10.955659 -0.885227 43 1 0 -1.529823 11.547837 0.425535 44 1 0 -0.974929 11.057087 4.874122 45 1 0 -0.276425 10.078951 6.177754 46 1 0 -0.498365 6.482902 3.651091 47 1 0 -2.273724 6.494755 3.601388 48 1 0 -1.346466 7.412746 2.400484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893171 0.000000 3 F 8.733753 5.428514 0.000000 4 O 4.621971 4.241504 4.796036 0.000000 5 N 5.414232 3.858016 5.491369 2.827885 0.000000 6 N 5.918007 5.159205 6.045153 3.047644 1.349147 7 N 7.604130 5.268397 5.338116 4.416653 2.190415 8 N 2.553793 5.229310 7.394455 2.726991 4.351596 9 N 9.344848 12.619547 13.023512 8.918716 10.074147 10 C 7.198484 5.800251 5.912995 3.990547 2.080815 11 C 6.558982 3.965868 5.037102 3.753441 1.344738 12 C 4.052457 3.005773 5.794386 2.422953 1.442429 13 C 4.016673 2.878498 4.879948 1.405044 2.474880 14 C 2.853987 2.985706 5.900309 2.441658 3.831611 15 C 3.744812 3.802980 5.648878 2.946835 5.025150 16 C 1.735287 4.200178 7.172781 2.922451 4.250534 17 C 1.714940 6.302309 9.520369 4.940259 5.874743 18 C 2.541740 6.310403 8.754518 4.026002 5.293377 19 C 8.184113 11.505264 12.134481 7.885884 9.077398 20 C 3.979965 7.583806 9.424295 4.683525 5.988103 21 C 4.700463 8.667754 10.762972 5.996100 6.959895 22 C 6.075074 9.888242 11.539801 6.874514 7.862354 23 C 6.759603 10.151820 11.112236 6.676460 7.915876 24 C 6.290311 9.249874 9.821258 5.529388 7.076769 25 C 4.973012 7.936111 8.907053 4.400213 6.065585 26 C 5.254813 2.375976 3.627872 2.357673 2.958184 27 C 6.423556 3.626432 2.351183 2.647272 3.572670 28 C 7.602496 4.082148 1.346378 4.033711 4.571774 29 C 7.848460 3.620339 2.355936 4.946551 5.045831 30 C 6.926590 2.346916 3.614131 4.796957 4.628482 31 C 5.593942 1.355652 4.073115 3.684536 3.622256 32 H 7.993293 6.874454 6.524152 4.708076 3.122816 33 H 6.729171 3.345725 4.853807 4.246173 2.133525 34 H 4.077083 4.769214 5.746980 0.978850 3.236704 35 H 2.858963 2.265114 6.244414 3.361210 4.105457 36 H 2.451050 7.214455 10.600103 6.001614 6.793124 37 H 4.426898 8.677696 11.295093 6.499807 7.202962 38 H 6.776660 10.749606 12.580361 7.893295 8.701916 39 H 7.115661 9.692844 9.658105 5.724991 7.417044 40 H 4.911202 7.321504 7.914966 3.567300 5.593123 41 H 6.561667 4.514848 2.592999 2.248545 3.694380 42 H 8.887281 4.508544 2.599758 5.991413 6.008511 43 H 7.368514 2.559790 4.514131 5.766997 5.365265 44 H 4.108696 2.313055 6.128134 3.364916 2.072395 45 H 3.472745 3.844696 6.735619 2.717704 2.046492 46 H 4.221846 4.646606 5.538223 2.604087 5.144198 47 H 3.518552 4.379306 6.626877 3.933269 5.938441 48 H 4.646070 3.475187 4.927560 3.337888 5.216113 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428685 6.389685 0.000000 9 N 9.081749 11.159630 7.616890 0.000000 10 C 1.321598 1.358164 5.709054 9.847555 0.000000 11 C 2.203397 1.322046 5.621578 11.239033 2.086615 12 C 2.430501 3.595007 3.343636 9.958970 3.466766 13 C 3.268433 4.342378 2.936233 9.932567 4.233658 14 C 4.599307 5.839095 2.466973 10.019208 5.691047 15 C 5.704436 6.833322 3.156326 10.327279 6.707234 16 C 4.710483 6.397722 1.304290 8.879951 5.968042 17 C 5.996146 8.001300 2.305012 7.760184 7.316612 18 C 5.206881 7.320629 1.376171 6.856120 6.511093 19 C 8.152272 10.289639 6.471215 1.163350 9.004971 20 C 5.574368 7.804127 2.454857 5.389467 6.796850 21 C 6.461359 8.718341 3.724409 4.831537 7.647340 22 C 7.174229 9.428690 4.867729 3.509044 8.249719 23 C 7.105871 9.309523 5.075062 2.592283 8.080163 24 C 6.307390 8.456571 4.238823 3.509302 7.276006 25 C 5.491259 7.665157 2.858263 4.832204 6.594114 26 C 3.957182 4.230311 4.394356 11.253172 4.541228 27 C 4.285920 4.257655 5.157056 11.402373 4.592347 28 C 5.350028 4.781149 6.511977 12.711331 5.402316 29 C 6.050672 5.253967 7.185976 13.809653 6.094384 30 C 5.822844 5.227412 6.663072 13.695302 6.055151 31 C 4.845991 4.735311 5.331352 12.482859 5.328961 32 H 2.100625 2.150666 6.334740 9.547833 1.081667 33 H 3.230928 2.150416 6.103824 12.181898 3.146738 34 H 3.243115 4.991778 1.871849 8.084176 4.357737 35 H 5.084459 6.085142 3.317764 10.924886 6.118961 36 H 6.860073 8.892974 3.349006 7.722099 8.169893 37 H 6.823478 9.041525 4.066001 5.637485 8.039277 38 H 7.994572 10.234999 5.828119 3.490093 9.041233 39 H 6.579999 8.606343 4.881070 3.490951 7.420899 40 H 5.109782 7.162049 2.511455 5.648263 6.180122 41 H 4.072188 4.329052 4.902322 10.586739 4.387539 42 H 6.987816 5.959495 8.262293 14.807526 6.901809 43 H 6.627959 5.917291 7.425744 14.614051 6.839227 44 H 3.262678 3.967535 4.052631 10.891572 4.125049 45 H 2.527356 4.201094 2.745522 9.134499 3.762619 46 H 5.591150 6.853134 2.959123 9.580183 6.575818 47 H 6.617723 7.836891 3.472846 10.541525 7.685005 48 H 6.028958 6.810029 4.157513 11.270934 6.880144 11 12 13 14 15 11 C 0.000000 12 C 2.515770 0.000000 13 C 3.324621 1.554222 0.000000 14 C 4.741730 2.544915 1.562861 0.000000 15 C 5.811140 3.913760 2.553552 1.532996 0.000000 16 C 5.413851 2.953153 2.505731 1.501884 2.481028 17 C 7.162722 4.732631 4.781300 3.914689 4.691841 18 C 6.619505 4.331704 4.226562 3.661955 4.345263 19 C 10.280826 8.883317 8.850639 8.888963 9.227983 20 C 7.321063 5.299350 5.225550 4.916097 5.463663 21 C 8.295323 6.323308 6.462097 6.129646 6.763729 22 C 9.166609 7.399329 7.522789 7.323874 7.871943 23 C 9.169385 7.597787 7.555067 7.514598 7.902856 24 C 8.297993 6.772618 6.532887 6.569563 6.831064 25 C 7.331706 5.582489 5.284254 5.209775 5.523467 26 C 3.187088 2.502825 1.520208 2.534756 3.001391 27 C 3.557524 3.558764 2.529382 3.631771 3.688129 28 C 4.185424 4.691577 3.804258 4.784194 4.697680 29 C 4.494120 5.048806 4.347020 5.135730 5.138167 30 C 4.200496 4.366724 3.844402 4.425718 4.666246 31 C 3.551859 3.092123 2.557076 3.118734 3.625090 32 H 3.131246 4.454038 5.157538 6.595833 7.552594 33 H 1.080664 2.847596 3.526535 4.801368 5.821345 34 H 4.364763 2.663513 1.921355 2.472135 3.048939 35 H 4.863020 2.745063 2.170144 1.093044 2.158205 36 H 8.081075 5.685927 5.840122 4.953268 5.697658 37 H 8.534789 6.468545 6.753649 6.299214 7.052479 38 H 9.998021 8.253986 8.482702 8.257836 8.857734 39 H 8.554721 7.242262 6.880391 7.045077 7.164528 40 H 6.798246 5.117245 4.578752 4.582196 4.735966 41 H 3.863785 3.802594 2.722958 3.875165 3.838180 42 H 5.318123 6.093952 5.431341 6.189489 6.109501 43 H 4.863863 5.049452 4.694523 5.099557 5.379640 44 H 2.727859 1.090508 2.193505 2.811133 4.225805 45 H 3.309892 1.091115 2.181703 2.753218 4.188193 46 H 5.988429 4.210902 2.772399 2.166508 1.092399 47 H 6.772871 4.711506 3.507575 2.172276 1.092945 48 H 5.768977 4.233586 2.815853 2.172032 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726415 6.610153 5.692775 0.000000 20 C 3.590448 2.535614 1.466761 4.226117 0.000000 21 C 4.716927 3.032162 2.500745 3.716797 1.403202 22 C 5.971899 4.410160 3.771767 2.451250 2.424116 23 C 6.314501 5.205639 4.263852 1.428933 2.797185 24 C 5.532192 4.942877 3.760028 2.451194 2.424733 25 C 4.148585 3.760435 2.481918 3.717147 1.402993 26 C 3.850544 6.217394 5.715596 10.202032 6.705088 27 C 4.868775 7.214292 6.515893 10.419007 7.308429 28 C 6.129092 8.515549 7.875195 11.751057 8.693012 29 C 6.577132 8.977059 8.523960 12.809241 9.494924 30 C 5.864791 8.201904 7.933822 12.641619 9.044844 31 C 4.514012 6.830174 6.574582 11.406407 7.713087 32 H 6.758725 7.926890 7.031325 8.800995 7.105748 33 H 5.676860 7.564037 7.156354 11.193161 8.008736 34 H 2.412581 4.131547 3.108342 7.020822 3.706415 35 H 2.121051 4.272452 4.332268 9.781110 5.694181 36 H 3.491443 1.081058 2.215521 6.611643 2.942263 37 H 4.824475 2.746885 2.727972 4.584403 2.163214 38 H 6.862374 5.077628 4.648240 2.673125 3.409001 39 H 6.175217 5.882381 4.631248 2.673439 3.409764 40 H 3.766965 4.026877 2.681386 4.593311 2.152999 41 H 4.889194 7.110242 6.236238 9.646784 6.839685 42 H 7.644925 10.048577 9.603924 13.824361 10.567538 43 H 6.510091 8.765728 8.639056 13.542077 9.826073 44 H 3.359272 5.080049 4.953178 9.799768 6.063412 45 H 2.559117 3.872544 3.486210 8.044696 4.415629 46 H 2.756283 4.797755 4.168788 8.517897 5.050187 47 H 2.702932 4.532670 4.420977 9.432964 5.596819 48 H 3.435156 5.726841 5.396878 10.189242 6.502771 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411227 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967969 8.999635 8.949173 7.849393 6.649536 27 C 8.626940 9.520538 9.268553 8.057360 6.989113 28 C 10.013238 10.904840 10.627424 9.395443 8.354293 29 C 10.780179 11.772918 11.622209 10.444008 9.319465 30 C 10.267454 11.363556 11.376841 10.291313 9.073646 31 C 8.911891 10.034645 10.110748 9.076584 7.823977 32 H 7.865403 8.297446 8.021020 7.270885 6.783133 33 H 9.012749 9.970613 10.030407 9.139884 8.091196 34 H 5.029797 5.920520 5.767947 4.661182 3.470796 35 H 6.797956 8.064100 8.383657 7.524504 6.151330 36 H 2.940046 4.261538 5.278859 5.290426 4.290534 37 H 1.085433 2.135516 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144950 1.084695 41 H 8.174246 8.951513 8.567815 7.305562 6.341040 42 H 11.858745 12.839023 12.658809 11.460796 10.359808 43 H 11.003311 12.152293 12.248382 11.207906 9.956668 44 H 7.008974 8.164313 8.484997 7.726789 6.498047 45 H 5.334370 6.431905 6.740068 6.042515 4.861871 46 H 6.414692 7.393623 7.255634 6.089184 4.861862 47 H 6.811107 7.960426 8.092331 7.110057 5.798238 48 H 7.818067 8.910431 8.888887 7.764414 6.488257 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507277 5.412194 6.187504 6.972805 7.047339 33 H 3.029411 3.508802 3.876250 3.858908 3.416967 34 H 3.192587 3.612350 4.998959 5.878807 5.632094 35 H 2.761867 4.048082 5.009125 5.062324 4.101982 36 H 7.271812 8.289960 9.586953 10.019027 9.199572 37 H 8.272350 9.073369 10.446754 11.099617 10.461933 38 H 9.975250 10.539578 11.924869 12.764228 12.310570 39 H 8.075263 8.096832 9.378984 10.520029 10.510165 40 H 5.840306 6.067393 7.410416 8.422140 8.265145 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383488 2.165420 1.084906 44 H 2.739430 3.977596 4.907965 4.960371 4.030945 45 H 3.453173 4.465096 5.683943 6.108618 5.413809 46 H 3.330036 3.685496 4.786084 5.491238 5.257727 47 H 4.009207 4.748959 5.679613 6.002467 5.433546 48 H 2.665092 3.207628 3.966945 4.283535 3.885937 31 32 33 34 35 31 C 0.000000 32 H 6.363709 0.000000 33 H 2.966032 4.162851 0.000000 34 H 4.428285 4.985636 4.936318 0.000000 35 H 2.822194 7.099961 4.713778 3.478327 0.000000 36 H 7.829352 8.731988 8.488214 5.171438 5.219358 37 H 9.082480 8.325757 9.186832 5.558674 6.815438 38 H 10.966868 9.046334 10.806810 6.942778 8.936763 39 H 9.374297 7.324021 9.421190 4.961544 8.060672 40 H 7.073784 6.435849 7.515856 2.703063 5.604247 41 H 3.371248 5.057587 4.094081 3.176230 4.531428 42 H 3.392062 7.729898 4.620957 6.934222 6.071509 43 H 2.137773 7.851781 3.940321 6.552803 4.572822 44 H 2.797358 5.163323 2.684245 3.641854 2.564911 45 H 4.096418 4.613597 3.793023 2.552825 3.055642 46 H 4.260107 7.310225 6.158669 2.615568 3.063796 47 H 4.433334 8.529889 6.745868 3.862376 2.517328 48 H 3.079622 7.764990 5.621536 3.717254 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324856 0.000000 38 H 4.726966 2.462526 0.000000 39 H 6.304203 4.963924 4.307898 0.000000 40 H 4.757353 4.302272 4.962781 2.477742 0.000000 41 H 8.185447 8.731983 9.991567 7.243219 5.377457 42 H 11.087160 12.184141 13.834815 11.494584 9.442858 43 H 9.714935 11.114588 13.068603 11.478529 9.188247 44 H 5.965957 7.011560 8.965268 8.253423 6.074706 45 H 4.771300 5.428299 7.243953 6.627404 4.575241 46 H 5.813993 6.860849 8.424719 6.308636 3.967725 47 H 5.432697 7.011850 8.900475 7.515339 5.116988 48 H 6.732081 8.111634 9.907422 8.018028 5.634593 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465625 5.956986 4.509842 0.000000 45 H 4.539655 7.164245 6.067673 1.773165 0.000000 46 H 3.523845 6.455152 6.092757 4.758791 4.400552 47 H 4.916981 6.925712 6.014405 4.911374 4.844928 48 H 3.563089 5.188418 4.586178 4.420198 4.745672 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327058 0.0737500 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8660498835 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8116434072 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.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 3.77D-15 for 2407. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2407. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2769 367. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000246 -0.000003002 -0.000001846 2 9 -0.000000506 -0.000001580 -0.000000923 3 9 0.000002128 0.000002619 0.000001288 4 8 0.000000657 0.000000730 0.000000393 5 7 -0.000002076 0.000000499 0.000000853 6 7 -0.000002328 0.000001582 0.000001331 7 7 -0.000002615 0.000002092 0.000001884 8 7 0.000000416 -0.000000847 -0.000000704 9 7 0.000000119 0.000001975 0.000001225 10 6 -0.000002727 0.000002342 0.000001883 11 6 -0.000002442 0.000001189 0.000001266 12 6 -0.000001364 -0.000000333 -0.000000003 13 6 0.000000037 -0.000000170 -0.000000116 14 6 0.000000789 -0.000001251 -0.000000983 15 6 0.000002266 -0.000001165 -0.000001152 16 6 0.000000442 -0.000001696 -0.000001070 17 6 -0.000000385 -0.000002556 -0.000001552 18 6 0.000000018 -0.000001388 -0.000000889 19 6 0.000000102 0.000001411 0.000000879 20 6 0.000000027 -0.000000670 -0.000000465 21 6 -0.000000710 -0.000001078 -0.000000518 22 6 -0.000000710 -0.000000372 -0.000000120 23 6 0.000000138 0.000000668 0.000000425 24 6 0.000000803 0.000001101 0.000000568 25 6 0.000000780 0.000000434 0.000000109 26 6 0.000000514 0.000000151 0.000000011 27 6 0.000001161 0.000001246 0.000000615 28 6 0.000001448 0.000001599 0.000000729 29 6 0.000001129 0.000000855 0.000000345 30 6 0.000000438 -0.000000222 -0.000000195 31 6 0.000000167 -0.000000535 -0.000000404 32 1 -0.000003022 0.000003048 0.000002471 33 1 -0.000002331 0.000000730 0.000000800 34 1 0.000000555 0.000000474 0.000000168 35 1 0.000000361 -0.000001986 -0.000001320 36 1 -0.000000715 -0.000003133 -0.000001885 37 1 -0.000001291 -0.000001903 -0.000000962 38 1 -0.000001239 -0.000000688 -0.000000205 39 1 0.000001382 0.000001943 0.000000979 40 1 0.000001340 0.000000708 0.000000223 41 1 0.000001459 0.000001841 0.000000914 42 1 0.000001366 0.000001141 0.000000481 43 1 0.000000157 -0.000000817 -0.000000546 44 1 -0.000001837 -0.000001021 -0.000000304 45 1 -0.000001699 -0.000000639 -0.000000124 46 1 0.000002717 -0.000000431 -0.000000757 47 1 0.000002732 -0.000001929 -0.000001717 48 1 0.000002596 -0.000000965 -0.000001079 ------------------------------------------------------------------- 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 0.000000129 RMS 0.000000027 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= 6.18D-11 DEPred=-8.63D-12 R=-7.17D+00 Trust test=-7.17D+00 RLast= 6.16D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00228 0.00285 0.00318 0.00441 0.00725 Eigenvalues --- 0.00869 0.00961 0.01517 0.01597 0.01655 Eigenvalues --- 0.01811 0.01902 0.02045 0.02065 0.02125 Eigenvalues --- 0.02138 0.02155 0.02170 0.02181 0.02192 Eigenvalues --- 0.02197 0.02205 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02242 0.02288 0.02289 0.02435 Eigenvalues --- 0.02490 0.02575 0.02923 0.03349 0.04680 Eigenvalues --- 0.04778 0.04896 0.05257 0.05488 0.05561 Eigenvalues --- 0.05636 0.06064 0.06081 0.06742 0.07242 Eigenvalues --- 0.07327 0.08461 0.08499 0.09364 0.12713 Eigenvalues --- 0.15260 0.15709 0.15762 0.15920 0.15987 Eigenvalues --- 0.15998 0.16001 0.16004 0.16008 0.16018 Eigenvalues --- 0.16029 0.16095 0.16170 0.17036 0.18564 Eigenvalues --- 0.19322 0.20653 0.21255 0.22014 0.22133 Eigenvalues --- 0.22556 0.22957 0.23396 0.23684 0.23982 Eigenvalues --- 0.24352 0.24740 0.24955 0.24983 0.25050 Eigenvalues --- 0.25255 0.25379 0.25830 0.26081 0.27033 Eigenvalues --- 0.27876 0.29295 0.29701 0.30199 0.30598 Eigenvalues --- 0.31927 0.33589 0.34389 0.34459 0.34593 Eigenvalues --- 0.34607 0.34815 0.34900 0.34980 0.35299 Eigenvalues --- 0.35363 0.35390 0.35420 0.35431 0.35460 Eigenvalues --- 0.35654 0.35915 0.36017 0.36651 0.37224 Eigenvalues --- 0.40931 0.41420 0.42257 0.42304 0.42829 Eigenvalues --- 0.42982 0.43806 0.45374 0.46275 0.46520 Eigenvalues --- 0.46814 0.46992 0.47166 0.47354 0.47784 Eigenvalues --- 0.48259 0.48434 0.49530 0.51831 0.52339 Eigenvalues --- 0.52936 0.54241 0.54730 0.56178 0.59428 Eigenvalues --- 0.64053 0.67651 1.25899 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-1.58311662D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.27758903D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001829 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 0.00000 0.00000 0.00000 0.00000 3.27922 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R4 2.54429 0.00000 0.00000 -0.00000 -0.00000 2.54429 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.84976 -0.00000 0.00000 -0.00000 -0.00000 1.84976 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54119 0.00000 0.00000 0.00000 0.00000 2.54119 R9 2.72580 -0.00000 0.00000 -0.00000 -0.00000 2.72580 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49830 0.00000 0.00000 0.00000 0.00000 2.49830 R13 2.46475 -0.00000 0.00000 -0.00000 -0.00000 2.46475 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19841 -0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06555 -0.00000 0.00000 0.00000 0.00000 2.06555 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70029 -0.00000 0.00000 -0.00000 -0.00000 2.70029 R33 2.65167 0.00000 0.00000 0.00000 0.00000 2.65167 R34 2.65127 0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65140 0.00000 0.00000 0.00000 0.00000 2.65140 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64971 -0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 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 1.56443 -0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85047 -0.00000 0.00000 -0.00000 -0.00000 1.85047 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11243 0.00000 0.00000 -0.00000 -0.00000 2.11243 A5 2.25108 0.00000 0.00000 0.00000 0.00000 2.25108 A6 1.78642 0.00000 0.00000 0.00000 0.00000 1.78642 A7 1.78448 -0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96125 -0.00000 0.00000 0.00000 0.00000 1.96125 A9 2.01067 0.00000 0.00000 0.00000 0.00000 2.01067 A10 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A11 2.15103 -0.00000 0.00000 0.00000 0.00000 2.15103 A12 1.92756 0.00000 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 1.94258 -0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90267 0.00000 0.00000 0.00000 0.00000 1.90267 A17 1.86640 -0.00000 0.00000 -0.00000 -0.00000 1.86640 A18 1.93475 -0.00000 0.00000 0.00000 0.00000 1.93475 A19 1.91788 0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89779 -0.00000 0.00000 -0.00000 -0.00000 1.89779 A21 1.91674 -0.00000 0.00000 -0.00000 -0.00000 1.91674 A22 1.93029 -0.00000 0.00000 0.00000 0.00000 1.93029 A23 1.87349 0.00000 0.00000 -0.00000 -0.00000 1.87349 A24 1.91044 0.00000 0.00000 0.00000 0.00000 1.91044 A25 1.90219 0.00000 0.00000 0.00000 0.00000 1.90219 A26 1.93024 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A27 1.93973 -0.00000 0.00000 0.00000 0.00000 1.93973 A28 1.91418 0.00000 0.00000 0.00000 0.00000 1.91418 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91406 -0.00000 0.00000 -0.00000 -0.00000 1.91405 A31 1.90935 0.00000 0.00000 -0.00000 -0.00000 1.90935 A32 1.89582 0.00000 0.00000 -0.00000 -0.00000 1.89582 A33 1.92139 -0.00000 0.00000 -0.00000 -0.00000 1.92139 A34 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A35 1.92829 0.00000 0.00000 0.00000 0.00000 1.92829 A36 1.89764 0.00000 0.00000 0.00000 0.00000 1.89764 A37 1.89452 0.00000 0.00000 0.00000 0.00000 1.89452 A38 1.89240 -0.00000 0.00000 0.00000 0.00000 1.89240 A39 1.98203 0.00000 0.00000 -0.00000 -0.00000 1.98203 A40 2.15582 0.00000 0.00000 -0.00000 -0.00000 2.15581 A41 2.14534 -0.00000 0.00000 0.00000 0.00000 2.14534 A42 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10815 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A44 2.24822 0.00000 0.00000 0.00000 0.00000 2.24822 A45 1.99045 -0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08372 -0.00000 0.00000 0.00000 0.00000 2.08372 A47 2.20894 0.00000 0.00000 0.00000 0.00000 2.20894 A48 2.11562 0.00000 0.00000 0.00000 0.00000 2.11562 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07813 -0.00000 0.00000 -0.00000 -0.00000 2.07813 A51 2.10696 0.00000 0.00000 0.00000 0.00000 2.10696 A52 2.09791 0.00000 0.00000 0.00000 0.00000 2.09791 A53 2.07814 -0.00000 0.00000 -0.00000 -0.00000 2.07814 A54 2.08860 0.00000 0.00000 0.00000 0.00000 2.08860 A55 2.10152 -0.00000 0.00000 0.00000 0.00000 2.10152 A56 2.09302 -0.00000 0.00000 -0.00000 -0.00000 2.09302 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09348 0.00000 0.00000 0.00000 0.00000 2.09348 A59 2.09722 -0.00000 0.00000 -0.00000 -0.00000 2.09722 A60 2.08824 0.00000 0.00000 0.00000 0.00000 2.08824 A61 2.09302 0.00000 0.00000 0.00000 0.00000 2.09302 A62 2.10192 -0.00000 0.00000 -0.00000 -0.00000 2.10192 A63 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A64 2.08254 0.00000 0.00000 0.00000 0.00000 2.08254 A65 2.09345 -0.00000 0.00000 -0.00000 -0.00000 2.09345 A66 2.10013 -0.00000 0.00000 0.00000 0.00000 2.10013 A67 2.13671 0.00000 0.00000 -0.00000 -0.00000 2.13671 A68 2.04572 -0.00000 0.00000 -0.00000 -0.00000 2.04572 A69 2.09382 -0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08747 0.00000 0.00000 0.00000 0.00000 2.08747 A71 2.10189 0.00000 0.00000 -0.00000 -0.00000 2.10189 A72 2.07048 -0.00000 0.00000 -0.00000 -0.00000 2.07048 A73 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A74 2.13573 0.00000 0.00000 -0.00000 -0.00000 2.13573 A75 2.06327 -0.00000 0.00000 0.00000 0.00000 2.06327 A76 2.10042 0.00000 0.00000 -0.00000 -0.00000 2.10042 A77 2.11950 0.00000 0.00000 -0.00000 -0.00000 2.11950 A78 2.08233 0.00000 0.00000 -0.00000 -0.00000 2.08233 A79 2.11929 -0.00000 0.00000 -0.00000 -0.00000 2.11929 A80 2.08156 -0.00000 0.00000 0.00000 0.00000 2.08156 A81 2.08326 0.00000 0.00000 -0.00000 -0.00000 2.08326 A82 2.05437 -0.00000 0.00000 0.00000 0.00000 2.05437 A83 2.14550 0.00000 0.00000 0.00000 0.00000 2.14550 A84 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14206 0.00000 0.00000 0.00000 0.00000 3.14206 D1 0.00074 -0.00000 0.00000 -0.00000 -0.00000 0.00074 D2 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D3 0.00746 0.00000 0.00000 0.00000 0.00000 0.00746 D4 -3.10984 0.00000 0.00000 -0.00000 -0.00000 -3.10984 D5 1.28385 0.00000 0.00000 -0.00000 -0.00000 1.28385 D6 -0.82652 -0.00000 0.00000 -0.00000 -0.00000 -0.82652 D7 -2.93370 0.00000 0.00000 -0.00000 -0.00000 -2.93370 D8 0.00848 -0.00000 0.00000 -0.00000 -0.00000 0.00848 D9 3.06138 -0.00000 0.00000 -0.00000 -0.00000 3.06138 D10 -0.01004 0.00000 0.00000 0.00000 0.00000 -0.01004 D11 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D12 -3.05385 0.00000 0.00000 0.00000 0.00000 -3.05385 D13 0.09595 0.00000 0.00000 0.00000 0.00000 0.09595 D14 -1.55451 -0.00000 0.00000 -0.00001 -0.00001 -1.55452 D15 2.58923 -0.00000 0.00000 -0.00001 -0.00001 2.58922 D16 0.54034 -0.00000 0.00000 -0.00001 -0.00001 0.54032 D17 1.47965 -0.00000 0.00000 -0.00001 -0.00001 1.47963 D18 -0.65980 -0.00000 0.00000 -0.00001 -0.00001 -0.65981 D19 -2.70869 -0.00000 0.00000 -0.00001 -0.00001 -2.70871 D20 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00449 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D23 -3.13479 0.00000 0.00000 0.00000 0.00000 -3.13479 D24 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00667 D25 3.13966 0.00000 0.00000 -0.00000 -0.00000 3.13966 D26 -0.00881 0.00000 0.00000 0.00000 0.00000 -0.00881 D27 3.13451 0.00000 0.00000 0.00000 0.00000 3.13451 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13811 -0.00000 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0.00000 -0.00000 -0.00000 0.00010 D121 3.13079 -0.00000 0.00000 0.00000 0.00000 3.13079 D122 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-6.260089D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995442 7.984299 6.706314 2 9 0 -2.014303 10.796742 2.824212 3 9 0 2.463725 9.476347 0.054269 4 8 0 1.049214 8.394199 4.507366 5 7 0 1.083039 11.160033 5.095514 6 7 0 2.108690 10.875574 5.924561 7 7 0 2.700877 12.490031 4.453933 8 7 0 -0.529431 7.361501 6.476604 9 7 0 3.814989 4.264237 11.912594 10 6 0 3.051105 11.699981 5.501678 11 6 0 1.454083 12.114985 4.224471 12 6 0 -0.144468 10.404112 5.144605 13 6 0 -0.084091 9.167664 4.204840 14 6 0 -1.387654 8.322022 4.372604 15 6 0 -1.376629 7.099758 3.447387 16 6 0 -1.519683 7.874241 5.800090 17 6 0 -2.201416 7.296719 8.061958 18 6 0 -0.888168 7.035722 7.764634 19 6 0 3.016089 4.736459 11.211060 20 6 0 0.111763 6.450626 8.664182 21 6 0 -0.089864 6.417288 10.052422 22 6 0 0.857262 5.852834 10.892010 23 6 0 2.034530 5.316024 10.349379 24 6 0 2.251862 5.351053 8.964600 25 6 0 1.295156 5.914815 8.134203 26 6 0 0.062855 9.644522 2.768857 27 6 0 1.203643 9.323506 2.033383 28 6 0 1.350562 9.800487 0.738763 29 6 0 0.394170 10.599681 0.128423 30 6 0 -0.749349 10.926288 0.851618 31 6 0 -0.894019 10.448224 2.145029 32 1 0 4.024363 11.736124 5.972278 33 1 0 0.792810 12.501729 3.462250 34 1 0 0.850014 7.941969 5.352324 35 1 0 -2.242500 8.956747 4.125404 36 1 0 -2.739549 7.104411 8.979628 37 1 0 -0.985693 6.851836 10.484654 38 1 0 0.697473 5.832385 11.965092 39 1 0 3.163834 4.934676 8.549076 40 1 0 1.454575 5.937077 7.061519 41 1 0 1.972601 8.706125 2.481035 42 1 0 0.543378 10.955652 -0.885233 43 1 0 -1.529827 11.547841 0.425534 44 1 0 -0.974924 11.057096 4.874120 45 1 0 -0.276429 10.078954 6.177752 46 1 0 -0.498372 6.482906 3.651087 47 1 0 -2.273731 6.494762 3.601390 48 1 0 -1.346477 7.412752 2.400484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893178 0.000000 3 F 8.733752 5.428514 0.000000 4 O 4.621973 4.241504 4.796036 0.000000 5 N 5.414238 3.858021 5.491379 2.827880 0.000000 6 N 5.918004 5.159211 6.045182 3.047648 1.349147 7 N 7.604136 5.268410 5.338125 4.416638 2.190415 8 N 2.553793 5.229311 7.394453 2.726991 4.351588 9 N 9.344848 12.619547 13.023513 8.918717 10.074132 10 C 7.198483 5.800260 5.913022 3.990541 2.080816 11 C 6.558993 3.965879 5.037100 3.753425 1.344738 12 C 4.052466 3.005773 5.794389 2.422953 1.442429 13 C 4.016676 2.878498 4.879949 1.405044 2.474879 14 C 2.853986 2.985707 5.900306 2.441658 3.831610 15 C 3.744806 3.802982 5.648872 2.946837 5.025150 16 C 1.735287 4.200181 7.172778 2.922451 4.250532 17 C 1.714940 6.302314 9.520369 4.940261 5.874746 18 C 2.541740 6.310406 8.754517 4.026003 5.293374 19 C 8.184114 11.505264 12.134482 7.885885 9.077384 20 C 3.979966 7.583808 9.424294 4.683526 5.988096 21 C 4.700463 8.667763 10.762980 5.996110 6.959906 22 C 6.075074 9.888249 11.539809 6.874522 7.862360 23 C 6.759604 10.151821 11.112236 6.676461 7.915863 24 C 6.290313 9.249868 9.821249 5.529379 7.076738 25 C 4.973014 7.936104 8.907043 4.400203 6.065554 26 C 5.254815 2.375976 3.627872 2.357673 2.958189 27 C 6.423556 3.626432 2.351183 2.647272 3.572677 28 C 7.602496 4.082148 1.346378 4.033711 4.571784 29 C 7.848461 3.620339 2.355936 4.946551 5.045842 30 C 6.926593 2.346916 3.614131 4.796957 4.628492 31 C 5.593945 1.355652 4.073115 3.684536 3.622263 32 H 7.993289 6.874464 6.524187 4.708072 3.122816 33 H 6.729189 3.345738 4.853786 4.246153 2.133525 34 H 4.077084 4.769214 5.746980 0.978850 3.236695 35 H 2.858964 2.265117 6.244412 3.361210 4.105459 36 H 2.451049 7.214460 10.600102 6.001616 6.793128 37 H 4.426897 8.677713 11.295109 6.499823 7.202989 38 H 6.776659 10.749618 12.580375 7.893307 8.701932 39 H 7.115663 9.692832 9.658088 5.724975 7.416999 40 H 4.911206 7.321491 7.914946 3.567277 5.593075 41 H 6.561666 4.514848 2.592999 2.248545 3.694385 42 H 8.887281 4.508544 2.599758 5.991413 6.008522 43 H 7.368518 2.559790 4.514131 5.766997 5.365275 44 H 4.108712 2.313053 6.128135 3.364916 2.072395 45 H 3.472750 3.844692 6.735623 2.717704 2.046491 46 H 4.221842 4.646606 5.538214 2.604088 5.144196 47 H 3.518542 4.379309 6.626871 3.933270 5.938440 48 H 4.646065 3.475188 4.927555 3.337892 5.216115 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428672 6.389671 0.000000 9 N 9.081727 11.159595 7.616891 0.000000 10 C 1.321598 1.358164 5.709038 9.847520 0.000000 11 C 2.203397 1.322046 5.621569 11.239010 2.086615 12 C 2.430500 3.595007 3.343635 9.958968 3.466765 13 C 3.268438 4.342374 2.936232 9.932567 4.233659 14 C 4.599307 5.839092 2.466974 10.019210 5.691045 15 C 5.704440 6.833318 3.156328 10.327285 6.707234 16 C 4.710476 6.397717 1.304289 8.879952 5.968034 17 C 5.996139 8.001301 2.305012 7.760185 7.316606 18 C 5.206869 7.320620 1.376171 6.856121 6.511079 19 C 8.152250 10.289607 6.471216 1.163350 9.004938 20 C 5.574352 7.804109 2.454857 5.389468 6.796829 21 C 6.461362 8.718345 3.724411 4.831537 7.647340 22 C 7.174227 9.428687 4.867731 3.509043 8.249712 23 C 7.105850 9.309494 5.075063 2.592283 8.080132 24 C 6.307350 8.456520 4.238822 3.509303 7.275953 25 C 5.491219 7.665110 2.858261 4.832204 6.594065 26 C 3.957196 4.230315 4.394356 11.253173 4.541240 27 C 4.285942 4.257658 5.157055 11.402374 4.592365 28 C 5.350054 4.781159 6.511976 12.711332 5.402340 29 C 6.050695 5.253984 7.185975 13.809654 6.094409 30 C 5.822862 5.227430 6.663072 13.695302 6.055172 31 C 4.846004 4.735323 5.331352 12.482859 5.328976 32 H 2.100625 2.150666 6.334722 9.547789 1.081667 33 H 3.230928 2.150416 6.103818 12.181878 3.146738 34 H 3.243109 4.991760 1.871848 8.084177 4.357724 35 H 5.084458 6.085145 3.317763 10.924887 6.118962 36 H 6.860067 8.892977 3.349007 7.722101 8.169887 37 H 6.823497 9.041550 4.066005 5.637484 8.039296 38 H 7.994580 10.235009 5.828122 3.490093 9.041238 39 H 6.579944 8.606272 4.881068 3.490952 7.420828 40 H 5.109725 7.161981 2.511451 5.648263 6.180054 41 H 4.072211 4.329048 4.902320 10.586740 4.387553 42 H 6.987841 5.959515 8.262293 14.807527 6.901837 43 H 6.627975 5.917311 7.425744 14.614051 6.839248 44 H 3.262676 3.967539 4.052634 10.891571 4.125050 45 H 2.527350 4.201094 2.745519 9.134498 3.762616 46 H 5.591153 6.853124 2.959128 9.580192 6.575815 47 H 6.617723 7.836888 3.472848 10.541530 7.685003 48 H 6.028967 6.810029 4.157516 11.270941 6.880150 11 12 13 14 15 11 C 0.000000 12 C 2.515771 0.000000 13 C 3.324616 1.554222 0.000000 14 C 4.741728 2.544915 1.562860 0.000000 15 C 5.811136 3.913761 2.553552 1.532997 0.000000 16 C 5.413850 2.953155 2.505731 1.501884 2.481028 17 C 7.162728 4.732639 4.781303 3.914689 4.691837 18 C 6.619502 4.331707 4.226564 3.661955 4.345263 19 C 10.280804 8.883315 8.850639 8.888965 9.227989 20 C 7.321053 5.299351 5.225551 4.916097 5.463665 21 C 8.295333 6.323323 6.462107 6.129650 6.763729 22 C 9.166613 7.399341 7.522797 7.323878 7.871944 23 C 9.169367 7.597785 7.555068 7.514600 7.902861 24 C 8.297954 6.772603 6.532879 6.569563 6.831073 25 C 7.331670 5.582473 5.284245 5.209774 5.523475 26 C 3.187087 2.502826 1.520208 2.534756 3.001389 27 C 3.557520 3.558766 2.529382 3.631769 3.688125 28 C 4.185425 4.691580 3.804259 4.784191 4.697675 29 C 4.494127 5.048808 4.347020 5.135728 5.138162 30 C 4.200507 4.366725 3.844402 4.425718 4.666243 31 C 3.551867 3.092124 2.557076 3.118734 3.625089 32 H 3.131246 4.454038 5.157540 6.595831 7.552594 33 H 1.080664 2.847597 3.526526 4.801367 5.821339 34 H 4.364747 2.663511 1.921354 2.472135 3.048942 35 H 4.863024 2.745063 2.170143 1.093044 2.158205 36 H 8.081084 5.685936 5.840125 4.953267 5.697654 37 H 8.534819 6.468573 6.753666 6.299220 7.052476 38 H 9.998037 8.254005 8.482715 8.257840 8.857734 39 H 8.554665 7.242238 6.880377 7.045074 7.164539 40 H 6.798190 5.117215 4.578733 4.582193 4.735979 41 H 3.863775 3.802597 2.722958 3.875162 3.838175 42 H 5.318131 6.093954 5.431341 6.189487 6.109496 43 H 4.863877 5.049453 4.694523 5.099557 5.379638 44 H 2.727865 1.090508 2.193506 2.811137 4.225809 45 H 3.309894 1.091115 2.181702 2.753215 4.188191 46 H 5.988419 4.210902 2.772399 2.166508 1.092399 47 H 6.772868 4.711506 3.507575 2.172276 1.092945 48 H 5.768975 4.233587 2.815855 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726416 6.610154 5.692775 0.000000 20 C 3.590448 2.535615 1.466761 4.226117 0.000000 21 C 4.716929 3.032160 2.500745 3.716796 1.403202 22 C 5.971900 4.410159 3.771767 2.451249 2.424116 23 C 6.314502 5.205640 4.263852 1.428932 2.797185 24 C 5.532191 4.942879 3.760028 2.451194 2.424734 25 C 4.148584 3.760438 2.481919 3.717147 1.402993 26 C 3.850544 6.217396 5.715598 10.202032 6.705089 27 C 4.868773 7.214292 6.515893 10.419008 7.308429 28 C 6.129091 8.515550 7.875195 11.751058 8.693012 29 C 6.577132 8.977060 8.523961 12.809242 9.494924 30 C 5.864792 8.201907 7.933824 12.641620 9.044845 31 C 4.514013 6.830178 6.574584 11.406407 7.713089 32 H 6.758715 7.926878 7.031307 8.800952 7.105721 33 H 5.676863 7.564049 7.156356 11.193143 8.008731 34 H 2.412581 4.131548 3.108343 7.020823 3.706416 35 H 2.121051 4.272452 4.332268 9.781110 5.694181 36 H 3.491442 1.081058 2.215522 6.611645 2.942264 37 H 4.824479 2.746881 2.727973 4.584403 2.163215 38 H 6.862376 5.077626 4.648240 2.673125 3.409001 39 H 6.175216 5.882384 4.631249 2.673440 3.409764 40 H 3.766963 4.026881 2.681387 4.593311 2.152999 41 H 4.889192 7.110242 6.236237 9.646784 6.839685 42 H 7.644924 10.048578 9.603925 13.824362 10.567539 43 H 6.510092 8.765732 8.639058 13.542077 9.826075 44 H 3.359279 5.080063 4.953186 9.799768 6.063417 45 H 2.559115 3.872550 3.486213 8.044696 4.415631 46 H 2.756284 4.797753 4.168790 8.517905 5.050191 47 H 2.702930 4.532663 4.420975 9.432969 5.596820 48 H 3.435155 5.726838 5.396879 10.189248 6.502773 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967978 8.999643 8.949174 7.849385 6.649528 27 C 8.626950 9.520547 9.268553 8.057351 6.989103 28 C 10.013247 10.904849 10.627425 9.395435 8.354284 29 C 10.780189 11.772927 11.622210 10.444000 9.319456 30 C 10.267463 11.363564 11.376841 10.291306 9.073639 31 C 8.911901 10.034653 10.110749 9.076577 7.823969 32 H 7.865396 8.297432 8.020981 7.270824 6.783077 33 H 9.012764 9.970621 10.030393 9.139850 8.091164 34 H 5.029806 5.920528 5.767948 4.661175 3.470786 35 H 6.797958 8.064102 8.383658 7.524502 6.151328 36 H 2.940043 4.261536 5.278861 5.290431 4.290539 37 H 1.085433 2.135515 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144949 1.084694 41 H 8.174255 8.951522 8.567815 7.305553 6.341029 42 H 11.858754 12.839031 12.658809 11.460788 10.359800 43 H 11.003320 12.152301 12.248383 11.207899 9.956661 44 H 7.008992 8.164328 8.484998 7.726778 6.498036 45 H 5.334387 6.431918 6.740068 6.042501 4.861856 46 H 6.414692 7.393625 7.255641 6.089195 4.861873 47 H 6.811101 7.960422 8.092335 7.110069 5.798249 48 H 7.818068 8.910433 8.888893 7.764423 6.488265 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507291 5.412216 6.187535 6.972836 7.047363 33 H 3.029400 3.508782 3.876233 3.858900 3.416969 34 H 3.192586 3.612350 4.998958 5.878807 5.632094 35 H 2.761867 4.048081 5.009124 5.062323 4.101983 36 H 7.271815 8.289961 9.586953 10.019028 9.199575 37 H 8.272367 9.073385 10.446770 11.099634 10.461950 38 H 9.975263 10.539591 11.924883 12.764241 12.310583 39 H 8.075249 8.096816 9.378969 10.520014 10.510151 40 H 5.840289 6.067373 7.410398 8.422122 8.265130 41 H 2.147221 1.082981 2.149436 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383488 2.165420 1.084906 44 H 2.739430 3.977596 4.907965 4.960371 4.030945 45 H 3.453173 4.465099 5.683946 6.108620 5.413809 46 H 3.330033 3.685489 4.786077 5.491232 5.257724 47 H 4.009206 4.748955 5.679608 6.002463 5.433545 48 H 2.665091 3.207625 3.966940 4.283530 3.885934 31 32 33 34 35 31 C 0.000000 32 H 6.363726 0.000000 33 H 2.966033 4.162851 0.000000 34 H 4.428285 4.985624 4.936301 0.000000 35 H 2.822196 7.099961 4.713786 3.478326 0.000000 36 H 7.829355 8.731977 8.488231 5.171440 5.219358 37 H 9.082497 8.325771 9.186867 5.558688 6.815444 38 H 10.966880 9.046334 10.806830 6.942789 8.936766 39 H 9.374284 7.323939 9.421138 4.961531 8.060668 40 H 7.073769 6.435774 7.515805 2.703041 5.604243 41 H 3.371248 5.057608 4.094057 3.176230 4.531427 42 H 3.392061 7.729933 4.620951 6.934222 6.071509 43 H 2.137773 7.851806 3.940329 6.552803 4.572823 44 H 2.797357 5.163322 2.684255 3.641853 2.564915 45 H 4.096417 4.613593 3.793028 2.552824 3.055636 46 H 4.260104 7.310223 6.158656 2.615572 3.063796 47 H 4.433335 8.529887 6.745865 3.862378 2.517328 48 H 3.079621 7.764997 5.621529 3.717258 2.482363 36 37 38 39 40 36 H 0.000000 37 H 2.324846 0.000000 38 H 4.726962 2.462525 0.000000 39 H 6.304209 4.963924 4.307898 0.000000 40 H 4.757361 4.302272 4.962781 2.477741 0.000000 41 H 8.185447 8.731998 9.991580 7.243202 5.377435 42 H 11.087161 12.184157 13.834829 11.494569 9.442841 43 H 9.714938 11.114605 13.068616 11.478516 9.188233 44 H 5.965972 7.011592 8.965290 8.253402 6.074683 45 H 4.771308 5.428329 7.243974 6.627381 4.575212 46 H 5.813990 6.860847 8.424720 6.308650 3.967742 47 H 5.432688 7.011837 8.900467 7.515356 5.117008 48 H 6.732076 8.111633 9.907423 8.018039 5.634603 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465626 5.956985 4.509841 0.000000 45 H 4.539659 7.164247 6.067672 1.773165 0.000000 46 H 3.523837 6.455145 6.092754 4.758794 4.400552 47 H 4.916976 6.925708 6.014405 4.911378 4.844924 48 H 3.563086 5.188413 4.586176 4.420200 4.745671 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327057 0.0737501 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8659841743 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8115777202 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.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 4.00D-15 for 116. 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 4.22D-15 for 116. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2391 71. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 A.U. after 3 cycles NFock= 3 Conv=0.79D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000177 -0.000003045 -0.000001891 2 9 -0.000000456 -0.000001624 -0.000000942 3 9 0.000002163 0.000002628 0.000001260 4 8 0.000000621 0.000000763 0.000000254 5 7 -0.000002092 0.000000930 0.000000796 6 7 -0.000002086 0.000001289 0.000001260 7 7 -0.000002941 0.000002208 0.000001929 8 7 0.000000381 -0.000000885 -0.000000654 9 7 0.000000131 0.000001969 0.000001234 10 6 -0.000002705 0.000002276 0.000002017 11 6 -0.000002380 0.000001030 0.000001069 12 6 -0.000001492 -0.000000457 0.000000009 13 6 0.000000240 -0.000000099 -0.000000175 14 6 0.000000739 -0.000001346 -0.000000911 15 6 0.000002320 -0.000001066 -0.000001075 16 6 0.000000335 -0.000001622 -0.000001137 17 6 -0.000000436 -0.000002495 -0.000001606 18 6 0.000000043 -0.000001409 -0.000000846 19 6 -0.000000030 0.000001487 0.000000743 20 6 0.000000042 -0.000000685 -0.000000371 21 6 -0.000000698 -0.000001028 -0.000000582 22 6 -0.000000435 -0.000000480 -0.000000196 23 6 0.000000041 0.000000705 0.000000521 24 6 0.000000764 0.000001084 0.000000683 25 6 0.000000811 0.000000355 0.000000128 26 6 0.000000467 0.000000206 0.000000052 27 6 0.000001239 0.000001263 0.000000541 28 6 0.000001374 0.000001573 0.000000862 29 6 0.000001146 0.000000877 0.000000304 30 6 0.000000503 -0.000000232 -0.000000244 31 6 0.000000069 -0.000000530 -0.000000298 32 1 -0.000002990 0.000003068 0.000002481 33 1 -0.000002280 0.000000685 0.000000885 34 1 0.000000577 0.000000381 0.000000294 35 1 0.000000334 -0.000001966 -0.000001341 36 1 -0.000000654 -0.000003158 -0.000001853 37 1 -0.000001309 -0.000001849 -0.000000972 38 1 -0.000001236 -0.000000656 -0.000000237 39 1 0.000001342 0.000001923 0.000000982 40 1 0.000001307 0.000000706 0.000000184 41 1 0.000001445 0.000001848 0.000000910 42 1 0.000001358 0.000001142 0.000000494 43 1 0.000000141 -0.000000817 -0.000000549 44 1 -0.000001843 -0.000001009 -0.000000382 45 1 -0.000001715 -0.000000585 -0.000000051 46 1 0.000002706 -0.000000436 -0.000000765 47 1 0.000002717 -0.000001953 -0.000001730 48 1 0.000002599 -0.000000963 -0.000001086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003158 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000210 RMS 0.000000043 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= -1.82D-11 DEPred=-6.26D-12 R= 2.91D+00 Trust test= 2.91D+00 RLast= 5.86D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00233 0.00303 0.00338 0.00493 0.00650 Eigenvalues --- 0.00876 0.00968 0.01522 0.01602 0.01655 Eigenvalues --- 0.01811 0.01902 0.02045 0.02064 0.02125 Eigenvalues --- 0.02138 0.02155 0.02170 0.02181 0.02192 Eigenvalues --- 0.02197 0.02205 0.02216 0.02226 0.02235 Eigenvalues --- 0.02239 0.02242 0.02287 0.02291 0.02429 Eigenvalues --- 0.02491 0.02586 0.02949 0.03356 0.04683 Eigenvalues --- 0.04777 0.04912 0.05254 0.05472 0.05555 Eigenvalues --- 0.05635 0.06057 0.06111 0.06723 0.07239 Eigenvalues --- 0.07270 0.08464 0.08493 0.09356 0.12690 Eigenvalues --- 0.15111 0.15683 0.15753 0.15908 0.15986 Eigenvalues --- 0.15998 0.16001 0.16004 0.16008 0.16018 Eigenvalues --- 0.16028 0.16093 0.16157 0.16983 0.18546 Eigenvalues --- 0.19234 0.20685 0.21236 0.22009 0.22148 Eigenvalues --- 0.22581 0.22961 0.23376 0.23695 0.23972 Eigenvalues --- 0.24353 0.24736 0.24958 0.24986 0.25045 Eigenvalues --- 0.25244 0.25384 0.25831 0.26063 0.26984 Eigenvalues --- 0.27855 0.29295 0.29700 0.30201 0.30586 Eigenvalues --- 0.31881 0.33595 0.34382 0.34460 0.34584 Eigenvalues --- 0.34605 0.34814 0.34893 0.34976 0.35300 Eigenvalues --- 0.35362 0.35390 0.35425 0.35430 0.35458 Eigenvalues --- 0.35654 0.35916 0.36009 0.36657 0.37221 Eigenvalues --- 0.40647 0.41415 0.42219 0.42303 0.42871 Eigenvalues --- 0.42929 0.43769 0.45374 0.46344 0.46512 Eigenvalues --- 0.46818 0.47028 0.47166 0.47330 0.47776 Eigenvalues --- 0.48230 0.48371 0.49540 0.51755 0.52254 Eigenvalues --- 0.52932 0.54207 0.54768 0.56176 0.59428 Eigenvalues --- 0.63906 0.67584 1.25843 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-3.60624927D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32824262D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002188 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 -0.00000 0.00000 -0.00000 -0.00000 3.27922 R2 3.24077 -0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R4 2.54429 0.00000 0.00000 0.00000 0.00000 2.54429 R5 2.65515 0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.84976 0.00000 0.00000 0.00000 0.00000 1.84976 R7 2.54952 0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54119 -0.00000 0.00000 -0.00000 -0.00000 2.54119 R9 2.72580 0.00000 0.00000 0.00000 0.00000 2.72580 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49830 -0.00000 0.00000 -0.00000 -0.00000 2.49830 R13 2.46475 -0.00000 0.00000 0.00000 0.00000 2.46475 R14 2.60059 0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19841 0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06555 0.00000 0.00000 -0.00000 -0.00000 2.06555 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70029 -0.00000 0.00000 -0.00000 -0.00000 2.70029 R33 2.65167 -0.00000 0.00000 -0.00000 -0.00000 2.65167 R34 2.65127 -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 0.000131 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.174260D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995438 7.984306 6.706315 2 9 0 -2.014304 10.796732 2.824210 3 9 0 2.463740 9.476364 0.054279 4 8 0 1.049216 8.394196 4.507368 5 7 0 1.083031 11.160038 5.095511 6 7 0 2.108694 10.875577 5.924544 7 7 0 2.700850 12.490058 4.453929 8 7 0 -0.529431 7.361494 6.476602 9 7 0 3.814982 4.264220 11.912591 10 6 0 3.051096 11.699998 5.501661 11 6 0 1.454058 12.115003 4.224475 12 6 0 -0.144470 10.404107 5.144607 13 6 0 -0.084089 9.167660 4.204842 14 6 0 -1.387651 8.322016 4.372603 15 6 0 -1.376620 7.099751 3.447387 16 6 0 -1.519681 7.874236 5.800089 17 6 0 -2.201412 7.296727 8.061961 18 6 0 -0.888167 7.035722 7.764634 19 6 0 3.016083 4.736445 11.211058 20 6 0 0.111763 6.450623 8.664182 21 6 0 -0.089849 6.417317 10.052426 22 6 0 0.857276 5.852860 10.892012 23 6 0 2.034526 5.316014 10.349378 24 6 0 2.251842 5.351012 8.964595 25 6 0 1.295138 5.914778 8.134200 26 6 0 0.062859 9.644520 2.768860 27 6 0 1.203651 9.323512 2.033389 28 6 0 1.350573 9.800496 0.738771 29 6 0 0.394180 10.599687 0.128429 30 6 0 -0.749344 10.926287 0.851620 31 6 0 -0.894016 10.448219 2.145030 32 1 0 4.024359 11.736145 5.972252 33 1 0 0.792773 12.501749 3.462265 34 1 0 0.850016 7.941964 5.352326 35 1 0 -2.242497 8.956739 4.125400 36 1 0 -2.739543 7.104424 8.979633 37 1 0 -0.985663 6.851894 10.484659 38 1 0 0.697500 5.832435 11.965098 39 1 0 3.163801 4.934607 8.549069 40 1 0 1.454544 5.937017 7.061512 41 1 0 1.972611 8.706134 2.481043 42 1 0 0.543389 10.955661 -0.885226 43 1 0 -1.529823 11.547837 0.425535 44 1 0 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6.302308 9.520369 4.940259 5.874740 18 C 2.541740 6.310402 8.754518 4.026001 5.293375 19 C 8.184112 11.505264 12.134481 7.885884 9.077398 20 C 3.979965 7.583805 9.424295 4.683524 5.988102 21 C 4.700463 8.667751 10.762969 5.996097 6.959889 22 C 6.075074 9.888239 11.539799 6.874512 7.862350 23 C 6.759602 10.151820 11.112236 6.676460 7.915875 24 C 6.290311 9.249876 9.821261 5.529390 7.076773 25 C 4.973012 7.936112 8.907055 4.400216 6.065590 26 C 5.254812 2.375976 3.627872 2.357673 2.958183 27 C 6.423556 3.626432 2.351183 2.647273 3.572670 28 C 7.602496 4.082148 1.346378 4.033711 4.571774 29 C 7.848459 3.620339 2.355936 4.946552 5.045831 30 C 6.926589 2.346916 3.614131 4.796957 4.628482 31 C 5.593940 1.355652 4.073115 3.684536 3.622256 32 H 7.993291 6.874454 6.524150 4.708076 3.122816 33 H 6.729168 3.345726 4.853809 4.246174 2.133525 34 H 4.077083 4.769214 5.746980 0.978850 3.236704 35 H 2.858963 2.265114 6.244414 3.361210 4.105458 36 H 2.451050 7.214454 10.600103 6.001613 6.793120 37 H 4.426899 8.677691 11.295089 6.499802 7.202952 38 H 6.776661 10.749602 12.580358 7.893291 8.701909 39 H 7.115661 9.692847 9.658109 5.724995 7.417051 40 H 4.911202 7.321507 7.914971 3.567306 5.593133 41 H 6.561667 4.514848 2.592999 2.248546 3.694380 42 H 8.887280 4.508544 2.599758 5.991414 6.008510 43 H 7.368513 2.559790 4.514131 5.766997 5.365265 44 H 4.108693 2.313055 6.128134 3.364916 2.072395 45 H 3.472742 3.844696 6.735619 2.717704 2.046492 46 H 4.221848 4.646606 5.538225 2.604087 5.144198 47 H 3.518554 4.379306 6.626878 3.933269 5.938441 48 H 4.646072 3.475187 4.927561 3.337888 5.216112 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428685 6.389686 0.000000 9 N 9.081750 11.159630 7.616889 0.000000 10 C 1.321598 1.358164 5.709054 9.847555 0.000000 11 C 2.203397 1.322046 5.621579 11.239034 2.086615 12 C 2.430501 3.595007 3.343636 9.958970 3.466766 13 C 3.268432 4.342379 2.936233 9.932567 4.233658 14 C 4.599307 5.839095 2.466973 10.019207 5.691047 15 C 5.704436 6.833323 3.156325 10.327277 6.707234 16 C 4.710482 6.397721 1.304290 8.879951 5.968041 17 C 5.996143 8.001297 2.305012 7.760183 7.316610 18 C 5.206879 7.320628 1.376171 6.856120 6.511091 19 C 8.152272 10.289640 6.471215 1.163350 9.004972 20 C 5.574367 7.804126 2.454857 5.389467 6.796849 21 C 6.461353 8.718334 3.724408 4.831537 7.647334 22 C 7.174224 9.428684 4.867728 3.509043 8.249713 23 C 7.105871 9.309523 5.075062 2.592283 8.080163 24 C 6.307395 8.456578 4.238823 3.509302 7.276012 25 C 5.491264 7.665164 2.858263 4.832204 6.594120 26 C 3.957181 4.230312 4.394356 11.253172 4.541228 27 C 4.285919 4.257656 5.157056 11.402373 4.592347 28 C 5.350027 4.781150 6.511978 12.711331 5.402315 29 C 6.050671 5.253968 7.185976 13.809653 6.094384 30 C 5.822843 5.227413 6.663072 13.695301 6.055151 31 C 4.845991 4.735312 5.331352 12.482858 5.328961 32 H 2.100625 2.150666 6.334741 9.547834 1.081667 33 H 3.230928 2.150416 6.103825 12.181898 3.146738 34 H 3.243115 4.991780 1.871848 8.084176 4.357737 35 H 5.084459 6.085142 3.317764 10.924886 6.118962 36 H 6.860070 8.892970 3.349006 7.722098 8.169889 37 H 6.823468 9.041513 4.066000 5.637485 8.039266 38 H 7.994563 10.234990 5.828118 3.490093 9.041224 39 H 6.580008 8.606354 4.881071 3.490951 7.420910 40 H 5.109793 7.162061 2.511456 5.648263 6.180135 41 H 4.072187 4.329053 4.902322 10.586738 4.387538 42 H 6.987815 5.959496 8.262293 14.807526 6.901808 43 H 6.627959 5.917291 7.425744 14.614051 6.839227 44 H 3.262678 3.967535 4.052631 10.891572 4.125049 45 H 2.527356 4.201094 2.745522 9.134499 3.762620 46 H 5.591149 6.853135 2.959122 9.580181 6.575818 47 H 6.617722 7.836892 3.472846 10.541523 7.685005 48 H 6.028957 6.810030 4.157513 11.270932 6.880144 11 12 13 14 15 11 C 0.000000 12 C 2.515770 0.000000 13 C 3.324622 1.554222 0.000000 14 C 4.741730 2.544915 1.562861 0.000000 15 C 5.811141 3.913760 2.553552 1.532996 0.000000 16 C 5.413851 2.953152 2.505730 1.501884 2.481028 17 C 7.162719 4.732629 4.781299 3.914689 4.691842 18 C 6.619504 4.331702 4.226562 3.661955 4.345263 19 C 10.280826 8.883317 8.850639 8.888963 9.227982 20 C 7.321062 5.299349 5.225549 4.916096 5.463662 21 C 8.295317 6.323303 6.462094 6.129645 6.763729 22 C 9.166605 7.399326 7.522787 7.323874 7.871943 23 C 9.169386 7.597787 7.555067 7.514598 7.902855 24 C 8.297998 6.772621 6.532889 6.569564 6.831063 25 C 7.331712 5.582492 5.284257 5.209776 5.523466 26 C 3.187089 2.502825 1.520208 2.534756 3.001391 27 C 3.557526 3.558763 2.529382 3.631772 3.688130 28 C 4.185426 4.691577 3.804258 4.784194 4.697681 29 C 4.494121 5.048806 4.347020 5.135730 5.138168 30 C 4.200497 4.366724 3.844402 4.425718 4.666246 31 C 3.551860 3.092123 2.557076 3.118734 3.625091 32 H 3.131246 4.454038 5.157538 6.595833 7.552594 33 H 1.080664 2.847596 3.526536 4.801369 5.821347 34 H 4.364765 2.663513 1.921355 2.472135 3.048939 35 H 4.863020 2.745064 2.170144 1.093044 2.158205 36 H 8.081071 5.685924 5.840121 4.953268 5.697660 37 H 8.534779 6.468537 6.753644 6.299212 7.052480 38 H 9.998013 8.253980 8.482699 8.257835 8.857735 39 H 8.554730 7.242268 6.880395 7.045077 7.164526 40 H 6.798256 5.117252 4.578757 4.582197 4.735963 41 H 3.863786 3.802594 2.722958 3.875165 3.838181 42 H 5.318124 6.093952 5.431341 6.189489 6.109502 43 H 4.863864 5.049452 4.694523 5.099557 5.379640 44 H 2.727859 1.090508 2.193505 2.811133 4.225805 45 H 3.309892 1.091115 2.181703 2.753218 4.188193 46 H 5.988431 4.210902 2.772400 2.166508 1.092399 47 H 6.772872 4.711506 3.507575 2.172276 1.092945 48 H 5.768978 4.233586 2.815853 2.172032 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726414 6.610152 5.692774 0.000000 20 C 3.590448 2.535614 1.466761 4.226116 0.000000 21 C 4.716927 3.032162 2.500745 3.716796 1.403202 22 C 5.971899 4.410160 3.771767 2.451249 2.424116 23 C 6.314501 5.205638 4.263851 1.428932 2.797184 24 C 5.532192 4.942876 3.760028 2.451194 2.424733 25 C 4.148585 3.760435 2.481918 3.717146 1.402993 26 C 3.850544 6.217393 5.715596 10.202031 6.705087 27 C 4.868775 7.214291 6.515893 10.419007 7.308429 28 C 6.129093 8.515549 7.875194 11.751057 8.693011 29 C 6.577132 8.977058 8.523960 12.809241 9.494924 30 C 5.864791 8.201904 7.933821 12.641619 9.044843 31 C 4.514012 6.830173 6.574581 11.406406 7.713087 32 H 6.758725 7.926887 7.031324 8.800995 7.105747 33 H 5.676860 7.564034 7.156353 11.193161 8.008736 34 H 2.412581 4.131546 3.108341 7.020822 3.706415 35 H 2.121051 4.272452 4.332268 9.781109 5.694181 36 H 3.491443 1.081058 2.215521 6.611642 2.942262 37 H 4.824474 2.746886 2.727972 4.584403 2.163214 38 H 6.862374 5.077629 4.648240 2.673125 3.409001 39 H 6.175218 5.882380 4.631248 2.673439 3.409764 40 H 3.766965 4.026876 2.681385 4.593311 2.152999 41 H 4.889195 7.110242 6.236238 9.646783 6.839685 42 H 7.644925 10.048577 9.603924 13.824361 10.567538 43 H 6.510090 8.765727 8.639056 13.542076 9.826073 44 H 3.359271 5.080047 4.953177 9.799768 6.063412 45 H 2.559116 3.872541 3.486209 8.044696 4.415628 46 H 2.756283 4.797756 4.168788 8.517896 5.050186 47 H 2.702932 4.532672 4.420977 9.432963 5.596819 48 H 3.435156 5.726842 5.396878 10.189240 6.502770 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411227 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967966 8.999633 8.949173 7.849395 6.649538 27 C 8.626938 9.520536 9.268553 8.057362 6.989115 28 C 10.013235 10.904838 10.627424 9.395445 8.354295 29 C 10.780177 11.772916 11.622209 10.444010 9.319467 30 C 10.267451 11.363554 11.376840 10.291315 9.073648 31 C 8.911889 10.034643 10.110747 9.076586 7.823979 32 H 7.865396 8.297440 8.021020 7.270892 6.783140 33 H 9.012744 9.970609 10.030407 9.139889 8.091201 34 H 5.029795 5.920518 5.767946 4.661184 3.470798 35 H 6.797955 8.064100 8.383657 7.524504 6.151331 36 H 2.940047 4.261539 5.278858 5.290425 4.290533 37 H 1.085433 2.135516 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144950 1.084695 41 H 8.174244 8.951511 8.567814 7.305564 6.341042 42 H 11.858743 12.839021 12.658809 11.460798 10.359810 43 H 11.003308 12.152290 12.248382 11.207907 9.956670 44 H 7.008970 8.164310 8.484997 7.726792 6.498050 45 H 5.334365 6.431901 6.740068 6.042519 4.861875 46 H 6.414692 7.393622 7.255632 6.089181 4.861859 47 H 6.811109 7.960427 8.092331 7.110055 5.798235 48 H 7.818067 8.910430 8.888886 7.764413 6.488256 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507276 5.412193 6.187503 6.972805 7.047338 33 H 3.029413 3.508804 3.876252 3.858910 3.416969 34 H 3.192587 3.612350 4.998959 5.878808 5.632094 35 H 2.761867 4.048082 5.009125 5.062323 4.101982 36 H 7.271811 8.289960 9.586952 10.019026 9.199571 37 H 8.272346 9.073365 10.446750 11.099613 10.461928 38 H 9.975247 10.539575 11.924866 12.764224 12.310567 39 H 8.075267 8.096836 9.378989 10.520033 10.510168 40 H 5.840311 6.067398 7.410421 8.422144 8.265149 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383488 2.165420 1.084906 44 H 2.739430 3.977595 4.907964 4.960371 4.030945 45 H 3.453173 4.465096 5.683942 6.108618 5.413809 46 H 3.330036 3.685497 4.786086 5.491240 5.257728 47 H 4.009207 4.748959 5.679614 6.002467 5.433547 48 H 2.665092 3.207628 3.966946 4.283536 3.885938 31 32 33 34 35 31 C 0.000000 32 H 6.363709 0.000000 33 H 2.966033 4.162851 0.000000 34 H 4.428285 4.985636 4.936320 0.000000 35 H 2.822194 7.099961 4.713779 3.478327 0.000000 36 H 7.829351 8.731984 8.488211 5.171437 5.219358 37 H 9.082475 8.325745 9.186822 5.558670 6.815437 38 H 10.966864 9.046324 10.806803 6.942775 8.936762 39 H 9.374300 7.324033 9.421199 4.961548 8.060673 40 H 7.073788 6.435862 7.515865 2.703069 5.604248 41 H 3.371248 5.057586 4.094083 3.176230 4.531429 42 H 3.392062 7.729897 4.620959 6.934223 6.071509 43 H 2.137773 7.851781 3.940322 6.552803 4.572821 44 H 2.797357 5.163323 2.684244 3.641854 2.564911 45 H 4.096418 4.613598 3.793023 2.552826 3.055642 46 H 4.260107 7.310225 6.158672 2.615568 3.063796 47 H 4.433335 8.529889 6.745869 3.862376 2.517327 48 H 3.079623 7.764989 5.621538 3.717253 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324859 0.000000 38 H 4.726967 2.462526 0.000000 39 H 6.304201 4.963924 4.307898 0.000000 40 H 4.757351 4.302271 4.962781 2.477742 0.000000 41 H 8.185447 8.731979 9.991564 7.243223 5.377462 42 H 11.087160 12.184136 13.834812 11.494588 9.442862 43 H 9.714933 11.114583 13.068600 11.478533 9.188250 44 H 5.965955 7.011553 8.965263 8.253428 6.074713 45 H 4.771297 5.428290 7.243947 6.627410 4.575249 46 H 5.813995 6.860850 8.424720 6.308632 3.967721 47 H 5.432699 7.011853 8.900477 7.515335 5.116983 48 H 6.732082 8.111634 9.907421 8.018026 5.634590 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465625 5.956985 4.509841 0.000000 45 H 4.539655 7.164245 6.067673 1.773165 0.000000 46 H 3.523846 6.455154 6.092758 4.758792 4.400552 47 H 4.916982 6.925713 6.014405 4.911374 4.844928 48 H 3.563089 5.188419 4.586179 4.420198 4.745672 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327058 0.0737500 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8661014010 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8116949245 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= 0.000017 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3445. 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 4.00D-15 for 3445. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2355 79. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000285 -0.000002993 -0.000001844 2 9 -0.000000487 -0.000001579 -0.000000943 3 9 0.000002163 0.000002609 0.000001267 4 8 0.000000675 0.000000732 0.000000373 5 7 -0.000002032 0.000000669 0.000000853 6 7 -0.000002312 0.000001536 0.000001328 7 7 -0.000002687 0.000002164 0.000001830 8 7 0.000000349 -0.000000833 -0.000000694 9 7 0.000000116 0.000001975 0.000001222 10 6 -0.000002733 0.000002263 0.000001954 11 6 -0.000002497 0.000001072 0.000001213 12 6 -0.000001355 -0.000000336 -0.000000014 13 6 -0.000000013 -0.000000148 -0.000000148 14 6 0.000000806 -0.000001238 -0.000000987 15 6 0.000002259 -0.000001151 -0.000001141 16 6 0.000000508 -0.000001744 -0.000001054 17 6 -0.000000342 -0.000002559 -0.000001572 18 6 0.000000059 -0.000001404 -0.000000864 19 6 0.000000165 0.000001377 0.000000936 20 6 0.000000014 -0.000000657 -0.000000504 21 6 -0.000000705 -0.000001080 -0.000000549 22 6 -0.000000746 -0.000000353 -0.000000115 23 6 0.000000119 0.000000676 0.000000419 24 6 0.000000789 0.000001114 0.000000519 25 6 0.000000747 0.000000452 0.000000119 26 6 0.000000533 0.000000136 0.000000017 27 6 0.000001162 0.000001240 0.000000630 28 6 0.000001384 0.000001616 0.000000764 29 6 0.000001159 0.000000850 0.000000326 30 6 0.000000438 -0.000000225 -0.000000178 31 6 0.000000141 -0.000000529 -0.000000394 32 1 -0.000002990 0.000003059 0.000002484 33 1 -0.000002293 0.000000730 0.000000834 34 1 0.000000566 0.000000457 0.000000182 35 1 0.000000358 -0.000001984 -0.000001318 36 1 -0.000000725 -0.000003132 -0.000001880 37 1 -0.000001294 -0.000001911 -0.000000956 38 1 -0.000001240 -0.000000693 -0.000000202 39 1 0.000001390 0.000001942 0.000000978 40 1 0.000001345 0.000000707 0.000000231 41 1 0.000001458 0.000001841 0.000000912 42 1 0.000001361 0.000001141 0.000000485 43 1 0.000000153 -0.000000816 -0.000000547 44 1 -0.000001838 -0.000001023 -0.000000299 45 1 -0.000001694 -0.000000639 -0.000000122 46 1 0.000002719 -0.000000430 -0.000000756 47 1 0.000002731 -0.000001933 -0.000001718 48 1 0.000002597 -0.000000966 -0.000001079 ------------------------------------------------------------------- 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 0.000000110 RMS 0.000000030 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= -9.09D-12 DEPred=-1.17D-11 R= 7.75D-01 Trust test= 7.75D-01 RLast= 6.91D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00229 0.00286 0.00319 0.00443 0.00725 Eigenvalues --- 0.00869 0.00961 0.01518 0.01598 0.01655 Eigenvalues --- 0.01811 0.01902 0.02045 0.02065 0.02125 Eigenvalues --- 0.02138 0.02155 0.02170 0.02181 0.02192 Eigenvalues --- 0.02197 0.02205 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02242 0.02289 0.02290 0.02434 Eigenvalues --- 0.02490 0.02574 0.02930 0.03364 0.04681 Eigenvalues --- 0.04779 0.04899 0.05256 0.05491 0.05562 Eigenvalues --- 0.05636 0.06062 0.06078 0.06742 0.07244 Eigenvalues --- 0.07327 0.08458 0.08500 0.09363 0.12719 Eigenvalues --- 0.15272 0.15702 0.15771 0.15917 0.15987 Eigenvalues --- 0.15998 0.16001 0.16004 0.16008 0.16019 Eigenvalues --- 0.16030 0.16091 0.16175 0.17052 0.18568 Eigenvalues --- 0.19307 0.20641 0.21248 0.22012 0.22122 Eigenvalues --- 0.22551 0.22962 0.23391 0.23693 0.23982 Eigenvalues --- 0.24357 0.24740 0.24953 0.24981 0.25052 Eigenvalues --- 0.25249 0.25380 0.25829 0.26068 0.27065 Eigenvalues --- 0.27891 0.29298 0.29702 0.30199 0.30601 Eigenvalues --- 0.31921 0.33590 0.34387 0.34458 0.34589 Eigenvalues --- 0.34607 0.34816 0.34897 0.34982 0.35300 Eigenvalues --- 0.35363 0.35390 0.35420 0.35431 0.35460 Eigenvalues --- 0.35654 0.35916 0.36013 0.36659 0.37229 Eigenvalues --- 0.40865 0.41428 0.42294 0.42327 0.42819 Eigenvalues --- 0.42966 0.43808 0.45375 0.46279 0.46539 Eigenvalues --- 0.46809 0.46997 0.47170 0.47374 0.47781 Eigenvalues --- 0.48244 0.48444 0.49529 0.51820 0.52314 Eigenvalues --- 0.52949 0.54215 0.54714 0.56174 0.59434 Eigenvalues --- 0.64060 0.67638 1.25857 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-2.10787479D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.29043810D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002124 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 0.00000 0.00000 0.00000 0.00000 3.27922 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56181 -0.00000 0.00000 0.00000 0.00000 2.56181 R4 2.54429 0.00000 0.00000 -0.00000 -0.00000 2.54429 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.84976 -0.00000 0.00000 -0.00000 -0.00000 1.84976 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54119 -0.00000 0.00000 0.00000 0.00000 2.54119 R9 2.72580 -0.00000 0.00000 -0.00000 -0.00000 2.72580 R10 2.49746 -0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49830 0.00000 0.00000 0.00000 0.00000 2.49830 R13 2.46475 -0.00000 0.00000 -0.00000 -0.00000 2.46475 R14 2.60059 -0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19841 -0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 -0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06555 -0.00000 0.00000 0.00000 0.00000 2.06555 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70029 0.00000 0.00000 -0.00000 -0.00000 2.70029 R33 2.65167 0.00000 0.00000 0.00000 0.00000 2.65167 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65140 0.00000 0.00000 0.00000 0.00000 2.65140 R38 2.05055 0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64971 0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 -0.00000 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 1.56443 -0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85047 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.03241 D103 0.00100 -0.00000 0.00000 0.00000 0.00000 0.00100 D104 3.13693 0.00000 0.00000 0.00000 0.00000 3.13693 D105 -0.02773 0.00000 0.00000 0.00000 0.00000 -0.02773 D106 3.10241 0.00000 0.00000 0.00000 0.00000 3.10241 D107 -3.13141 0.00000 0.00000 -0.00000 -0.00000 -3.13141 D108 -0.00128 -0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.13922 0.00000 0.00000 0.00000 0.00000 3.13922 D110 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D111 0.00334 -0.00000 0.00000 0.00000 0.00000 0.00334 D112 -3.13584 -0.00000 0.00000 0.00000 0.00000 -3.13584 D113 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D114 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D115 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 D116 3.14016 -0.00000 0.00000 -0.00000 -0.00000 3.14016 D117 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D120 0.00010 -0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13079 -0.00000 0.00000 0.00000 0.00000 3.13079 D122 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-8.699724D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995442 7.984299 6.706314 2 9 0 -2.014303 10.796742 2.824212 3 9 0 2.463726 9.476347 0.054269 4 8 0 1.049214 8.394199 4.507366 5 7 0 1.083039 11.160034 5.095513 6 7 0 2.108691 10.875574 5.924560 7 7 0 2.700875 12.490032 4.453932 8 7 0 -0.529431 7.361501 6.476604 9 7 0 3.814989 4.264237 11.912594 10 6 0 3.051104 11.699981 5.501677 11 6 0 1.454082 12.114986 4.224471 12 6 0 -0.144468 10.404112 5.144606 13 6 0 -0.084091 9.167664 4.204840 14 6 0 -1.387654 8.322022 4.372604 15 6 0 -1.376629 7.099758 3.447387 16 6 0 -1.519683 7.874240 5.800090 17 6 0 -2.201416 7.296719 8.061959 18 6 0 -0.888168 7.035722 7.764634 19 6 0 3.016089 4.736459 11.211060 20 6 0 0.111763 6.450626 8.664182 21 6 0 -0.089864 6.417288 10.052423 22 6 0 0.857262 5.852835 10.892010 23 6 0 2.034530 5.316023 10.349379 24 6 0 2.251861 5.351052 8.964600 25 6 0 1.295156 5.914814 8.134203 26 6 0 0.062855 9.644522 2.768858 27 6 0 1.203643 9.323506 2.033383 28 6 0 1.350562 9.800487 0.738764 29 6 0 0.394171 10.599681 0.128423 30 6 0 -0.749349 10.926288 0.851618 31 6 0 -0.894019 10.448224 2.145029 32 1 0 4.024363 11.736125 5.972277 33 1 0 0.792808 12.501730 3.462250 34 1 0 0.850014 7.941969 5.352324 35 1 0 -2.242500 8.956747 4.125404 36 1 0 -2.739548 7.104411 8.979628 37 1 0 -0.985692 6.851838 10.484654 38 1 0 0.697474 5.832386 11.965092 39 1 0 3.163833 4.934674 8.549075 40 1 0 1.454574 5.937076 7.061519 41 1 0 1.972601 8.706125 2.481036 42 1 0 0.543379 10.955652 -0.885233 43 1 0 -1.529826 11.547841 0.425534 44 1 0 -0.974924 11.057096 4.874121 45 1 0 -0.276428 10.078954 6.177752 46 1 0 -0.498372 6.482906 3.651087 47 1 0 -2.273731 6.494761 3.601390 48 1 0 -1.346477 7.412752 2.400484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893178 0.000000 3 F 8.733752 5.428514 0.000000 4 O 4.621972 4.241504 4.796036 0.000000 5 N 5.414238 3.858021 5.491378 2.827880 0.000000 6 N 5.918005 5.159211 6.045180 3.047647 1.349147 7 N 7.604136 5.268409 5.338124 4.416638 2.190415 8 N 2.553793 5.229311 7.394453 2.726991 4.351588 9 N 9.344848 12.619547 13.023512 8.918717 10.074133 10 C 7.198484 5.800260 5.913020 3.990541 2.080815 11 C 6.558992 3.965878 5.037100 3.753426 1.344738 12 C 4.052465 3.005773 5.794389 2.422953 1.442429 13 C 4.016676 2.878498 4.879949 1.405044 2.474879 14 C 2.853986 2.985708 5.900306 2.441658 3.831610 15 C 3.744807 3.802982 5.648872 2.946836 5.025150 16 C 1.735287 4.200181 7.172778 2.922451 4.250532 17 C 1.714940 6.302315 9.520368 4.940261 5.874746 18 C 2.541740 6.310406 8.754517 4.026003 5.293374 19 C 8.184114 11.505265 12.134481 7.885885 9.077384 20 C 3.979966 7.583808 9.424294 4.683526 5.988096 21 C 4.700463 8.667763 10.762980 5.996109 6.959905 22 C 6.075074 9.888249 11.539809 6.874522 7.862360 23 C 6.759604 10.151821 11.112236 6.676461 7.915863 24 C 6.290313 9.249869 9.821249 5.529380 7.076739 25 C 4.973014 7.936105 8.907043 4.400203 6.065555 26 C 5.254815 2.375976 3.627872 2.357673 2.958189 27 C 6.423556 3.626432 2.351183 2.647272 3.572677 28 C 7.602496 4.082148 1.346378 4.033710 4.571783 29 C 7.848461 3.620339 2.355936 4.946551 5.045842 30 C 6.926593 2.346916 3.614131 4.796957 4.628491 31 C 5.593945 1.355652 4.073115 3.684536 3.622263 32 H 7.993289 6.874463 6.524185 4.708073 3.122816 33 H 6.729188 3.345736 4.853786 4.246153 2.133525 34 H 4.077084 4.769214 5.746979 0.978850 3.236695 35 H 2.858964 2.265118 6.244412 3.361210 4.105459 36 H 2.451049 7.214460 10.600102 6.001616 6.793128 37 H 4.426897 8.677712 11.295108 6.499823 7.202988 38 H 6.776659 10.749617 12.580374 7.893307 8.701931 39 H 7.115663 9.692833 9.658089 5.724975 7.417000 40 H 4.911206 7.321492 7.914946 3.567278 5.593076 41 H 6.561666 4.514848 2.592999 2.248545 3.694385 42 H 8.887281 4.508544 2.599758 5.991413 6.008522 43 H 7.368518 2.559790 4.514131 5.766997 5.365275 44 H 4.108711 2.313054 6.128135 3.364916 2.072395 45 H 3.472750 3.844693 6.735623 2.717704 2.046491 46 H 4.221842 4.646607 5.538214 2.604088 5.144196 47 H 3.518543 4.379309 6.626871 3.933270 5.938440 48 H 4.646065 3.475188 4.927555 3.337892 5.216115 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428673 6.389672 0.000000 9 N 9.081728 11.159597 7.616890 0.000000 10 C 1.321598 1.358164 5.709039 9.847521 0.000000 11 C 2.203397 1.322046 5.621569 11.239011 2.086615 12 C 2.430500 3.595007 3.343635 9.958967 3.466765 13 C 3.268438 4.342375 2.936232 9.932567 4.233659 14 C 4.599307 5.839093 2.466974 10.019210 5.691045 15 C 5.704439 6.833318 3.156328 10.327285 6.707234 16 C 4.710476 6.397717 1.304289 8.879952 5.968035 17 C 5.996140 8.001301 2.305012 7.760184 7.316606 18 C 5.206870 7.320620 1.376171 6.856121 6.511080 19 C 8.152250 10.289608 6.471216 1.163350 9.004939 20 C 5.574353 7.804110 2.454857 5.389467 6.796830 21 C 6.461362 8.718345 3.724411 4.831537 7.647340 22 C 7.174227 9.428687 4.867731 3.509043 8.249713 23 C 7.105851 9.309496 5.075063 2.592283 8.080134 24 C 6.307351 8.456523 4.238822 3.509303 7.275956 25 C 5.491221 7.665112 2.858261 4.832204 6.594067 26 C 3.957195 4.230315 4.394356 11.253172 4.541239 27 C 4.285940 4.257658 5.157055 11.402374 4.592364 28 C 5.350052 4.781159 6.511976 12.711332 5.402339 29 C 6.050694 5.253983 7.185975 13.809653 6.094408 30 C 5.822861 5.227429 6.663072 13.695302 6.055171 31 C 4.846003 4.735323 5.331353 12.482859 5.328975 32 H 2.100625 2.150666 6.334723 9.547791 1.081667 33 H 3.230928 2.150416 6.103818 12.181879 3.146738 34 H 3.243110 4.991761 1.871848 8.084177 4.357725 35 H 5.084458 6.085145 3.317763 10.924887 6.118963 36 H 6.860067 8.892977 3.349007 7.722101 8.169888 37 H 6.823497 9.041550 4.066005 5.637484 8.039296 38 H 7.994580 10.235009 5.828121 3.490093 9.041239 39 H 6.579946 8.606274 4.881068 3.490952 7.420830 40 H 5.109727 7.161984 2.511451 5.648263 6.180056 41 H 4.072209 4.329048 4.902320 10.586740 4.387553 42 H 6.987839 5.959513 8.262293 14.807527 6.901835 43 H 6.627974 5.917310 7.425744 14.614051 6.839247 44 H 3.262676 3.967539 4.052633 10.891570 4.125049 45 H 2.527350 4.201094 2.745519 9.134497 3.762616 46 H 5.591152 6.853124 2.959128 9.580192 6.575815 47 H 6.617723 7.836888 3.472848 10.541530 7.685003 48 H 6.028966 6.810029 4.157516 11.270941 6.880149 11 12 13 14 15 11 C 0.000000 12 C 2.515771 0.000000 13 C 3.324615 1.554222 0.000000 14 C 4.741728 2.544916 1.562860 0.000000 15 C 5.811136 3.913761 2.553552 1.532997 0.000000 16 C 5.413850 2.953155 2.505731 1.501884 2.481028 17 C 7.162728 4.732639 4.781303 3.914689 4.691838 18 C 6.619502 4.331707 4.226564 3.661955 4.345264 19 C 10.280805 8.883315 8.850639 8.888965 9.227989 20 C 7.321054 5.299351 5.225551 4.916097 5.463665 21 C 8.295333 6.323322 6.462106 6.129650 6.763729 22 C 9.166613 7.399340 7.522797 7.323877 7.871944 23 C 9.169368 7.597785 7.555068 7.514600 7.902861 24 C 8.297956 6.772604 6.532879 6.569563 6.831072 25 C 7.331671 5.582473 5.284246 5.209774 5.523475 26 C 3.187086 2.502826 1.520208 2.534756 3.001389 27 C 3.557519 3.558766 2.529382 3.631769 3.688125 28 C 4.185424 4.691580 3.804259 4.784191 4.697675 29 C 4.494126 5.048808 4.347020 5.135728 5.138162 30 C 4.200506 4.366726 3.844402 4.425718 4.666244 31 C 3.551866 3.092124 2.557076 3.118734 3.625089 32 H 3.131246 4.454038 5.157540 6.595831 7.552595 33 H 1.080664 2.847597 3.526526 4.801366 5.821338 34 H 4.364748 2.663511 1.921354 2.472135 3.048942 35 H 4.863024 2.745063 2.170143 1.093044 2.158205 36 H 8.081083 5.685935 5.840125 4.953267 5.697654 37 H 8.534818 6.468572 6.753665 6.299220 7.052477 38 H 9.998037 8.254004 8.482714 8.257840 8.857734 39 H 8.554667 7.242238 6.880378 7.045074 7.164538 40 H 6.798192 5.117216 4.578734 4.582193 4.735978 41 H 3.863775 3.802597 2.722958 3.875162 3.838175 42 H 5.318130 6.093955 5.431341 6.189487 6.109496 43 H 4.863876 5.049453 4.694523 5.099558 5.379638 44 H 2.727865 1.090508 2.193506 2.811137 4.225809 45 H 3.309894 1.091115 2.181702 2.753215 4.188191 46 H 5.988419 4.210902 2.772399 2.166508 1.092399 47 H 6.772868 4.711506 3.507575 2.172276 1.092945 48 H 5.768974 4.233587 2.815855 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726415 6.610153 5.692775 0.000000 20 C 3.590448 2.535615 1.466761 4.226117 0.000000 21 C 4.716929 3.032160 2.500745 3.716796 1.403202 22 C 5.971900 4.410159 3.771767 2.451249 2.424116 23 C 6.314502 5.205640 4.263852 1.428932 2.797185 24 C 5.532192 4.942879 3.760028 2.451194 2.424734 25 C 4.148585 3.760438 2.481919 3.717147 1.402993 26 C 3.850544 6.217396 5.715598 10.202032 6.705089 27 C 4.868773 7.214292 6.515893 10.419007 7.308429 28 C 6.129091 8.515550 7.875195 11.751058 8.693012 29 C 6.577132 8.977060 8.523961 12.809241 9.494924 30 C 5.864792 8.201907 7.933824 12.641620 9.044845 31 C 4.514013 6.830178 6.574584 11.406407 7.713089 32 H 6.758716 7.926879 7.031308 8.800954 7.105723 33 H 5.676862 7.564049 7.156356 11.193143 8.008731 34 H 2.412580 4.131548 3.108343 7.020823 3.706416 35 H 2.121051 4.272452 4.332268 9.781110 5.694181 36 H 3.491442 1.081058 2.215522 6.611645 2.942264 37 H 4.824479 2.746881 2.727973 4.584402 2.163215 38 H 6.862376 5.077626 4.648240 2.673125 3.409001 39 H 6.175216 5.882383 4.631249 2.673440 3.409764 40 H 3.766963 4.026881 2.681387 4.593311 2.152999 41 H 4.889192 7.110242 6.236237 9.646784 6.839685 42 H 7.644924 10.048578 9.603925 13.824361 10.567539 43 H 6.510092 8.765732 8.639058 13.542077 9.826075 44 H 3.359278 5.080062 4.953185 9.799767 6.063416 45 H 2.559116 3.872550 3.486213 8.044695 4.415630 46 H 2.756284 4.797753 4.168790 8.517905 5.050191 47 H 2.702930 4.532663 4.420975 9.432969 5.596820 48 H 3.435155 5.726838 5.396879 10.189248 6.502773 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403059 0.000000 24 C 2.793545 2.431378 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967978 8.999643 8.949173 7.849385 6.649528 27 C 8.626949 9.520546 9.268553 8.057352 6.989103 28 C 10.013246 10.904848 10.627425 9.395435 8.354284 29 C 10.780188 11.772926 11.622209 10.444000 9.319456 30 C 10.267463 11.363564 11.376841 10.291307 9.073639 31 C 8.911901 10.034653 10.110749 9.076578 7.823970 32 H 7.865397 8.297434 8.020983 7.270826 6.783079 33 H 9.012764 9.970621 10.030393 9.139851 8.091165 34 H 5.029806 5.920528 5.767948 4.661176 3.470786 35 H 6.797958 8.064102 8.383658 7.524502 6.151328 36 H 2.940043 4.261537 5.278861 5.290431 4.290539 37 H 1.085433 2.135515 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144949 1.084694 41 H 8.174254 8.951521 8.567815 7.305553 6.341029 42 H 11.858754 12.839031 12.658809 11.460788 10.359800 43 H 11.003320 12.152300 12.248383 11.207899 9.956661 44 H 7.008991 8.164326 8.484997 7.726778 6.498035 45 H 5.334386 6.431917 6.740067 6.042501 4.861856 46 H 6.414692 7.393625 7.255641 6.089195 4.861872 47 H 6.811101 7.960422 8.092335 7.110068 5.798249 48 H 7.818068 8.910433 8.888892 7.764422 6.488265 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507290 5.412215 6.187533 6.972835 7.047362 33 H 3.029400 3.508782 3.876233 3.858899 3.416968 34 H 3.192586 3.612349 4.998958 5.878807 5.632094 35 H 2.761867 4.048081 5.009124 5.062323 4.101983 36 H 7.271815 8.289961 9.586953 10.019028 9.199575 37 H 8.272367 9.073385 10.446770 11.099634 10.461949 38 H 9.975262 10.539591 11.924882 12.764240 12.310583 39 H 8.075249 8.096816 9.378969 10.520015 10.510151 40 H 5.840289 6.067374 7.410398 8.422123 8.265131 41 H 2.147221 1.082981 2.149436 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383488 2.165420 1.084906 44 H 2.739431 3.977597 4.907966 4.960372 4.030946 45 H 3.453173 4.465098 5.683945 6.108620 5.413810 46 H 3.330033 3.685489 4.786077 5.491232 5.257724 47 H 4.009206 4.748955 5.679609 6.002463 5.433545 48 H 2.665091 3.207625 3.966940 4.283530 3.885934 31 32 33 34 35 31 C 0.000000 32 H 6.363725 0.000000 33 H 2.966032 4.162851 0.000000 34 H 4.428285 4.985625 4.936302 0.000000 35 H 2.822196 7.099961 4.713785 3.478326 0.000000 36 H 7.829355 8.731977 8.488230 5.171440 5.219358 37 H 9.082497 8.325771 9.186865 5.558688 6.815443 38 H 10.966880 9.046334 10.806829 6.942788 8.936766 39 H 9.374284 7.323942 9.421140 4.961531 8.060668 40 H 7.073770 6.435778 7.515806 2.703042 5.604243 41 H 3.371248 5.057607 4.094057 3.176229 4.531427 42 H 3.392061 7.729931 4.620950 6.934222 6.071509 43 H 2.137773 7.851804 3.940328 6.552803 4.572823 44 H 2.797358 5.163322 2.684255 3.641853 2.564915 45 H 4.096417 4.613593 3.793028 2.552824 3.055637 46 H 4.260105 7.310223 6.158656 2.615572 3.063796 47 H 4.433335 8.529887 6.745865 3.862378 2.517328 48 H 3.079621 7.764997 5.621529 3.717258 2.482363 36 37 38 39 40 36 H 0.000000 37 H 2.324846 0.000000 38 H 4.726962 2.462525 0.000000 39 H 6.304209 4.963924 4.307898 0.000000 40 H 4.757361 4.302272 4.962781 2.477741 0.000000 41 H 8.185446 8.731998 9.991579 7.243202 5.377435 42 H 11.087161 12.184157 13.834828 11.494569 9.442841 43 H 9.714938 11.114604 13.068616 11.478517 9.188233 44 H 5.965970 7.011590 8.965288 8.253402 6.074683 45 H 4.771307 5.428328 7.243972 6.627381 4.575212 46 H 5.813990 6.860847 8.424720 6.308650 3.967742 47 H 5.432688 7.011838 8.900467 7.515355 5.117007 48 H 6.732077 8.111633 9.907423 8.018038 5.634603 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465626 5.956986 4.509842 0.000000 45 H 4.539658 7.164247 6.067673 1.773165 0.000000 46 H 3.523837 6.455145 6.092754 4.758794 4.400552 47 H 4.916976 6.925708 6.014405 4.911378 4.844925 48 H 3.563086 5.188413 4.586176 4.420200 4.745671 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327057 0.0737501 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8660083715 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8116019153 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.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 243. Iteration 1 A*A^-1 deviation from orthogonality is 3.15D-15 for 1327 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 243. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 1327 706. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000140 -0.000003054 -0.000001879 2 9 -0.000000442 -0.000001629 -0.000000925 3 9 0.000002159 0.000002629 0.000001262 4 8 0.000000656 0.000000747 0.000000252 5 7 -0.000002209 0.000000921 0.000000674 6 7 -0.000001962 0.000001285 0.000001407 7 7 -0.000003006 0.000002082 0.000001921 8 7 0.000000414 -0.000000890 -0.000000653 9 7 0.000000053 0.000002015 0.000001163 10 6 -0.000002697 0.000002353 0.000001955 11 6 -0.000002241 0.000001187 0.000001117 12 6 -0.000001546 -0.000000551 -0.000000028 13 6 0.000000243 -0.000000111 -0.000000164 14 6 0.000000745 -0.000001348 -0.000000901 15 6 0.000002319 -0.000001061 -0.000001066 16 6 0.000000266 -0.000001596 -0.000001182 17 6 -0.000000425 -0.000002492 -0.000001633 18 6 0.000000010 -0.000001431 -0.000000755 19 6 0.000000340 0.000001269 0.000001070 20 6 0.000000042 -0.000000683 -0.000000354 21 6 -0.000000711 -0.000001011 -0.000000668 22 6 -0.000000633 -0.000000384 -0.000000134 23 6 -0.000000106 0.000000788 0.000000410 24 6 0.000000786 0.000001095 0.000000448 25 6 0.000000745 0.000000386 0.000000133 26 6 0.000000444 0.000000213 0.000000058 27 6 0.000001288 0.000001258 0.000000503 28 6 0.000001353 0.000001582 0.000000869 29 6 0.000001156 0.000000872 0.000000305 30 6 0.000000526 -0.000000236 -0.000000264 31 6 0.000000019 -0.000000507 -0.000000296 32 1 -0.000003017 0.000003059 0.000002473 33 1 -0.000002286 0.000000674 0.000000899 34 1 0.000000573 0.000000373 0.000000319 35 1 0.000000329 -0.000001955 -0.000001344 36 1 -0.000000638 -0.000003155 -0.000001870 37 1 -0.000001286 -0.000001859 -0.000000967 38 1 -0.000001211 -0.000000671 -0.000000196 39 1 0.000001385 0.000001898 0.000000998 40 1 0.000001318 0.000000698 0.000000191 41 1 0.000001441 0.000001850 0.000000912 42 1 0.000001354 0.000001141 0.000000502 43 1 0.000000140 -0.000000819 -0.000000546 44 1 -0.000001857 -0.000000987 -0.000000406 45 1 -0.000001714 -0.000000590 -0.000000027 46 1 0.000002707 -0.000000437 -0.000000766 47 1 0.000002716 -0.000001954 -0.000001731 48 1 0.000002600 -0.000000962 -0.000001091 ------------------------------------------------------------------- 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 0.000000283 RMS 0.000000050 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= -2.18D-11 DEPred=-8.70D-12 R= 2.51D+00 Trust test= 2.51D+00 RLast= 6.74D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00232 0.00303 0.00341 0.00504 0.00640 Eigenvalues --- 0.00876 0.00969 0.01525 0.01607 0.01655 Eigenvalues --- 0.01811 0.01902 0.02045 0.02064 0.02125 Eigenvalues --- 0.02138 0.02155 0.02170 0.02181 0.02192 Eigenvalues --- 0.02197 0.02205 0.02216 0.02226 0.02235 Eigenvalues --- 0.02239 0.02242 0.02288 0.02294 0.02430 Eigenvalues --- 0.02491 0.02591 0.02940 0.03369 0.04683 Eigenvalues --- 0.04780 0.04915 0.05254 0.05474 0.05556 Eigenvalues --- 0.05635 0.06056 0.06135 0.06721 0.07240 Eigenvalues --- 0.07270 0.08459 0.08494 0.09357 0.12693 Eigenvalues --- 0.15121 0.15664 0.15758 0.15909 0.15987 Eigenvalues --- 0.15998 0.16001 0.16004 0.16008 0.16018 Eigenvalues --- 0.16028 0.16094 0.16160 0.16986 0.18548 Eigenvalues --- 0.19246 0.20698 0.21236 0.22010 0.22160 Eigenvalues --- 0.22598 0.22962 0.23373 0.23694 0.23971 Eigenvalues --- 0.24361 0.24739 0.24958 0.24986 0.25049 Eigenvalues --- 0.25253 0.25389 0.25832 0.26062 0.26994 Eigenvalues --- 0.27834 0.29296 0.29705 0.30199 0.30584 Eigenvalues --- 0.31892 0.33602 0.34386 0.34461 0.34591 Eigenvalues --- 0.34609 0.34815 0.34895 0.34975 0.35298 Eigenvalues --- 0.35363 0.35389 0.35417 0.35431 0.35458 Eigenvalues --- 0.35655 0.35917 0.36008 0.36665 0.37216 Eigenvalues --- 0.40988 0.41419 0.42180 0.42307 0.42816 Eigenvalues --- 0.42957 0.43772 0.45375 0.46207 0.46506 Eigenvalues --- 0.46820 0.46966 0.47165 0.47329 0.47780 Eigenvalues --- 0.48228 0.48373 0.49530 0.51672 0.52234 Eigenvalues --- 0.53009 0.54223 0.54808 0.56177 0.59400 Eigenvalues --- 0.63862 0.67564 1.25881 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-4.28872438D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32354072D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002291 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 -0.00000 0.00000 -0.00000 -0.00000 3.27922 R2 3.24077 -0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R4 2.54429 0.00000 0.00000 0.00000 0.00000 2.54429 R5 2.65515 0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.84976 0.00000 0.00000 0.00000 0.00000 1.84976 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54119 -0.00000 0.00000 0.00000 0.00000 2.54119 R9 2.72580 0.00000 0.00000 0.00000 0.00000 2.72580 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49830 -0.00000 0.00000 -0.00000 -0.00000 2.49830 R13 2.46475 0.00000 0.00000 0.00000 0.00000 2.46475 R14 2.60059 0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06555 0.00000 0.00000 -0.00000 -0.00000 2.06555 R26 2.06433 0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70029 0.00000 0.00000 0.00000 0.00000 2.70029 R33 2.65167 -0.00000 0.00000 -0.00000 -0.00000 2.65167 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65140 -0.00000 0.00000 -0.00000 -0.00000 2.65140 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64971 0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 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 1.56443 0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85047 0.00000 0.00000 0.00000 0.00000 1.85047 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11243 0.00000 0.00000 0.00000 0.00000 2.11243 A5 2.25108 -0.00000 0.00000 -0.00000 -0.00000 2.25108 A6 1.78642 -0.00000 0.00000 -0.00000 -0.00000 1.78642 A7 1.78448 0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96125 0.00000 0.00000 -0.00000 -0.00000 1.96125 A9 2.01067 -0.00000 0.00000 0.00000 0.00000 2.01067 A10 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15103 -0.00000 0.00000 -0.00000 -0.00000 2.15103 A12 1.92756 0.00000 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 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90267 -0.00000 0.00000 -0.00000 -0.00000 1.90267 A17 1.86640 -0.00000 0.00000 0.00000 0.00000 1.86640 A18 1.93475 -0.00000 0.00000 -0.00000 -0.00000 1.93475 A19 1.91788 -0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89779 0.00000 0.00000 0.00000 0.00000 1.89779 A21 1.91674 0.00000 0.00000 0.00000 0.00000 1.91674 A22 1.93029 0.00000 0.00000 -0.00000 -0.00000 1.93029 A23 1.87349 -0.00000 0.00000 0.00000 0.00000 1.87349 A24 1.91044 -0.00000 0.00000 -0.00000 -0.00000 1.91044 A25 1.90219 -0.00000 0.00000 -0.00000 -0.00000 1.90219 A26 1.93023 0.00000 0.00000 0.00000 0.00000 1.93024 A27 1.93973 0.00000 0.00000 -0.00000 -0.00000 1.93973 A28 1.91418 -0.00000 0.00000 -0.00000 -0.00000 1.91418 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91405 0.00000 0.00000 0.00000 0.00000 1.91406 A31 1.90935 0.00000 0.00000 0.00000 0.00000 1.90935 A32 1.89582 -0.00000 0.00000 0.00000 0.00000 1.89583 A33 1.92139 0.00000 0.00000 0.00000 0.00000 1.92139 A34 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A35 1.92829 -0.00000 0.00000 -0.00000 -0.00000 1.92829 A36 1.89764 -0.00000 0.00000 -0.00000 -0.00000 1.89764 A37 1.89452 -0.00000 0.00000 -0.00000 -0.00000 1.89452 A38 1.89240 -0.00000 0.00000 -0.00000 -0.00000 1.89240 A39 1.98203 -0.00000 0.00000 0.00000 0.00000 1.98203 A40 2.15581 0.00000 0.00000 0.00000 0.00000 2.15582 A41 2.14534 0.00000 0.00000 -0.00000 -0.00000 2.14534 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10815 0.00000 0.00000 0.00000 0.00000 2.10815 A44 2.24822 -0.00000 0.00000 -0.00000 -0.00000 2.24822 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08372 0.00000 0.00000 -0.00000 -0.00000 2.08372 A47 2.20894 0.00000 0.00000 -0.00000 -0.00000 2.20894 A48 2.11562 -0.00000 0.00000 -0.00000 -0.00000 2.11562 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07813 0.00000 0.00000 0.00000 0.00000 2.07813 A51 2.10696 0.00000 0.00000 -0.00000 -0.00000 2.10696 A52 2.09791 -0.00000 0.00000 -0.00000 -0.00000 2.09791 A53 2.07814 0.00000 0.00000 0.00000 0.00000 2.07814 A54 2.08860 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A55 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A56 2.09302 -0.00000 0.00000 0.00000 0.00000 2.09302 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09348 -0.00000 0.00000 -0.00000 -0.00000 2.09348 A59 2.09722 -0.00000 0.00000 0.00000 0.00000 2.09722 A60 2.08824 -0.00000 0.00000 -0.00000 -0.00000 2.08824 A61 2.09302 -0.00000 0.00000 -0.00000 -0.00000 2.09302 A62 2.10192 0.00000 0.00000 0.00000 0.00000 2.10192 A63 2.10717 -0.00000 0.00000 -0.00000 -0.00000 2.10717 A64 2.08254 -0.00000 0.00000 -0.00000 -0.00000 2.08253 A65 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A66 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A67 2.13671 -0.00000 0.00000 -0.00000 -0.00000 2.13671 A68 2.04572 0.00000 0.00000 0.00000 0.00000 2.04572 A69 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A70 2.08747 0.00000 0.00000 -0.00000 -0.00000 2.08747 A71 2.10189 0.00000 0.00000 0.00000 0.00000 2.10189 A72 2.07048 -0.00000 0.00000 0.00000 0.00000 2.07048 A73 2.07697 -0.00000 0.00000 -0.00000 -0.00000 2.07697 A74 2.13573 0.00000 0.00000 0.00000 0.00000 2.13573 A75 2.06327 -0.00000 0.00000 -0.00000 -0.00000 2.06327 A76 2.10042 0.00000 0.00000 0.00000 0.00000 2.10042 A77 2.11950 -0.00000 0.00000 0.00000 0.00000 2.11950 A78 2.08233 0.00000 0.00000 0.00000 0.00000 2.08233 A79 2.11929 0.00000 0.00000 0.00000 0.00000 2.11929 A80 2.08156 -0.00000 0.00000 -0.00000 -0.00000 2.08156 A81 2.08326 -0.00000 0.00000 0.00000 0.00000 2.08326 A82 2.05437 0.00000 0.00000 0.00000 0.00000 2.05437 A83 2.14550 -0.00000 0.00000 -0.00000 -0.00000 2.14550 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14206 0.00000 0.00000 -0.00000 -0.00000 3.14206 D1 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D2 3.14059 0.00000 0.00000 0.00000 0.00000 3.14060 D3 0.00746 -0.00000 0.00000 -0.00000 -0.00000 0.00746 D4 -3.10984 -0.00000 0.00000 0.00000 0.00000 -3.10984 D5 1.28385 -0.00000 0.00000 0.00000 0.00000 1.28385 D6 -0.82652 0.00000 0.00000 0.00000 0.00000 -0.82652 D7 -2.93370 -0.00000 0.00000 0.00000 0.00000 -2.93370 D8 0.00848 0.00000 0.00000 0.00000 0.00000 0.00848 D9 3.06138 0.00000 0.00000 0.00000 0.00000 3.06138 D10 -0.01004 -0.00000 0.00000 -0.00000 -0.00000 -0.01004 D11 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D12 -3.05385 -0.00000 0.00000 -0.00000 -0.00000 -3.05385 D13 0.09595 0.00000 0.00000 -0.00000 -0.00000 0.09595 D14 -1.55452 0.00000 0.00000 0.00001 0.00001 -1.55451 D15 2.58922 0.00000 0.00000 0.00001 0.00001 2.58923 D16 0.54032 0.00000 0.00000 0.00001 0.00001 0.54034 D17 1.47963 0.00000 0.00000 0.00001 0.00001 1.47965 D18 -0.65981 0.00000 0.00000 0.00002 0.00002 -0.65980 D19 -2.70871 0.00000 0.00000 0.00002 0.00002 -2.70869 D20 -0.00450 -0.00000 0.00000 -0.00000 -0.00000 -0.00450 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D23 -3.13479 -0.00000 0.00000 -0.00000 -0.00000 -3.13479 D24 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D25 3.13966 -0.00000 0.00000 0.00000 0.00000 3.13966 D26 -0.00881 -0.00000 0.00000 -0.00000 -0.00000 -0.00881 D27 3.13451 -0.00000 0.00000 -0.00000 -0.00000 3.13451 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13811 0.00000 0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.303997D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995437 7.984308 6.706316 2 9 0 -2.014304 10.796731 2.824210 3 9 0 2.463741 9.476364 0.054280 4 8 0 1.049217 8.394196 4.507369 5 7 0 1.083031 11.160039 5.095510 6 7 0 2.108693 10.875579 5.924544 7 7 0 2.700848 12.490060 4.453929 8 7 0 -0.529430 7.361494 6.476602 9 7 0 3.814981 4.264217 11.912591 10 6 0 3.051095 11.700001 5.501661 11 6 0 1.454056 12.115004 4.224475 12 6 0 -0.144471 10.404107 5.144607 13 6 0 -0.084088 9.167660 4.204842 14 6 0 -1.387651 8.322015 4.372603 15 6 0 -1.376619 7.099750 3.447387 16 6 0 -1.519681 7.874236 5.800089 17 6 0 -2.201412 7.296729 8.061962 18 6 0 -0.888166 7.035723 7.764634 19 6 0 3.016083 4.736443 11.211058 20 6 0 0.111763 6.450623 8.664182 21 6 0 -0.089848 6.417319 10.052426 22 6 0 0.857276 5.852861 10.892013 23 6 0 2.034525 5.316012 10.349378 24 6 0 2.251840 5.351008 8.964595 25 6 0 1.295137 5.914775 8.134199 26 6 0 0.062859 9.644520 2.768860 27 6 0 1.203652 9.323512 2.033389 28 6 0 1.350573 9.800497 0.738771 29 6 0 0.394180 10.599687 0.128429 30 6 0 -0.749344 10.926286 0.851620 31 6 0 -0.894016 10.448219 2.145030 32 1 0 4.024358 11.736148 5.972251 33 1 0 0.792771 12.501750 3.462265 34 1 0 0.850017 7.941964 5.352326 35 1 0 -2.242497 8.956738 4.125399 36 1 0 -2.739542 7.104427 8.979633 37 1 0 -0.985660 6.851899 10.484659 38 1 0 0.697502 5.832438 11.965098 39 1 0 3.163798 4.934601 8.549068 40 1 0 1.454542 5.937013 7.061512 41 1 0 1.972611 8.706134 2.481043 42 1 0 0.543389 10.955661 -0.885226 43 1 0 -1.529823 11.547836 0.425535 44 1 0 -0.974931 11.057086 4.874122 45 1 0 -0.276427 10.078950 6.177754 46 1 0 -0.498362 6.482900 3.651092 47 1 0 -2.273721 6.494753 3.601386 48 1 0 -1.346463 7.412743 2.400484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893168 0.000000 3 F 8.733753 5.428514 0.000000 4 O 4.621970 4.241504 4.796037 0.000000 5 N 5.414228 3.858015 5.491369 2.827886 0.000000 6 N 5.918003 5.159205 6.045152 3.047644 1.349147 7 N 7.604125 5.268397 5.338117 4.416655 2.190415 8 N 2.553793 5.229309 7.394456 2.726991 4.351596 9 N 9.344847 12.619547 13.023512 8.918716 10.074150 10 C 7.198480 5.800250 5.912995 3.990548 2.080815 11 C 6.558977 3.965868 5.037104 3.753443 1.344738 12 C 4.052453 3.005773 5.794386 2.422953 1.442429 13 C 4.016671 2.878498 4.879949 1.405044 2.474880 14 C 2.853987 2.985705 5.900310 2.441658 3.831611 15 C 3.744814 3.802981 5.648879 2.946835 5.025150 16 C 1.735287 4.200177 7.172781 2.922451 4.250533 17 C 1.714940 6.302307 9.520369 4.940258 5.874739 18 C 2.541740 6.310401 8.754518 4.026001 5.293376 19 C 8.184113 11.505264 12.134482 7.885884 9.077400 20 C 3.979965 7.583805 9.424295 4.683524 5.988103 21 C 4.700464 8.667750 10.762969 5.996096 6.959888 22 C 6.075074 9.888239 11.539799 6.874511 7.862349 23 C 6.759602 10.151820 11.112237 6.676460 7.915877 24 C 6.290311 9.249876 9.821262 5.529391 7.076777 25 C 4.973012 7.936113 8.907057 4.400217 6.065593 26 C 5.254811 2.375976 3.627872 2.357673 2.958183 27 C 6.423555 3.626433 2.351183 2.647273 3.572670 28 C 7.602496 4.082148 1.346378 4.033711 4.571773 29 C 7.848459 3.620339 2.355936 4.946552 5.045831 30 C 6.926589 2.346917 3.614131 4.796957 4.628481 31 C 5.593939 1.355652 4.073115 3.684536 3.622255 32 H 7.993289 6.874453 6.524150 4.708077 3.122816 33 H 6.729166 3.345725 4.853809 4.246175 2.133525 34 H 4.077082 4.769214 5.746981 0.978850 3.236705 35 H 2.858963 2.265114 6.244413 3.361210 4.105457 36 H 2.451050 7.214452 10.600103 6.001613 6.793119 37 H 4.426899 8.677689 11.295088 6.499801 7.202949 38 H 6.776661 10.749601 12.580357 7.893290 8.701907 39 H 7.115660 9.692848 9.658112 5.724996 7.417056 40 H 4.911201 7.321508 7.914973 3.567308 5.593137 41 H 6.561667 4.514848 2.592999 2.248546 3.694380 42 H 8.887280 4.508544 2.599758 5.991414 6.008510 43 H 7.368512 2.559790 4.514131 5.766997 5.365265 44 H 4.108691 2.313054 6.128134 3.364916 2.072395 45 H 3.472740 3.844695 6.735619 2.717704 2.046492 46 H 4.221848 4.646607 5.538226 2.604087 5.144199 47 H 3.518556 4.379306 6.626879 3.933269 5.938441 48 H 4.646073 3.475188 4.927561 3.337888 5.216112 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428686 6.389687 0.000000 9 N 9.081753 11.159634 7.616889 0.000000 10 C 1.321598 1.358164 5.709055 9.847559 0.000000 11 C 2.203397 1.322046 5.621580 11.239037 2.086615 12 C 2.430501 3.595007 3.343636 9.958972 3.466766 13 C 3.268433 4.342379 2.936233 9.932567 4.233658 14 C 4.599307 5.839095 2.466973 10.019207 5.691047 15 C 5.704436 6.833323 3.156324 10.327276 6.707235 16 C 4.710482 6.397721 1.304290 8.879951 5.968041 17 C 5.996143 8.001296 2.305012 7.760184 7.316609 18 C 5.206880 7.320628 1.376171 6.856120 6.511092 19 C 8.152275 10.289643 6.471215 1.163350 9.004975 20 C 5.574369 7.804127 2.454857 5.389467 6.796851 21 C 6.461352 8.718333 3.724408 4.831537 7.647333 22 C 7.174224 9.428684 4.867728 3.509044 8.249713 23 C 7.105874 9.309526 5.075062 2.592283 8.080166 24 C 6.307400 8.456582 4.238823 3.509302 7.276017 25 C 5.491269 7.665168 2.858263 4.832204 6.594125 26 C 3.957181 4.230312 4.394356 11.253172 4.541228 27 C 4.285919 4.257656 5.157057 11.402374 4.592347 28 C 5.350027 4.781150 6.511978 12.711332 5.402315 29 C 6.050671 5.253968 7.185976 13.809653 6.094383 30 C 5.822843 5.227412 6.663072 13.695302 6.055150 31 C 4.845990 4.735311 5.331352 12.482859 5.328961 32 H 2.100625 2.150666 6.334742 9.547839 1.081667 33 H 3.230928 2.150416 6.103825 12.181901 3.146738 34 H 3.243116 4.991781 1.871848 8.084176 4.357739 35 H 5.084459 6.085142 3.317764 10.924886 6.118962 36 H 6.860069 8.892969 3.349006 7.722098 8.169888 37 H 6.823465 9.041511 4.066000 5.637485 8.039263 38 H 7.994562 10.234988 5.828118 3.490093 9.041223 39 H 6.580015 8.606361 4.881071 3.490951 7.420918 40 H 5.109799 7.162067 2.511456 5.648264 6.180141 41 H 4.072187 4.329053 4.902322 10.586739 4.387539 42 H 6.987815 5.959495 8.262294 14.807527 6.901808 43 H 6.627958 5.917290 7.425744 14.614051 6.839226 44 H 3.262678 3.967535 4.052631 10.891573 4.125049 45 H 2.527356 4.201094 2.745522 9.134500 3.762620 46 H 5.591150 6.853136 2.959122 9.580180 6.575819 47 H 6.617723 7.836892 3.472845 10.541522 7.685005 48 H 6.028958 6.810030 4.157512 11.270931 6.880144 11 12 13 14 15 11 C 0.000000 12 C 2.515770 0.000000 13 C 3.324622 1.554222 0.000000 14 C 4.741730 2.544915 1.562861 0.000000 15 C 5.811142 3.913760 2.553552 1.532996 0.000000 16 C 5.413851 2.953152 2.505730 1.501884 2.481029 17 C 7.162718 4.732628 4.781299 3.914689 4.691842 18 C 6.619504 4.331702 4.226562 3.661954 4.345263 19 C 10.280829 8.883318 8.850639 8.888963 9.227981 20 C 7.321063 5.299349 5.225549 4.916096 5.463662 21 C 8.295316 6.323302 6.462093 6.129645 6.763729 22 C 9.166604 7.399325 7.522786 7.323874 7.871942 23 C 9.169388 7.597787 7.555067 7.514598 7.902854 24 C 8.298002 6.772623 6.532890 6.569564 6.831061 25 C 7.331715 5.582494 5.284258 5.209776 5.523464 26 C 3.187089 2.502825 1.520208 2.534756 3.001392 27 C 3.557526 3.558764 2.529382 3.631772 3.688130 28 C 4.185426 4.691577 3.804259 4.784194 4.697681 29 C 4.494121 5.048805 4.347020 5.135730 5.138168 30 C 4.200497 4.366724 3.844402 4.425718 4.666247 31 C 3.551860 3.092123 2.557076 3.118733 3.625091 32 H 3.131246 4.454038 5.157538 6.595833 7.552594 33 H 1.080664 2.847596 3.526536 4.801369 5.821347 34 H 4.364766 2.663513 1.921355 2.472135 3.048938 35 H 4.863020 2.745063 2.170144 1.093044 2.158205 36 H 8.081070 5.685923 5.840120 4.953268 5.697660 37 H 8.534776 6.468535 6.753643 6.299212 7.052480 38 H 9.998012 8.253979 8.482698 8.257835 8.857734 39 H 8.554736 7.242271 6.880396 7.045077 7.164524 40 H 6.798262 5.117255 4.578759 4.582197 4.735962 41 H 3.863787 3.802594 2.722958 3.875165 3.838181 42 H 5.318124 6.093952 5.431341 6.189489 6.109502 43 H 4.863863 5.049451 4.694523 5.099557 5.379641 44 H 2.727859 1.090508 2.193505 2.811133 4.225805 45 H 3.309892 1.091115 2.181703 2.753218 4.188193 46 H 5.988431 4.210902 2.772400 2.166508 1.092399 47 H 6.772872 4.711506 3.507575 2.172276 1.092945 48 H 5.768978 4.233586 2.815853 2.172032 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726415 6.610153 5.692775 0.000000 20 C 3.590448 2.535614 1.466761 4.226117 0.000000 21 C 4.716927 3.032163 2.500745 3.716797 1.403202 22 C 5.971898 4.410160 3.771767 2.451250 2.424116 23 C 6.314501 5.205638 4.263851 1.428933 2.797184 24 C 5.532192 4.942876 3.760028 2.451194 2.424733 25 C 4.148585 3.760435 2.481918 3.717147 1.402993 26 C 3.850544 6.217393 5.715596 10.202032 6.705087 27 C 4.868775 7.214291 6.515893 10.419007 7.308429 28 C 6.129093 8.515549 7.875195 11.751058 8.693012 29 C 6.577132 8.977058 8.523960 12.809242 9.494924 30 C 5.864791 8.201903 7.933821 12.641620 9.044843 31 C 4.514011 6.830172 6.574581 11.406407 7.713087 32 H 6.758725 7.926887 7.031325 8.800999 7.105749 33 H 5.676860 7.564032 7.156353 11.193163 8.008736 34 H 2.412581 4.131546 3.108341 7.020822 3.706415 35 H 2.121051 4.272452 4.332268 9.781110 5.694181 36 H 3.491443 1.081058 2.215521 6.611643 2.942262 37 H 4.824474 2.746887 2.727972 4.584403 2.163214 38 H 6.862374 5.077629 4.648240 2.673125 3.409001 39 H 6.175218 5.882380 4.631248 2.673439 3.409764 40 H 3.766965 4.026875 2.681385 4.593311 2.152999 41 H 4.889195 7.110242 6.236238 9.646784 6.839686 42 H 7.644925 10.048576 9.603924 13.824362 10.567538 43 H 6.510090 8.765727 8.639055 13.542077 9.826073 44 H 3.359270 5.080045 4.953176 9.799769 6.063412 45 H 2.559116 3.872539 3.486208 8.044697 4.415629 46 H 2.756283 4.797757 4.168788 8.517894 5.050185 47 H 2.702933 4.532673 4.420978 9.432962 5.596819 48 H 3.435156 5.726843 5.396878 10.189239 6.502770 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403059 0.000000 24 C 2.793546 2.431379 1.402168 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967966 8.999632 8.949173 7.849396 6.649539 27 C 8.626938 9.520536 9.268553 8.057363 6.989116 28 C 10.013235 10.904838 10.627425 9.395447 8.354297 29 C 10.780176 11.772916 11.622209 10.444011 9.319468 30 C 10.267451 11.363554 11.376841 10.291316 9.073649 31 C 8.911888 10.034642 10.110748 9.076587 7.823979 32 H 7.865396 8.297440 8.021023 7.270898 6.783145 33 H 9.012743 9.970608 10.030409 9.139892 8.091204 34 H 5.029794 5.920518 5.767947 4.661185 3.470799 35 H 6.797955 8.064100 8.383657 7.524504 6.151331 36 H 2.940048 4.261539 5.278858 5.290425 4.290532 37 H 1.085433 2.135516 3.390983 3.878747 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144950 1.084695 41 H 8.174243 8.951511 8.567815 7.305566 6.341044 42 H 11.858742 12.839020 12.658809 11.460799 10.359811 43 H 11.003307 12.152290 12.248382 11.207908 9.956671 44 H 7.008969 8.164309 8.484997 7.726794 6.498052 45 H 5.334364 6.431901 6.740069 6.042521 4.861877 46 H 6.414691 7.393622 7.255631 6.089180 4.861858 47 H 6.811109 7.960427 8.092330 7.110053 5.798234 48 H 7.818067 8.910430 8.888885 7.764411 6.488255 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507276 5.412193 6.187503 6.972804 7.047338 33 H 3.029414 3.508805 3.876253 3.858910 3.416969 34 H 3.192587 3.612351 4.998959 5.878808 5.632094 35 H 2.761867 4.048082 5.009125 5.062323 4.101981 36 H 7.271811 8.289960 9.586952 10.019026 9.199570 37 H 8.272344 9.073364 10.446749 11.099612 10.461927 38 H 9.975246 10.539574 11.924865 12.764223 12.310566 39 H 8.075268 8.096838 9.378991 10.520035 10.510170 40 H 5.840313 6.067400 7.410423 8.422146 8.265151 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383488 2.165420 1.084906 44 H 2.739430 3.977595 4.907964 4.960371 4.030945 45 H 3.453173 4.465096 5.683942 6.108618 5.413809 46 H 3.330037 3.685498 4.786087 5.491240 5.257729 47 H 4.009207 4.748960 5.679614 6.002467 5.433547 48 H 2.665092 3.207628 3.966946 4.283536 3.885938 31 32 33 34 35 31 C 0.000000 32 H 6.363708 0.000000 33 H 2.966033 4.162851 0.000000 34 H 4.428285 4.985638 4.936320 0.000000 35 H 2.822194 7.099961 4.713778 3.478326 0.000000 36 H 7.829350 8.731983 8.488209 5.171437 5.219358 37 H 9.082474 8.325743 9.186820 5.558668 6.815436 38 H 10.966863 9.046324 10.806802 6.942774 8.936762 39 H 9.374302 7.324042 9.421203 4.961549 8.060673 40 H 7.073790 6.435869 7.515870 2.703072 5.604248 41 H 3.371248 5.057587 4.094084 3.176231 4.531429 42 H 3.392062 7.729896 4.620959 6.934223 6.071509 43 H 2.137773 7.851780 3.940321 6.552803 4.572821 44 H 2.797357 5.163323 2.684244 3.641854 2.564911 45 H 4.096418 4.613598 3.793023 2.552825 3.055642 46 H 4.260108 7.310226 6.158672 2.615567 3.063796 47 H 4.433335 8.529890 6.745869 3.862376 2.517327 48 H 3.079623 7.764990 5.621538 3.717253 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324860 0.000000 38 H 4.726968 2.462526 0.000000 39 H 6.304201 4.963924 4.307898 0.000000 40 H 4.757351 4.302271 4.962782 2.477742 0.000000 41 H 8.185447 8.731978 9.991563 7.243225 5.377465 42 H 11.087159 12.184135 13.834811 11.494590 9.442864 43 H 9.714933 11.114582 13.068599 11.478534 9.188252 44 H 5.965953 7.011551 8.965262 8.253431 6.074715 45 H 4.771295 5.428288 7.243946 6.627413 4.575252 46 H 5.813995 6.860850 8.424719 6.308630 3.967719 47 H 5.432700 7.011854 8.900477 7.515333 5.116980 48 H 6.732083 8.111634 9.907421 8.018025 5.634589 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465625 5.956985 4.509841 0.000000 45 H 4.539655 7.164245 6.067673 1.773165 0.000000 46 H 3.523847 6.455154 6.092759 4.758791 4.400552 47 H 4.916982 6.925713 6.014405 4.911374 4.844928 48 H 3.563089 5.188419 4.586179 4.420198 4.745672 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327059 0.0737500 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8660614688 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8116549927 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.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 1894. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2430 581. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1894. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2391 71. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000313 -0.000002992 -0.000001842 2 9 -0.000000491 -0.000001577 -0.000000963 3 9 0.000002178 0.000002605 0.000001257 4 8 0.000000669 0.000000754 0.000000347 5 7 -0.000002054 0.000000719 0.000000902 6 7 -0.000002306 0.000001519 0.000001266 7 7 -0.000002670 0.000002232 0.000001850 8 7 0.000000320 -0.000000830 -0.000000696 9 7 0.000000112 0.000001977 0.000001219 10 6 -0.000002739 0.000002224 0.000001984 11 6 -0.000002521 0.000000962 0.000001180 12 6 -0.000001334 -0.000000318 -0.000000002 13 6 -0.000000014 -0.000000115 -0.000000154 14 6 0.000000805 -0.000001239 -0.000000988 15 6 0.000002259 -0.000001143 -0.000001133 16 6 0.000000545 -0.000001771 -0.000001030 17 6 -0.000000345 -0.000002557 -0.000001576 18 6 0.000000082 -0.000001397 -0.000000895 19 6 0.000000123 0.000001404 0.000000897 20 6 0.000000020 -0.000000658 -0.000000501 21 6 -0.000000695 -0.000001083 -0.000000562 22 6 -0.000000692 -0.000000382 -0.000000122 23 6 0.000000107 0.000000682 0.000000415 24 6 0.000000786 0.000001112 0.000000566 25 6 0.000000745 0.000000450 0.000000133 26 6 0.000000550 0.000000127 0.000000021 27 6 0.000001149 0.000001237 0.000000646 28 6 0.000001368 0.000001618 0.000000779 29 6 0.000001162 0.000000851 0.000000318 30 6 0.000000436 -0.000000227 -0.000000167 31 6 0.000000149 -0.000000529 -0.000000391 32 1 -0.000002979 0.000003066 0.000002487 33 1 -0.000002297 0.000000739 0.000000823 34 1 0.000000569 0.000000446 0.000000186 35 1 0.000000357 -0.000001991 -0.000001316 36 1 -0.000000730 -0.000003133 -0.000001870 37 1 -0.000001300 -0.000001911 -0.000000951 38 1 -0.000001238 -0.000000696 -0.000000208 39 1 0.000001385 0.000001947 0.000000985 40 1 0.000001347 0.000000710 0.000000232 41 1 0.000001459 0.000001839 0.000000913 42 1 0.000001361 0.000001141 0.000000484 43 1 0.000000152 -0.000000815 -0.000000548 44 1 -0.000001831 -0.000001030 -0.000000291 45 1 -0.000001689 -0.000000631 -0.000000131 46 1 0.000002718 -0.000000430 -0.000000756 47 1 0.000002730 -0.000001936 -0.000001719 48 1 0.000002597 -0.000000967 -0.000001078 ------------------------------------------------------------------- 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 0.000000148 RMS 0.000000035 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= -6.82D-12 DEPred=-1.30D-11 R= 5.23D-01 Trust test= 5.23D-01 RLast= 7.10D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 ITU= 0 Eigenvalues --- 0.00230 0.00286 0.00319 0.00442 0.00727 Eigenvalues --- 0.00869 0.00962 0.01523 0.01601 0.01655 Eigenvalues --- 0.01811 0.01902 0.02045 0.02065 0.02125 Eigenvalues --- 0.02138 0.02155 0.02170 0.02181 0.02192 Eigenvalues --- 0.02197 0.02205 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02242 0.02289 0.02293 0.02432 Eigenvalues --- 0.02490 0.02574 0.02931 0.03374 0.04681 Eigenvalues --- 0.04781 0.04900 0.05255 0.05497 0.05562 Eigenvalues --- 0.05636 0.06060 0.06091 0.06744 0.07249 Eigenvalues --- 0.07328 0.08457 0.08501 0.09364 0.12721 Eigenvalues --- 0.15280 0.15686 0.15774 0.15920 0.15987 Eigenvalues --- 0.15998 0.16001 0.16004 0.16008 0.16018 Eigenvalues --- 0.16031 0.16092 0.16179 0.17068 0.18573 Eigenvalues --- 0.19293 0.20637 0.21250 0.22009 0.22104 Eigenvalues --- 0.22544 0.22958 0.23396 0.23695 0.23985 Eigenvalues --- 0.24360 0.24741 0.24953 0.24980 0.25058 Eigenvalues --- 0.25250 0.25387 0.25828 0.26082 0.27121 Eigenvalues --- 0.27899 0.29309 0.29705 0.30196 0.30603 Eigenvalues --- 0.31917 0.33597 0.34386 0.34459 0.34586 Eigenvalues --- 0.34608 0.34817 0.34896 0.34984 0.35300 Eigenvalues --- 0.35363 0.35389 0.35417 0.35431 0.35460 Eigenvalues --- 0.35655 0.35916 0.36014 0.36663 0.37227 Eigenvalues --- 0.40981 0.41418 0.42255 0.42304 0.42851 Eigenvalues --- 0.43015 0.43797 0.45375 0.46249 0.46533 Eigenvalues --- 0.46805 0.46987 0.47171 0.47362 0.47785 Eigenvalues --- 0.48238 0.48488 0.49525 0.51779 0.52307 Eigenvalues --- 0.53029 0.54243 0.54702 0.56174 0.59435 Eigenvalues --- 0.64061 0.67635 1.25896 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-2.64022308D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.29799743D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002300 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 0.00000 0.00000 0.00000 0.00000 3.27922 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56181 -0.00000 0.00000 0.00000 0.00000 2.56181 R4 2.54429 0.00000 0.00000 -0.00000 -0.00000 2.54428 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.84976 -0.00000 0.00000 -0.00000 -0.00000 1.84976 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54119 -0.00000 0.00000 0.00000 0.00000 2.54119 R9 2.72580 -0.00000 0.00000 -0.00000 -0.00000 2.72580 R10 2.49746 -0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49830 0.00000 0.00000 0.00000 0.00000 2.49830 R13 2.46475 -0.00000 0.00000 -0.00000 -0.00000 2.46475 R14 2.60059 -0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19841 -0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 -0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 -0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06555 -0.00000 0.00000 0.00000 0.00000 2.06555 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70029 0.00000 0.00000 -0.00000 -0.00000 2.70029 R33 2.65167 0.00000 0.00000 0.00000 0.00000 2.65167 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65140 0.00000 0.00000 0.00000 0.00000 2.65140 R38 2.05055 0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64971 -0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 -0.00000 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 1.56443 -0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85047 0.00000 0.00000 -0.00000 -0.00000 1.85047 A3 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11243 -0.00000 0.00000 -0.00000 -0.00000 2.11243 A5 2.25108 0.00000 0.00000 0.00000 0.00000 2.25108 A6 1.78642 0.00000 0.00000 0.00000 0.00000 1.78642 A7 1.78448 -0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96125 0.00000 0.00000 0.00000 0.00000 1.96125 A9 2.01067 -0.00000 0.00000 -0.00000 -0.00000 2.01067 A10 2.12146 0.00000 0.00000 -0.00000 -0.00000 2.12146 A11 2.15103 -0.00000 0.00000 0.00000 0.00000 2.15103 A12 1.92756 -0.00000 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 1.94258 -0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90267 0.00000 0.00000 0.00000 0.00000 1.90267 A17 1.86640 -0.00000 0.00000 -0.00000 -0.00000 1.86640 A18 1.93475 0.00000 0.00000 0.00000 0.00000 1.93475 A19 1.91788 0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89779 -0.00000 0.00000 -0.00000 -0.00000 1.89779 A21 1.91674 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.025542D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995442 7.984299 6.706314 2 9 0 -2.014303 10.796743 2.824211 3 9 0 2.463726 9.476347 0.054270 4 8 0 1.049213 8.394199 4.507366 5 7 0 1.083039 11.160034 5.095513 6 7 0 2.108691 10.875575 5.924560 7 7 0 2.700875 12.490033 4.453931 8 7 0 -0.529431 7.361501 6.476604 9 7 0 3.814989 4.264236 11.912594 10 6 0 3.051104 11.699982 5.501676 11 6 0 1.454082 12.114986 4.224470 12 6 0 -0.144468 10.404112 5.144606 13 6 0 -0.084091 9.167664 4.204841 14 6 0 -1.387654 8.322022 4.372605 15 6 0 -1.376629 7.099758 3.447387 16 6 0 -1.519683 7.874240 5.800090 17 6 0 -2.201416 7.296719 8.061959 18 6 0 -0.888168 7.035722 7.764634 19 6 0 3.016089 4.736458 11.211060 20 6 0 0.111763 6.450625 8.664182 21 6 0 -0.089864 6.417288 10.052423 22 6 0 0.857262 5.852834 10.892010 23 6 0 2.034530 5.316023 10.349379 24 6 0 2.251861 5.351052 8.964600 25 6 0 1.295156 5.914814 8.134203 26 6 0 0.062855 9.644522 2.768858 27 6 0 1.203643 9.323506 2.033384 28 6 0 1.350562 9.800487 0.738764 29 6 0 0.394171 10.599681 0.128424 30 6 0 -0.749349 10.926288 0.851618 31 6 0 -0.894018 10.448224 2.145029 32 1 0 4.024363 11.736126 5.972276 33 1 0 0.792808 12.501729 3.462250 34 1 0 0.850014 7.941969 5.352324 35 1 0 -2.242500 8.956747 4.125404 36 1 0 -2.739549 7.104411 8.979628 37 1 0 -0.985692 6.851837 10.484654 38 1 0 0.697473 5.832385 11.965093 39 1 0 3.163834 4.934675 8.549075 40 1 0 1.454575 5.937076 7.061519 41 1 0 1.972601 8.706125 2.481036 42 1 0 0.543379 10.955652 -0.885233 43 1 0 -1.529826 11.547841 0.425533 44 1 0 -0.974924 11.057096 4.874122 45 1 0 -0.276427 10.078954 6.177753 46 1 0 -0.498372 6.482906 3.651087 47 1 0 -2.273731 6.494761 3.601390 48 1 0 -1.346477 7.412752 2.400484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893178 0.000000 3 F 8.733752 5.428514 0.000000 4 O 4.621973 4.241504 4.796035 0.000000 5 N 5.414238 3.858021 5.491378 2.827880 0.000000 6 N 5.918005 5.159211 6.045179 3.047647 1.349147 7 N 7.604136 5.268408 5.338124 4.416639 2.190415 8 N 2.553793 5.229312 7.394453 2.726991 4.351589 9 N 9.344848 12.619548 13.023512 8.918717 10.074133 10 C 7.198484 5.800260 5.913019 3.990542 2.080815 11 C 6.558992 3.965878 5.037099 3.753425 1.344738 12 C 4.052465 3.005774 5.794389 2.422953 1.442429 13 C 4.016676 2.878498 4.879949 1.405044 2.474879 14 C 2.853986 2.985708 5.900306 2.441658 3.831610 15 C 3.744807 3.802982 5.648871 2.946836 5.025150 16 C 1.735287 4.200181 7.172778 2.922451 4.250533 17 C 1.714940 6.302315 9.520368 4.940261 5.874746 18 C 2.541740 6.310407 8.754516 4.026003 5.293374 19 C 8.184114 11.505265 12.134481 7.885885 9.077385 20 C 3.979966 7.583808 9.424294 4.683526 5.988097 21 C 4.700463 8.667764 10.762979 5.996110 6.959906 22 C 6.075074 9.888250 11.539809 6.874522 7.862361 23 C 6.759604 10.151822 11.112235 6.676461 7.915864 24 C 6.290313 9.249869 9.821249 5.529380 7.076740 25 C 4.973014 7.936105 8.907042 4.400203 6.065555 26 C 5.254815 2.375976 3.627872 2.357673 2.958188 27 C 6.423556 3.626433 2.351183 2.647272 3.572676 28 C 7.602496 4.082149 1.346378 4.033710 4.571783 29 C 7.848461 3.620339 2.355936 4.946551 5.045841 30 C 6.926594 2.346916 3.614131 4.796957 4.628491 31 C 5.593946 1.355652 4.073115 3.684536 3.622263 32 H 7.993290 6.874463 6.524184 4.708073 3.122816 33 H 6.729187 3.345735 4.853785 4.246153 2.133525 34 H 4.077084 4.769214 5.746979 0.978850 3.236695 35 H 2.858964 2.265118 6.244412 3.361210 4.105459 36 H 2.451049 7.214461 10.600102 6.001616 6.793129 37 H 4.426897 8.677713 11.295108 6.499823 7.202989 38 H 6.776659 10.749618 12.580374 7.893307 8.701932 39 H 7.115663 9.692833 9.658088 5.724975 7.417000 40 H 4.911206 7.321492 7.914945 3.567277 5.593076 41 H 6.561665 4.514848 2.592999 2.248545 3.694384 42 H 8.887282 4.508544 2.599758 5.991413 6.008521 43 H 7.368518 2.559790 4.514131 5.766997 5.365274 44 H 4.108710 2.313055 6.128136 3.364916 2.072396 45 H 3.472751 3.844694 6.735623 2.717703 2.046491 46 H 4.221842 4.646607 5.538213 2.604088 5.144196 47 H 3.518543 4.379309 6.626870 3.933270 5.938440 48 H 4.646065 3.475188 4.927554 3.337892 5.216114 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428674 6.389673 0.000000 9 N 9.081729 11.159598 7.616891 0.000000 10 C 1.321598 1.358164 5.709040 9.847523 0.000000 11 C 2.203397 1.322046 5.621570 11.239012 2.086615 12 C 2.430500 3.595007 3.343635 9.958967 3.466765 13 C 3.268438 4.342374 2.936232 9.932567 4.233659 14 C 4.599307 5.839092 2.466974 10.019210 5.691045 15 C 5.704440 6.833318 3.156328 10.327285 6.707234 16 C 4.710477 6.397718 1.304290 8.879952 5.968035 17 C 5.996140 8.001301 2.305012 7.760185 7.316607 18 C 5.206871 7.320621 1.376171 6.856121 6.511081 19 C 8.152252 10.289610 6.471216 1.163350 9.004941 20 C 5.574354 7.804111 2.454857 5.389468 6.796832 21 C 6.461364 8.718346 3.724411 4.831537 7.647342 22 C 7.174229 9.428689 4.867731 3.509043 8.249714 23 C 7.105852 9.309497 5.075063 2.592283 8.080135 24 C 6.307352 8.456523 4.238822 3.509303 7.275957 25 C 5.491221 7.665113 2.858261 4.832204 6.594068 26 C 3.957195 4.230314 4.394356 11.253173 4.541238 27 C 4.285940 4.257658 5.157055 11.402374 4.592364 28 C 5.350051 4.781158 6.511976 12.711332 5.402338 29 C 6.050693 5.253982 7.185975 13.809653 6.094407 30 C 5.822860 5.227428 6.663072 13.695302 6.055170 31 C 4.846003 4.735322 5.331353 12.482859 5.328975 32 H 2.100625 2.150666 6.334724 9.547793 1.081667 33 H 3.230928 2.150416 6.103818 12.181880 3.146738 34 H 3.243110 4.991762 1.871848 8.084178 4.357725 35 H 5.084458 6.085145 3.317763 10.924887 6.118963 36 H 6.860068 8.892978 3.349007 7.722101 8.169889 37 H 6.823499 9.041551 4.066005 5.637484 8.039298 38 H 7.994582 10.235010 5.828122 3.490093 9.041241 39 H 6.579947 8.606275 4.881068 3.490952 7.420831 40 H 5.109727 7.161984 2.511451 5.648263 6.180057 41 H 4.072209 4.329048 4.902319 10.586739 4.387552 42 H 6.987838 5.959512 8.262292 14.807526 6.901834 43 H 6.627974 5.917309 7.425745 14.614051 6.839246 44 H 3.262675 3.967539 4.052633 10.891570 4.125049 45 H 2.527350 4.201094 2.745519 9.134497 3.762616 46 H 5.591153 6.853124 2.959128 9.580192 6.575815 47 H 6.617723 7.836888 3.472848 10.541530 7.685003 48 H 6.028966 6.810028 4.157516 11.270941 6.880149 11 12 13 14 15 11 C 0.000000 12 C 2.515771 0.000000 13 C 3.324615 1.554222 0.000000 14 C 4.741728 2.544916 1.562860 0.000000 15 C 5.811135 3.913761 2.553552 1.532997 0.000000 16 C 5.413850 2.953155 2.505731 1.501884 2.481028 17 C 7.162728 4.732639 4.781303 3.914689 4.691838 18 C 6.619503 4.331707 4.226564 3.661955 4.345263 19 C 10.280806 8.883315 8.850639 8.888965 9.227989 20 C 7.321054 5.299351 5.225551 4.916097 5.463665 21 C 8.295334 6.323323 6.462106 6.129650 6.763729 22 C 9.166614 7.399340 7.522797 7.323878 7.871944 23 C 9.169369 7.597785 7.555068 7.514600 7.902861 24 C 8.297956 6.772603 6.532879 6.569563 6.831072 25 C 7.331671 5.582473 5.284245 5.209774 5.523475 26 C 3.187085 2.502826 1.520208 2.534756 3.001389 27 C 3.557519 3.558766 2.529382 3.631769 3.688125 28 C 4.185423 4.691580 3.804259 4.784191 4.697675 29 C 4.494125 5.048808 4.347020 5.135728 5.138162 30 C 4.200505 4.366726 3.844402 4.425718 4.666244 31 C 3.551865 3.092125 2.557076 3.118734 3.625090 32 H 3.131246 4.454038 5.157540 6.595831 7.552595 33 H 1.080664 2.847597 3.526525 4.801366 5.821337 34 H 4.364748 2.663511 1.921354 2.472135 3.048942 35 H 4.863024 2.745063 2.170143 1.093044 2.158205 36 H 8.081084 5.685935 5.840125 4.953267 5.697654 37 H 8.534819 6.468572 6.753666 6.299220 7.052477 38 H 9.998038 8.254004 8.482714 8.257840 8.857734 39 H 8.554667 7.242238 6.880377 7.045074 7.164539 40 H 6.798191 5.117216 4.578734 4.582193 4.735978 41 H 3.863774 3.802597 2.722958 3.875162 3.838175 42 H 5.318129 6.093955 5.431341 6.189487 6.109496 43 H 4.863875 5.049453 4.694524 5.099558 5.379638 44 H 2.727865 1.090508 2.193506 2.811137 4.225809 45 H 3.309894 1.091115 2.181702 2.753215 4.188192 46 H 5.988419 4.210902 2.772399 2.166508 1.092399 47 H 6.772868 4.711506 3.507575 2.172276 1.092945 48 H 5.768974 4.233587 2.815855 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726416 6.610154 5.692775 0.000000 20 C 3.590448 2.535615 1.466761 4.226117 0.000000 21 C 4.716929 3.032160 2.500745 3.716796 1.403202 22 C 5.971900 4.410159 3.771767 2.451249 2.424116 23 C 6.314502 5.205640 4.263852 1.428932 2.797185 24 C 5.532191 4.942879 3.760028 2.451194 2.424734 25 C 4.148584 3.760438 2.481919 3.717147 1.402993 26 C 3.850544 6.217396 5.715598 10.202032 6.705089 27 C 4.868773 7.214292 6.515893 10.419007 7.308429 28 C 6.129091 8.515550 7.875194 11.751058 8.693011 29 C 6.577132 8.977060 8.523961 12.809241 9.494924 30 C 5.864792 8.201907 7.933824 12.641620 9.044845 31 C 4.514014 6.830178 6.574585 11.406407 7.713089 32 H 6.758717 7.926880 7.031309 8.800956 7.105724 33 H 5.676862 7.564049 7.156356 11.193144 8.008731 34 H 2.412580 4.131548 3.108343 7.020823 3.706416 35 H 2.121051 4.272452 4.332268 9.781110 5.694181 36 H 3.491442 1.081058 2.215522 6.611645 2.942264 37 H 4.824479 2.746881 2.727973 4.584403 2.163215 38 H 6.862376 5.077626 4.648240 2.673125 3.409001 39 H 6.175216 5.882383 4.631249 2.673440 3.409764 40 H 3.766963 4.026881 2.681387 4.593311 2.152999 41 H 4.889191 7.110241 6.236236 9.646784 6.839685 42 H 7.644924 10.048578 9.603925 13.824361 10.567539 43 H 6.510092 8.765732 8.639059 13.542077 9.826075 44 H 3.359278 5.080061 4.953184 9.799767 6.063416 45 H 2.559116 3.872550 3.486213 8.044694 4.415630 46 H 2.756284 4.797753 4.168790 8.517905 5.050191 47 H 2.702930 4.532663 4.420975 9.432969 5.596819 48 H 3.435155 5.726838 5.396879 10.189248 6.502773 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967978 8.999643 8.949173 7.849385 6.649528 27 C 8.626949 9.520546 9.268553 8.057351 6.989103 28 C 10.013246 10.904848 10.627424 9.395434 8.354283 29 C 10.780188 11.772926 11.622209 10.443999 9.319456 30 C 10.267464 11.363564 11.376841 10.291306 9.073639 31 C 8.911901 10.034653 10.110749 9.076578 7.823970 32 H 7.865399 8.297436 8.020985 7.270828 6.783080 33 H 9.012764 9.970622 10.030394 9.139851 8.091165 34 H 5.029806 5.920528 5.767948 4.661175 3.470786 35 H 6.797958 8.064102 8.383658 7.524502 6.151328 36 H 2.940043 4.261537 5.278861 5.290431 4.290539 37 H 1.085433 2.135515 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144949 1.084694 41 H 8.174254 8.951521 8.567814 7.305552 6.341029 42 H 11.858754 12.839031 12.658809 11.460787 10.359799 43 H 11.003320 12.152301 12.248383 11.207899 9.956661 44 H 7.008990 8.164326 8.484997 7.726777 6.498035 45 H 5.334386 6.431917 6.740067 6.042500 4.861855 46 H 6.414692 7.393625 7.255641 6.089195 4.861872 47 H 6.811101 7.960422 8.092335 7.110068 5.798249 48 H 7.818068 8.910433 8.888892 7.764422 6.488265 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507290 5.412215 6.187532 6.972833 7.047361 33 H 3.029399 3.508781 3.876232 3.858898 3.416966 34 H 3.192586 3.612349 4.998958 5.878806 5.632094 35 H 2.761867 4.048081 5.009124 5.062324 4.101983 36 H 7.271815 8.289961 9.586953 10.019028 9.199575 37 H 8.272367 9.073385 10.446770 11.099634 10.461950 38 H 9.975262 10.539591 11.924882 12.764241 12.310583 39 H 8.075249 8.096816 9.378968 10.520014 10.510151 40 H 5.840289 6.067373 7.410397 8.422122 8.265130 41 H 2.147221 1.082981 2.149436 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383488 2.165420 1.084906 44 H 2.739432 3.977597 4.907967 4.960373 4.030947 45 H 3.453173 4.465098 5.683945 6.108620 5.413810 46 H 3.330032 3.685488 4.786076 5.491232 5.257723 47 H 4.009206 4.748954 5.679608 6.002463 5.433545 48 H 2.665091 3.207624 3.966940 4.283530 3.885934 31 32 33 34 35 31 C 0.000000 32 H 6.363724 0.000000 33 H 2.966030 4.162851 0.000000 34 H 4.428285 4.985626 4.936301 0.000000 35 H 2.822196 7.099961 4.713784 3.478326 0.000000 36 H 7.829355 8.731978 8.488230 5.171440 5.219357 37 H 9.082497 8.325773 9.186866 5.558688 6.815444 38 H 10.966880 9.046337 10.806830 6.942789 8.936766 39 H 9.374284 7.323943 9.421139 4.961531 8.060668 40 H 7.073769 6.435778 7.515806 2.703041 5.604243 41 H 3.371248 5.057607 4.094057 3.176229 4.531427 42 H 3.392061 7.729929 4.620949 6.934222 6.071509 43 H 2.137773 7.851803 3.940327 6.552803 4.572823 44 H 2.797359 5.163322 2.684255 3.641853 2.564915 45 H 4.096418 4.613592 3.793028 2.552823 3.055638 46 H 4.260105 7.310223 6.158655 2.615572 3.063796 47 H 4.433335 8.529888 6.745864 3.862378 2.517328 48 H 3.079621 7.764997 5.621528 3.717257 2.482363 36 37 38 39 40 36 H 0.000000 37 H 2.324846 0.000000 38 H 4.726962 2.462525 0.000000 39 H 6.304209 4.963924 4.307898 0.000000 40 H 4.757361 4.302272 4.962781 2.477741 0.000000 41 H 8.185446 8.731997 9.991579 7.243202 5.377434 42 H 11.087161 12.184157 13.834828 11.494569 9.442840 43 H 9.714938 11.114605 13.068616 11.478516 9.188233 44 H 5.965969 7.011590 8.965288 8.253401 6.074682 45 H 4.771308 5.428328 7.243972 6.627380 4.575211 46 H 5.813991 6.860847 8.424720 6.308650 3.967742 47 H 5.432688 7.011838 8.900467 7.515355 5.117007 48 H 6.732077 8.111633 9.907423 8.018039 5.634603 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465627 5.956987 4.509843 0.000000 45 H 4.539658 7.164247 6.067674 1.773165 0.000000 46 H 3.523837 6.455145 6.092754 4.758794 4.400551 47 H 4.916976 6.925708 6.014405 4.911378 4.844925 48 H 3.563085 5.188413 4.586176 4.420201 4.745671 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327057 0.0737501 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8659995618 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8115931032 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= -0.000017 -0.000007 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 192. Iteration 1 A*A^-1 deviation from orthogonality is 3.31D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 214. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2345 1314. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000181 -0.000003035 -0.000001904 2 9 -0.000000391 -0.000001642 -0.000000922 3 9 0.000002180 0.000002623 0.000001244 4 8 0.000000642 0.000000728 0.000000274 5 7 -0.000002048 0.000000924 0.000000646 6 7 -0.000002051 0.000001385 0.000001348 7 7 -0.000002968 0.000002152 0.000001738 8 7 0.000000333 -0.000000866 -0.000000611 9 7 0.000000087 0.000001995 0.000001190 10 6 -0.000002722 0.000002194 0.000002135 11 6 -0.000002421 0.000001150 0.000001230 12 6 -0.000001511 -0.000000542 -0.000000051 13 6 0.000000255 -0.000000085 -0.000000190 14 6 0.000000738 -0.000001349 -0.000000902 15 6 0.000002328 -0.000001058 -0.000001064 16 6 0.000000346 -0.000001629 -0.000001152 17 6 -0.000000406 -0.000002504 -0.000001614 18 6 0.000000076 -0.000001429 -0.000000845 19 6 0.000000184 0.000001360 0.000000939 20 6 0.000000031 -0.000000682 -0.000000358 21 6 -0.000000696 -0.000001022 -0.000000656 22 6 -0.000000538 -0.000000431 -0.000000158 23 6 -0.000000066 0.000000767 0.000000456 24 6 0.000000771 0.000001098 0.000000528 25 6 0.000000767 0.000000374 0.000000152 26 6 0.000000420 0.000000220 0.000000034 27 6 0.000001268 0.000001266 0.000000520 28 6 0.000001352 0.000001563 0.000000905 29 6 0.000001157 0.000000887 0.000000274 30 6 0.000000511 -0.000000232 -0.000000249 31 6 0.000000004 -0.000000537 -0.000000242 32 1 -0.000002974 0.000003082 0.000002473 33 1 -0.000002253 0.000000681 0.000000908 34 1 0.000000585 0.000000368 0.000000327 35 1 0.000000327 -0.000001948 -0.000001348 36 1 -0.000000650 -0.000003163 -0.000001850 37 1 -0.000001306 -0.000001862 -0.000000965 38 1 -0.000001226 -0.000000676 -0.000000219 39 1 0.000001371 0.000001919 0.000000997 40 1 0.000001319 0.000000708 0.000000192 41 1 0.000001434 0.000001857 0.000000898 42 1 0.000001355 0.000001143 0.000000494 43 1 0.000000139 -0.000000816 -0.000000550 44 1 -0.000001861 -0.000000991 -0.000000418 45 1 -0.000001720 -0.000000585 -0.000000045 46 1 0.000002698 -0.000000434 -0.000000769 47 1 0.000002711 -0.000001960 -0.000001732 48 1 0.000002599 -0.000000966 -0.000001089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003163 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000195 RMS 0.000000045 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= 5.32D-11 DEPred=-1.03D-11 R=-5.19D+00 Trust test=-5.19D+00 RLast= 7.19D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 ITU= 0 0 Eigenvalues --- 0.00233 0.00302 0.00327 0.00471 0.00666 Eigenvalues --- 0.00875 0.00965 0.01523 0.01605 0.01655 Eigenvalues --- 0.01811 0.01902 0.02045 0.02064 0.02125 Eigenvalues --- 0.02138 0.02156 0.02171 0.02181 0.02192 Eigenvalues --- 0.02197 0.02205 0.02216 0.02226 0.02235 Eigenvalues --- 0.02239 0.02242 0.02289 0.02295 0.02432 Eigenvalues --- 0.02492 0.02587 0.02929 0.03376 0.04682 Eigenvalues --- 0.04784 0.04902 0.05254 0.05482 0.05557 Eigenvalues --- 0.05635 0.06060 0.06146 0.06725 0.07254 Eigenvalues --- 0.07287 0.08468 0.08496 0.09357 0.12700 Eigenvalues --- 0.15146 0.15703 0.15762 0.15914 0.15987 Eigenvalues --- 0.15998 0.16001 0.16004 0.16009 0.16018 Eigenvalues --- 0.16030 0.16096 0.16162 0.16993 0.18552 Eigenvalues --- 0.19292 0.20668 0.21268 0.22013 0.22169 Eigenvalues --- 0.22601 0.22958 0.23372 0.23701 0.23975 Eigenvalues --- 0.24370 0.24738 0.24957 0.24991 0.25056 Eigenvalues --- 0.25250 0.25400 0.25834 0.26063 0.27046 Eigenvalues --- 0.27831 0.29304 0.29716 0.30209 0.30591 Eigenvalues --- 0.31916 0.33618 0.34392 0.34461 0.34602 Eigenvalues --- 0.34610 0.34817 0.34893 0.34976 0.35300 Eigenvalues --- 0.35363 0.35390 0.35421 0.35430 0.35459 Eigenvalues --- 0.35655 0.35916 0.36008 0.36669 0.37231 Eigenvalues --- 0.40962 0.41428 0.42188 0.42306 0.42863 Eigenvalues --- 0.42957 0.43764 0.45375 0.46287 0.46512 Eigenvalues --- 0.46827 0.47007 0.47177 0.47344 0.47782 Eigenvalues --- 0.48269 0.48433 0.49532 0.51796 0.52295 Eigenvalues --- 0.53026 0.54230 0.54861 0.56199 0.59483 Eigenvalues --- 0.63915 0.67567 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-2.67995932D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33069218D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001719 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 -0.00000 0.00000 -0.00000 -0.00000 3.27922 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R4 2.54428 0.00000 0.00000 0.00000 0.00000 2.54429 R5 2.65515 0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.84976 0.00000 0.00000 0.00000 0.00000 1.84976 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54119 -0.00000 0.00000 -0.00000 -0.00000 2.54119 R9 2.72580 0.00000 0.00000 0.00000 0.00000 2.72580 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49830 -0.00000 0.00000 -0.00000 -0.00000 2.49830 R13 2.46475 -0.00000 0.00000 0.00000 0.00000 2.46475 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70029 0.00000 0.00000 0.00000 0.00000 2.70029 R33 2.65167 -0.00000 0.00000 -0.00000 -0.00000 2.65167 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65140 -0.00000 0.00000 -0.00000 -0.00000 2.65140 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64971 -0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 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 1.56443 -0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85047 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.00100 D104 3.13693 -0.00000 0.00000 -0.00000 -0.00000 3.13693 D105 -0.02773 -0.00000 0.00000 -0.00000 -0.00000 -0.02773 D106 3.10241 -0.00000 0.00000 -0.00000 -0.00000 3.10241 D107 -3.13141 0.00000 0.00000 0.00000 0.00000 -3.13141 D108 -0.00128 -0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.13922 -0.00000 0.00000 -0.00000 -0.00000 3.13922 D110 0.00005 -0.00000 0.00000 0.00000 0.00000 0.00005 D111 0.00334 -0.00000 0.00000 -0.00000 -0.00000 0.00334 D112 -3.13584 0.00000 0.00000 0.00000 0.00000 -3.13584 D113 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D114 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D115 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 D116 3.14016 -0.00000 0.00000 0.00000 0.00000 3.14016 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D120 0.00010 0.00000 0.00000 -0.00000 -0.00000 0.00010 D121 3.13079 -0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-7.322698D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995439 7.984305 6.706315 2 9 0 -2.014303 10.796734 2.824211 3 9 0 2.463737 9.476361 0.054277 4 8 0 1.049216 8.394197 4.507368 5 7 0 1.083033 11.160038 5.095511 6 7 0 2.108694 10.875578 5.924546 7 7 0 2.700854 12.490054 4.453928 8 7 0 -0.529430 7.361496 6.476603 9 7 0 3.814982 4.264222 11.912592 10 6 0 3.051098 11.699996 5.501662 11 6 0 1.454062 12.115001 4.224474 12 6 0 -0.144470 10.404108 5.144606 13 6 0 -0.084089 9.167661 4.204841 14 6 0 -1.387651 8.322017 4.372603 15 6 0 -1.376622 7.099752 3.447387 16 6 0 -1.519681 7.874237 5.800089 17 6 0 -2.201413 7.296726 8.061961 18 6 0 -0.888167 7.035722 7.764634 19 6 0 3.016084 4.736447 11.211059 20 6 0 0.111763 6.450624 8.664183 21 6 0 -0.089853 6.417311 10.052425 22 6 0 0.857272 5.852854 10.892012 23 6 0 2.034526 5.316015 10.349379 24 6 0 2.251845 5.351019 8.964597 25 6 0 1.295142 5.914785 8.134201 26 6 0 0.062858 9.644520 2.768859 27 6 0 1.203650 9.323510 2.033387 28 6 0 1.350570 9.800495 0.738769 29 6 0 0.394177 10.599686 0.128428 30 6 0 -0.749345 10.926287 0.851620 31 6 0 -0.894016 10.448220 2.145030 32 1 0 4.024360 11.736142 5.972254 33 1 0 0.792779 12.501747 3.462263 34 1 0 0.850017 7.941965 5.352326 35 1 0 -2.242497 8.956741 4.125401 36 1 0 -2.739544 7.104422 8.979632 37 1 0 -0.985669 6.851882 10.484658 38 1 0 0.697494 5.832424 11.965097 39 1 0 3.163807 4.934620 8.549071 40 1 0 1.454551 5.937029 7.061514 41 1 0 1.972609 8.706132 2.481041 42 1 0 0.543386 10.955659 -0.885227 43 1 0 -1.529824 11.547837 0.425535 44 1 0 -0.974929 11.057088 4.874120 45 1 0 -0.276427 10.078951 6.177753 46 1 0 -0.498365 6.482901 3.651091 47 1 0 -2.273724 6.494755 3.601388 48 1 0 -1.346466 7.412745 2.400484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893170 0.000000 3 F 8.733753 5.428514 0.000000 4 O 4.621971 4.241504 4.796037 0.000000 5 N 5.414231 3.858015 5.491371 2.827885 0.000000 6 N 5.918005 5.159205 6.045157 3.047645 1.349147 7 N 7.604129 5.268398 5.338118 4.416652 2.190415 8 N 2.553793 5.229309 7.394456 2.726991 4.351595 9 N 9.344848 12.619547 13.023513 8.918716 10.074147 10 C 7.198482 5.800251 5.912999 3.990546 2.080815 11 C 6.558981 3.965870 5.037104 3.753440 1.344738 12 C 4.052457 3.005772 5.794386 2.422954 1.442429 13 C 4.016673 2.878497 4.879949 1.405044 2.474880 14 C 2.853987 2.985705 5.900309 2.441658 3.831610 15 C 3.744812 3.802980 5.648878 2.946835 5.025150 16 C 1.735287 4.200177 7.172781 2.922451 4.250534 17 C 1.714940 6.302308 9.520370 4.940259 5.874742 18 C 2.541740 6.310402 8.754518 4.026002 5.293376 19 C 8.184113 11.505264 12.134483 7.885885 9.077398 20 C 3.979965 7.583805 9.424296 4.683525 5.988102 21 C 4.700463 8.667753 10.762973 5.996100 6.959894 22 C 6.075074 9.888241 11.539803 6.874514 7.862354 23 C 6.759603 10.151820 11.112238 6.676461 7.915875 24 C 6.290311 9.249874 9.821260 5.529388 7.076768 25 C 4.973013 7.936110 8.907054 4.400213 6.065584 26 C 5.254812 2.375976 3.627872 2.357673 2.958185 27 C 6.423556 3.626432 2.351183 2.647273 3.572672 28 C 7.602496 4.082148 1.346378 4.033711 4.571776 29 C 7.848459 3.620339 2.355936 4.946552 5.045833 30 C 6.926590 2.346917 3.614131 4.796957 4.628483 31 C 5.593941 1.355652 4.073115 3.684536 3.622257 32 H 7.993291 6.874454 6.524156 4.708075 3.122816 33 H 6.729171 3.345727 4.853806 4.246172 2.133525 34 H 4.077083 4.769214 5.746981 0.978850 3.236703 35 H 2.858963 2.265114 6.244413 3.361210 4.105457 36 H 2.451050 7.214454 10.600103 6.001614 6.793122 37 H 4.426898 8.677695 11.295094 6.499807 7.202961 38 H 6.776660 10.749605 12.580363 7.893295 8.701915 39 H 7.115661 9.692843 9.658107 5.724991 7.417043 40 H 4.911202 7.321503 7.914967 3.567300 5.593122 41 H 6.561667 4.514848 2.592999 2.248546 3.694382 42 H 8.887280 4.508544 2.599758 5.991414 6.008512 43 H 7.368513 2.559790 4.514131 5.766998 5.365266 44 H 4.108697 2.313052 6.128133 3.364916 2.072395 45 H 3.472743 3.844694 6.735620 2.717704 2.046492 46 H 4.221846 4.646606 5.538224 2.604087 5.144198 47 H 3.518552 4.379306 6.626877 3.933270 5.938441 48 H 4.646070 3.475187 4.927560 3.337889 5.216113 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428683 6.389684 0.000000 9 N 9.081748 11.159627 7.616890 0.000000 10 C 1.321598 1.358164 5.709052 9.847552 0.000000 11 C 2.203397 1.322046 5.621578 11.239032 2.086615 12 C 2.430501 3.595007 3.343636 9.958971 3.466766 13 C 3.268433 4.342378 2.936233 9.932567 4.233658 14 C 4.599307 5.839094 2.466973 10.019208 5.691046 15 C 5.704437 6.833322 3.156326 10.327279 6.707234 16 C 4.710481 6.397721 1.304290 8.879951 5.968040 17 C 5.996144 8.001299 2.305012 7.760184 7.316610 18 C 5.206879 7.320627 1.376171 6.856120 6.511090 19 C 8.152270 10.289637 6.471215 1.163350 9.004968 20 C 5.574366 7.804124 2.454857 5.389467 6.796847 21 C 6.461357 8.718339 3.724409 4.831537 7.647338 22 C 7.174227 9.428688 4.867729 3.509044 8.249716 23 C 7.105870 9.309520 5.075062 2.592283 8.080160 24 C 6.307388 8.456569 4.238823 3.509302 7.276003 25 C 5.491257 7.665155 2.858263 4.832204 6.594111 26 C 3.957184 4.230312 4.394356 11.253173 4.541230 27 C 4.285923 4.257656 5.157057 11.402375 4.592350 28 C 5.350032 4.781151 6.511978 12.711332 5.402319 29 C 6.050675 5.253970 7.185976 13.809654 6.094387 30 C 5.822846 5.227415 6.663072 13.695302 6.055154 31 C 4.845992 4.735313 5.331352 12.482859 5.328963 32 H 2.100625 2.150666 6.334738 9.547830 1.081667 33 H 3.230928 2.150416 6.103824 12.181897 3.146738 34 H 3.243114 4.991777 1.871849 8.084176 4.357735 35 H 5.084458 6.085142 3.317764 10.924886 6.118961 36 H 6.860071 8.892972 3.349006 7.722099 8.169890 37 H 6.823476 9.041523 4.066001 5.637485 8.039275 38 H 7.994569 10.234996 5.828119 3.490093 9.041230 39 H 6.579997 8.606340 4.881070 3.490951 7.420896 40 H 5.109781 7.162046 2.511455 5.648263 6.180120 41 H 4.072192 4.329052 4.902322 10.586740 4.387541 42 H 6.987819 5.959498 8.262294 14.807527 6.901812 43 H 6.627961 5.917293 7.425743 14.614051 6.839230 44 H 3.262678 3.967535 4.052631 10.891573 4.125049 45 H 2.527356 4.201094 2.745521 9.134500 3.762619 46 H 5.591150 6.853133 2.959124 9.580183 6.575818 47 H 6.617722 7.836891 3.472846 10.541525 7.685005 48 H 6.028959 6.810029 4.157513 11.270934 6.880145 11 12 13 14 15 11 C 0.000000 12 C 2.515770 0.000000 13 C 3.324621 1.554222 0.000000 14 C 4.741730 2.544915 1.562861 0.000000 15 C 5.811140 3.913760 2.553552 1.532996 0.000000 16 C 5.413851 2.953153 2.505731 1.501884 2.481028 17 C 7.162721 4.732631 4.781300 3.914689 4.691841 18 C 6.619505 4.331704 4.226562 3.661955 4.345263 19 C 10.280824 8.883318 8.850639 8.888963 9.227983 20 C 7.321062 5.299350 5.225550 4.916097 5.463663 21 C 8.295322 6.323308 6.462097 6.129646 6.763729 22 C 9.166608 7.399330 7.522789 7.323875 7.871943 23 C 9.169384 7.597787 7.555067 7.514598 7.902856 24 C 8.297992 6.772618 6.532887 6.569563 6.831064 25 C 7.331705 5.582489 5.284254 5.209775 5.523467 26 C 3.187089 2.502825 1.520208 2.534756 3.001391 27 C 3.557525 3.558764 2.529382 3.631771 3.688129 28 C 4.185426 4.691577 3.804258 4.784193 4.697680 29 C 4.494122 5.048805 4.347020 5.135729 5.138167 30 C 4.200499 4.366723 3.844402 4.425718 4.666246 31 C 3.551861 3.092123 2.557076 3.118733 3.625090 32 H 3.131246 4.454038 5.157538 6.595832 7.552594 33 H 1.080664 2.847596 3.526535 4.801368 5.821346 34 H 4.364762 2.663513 1.921355 2.472135 3.048940 35 H 4.863020 2.745063 2.170144 1.093044 2.158205 36 H 8.081074 5.685927 5.840122 4.953268 5.697658 37 H 8.534788 6.468545 6.753649 6.299214 7.052479 38 H 9.998020 8.253987 8.482703 8.257836 8.857734 39 H 8.554720 7.242263 6.880391 7.045077 7.164528 40 H 6.798245 5.117245 4.578752 4.582196 4.735966 41 H 3.863786 3.802595 2.722959 3.875165 3.838180 42 H 5.318125 6.093952 5.431341 6.189488 6.109501 43 H 4.863865 5.049451 4.694523 5.099557 5.379640 44 H 2.727859 1.090508 2.193505 2.811133 4.225805 45 H 3.309892 1.091115 2.181702 2.753217 4.188193 46 H 5.988429 4.210902 2.772399 2.166508 1.092399 47 H 6.772871 4.711506 3.507575 2.172276 1.092945 48 H 5.768978 4.233586 2.815853 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726415 6.610153 5.692775 0.000000 20 C 3.590448 2.535614 1.466761 4.226117 0.000000 21 C 4.716928 3.032162 2.500745 3.716797 1.403202 22 C 5.971899 4.410160 3.771767 2.451250 2.424116 23 C 6.314501 5.205639 4.263852 1.428933 2.797185 24 C 5.532192 4.942877 3.760028 2.451194 2.424733 25 C 4.148585 3.760435 2.481918 3.717147 1.402993 26 C 3.850544 6.217394 5.715596 10.202032 6.705088 27 C 4.868775 7.214292 6.515893 10.419008 7.308430 28 C 6.129092 8.515549 7.875195 11.751059 8.693012 29 C 6.577132 8.977059 8.523960 12.809242 9.494924 30 C 5.864791 8.201904 7.933822 12.641620 9.044844 31 C 4.514011 6.830173 6.574582 11.406407 7.713087 32 H 6.758723 7.926887 7.031322 8.800991 7.105744 33 H 5.676861 7.564037 7.156354 11.193160 8.008736 34 H 2.412581 4.131547 3.108342 7.020822 3.706415 35 H 2.121051 4.272452 4.332268 9.781110 5.694181 36 H 3.491443 1.081058 2.215521 6.611643 2.942263 37 H 4.824475 2.746885 2.727972 4.584403 2.163214 38 H 6.862374 5.077628 4.648240 2.673125 3.409001 39 H 6.175217 5.882381 4.631248 2.673439 3.409764 40 H 3.766965 4.026877 2.681386 4.593311 2.152999 41 H 4.889195 7.110243 6.236239 9.646785 6.839687 42 H 7.644924 10.048577 9.603924 13.824362 10.567539 43 H 6.510090 8.765728 8.639056 13.542077 9.826073 44 H 3.359272 5.080050 4.953179 9.799769 6.063413 45 H 2.559116 3.872543 3.486210 8.044697 4.415630 46 H 2.756283 4.797756 4.168789 8.517897 5.050187 47 H 2.702932 4.532670 4.420977 9.432964 5.596819 48 H 3.435156 5.726841 5.396878 10.189242 6.502771 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411227 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967969 8.999635 8.949173 7.849393 6.649536 27 C 8.626941 9.520539 9.268554 8.057361 6.989113 28 C 10.013239 10.904841 10.627426 9.395444 8.354294 29 C 10.780180 11.772919 11.622210 10.444008 9.319465 30 C 10.267454 11.363556 11.376841 10.291314 9.073646 31 C 8.911891 10.034645 10.110748 9.076584 7.823977 32 H 7.865400 8.297442 8.021016 7.270881 6.783129 33 H 9.012749 9.970613 10.030406 9.139883 8.091196 34 H 5.029797 5.920520 5.767947 4.661182 3.470796 35 H 6.797956 8.064100 8.383657 7.524504 6.151330 36 H 2.940046 4.261538 5.278859 5.290426 4.290534 37 H 1.085433 2.135516 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144950 1.084695 41 H 8.174247 8.951515 8.567816 7.305563 6.341041 42 H 11.858746 12.839024 12.658810 11.460797 10.359809 43 H 11.003310 12.152292 12.248382 11.207906 9.956668 44 H 7.008975 8.164315 8.484998 7.726790 6.498048 45 H 5.334370 6.431906 6.740069 6.042516 4.861872 46 H 6.414692 7.393623 7.255634 6.089184 4.861862 47 H 6.811107 7.960426 8.092331 7.110057 5.798238 48 H 7.818067 8.910431 8.888887 7.764415 6.488257 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507279 5.412196 6.187508 6.972809 7.047342 33 H 3.029412 3.508802 3.876250 3.858909 3.416969 34 H 3.192587 3.612351 4.998959 5.878808 5.632095 35 H 2.761867 4.048082 5.009124 5.062323 4.101981 36 H 7.271812 8.289960 9.586953 10.019027 9.199571 37 H 8.272351 9.073370 10.446755 11.099618 10.461933 38 H 9.975251 10.539579 11.924870 12.764228 12.310571 39 H 8.075263 8.096833 9.378986 10.520030 10.510165 40 H 5.840307 6.067394 7.410417 8.422140 8.265146 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383488 2.165420 1.084906 44 H 2.739430 3.977595 4.907963 4.960370 4.030943 45 H 3.453173 4.465097 5.683943 6.108618 5.413808 46 H 3.330036 3.685496 4.786085 5.491239 5.257728 47 H 4.009207 4.748959 5.679613 6.002466 5.433546 48 H 2.665092 3.207628 3.966945 4.283535 3.885937 31 32 33 34 35 31 C 0.000000 32 H 6.363711 0.000000 33 H 2.966033 4.162851 0.000000 34 H 4.428285 4.985634 4.936317 0.000000 35 H 2.822194 7.099960 4.713780 3.478327 0.000000 36 H 7.829351 8.731984 8.488214 5.171438 5.219358 37 H 9.082480 8.325754 9.186832 5.558674 6.815438 38 H 10.966868 9.046331 10.806810 6.942778 8.936763 39 H 9.374297 7.324017 9.421189 4.961544 8.060672 40 H 7.073784 6.435846 7.515855 2.703063 5.604247 41 H 3.371248 5.057590 4.094080 3.176231 4.531428 42 H 3.392062 7.729902 4.620958 6.934223 6.071508 43 H 2.137773 7.851784 3.940323 6.552803 4.572821 44 H 2.797356 5.163323 2.684245 3.641854 2.564911 45 H 4.096417 4.613597 3.793023 2.552825 3.055640 46 H 4.260107 7.310225 6.158670 2.615569 3.063796 47 H 4.433334 8.529889 6.745869 3.862377 2.517328 48 H 3.079622 7.764991 5.621537 3.717254 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324856 0.000000 38 H 4.726966 2.462526 0.000000 39 H 6.304203 4.963924 4.307898 0.000000 40 H 4.757353 4.302272 4.962781 2.477742 0.000000 41 H 8.185447 8.731984 9.991569 7.243220 5.377458 42 H 11.087160 12.184141 13.834816 11.494585 9.442858 43 H 9.714933 11.114587 13.068603 11.478530 9.188247 44 H 5.965958 7.011562 8.965270 8.253424 6.074707 45 H 4.771299 5.428299 7.243954 6.627405 4.575242 46 H 5.813994 6.860849 8.424719 6.308636 3.967726 47 H 5.432697 7.011849 8.900474 7.515339 5.116988 48 H 6.732081 8.111634 9.907422 8.018029 5.634593 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465625 5.956984 4.509840 0.000000 45 H 4.539657 7.164245 6.067672 1.773165 0.000000 46 H 3.523845 6.455153 6.092758 4.758792 4.400552 47 H 4.916981 6.925712 6.014405 4.911374 4.844927 48 H 3.563088 5.188418 4.586178 4.420198 4.745672 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327059 0.0737500 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8660372057 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8116307340 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.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 3.44D-15 for 2386. 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 3.66D-15 for 2386. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2199 1152. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000257 -0.000003011 -0.000001873 2 9 -0.000000529 -0.000001571 -0.000000973 3 9 0.000002123 0.000002618 0.000001288 4 8 0.000000635 0.000000781 0.000000326 5 7 -0.000002076 0.000000689 0.000000857 6 7 -0.000002277 0.000001478 0.000001287 7 7 -0.000002775 0.000002235 0.000001864 8 7 0.000000399 -0.000000866 -0.000000683 9 7 0.000000158 0.000001950 0.000001266 10 6 -0.000002736 0.000002241 0.000001971 11 6 -0.000002386 0.000001022 0.000001146 12 6 -0.000001379 -0.000000305 0.000000051 13 6 0.000000058 -0.000000141 -0.000000115 14 6 0.000000769 -0.000001270 -0.000000974 15 6 0.000002276 -0.000001160 -0.000001146 16 6 0.000000436 -0.000001685 -0.000001064 17 6 -0.000000368 -0.000002555 -0.000001548 18 6 0.000000035 -0.000001379 -0.000000908 19 6 -0.000000088 0.000001526 0.000000699 20 6 0.000000019 -0.000000667 -0.000000485 21 6 -0.000000684 -0.000001092 -0.000000477 22 6 -0.000000580 -0.000000439 -0.000000164 23 6 0.000000182 0.000000643 0.000000485 24 6 0.000000786 0.000001100 0.000000704 25 6 0.000000814 0.000000409 0.000000124 26 6 0.000000570 0.000000141 0.000000032 27 6 0.000001137 0.000001240 0.000000640 28 6 0.000001455 0.000001594 0.000000730 29 6 0.000001125 0.000000851 0.000000347 30 6 0.000000432 -0.000000222 -0.000000187 31 6 0.000000175 -0.000000516 -0.000000402 32 1 -0.000002996 0.000003062 0.000002482 33 1 -0.000002297 0.000000705 0.000000828 34 1 0.000000556 0.000000465 0.000000167 35 1 0.000000361 -0.000002002 -0.000001314 36 1 -0.000000721 -0.000003140 -0.000001873 37 1 -0.000001315 -0.000001900 -0.000000965 38 1 -0.000001254 -0.000000689 -0.000000236 39 1 0.000001362 0.000001966 0.000000976 40 1 0.000001337 0.000000725 0.000000211 41 1 0.000001464 0.000001833 0.000000921 42 1 0.000001366 0.000001139 0.000000482 43 1 0.000000157 -0.000000817 -0.000000548 44 1 -0.000001817 -0.000001035 -0.000000283 45 1 -0.000001696 -0.000000630 -0.000000113 46 1 0.000002715 -0.000000430 -0.000000757 47 1 0.000002730 -0.000001929 -0.000001716 48 1 0.000002596 -0.000000963 -0.000001076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003140 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000240 RMS 0.000000042 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= -1.46D-11 DEPred=-7.32D-12 R= 1.99D+00 Trust test= 1.99D+00 RLast= 5.58D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 ITU= -1 0 0 Eigenvalues --- 0.00224 0.00273 0.00315 0.00427 0.00765 Eigenvalues --- 0.00868 0.00961 0.01518 0.01603 0.01655 Eigenvalues --- 0.01812 0.01901 0.02045 0.02065 0.02125 Eigenvalues --- 0.02138 0.02155 0.02170 0.02181 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02242 0.02288 0.02295 0.02433 Eigenvalues --- 0.02490 0.02567 0.02936 0.03379 0.04681 Eigenvalues --- 0.04789 0.04895 0.05257 0.05512 0.05564 Eigenvalues --- 0.05636 0.06068 0.06103 0.06747 0.07263 Eigenvalues --- 0.07363 0.08466 0.08501 0.09371 0.12723 Eigenvalues --- 0.15287 0.15720 0.15779 0.15918 0.15988 Eigenvalues --- 0.15998 0.16001 0.16004 0.16009 0.16020 Eigenvalues --- 0.16034 0.16093 0.16180 0.17056 0.18566 Eigenvalues --- 0.19330 0.20616 0.21317 0.22012 0.22082 Eigenvalues --- 0.22539 0.22962 0.23411 0.23698 0.23989 Eigenvalues --- 0.24358 0.24744 0.24959 0.24979 0.25062 Eigenvalues --- 0.25251 0.25404 0.25831 0.26091 0.27216 Eigenvalues --- 0.27961 0.29328 0.29723 0.30223 0.30608 Eigenvalues --- 0.31950 0.33618 0.34394 0.34460 0.34593 Eigenvalues --- 0.34607 0.34820 0.34894 0.34986 0.35302 Eigenvalues --- 0.35363 0.35390 0.35427 0.35432 0.35460 Eigenvalues --- 0.35656 0.35916 0.36016 0.36672 0.37230 Eigenvalues --- 0.40746 0.41422 0.42298 0.42344 0.42888 Eigenvalues --- 0.43003 0.43821 0.45375 0.46401 0.46558 Eigenvalues --- 0.46809 0.47045 0.47185 0.47387 0.47784 Eigenvalues --- 0.48305 0.48483 0.49542 0.51836 0.52383 Eigenvalues --- 0.53047 0.54265 0.54819 0.56190 0.59513 Eigenvalues --- 0.64029 0.67601 1.25861 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-3.53766714D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23886690D-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 3.27922 0.00000 0.00000 0.00000 0.00000 3.27922 R2 3.24077 0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R4 2.54429 0.00000 0.00000 -0.00000 -0.00000 2.54428 R5 2.65515 -0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.84976 -0.00000 0.00000 -0.00000 -0.00000 1.84976 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54119 -0.00000 0.00000 0.00000 0.00000 2.54119 R9 2.72580 -0.00000 0.00000 -0.00000 -0.00000 2.72580 R10 2.49746 -0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49830 0.00000 0.00000 0.00000 0.00000 2.49830 R13 2.46475 -0.00000 0.00000 0.00000 0.00000 2.46475 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 -0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70029 -0.00000 0.00000 -0.00000 -0.00000 2.70029 R33 2.65167 0.00000 0.00000 0.00000 0.00000 2.65167 R34 2.65127 0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65140 -0.00000 0.00000 0.00000 0.00000 2.65140 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64971 -0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 -0.00000 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 1.56443 -0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85047 -0.00000 0.00000 -0.00000 -0.00000 1.85047 A3 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11243 -0.00000 0.00000 -0.00000 -0.00000 2.11243 A5 2.25108 0.00000 0.00000 0.00000 0.00000 2.25108 A6 1.78642 0.00000 0.00000 -0.00000 -0.00000 1.78642 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96125 0.00000 0.00000 0.00000 0.00000 1.96125 A9 2.01067 0.00000 0.00000 0.00000 0.00000 2.01067 A10 2.12146 0.00000 0.00000 -0.00000 -0.00000 2.12146 A11 2.15103 -0.00000 0.00000 0.00000 0.00000 2.15103 A12 1.92756 0.00000 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 1.94258 -0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90267 0.00000 0.00000 0.00000 0.00000 1.90267 A17 1.86640 0.00000 0.00000 -0.00000 -0.00000 1.86640 A18 1.93475 0.00000 0.00000 0.00000 0.00000 1.93475 A19 1.91788 0.00000 0.00000 -0.00000 -0.00000 1.91787 A20 1.89779 -0.00000 0.00000 -0.00000 -0.00000 1.89779 A21 1.91674 -0.00000 0.00000 -0.00000 -0.00000 1.91674 A22 1.93029 -0.00000 0.00000 0.00000 0.00000 1.93029 A23 1.87349 -0.00000 0.00000 -0.00000 -0.00000 1.87349 A24 1.91044 0.00000 0.00000 0.00000 0.00000 1.91044 A25 1.90219 0.00000 0.00000 0.00000 0.00000 1.90219 A26 1.93024 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A27 1.93973 -0.00000 0.00000 0.00000 0.00000 1.93973 A28 1.91418 0.00000 0.00000 0.00000 0.00000 1.91418 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91406 -0.00000 0.00000 -0.00000 -0.00000 1.91405 A31 1.90935 0.00000 0.00000 -0.00000 -0.00000 1.90935 A32 1.89582 -0.00000 0.00000 -0.00000 -0.00000 1.89582 A33 1.92139 -0.00000 0.00000 -0.00000 -0.00000 1.92139 A34 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A35 1.92829 0.00000 0.00000 0.00000 0.00000 1.92829 A36 1.89764 0.00000 0.00000 0.00000 0.00000 1.89764 A37 1.89452 0.00000 0.00000 0.00000 0.00000 1.89452 A38 1.89240 0.00000 0.00000 0.00000 0.00000 1.89240 A39 1.98203 0.00000 0.00000 0.00000 0.00000 1.98203 A40 2.15582 0.00000 0.00000 -0.00000 -0.00000 2.15581 A41 2.14534 -0.00000 0.00000 0.00000 0.00000 2.14534 A42 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10815 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A44 2.24822 0.00000 0.00000 0.00000 0.00000 2.24822 A45 1.99045 -0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08372 -0.00000 0.00000 0.00000 0.00000 2.08372 A47 2.20894 0.00000 0.00000 0.00000 0.00000 2.20895 A48 2.11562 0.00000 0.00000 0.00000 0.00000 2.11562 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07813 -0.00000 0.00000 -0.00000 -0.00000 2.07813 A51 2.10696 -0.00000 0.00000 0.00000 0.00000 2.10696 A52 2.09791 0.00000 0.00000 0.00000 0.00000 2.09791 A53 2.07814 0.00000 0.00000 -0.00000 -0.00000 2.07814 A54 2.08860 0.00000 0.00000 0.00000 0.00000 2.08860 A55 2.10152 -0.00000 0.00000 -0.00000 -0.00000 2.10152 A56 2.09302 0.00000 0.00000 -0.00000 -0.00000 2.09302 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09348 -0.00000 0.00000 0.00000 0.00000 2.09348 A59 2.09722 0.00000 0.00000 -0.00000 -0.00000 2.09722 A60 2.08824 0.00000 0.00000 0.00000 0.00000 2.08824 A61 2.09302 0.00000 0.00000 0.00000 0.00000 2.09302 A62 2.10192 -0.00000 0.00000 -0.00000 -0.00000 2.10192 A63 2.10717 -0.00000 0.00000 0.00000 0.00000 2.10717 A64 2.08254 0.00000 0.00000 0.00000 0.00000 2.08254 A65 2.09345 0.00000 0.00000 -0.00000 -0.00000 2.09345 A66 2.10013 -0.00000 0.00000 -0.00000 -0.00000 2.10013 A67 2.13671 0.00000 0.00000 0.00000 0.00000 2.13671 A68 2.04572 -0.00000 0.00000 -0.00000 -0.00000 2.04572 A69 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08747 -0.00000 0.00000 -0.00000 -0.00000 2.08747 A71 2.10189 -0.00000 0.00000 -0.00000 -0.00000 2.10189 A72 2.07048 -0.00000 0.00000 -0.00000 -0.00000 2.07048 A73 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A74 2.13573 -0.00000 0.00000 -0.00000 -0.00000 2.13573 A75 2.06327 -0.00000 0.00000 0.00000 0.00000 2.06327 A76 2.10042 -0.00000 0.00000 -0.00000 -0.00000 2.10042 A77 2.11950 0.00000 0.00000 -0.00000 -0.00000 2.11950 A78 2.08233 0.00000 0.00000 -0.00000 -0.00000 2.08233 A79 2.11929 -0.00000 0.00000 -0.00000 -0.00000 2.11929 A80 2.08156 -0.00000 0.00000 0.00000 0.00000 2.08156 A81 2.08326 0.00000 0.00000 0.00000 0.00000 2.08326 A82 2.05437 -0.00000 0.00000 -0.00000 -0.00000 2.05437 A83 2.14550 -0.00000 0.00000 0.00000 0.00000 2.14550 A84 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14206 0.00000 0.00000 0.00000 0.00000 3.14206 D1 0.00074 -0.00000 0.00000 -0.00000 -0.00000 0.00074 D2 3.14060 -0.00000 0.00000 -0.00001 -0.00001 3.14059 D3 0.00746 0.00000 0.00000 0.00000 0.00000 0.00746 D4 -3.10984 0.00000 0.00000 -0.00000 -0.00000 -3.10984 D5 1.28385 0.00000 0.00000 -0.00000 -0.00000 1.28385 D6 -0.82652 -0.00000 0.00000 -0.00000 -0.00000 -0.82652 D7 -2.93370 0.00000 0.00000 0.00000 0.00000 -2.93370 D8 0.00848 0.00000 0.00000 0.00000 0.00000 0.00848 D9 3.06138 -0.00000 0.00000 0.00000 0.00000 3.06138 D10 -0.01004 -0.00000 0.00000 -0.00000 -0.00000 -0.01004 D11 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D12 -3.05385 0.00000 0.00000 -0.00000 -0.00000 -3.05385 D13 0.09595 0.00000 0.00000 0.00000 0.00000 0.09595 D14 -1.55451 -0.00000 0.00000 -0.00002 -0.00002 -1.55453 D15 2.58923 -0.00000 0.00000 -0.00002 -0.00002 2.58921 D16 0.54034 -0.00000 0.00000 -0.00002 -0.00002 0.54031 D17 1.47965 -0.00000 0.00000 -0.00002 -0.00002 1.47963 D18 -0.65980 -0.00000 0.00000 -0.00002 -0.00002 -0.65982 D19 -2.70869 -0.00000 0.00000 -0.00002 -0.00002 -2.70872 D20 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00450 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D23 -3.13479 -0.00000 0.00000 -0.00000 -0.00000 -3.13479 D24 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D25 3.13966 0.00000 0.00000 0.00000 0.00000 3.13966 D26 -0.00881 0.00000 0.00000 0.00000 0.00000 -0.00881 D27 3.13451 0.00000 0.00000 0.00001 0.00001 3.13451 D28 0.01492 0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 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0.00727 D84 3.13999 0.00000 0.00000 -0.00000 -0.00000 3.13999 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 -3.11527 -0.00000 0.00000 -0.00000 -0.00000 -3.11527 D88 0.01632 -0.00000 0.00000 -0.00000 -0.00000 0.01632 D89 3.13834 -0.00000 0.00000 0.00000 0.00000 3.13834 D90 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D91 0.00670 -0.00000 0.00000 -0.00000 -0.00000 0.00670 D92 -3.13115 -0.00000 0.00000 -0.00000 -0.00000 -3.13115 D93 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D94 0.00378 -0.00000 0.00000 -0.00000 -0.00000 0.00377 D95 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D96 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13275 -0.00000 0.00000 0.00000 0.00000 -3.13275 D99 3.13760 0.00000 0.00000 0.00000 0.00000 3.13760 D100 0.00494 -0.00000 0.00000 0.00000 0.00000 0.00494 D101 -3.10352 -0.00000 0.00000 -0.00000 -0.00000 -3.10352 D102 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0.00010 -0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13079 0.00000 0.00000 0.00000 0.00000 3.13079 D122 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D123 -0.00976 0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000168 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.403971D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995444 7.984297 6.706314 2 9 0 -2.014302 10.796749 2.824213 3 9 0 2.463717 9.476336 0.054263 4 8 0 1.049213 8.394201 4.507365 5 7 0 1.083044 11.160033 5.095513 6 7 0 2.108691 10.875575 5.924566 7 7 0 2.700886 12.490024 4.453931 8 7 0 -0.529430 7.361505 6.476605 9 7 0 3.814990 4.264241 11.912596 10 6 0 3.051109 11.699978 5.501681 11 6 0 1.454093 12.114979 4.224466 12 6 0 -0.144466 10.404114 5.144606 13 6 0 -0.084092 9.167667 4.204841 14 6 0 -1.387655 8.322026 4.372606 15 6 0 -1.376632 7.099761 3.447388 16 6 0 -1.519683 7.874244 5.800091 17 6 0 -2.201417 7.296715 8.061958 18 6 0 -0.888168 7.035722 7.764634 19 6 0 3.016090 4.736462 11.211061 20 6 0 0.111763 6.450626 8.664182 21 6 0 -0.089873 6.417271 10.052421 22 6 0 0.857253 5.852819 10.892009 23 6 0 2.034531 5.316026 10.349380 24 6 0 2.251871 5.351072 8.964603 25 6 0 1.295165 5.914833 8.134206 26 6 0 0.062853 9.644523 2.768857 27 6 0 1.203639 9.323503 2.033381 28 6 0 1.350556 9.800481 0.738760 29 6 0 0.394166 10.599677 0.128420 30 6 0 -0.749351 10.926288 0.851617 31 6 0 -0.894019 10.448227 2.145029 32 1 0 4.024365 11.736122 5.972285 33 1 0 0.792823 12.501719 3.462240 34 1 0 0.850014 7.941972 5.352324 35 1 0 -2.242500 8.956752 4.125407 36 1 0 -2.739551 7.104404 8.979625 37 1 0 -0.985709 6.851805 10.484652 38 1 0 0.697458 5.832355 11.965090 39 1 0 3.163851 4.934709 8.549080 40 1 0 1.454591 5.937108 7.061523 41 1 0 1.972596 8.706120 2.481033 42 1 0 0.543373 10.955645 -0.885237 43 1 0 -1.529828 11.547842 0.425533 44 1 0 -0.974920 11.057100 4.874123 45 1 0 -0.276425 10.078956 6.177752 46 1 0 -0.498375 6.482910 3.651087 47 1 0 -2.273734 6.494766 3.601393 48 1 0 -1.346481 7.412756 2.400485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893182 0.000000 3 F 8.733750 5.428514 0.000000 4 O 4.621974 4.241504 4.796035 0.000000 5 N 5.414244 3.858022 5.491383 2.827877 0.000000 6 N 5.918008 5.159213 6.045193 3.047650 1.349147 7 N 7.604142 5.268411 5.338130 4.416633 2.190415 8 N 2.553793 5.229313 7.394452 2.726991 4.351586 9 N 9.344848 12.619548 13.023514 8.918718 10.074130 10 C 7.198488 5.800263 5.913034 3.990541 2.080815 11 C 6.559000 3.965880 5.037099 3.753418 1.344738 12 C 4.052471 3.005773 5.794392 2.422952 1.442429 13 C 4.016678 2.878498 4.879949 1.405044 2.474879 14 C 2.853986 2.985709 5.900304 2.441658 3.831610 15 C 3.744803 3.802984 5.648866 2.946837 5.025149 16 C 1.735287 4.200183 7.172776 2.922451 4.250533 17 C 1.714940 6.302318 9.520367 4.940263 5.874752 18 C 2.541740 6.310409 8.754516 4.026005 5.293376 19 C 8.184114 11.505266 12.134482 7.885886 9.077382 20 C 3.979966 7.583810 9.424294 4.683527 5.988096 21 C 4.700462 8.667770 10.762986 5.996117 6.959918 22 C 6.075073 9.888256 11.539815 6.874529 7.862370 23 C 6.759604 10.151823 11.112237 6.676463 7.915861 24 C 6.290314 9.249865 9.821244 5.529375 7.076725 25 C 4.973015 7.936101 8.907036 4.400197 6.065540 26 C 5.254816 2.375976 3.627872 2.357673 2.958190 27 C 6.423556 3.626433 2.351183 2.647272 3.572680 28 C 7.602496 4.082149 1.346378 4.033710 4.571788 29 C 7.848461 3.620339 2.355936 4.946551 5.045846 30 C 6.926595 2.346916 3.614131 4.796957 4.628495 31 C 5.593948 1.355652 4.073115 3.684536 3.622265 32 H 7.993292 6.874466 6.524204 4.708074 3.122816 33 H 6.729197 3.345737 4.853775 4.246143 2.133525 34 H 4.077085 4.769214 5.746978 0.978850 3.236692 35 H 2.858964 2.265120 6.244410 3.361210 4.105459 36 H 2.451048 7.214464 10.600102 6.001618 6.793135 37 H 4.426896 8.677725 11.295119 6.499835 7.203012 38 H 6.776659 10.749627 12.580384 7.893317 8.701949 39 H 7.115664 9.692826 9.658078 5.724966 7.416976 40 H 4.911208 7.321484 7.914933 3.567262 5.593048 41 H 6.561665 4.514848 2.592999 2.248544 3.694387 42 H 8.887281 4.508544 2.599758 5.991413 6.008526 43 H 7.368520 2.559790 4.514131 5.766997 5.365278 44 H 4.108718 2.313056 6.128139 3.364916 2.072396 45 H 3.472757 3.844694 6.735625 2.717703 2.046490 46 H 4.221839 4.646608 5.538207 2.604088 5.144194 47 H 3.518537 4.379312 6.626865 3.933270 5.938440 48 H 4.646062 3.475189 4.927549 3.337893 5.216115 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428671 6.389668 0.000000 9 N 9.081724 11.159589 7.616891 0.000000 10 C 1.321598 1.358164 5.709035 9.847514 0.000000 11 C 2.203397 1.322046 5.621566 11.239006 2.086615 12 C 2.430500 3.595007 3.343634 9.958967 3.466765 13 C 3.268440 4.342373 2.936232 9.932568 4.233660 14 C 4.599308 5.839092 2.466974 10.019210 5.691046 15 C 5.704442 6.833316 3.156330 10.327287 6.707235 16 C 4.710476 6.397717 1.304290 8.879953 5.968034 17 C 5.996142 8.001306 2.305012 7.760184 7.316609 18 C 5.206870 7.320620 1.376171 6.856121 6.511079 19 C 8.152246 10.289601 6.471216 1.163350 9.004932 20 C 5.574352 7.804108 2.454857 5.389467 6.796828 21 C 6.461374 8.718358 3.724413 4.831536 7.647352 22 C 7.174237 9.428697 4.867732 3.509043 8.249722 23 C 7.105848 9.309490 5.075063 2.592282 8.080128 24 C 6.307334 8.456501 4.238822 3.509303 7.275934 25 C 5.491202 7.665091 2.858260 4.832204 6.594045 26 C 3.957201 4.230315 4.394356 11.253174 4.541244 27 C 4.285950 4.257660 5.157054 11.402376 4.592373 28 C 5.350063 4.781164 6.511975 12.711333 5.402350 29 C 6.050704 5.253990 7.185975 13.809655 6.094419 30 C 5.822868 5.227435 6.663072 13.695303 6.055179 31 C 4.846008 4.735326 5.331353 12.482860 5.328980 32 H 2.100625 2.150666 6.334719 9.547782 1.081667 33 H 3.230928 2.150416 6.103814 12.181874 3.146738 34 H 3.243110 4.991755 1.871848 8.084179 4.357722 35 H 5.084459 6.085146 3.317763 10.924887 6.118964 36 H 6.860071 8.892984 3.349007 7.722101 8.169892 37 H 6.823520 9.041575 4.066008 5.637483 8.039320 38 H 7.994597 10.235027 5.828123 3.490092 9.041257 39 H 6.579918 8.606240 4.881067 3.490952 7.420796 40 H 5.109695 7.161948 2.511449 5.648263 6.180020 41 H 4.072220 4.329049 4.902318 10.586741 4.387561 42 H 6.987850 5.959521 8.262292 14.807528 6.901847 43 H 6.627980 5.917316 7.425745 14.614053 6.839255 44 H 3.262674 3.967541 4.052633 10.891569 4.125049 45 H 2.527347 4.201093 2.745517 9.134496 3.762614 46 H 5.591155 6.853120 2.959130 9.580195 6.575815 47 H 6.617724 7.836886 3.472848 10.541531 7.685004 48 H 6.028970 6.810028 4.157518 11.270944 6.880152 11 12 13 14 15 11 C 0.000000 12 C 2.515771 0.000000 13 C 3.324612 1.554222 0.000000 14 C 4.741726 2.544916 1.562860 0.000000 15 C 5.811132 3.913762 2.553552 1.532997 0.000000 16 C 5.413850 2.953156 2.505732 1.501884 2.481028 17 C 7.162734 4.732644 4.781305 3.914689 4.691835 18 C 6.619503 4.331710 4.226566 3.661956 4.345263 19 C 10.280800 8.883314 8.850640 8.888966 9.227991 20 C 7.321053 5.299353 5.225552 4.916098 5.463665 21 C 8.295346 6.323334 6.462114 6.129652 6.763727 22 C 9.166624 7.399349 7.522803 7.323880 7.871943 23 C 9.169364 7.597785 7.555069 7.514601 7.902863 24 C 8.297938 6.772595 6.532875 6.569562 6.831077 25 C 7.331653 5.582463 5.284240 5.209773 5.523479 26 C 3.187083 2.502827 1.520208 2.534755 3.001388 27 C 3.557516 3.558768 2.529382 3.631767 3.688121 28 C 4.185423 4.691582 3.804259 4.784190 4.697671 29 C 4.494127 5.048810 4.347020 5.135727 5.138159 30 C 4.200508 4.366727 3.844402 4.425718 4.666242 31 C 3.551866 3.092125 2.557076 3.118734 3.625089 32 H 3.131246 4.454037 5.157542 6.595832 7.552597 33 H 1.080664 2.847597 3.526520 4.801363 5.821332 34 H 4.364741 2.663510 1.921354 2.472135 3.048942 35 H 4.863025 2.745064 2.170143 1.093044 2.158205 36 H 8.081092 5.685941 5.840127 4.953267 5.697651 37 H 8.534843 6.468592 6.753677 6.299223 7.052474 38 H 9.998055 8.254018 8.482723 8.257843 8.857732 39 H 8.554637 7.242223 6.880369 7.045073 7.164544 40 H 6.798160 5.117196 4.578721 4.582191 4.735985 41 H 3.863770 3.802599 2.722958 3.875160 3.838171 42 H 5.318132 6.093957 5.431341 6.189485 6.109492 43 H 4.863879 5.049455 4.694524 5.099558 5.379637 44 H 2.727868 1.090508 2.193507 2.811139 4.225811 45 H 3.309895 1.091115 2.181701 2.753215 4.188191 46 H 5.988413 4.210902 2.772399 2.166508 1.092399 47 H 6.772865 4.711507 3.507575 2.172276 1.092945 48 H 5.768971 4.233588 2.815855 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726416 6.610153 5.692775 0.000000 20 C 3.590448 2.535615 1.466761 4.226117 0.000000 21 C 4.716931 3.032159 2.500746 3.716796 1.403203 22 C 5.971901 4.410158 3.771768 2.451249 2.424116 23 C 6.314502 5.205640 4.263853 1.428932 2.797185 24 C 5.532191 4.942880 3.760029 2.451194 2.424734 25 C 4.148584 3.760440 2.481919 3.717146 1.402993 26 C 3.850544 6.217398 5.715599 10.202033 6.705090 27 C 4.868772 7.214292 6.515893 10.419009 7.308429 28 C 6.129090 8.515550 7.875195 11.751059 8.693012 29 C 6.577131 8.977061 8.523961 12.809243 9.494925 30 C 5.864792 8.201909 7.933825 12.641621 9.044846 31 C 4.514014 6.830180 6.574586 11.406408 7.713091 32 H 6.758715 7.926881 7.031306 8.800945 7.105719 33 H 5.676862 7.564056 7.156357 11.193139 8.008731 34 H 2.412580 4.131550 3.108345 7.020825 3.706418 35 H 2.121051 4.272452 4.332268 9.781110 5.694182 36 H 3.491442 1.081058 2.215523 6.611646 2.942265 37 H 4.824481 2.746878 2.727973 4.584402 2.163215 38 H 6.862378 5.077624 4.648240 2.673125 3.409001 39 H 6.175215 5.882385 4.631249 2.673440 3.409764 40 H 3.766963 4.026884 2.681387 4.593310 2.152999 41 H 4.889190 7.110241 6.236236 9.646785 6.839685 42 H 7.644923 10.048579 9.603925 13.824363 10.567539 43 H 6.510093 8.765734 8.639060 13.542078 9.826076 44 H 3.359280 5.080068 4.953188 9.799766 6.063418 45 H 2.559116 3.872557 3.486216 8.044694 4.415632 46 H 2.756284 4.797751 4.168790 8.517908 5.050192 47 H 2.702929 4.532658 4.420973 9.432970 5.596819 48 H 3.435155 5.726836 5.396878 10.189250 6.502774 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411227 1.403059 0.000000 24 C 2.793545 2.431378 1.402167 0.000000 25 C 2.418744 2.793043 2.410856 1.386604 0.000000 26 C 7.967985 8.999649 8.949175 7.849381 6.649523 27 C 8.626956 9.520552 9.268554 8.057346 6.989097 28 C 10.013253 10.904854 10.627426 9.395430 8.354278 29 C 10.780195 11.772933 11.622210 10.443995 9.319451 30 C 10.267470 11.363571 11.376842 10.291302 9.073634 31 C 8.911908 10.034659 10.110750 9.076574 7.823965 32 H 7.865408 8.297442 8.020975 7.270802 6.783056 33 H 9.012777 9.970631 10.030390 9.139834 8.091149 34 H 5.029813 5.920534 5.767950 4.661172 3.470781 35 H 6.797961 8.064104 8.383658 7.524501 6.151327 36 H 2.940041 4.261535 5.278862 5.290434 4.290542 37 H 1.085433 2.135515 3.390983 3.878746 3.406596 38 H 2.149492 1.085107 2.159833 3.413320 3.878109 39 H 3.878755 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395891 2.144949 1.084694 41 H 8.174260 8.951527 8.567816 7.305547 6.341023 42 H 11.858761 12.839037 12.658810 11.460783 10.359794 43 H 11.003327 12.152307 12.248385 11.207895 9.956657 44 H 7.009001 8.164335 8.484997 7.726769 6.498027 45 H 5.334398 6.431926 6.740067 6.042491 4.861844 46 H 6.414691 7.393625 7.255643 6.089200 4.861878 47 H 6.811095 7.960418 8.092336 7.110074 5.798255 48 H 7.818068 8.910433 8.888895 7.764426 6.488268 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507297 5.412227 6.187548 6.972848 7.047372 33 H 3.029391 3.508771 3.876223 3.858892 3.416964 34 H 3.192586 3.612349 4.998957 5.878806 5.632093 35 H 2.761867 4.048080 5.009123 5.062322 4.101983 36 H 7.271817 8.289961 9.586953 10.019029 9.199577 37 H 8.272378 9.073396 10.446781 11.099645 10.461961 38 H 9.975272 10.539600 11.924892 12.764250 12.310593 39 H 8.075240 8.096806 9.378959 10.520005 10.510143 40 H 5.840277 6.067360 7.410385 8.422111 8.265120 41 H 2.147221 1.082981 2.149436 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383489 2.165420 1.084906 44 H 2.739433 3.977599 4.907969 4.960375 4.030948 45 H 3.453174 4.465099 5.683947 6.108622 5.413811 46 H 3.330031 3.685484 4.786071 5.491227 5.257721 47 H 4.009205 4.748951 5.679604 6.002459 5.433544 48 H 2.665090 3.207621 3.966935 4.283526 3.885932 31 32 33 34 35 31 C 0.000000 32 H 6.363731 0.000000 33 H 2.966027 4.162851 0.000000 34 H 4.428285 4.985623 4.936293 0.000000 35 H 2.822196 7.099962 4.713785 3.478325 0.000000 36 H 7.829358 8.731980 8.488240 5.171442 5.219357 37 H 9.082509 8.325794 9.186891 5.558699 6.815448 38 H 10.966889 9.046352 10.806848 6.942797 8.936769 39 H 9.374276 7.323904 9.421112 4.961523 8.060666 40 H 7.073759 6.435740 7.515776 2.703027 5.604240 41 H 3.371248 5.057620 4.094045 3.176228 4.531425 42 H 3.392061 7.729946 4.620945 6.934221 6.071508 43 H 2.137773 7.851813 3.940328 6.552802 4.572824 44 H 2.797360 5.163321 2.684260 3.641852 2.564917 45 H 4.096418 4.613590 3.793030 2.552822 3.055637 46 H 4.260104 7.310225 6.158646 2.615573 3.063796 47 H 4.433335 8.529889 6.745860 3.862378 2.517328 48 H 3.079621 7.765002 5.621521 3.717259 2.482363 36 37 38 39 40 36 H 0.000000 37 H 2.324839 0.000000 38 H 4.726959 2.462524 0.000000 39 H 6.304213 4.963924 4.307898 0.000000 40 H 4.757366 4.302272 4.962781 2.477740 0.000000 41 H 8.185446 8.732008 9.991589 7.243192 5.377420 42 H 11.087162 12.184169 13.834838 11.494560 9.442829 43 H 9.714940 11.114617 13.068625 11.478508 9.188224 44 H 5.965977 7.011609 8.965301 8.253388 6.074666 45 H 4.771315 5.428349 7.243987 6.627365 4.575191 46 H 5.813988 6.860845 8.424719 6.308657 3.967751 47 H 5.432682 7.011829 8.900460 7.515365 5.117019 48 H 6.732073 8.111632 9.907422 8.018044 5.634609 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465628 5.956990 4.509845 0.000000 45 H 4.539659 7.164249 6.067674 1.773165 0.000000 46 H 3.523831 6.455140 6.092753 4.758795 4.400551 47 H 4.916971 6.925704 6.014405 4.911380 4.844925 48 H 3.563082 5.188409 4.586174 4.420202 4.745671 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327057 0.0737501 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8658600806 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8114536342 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.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 3.55D-15 for 66. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 3038 2935. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 2950 2744. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000165 -0.000003057 -0.000001868 2 9 -0.000000338 -0.000001661 -0.000000911 3 9 0.000002237 0.000002618 0.000001205 4 8 0.000000673 0.000000704 0.000000212 5 7 -0.000002178 0.000000864 0.000000658 6 7 -0.000001975 0.000001456 0.000001317 7 7 -0.000002802 0.000002054 0.000001805 8 7 0.000000287 -0.000000823 -0.000000657 9 7 0.000000021 0.000002037 0.000001122 10 6 -0.000002703 0.000002261 0.000002102 11 6 -0.000002477 0.000001184 0.000001347 12 6 -0.000001524 -0.000000660 -0.000000125 13 6 0.000000273 -0.000000016 -0.000000239 14 6 0.000000747 -0.000001359 -0.000000875 15 6 0.000002334 -0.000000992 -0.000001002 16 6 0.000000381 -0.000001696 -0.000001160 17 6 -0.000000499 -0.000002464 -0.000001668 18 6 0.000000097 -0.000001453 -0.000000811 19 6 0.000000392 0.000001240 0.000001130 20 6 0.000000054 -0.000000692 -0.000000293 21 6 -0.000000755 -0.000000982 -0.000000744 22 6 -0.000000542 -0.000000423 -0.000000160 23 6 -0.000000151 0.000000802 0.000000457 24 6 0.000000759 0.000001109 0.000000426 25 6 0.000000748 0.000000382 0.000000123 26 6 0.000000352 0.000000226 0.000000061 27 6 0.000001343 0.000001269 0.000000466 28 6 0.000001235 0.000001580 0.000001006 29 6 0.000001191 0.000000895 0.000000237 30 6 0.000000571 -0.000000248 -0.000000278 31 6 -0.000000076 -0.000000534 -0.000000185 32 1 -0.000002992 0.000003088 0.000002453 33 1 -0.000002305 0.000000718 0.000000864 34 1 0.000000611 0.000000305 0.000000427 35 1 0.000000312 -0.000001923 -0.000001359 36 1 -0.000000609 -0.000003165 -0.000001847 37 1 -0.000001289 -0.000001856 -0.000000968 38 1 -0.000001221 -0.000000670 -0.000000189 39 1 0.000001384 0.000001898 0.000000999 40 1 0.000001307 0.000000703 0.000000194 41 1 0.000001427 0.000001862 0.000000895 42 1 0.000001345 0.000001144 0.000000509 43 1 0.000000128 -0.000000816 -0.000000549 44 1 -0.000001887 -0.000000961 -0.000000481 45 1 -0.000001718 -0.000000555 -0.000000032 46 1 0.000002697 -0.000000439 -0.000000772 47 1 0.000002700 -0.000001984 -0.000001744 48 1 0.000002600 -0.000000969 -0.000001100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003165 RMS 0.000001348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000264 RMS 0.000000070 Search for a local minimum. Step number 64 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 64 DE= -4.23D-11 DEPred=-1.40D-11 R= 3.01D+00 Trust test= 3.01D+00 RLast= 8.99D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 ITU= 0 -1 0 0 Eigenvalues --- 0.00232 0.00303 0.00320 0.00464 0.00672 Eigenvalues --- 0.00875 0.00965 0.01516 0.01606 0.01655 Eigenvalues --- 0.01812 0.01902 0.02046 0.02064 0.02125 Eigenvalues --- 0.02138 0.02156 0.02171 0.02181 0.02192 Eigenvalues --- 0.02197 0.02205 0.02216 0.02226 0.02235 Eigenvalues --- 0.02239 0.02242 0.02289 0.02299 0.02432 Eigenvalues --- 0.02493 0.02594 0.02929 0.03380 0.04682 Eigenvalues --- 0.04794 0.04902 0.05256 0.05493 0.05554 Eigenvalues --- 0.05635 0.06063 0.06181 0.06717 0.07265 Eigenvalues --- 0.07293 0.08462 0.08501 0.09359 0.12699 Eigenvalues --- 0.15039 0.15717 0.15769 0.15911 0.15988 Eigenvalues --- 0.15999 0.16001 0.16004 0.16009 0.16019 Eigenvalues --- 0.16032 0.16098 0.16155 0.16975 0.18548 Eigenvalues --- 0.19314 0.20671 0.21305 0.22014 0.22174 Eigenvalues --- 0.22607 0.22966 0.23380 0.23695 0.23975 Eigenvalues --- 0.24379 0.24737 0.24963 0.25000 0.25060 Eigenvalues --- 0.25248 0.25438 0.25835 0.26065 0.27139 Eigenvalues --- 0.27862 0.29315 0.29736 0.30231 0.30599 Eigenvalues --- 0.31931 0.33640 0.34393 0.34462 0.34602 Eigenvalues --- 0.34608 0.34821 0.34898 0.34975 0.35301 Eigenvalues --- 0.35363 0.35390 0.35419 0.35430 0.35458 Eigenvalues --- 0.35657 0.35917 0.36017 0.36680 0.37226 Eigenvalues --- 0.40930 0.41431 0.42167 0.42307 0.42826 Eigenvalues --- 0.42922 0.43752 0.45375 0.46323 0.46514 Eigenvalues --- 0.46833 0.47009 0.47177 0.47326 0.47784 Eigenvalues --- 0.48245 0.48387 0.49537 0.51842 0.52291 Eigenvalues --- 0.53028 0.54214 0.54881 0.56202 0.59482 Eigenvalues --- 0.63905 0.67598 1.25887 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-7.07893571D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32355267D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002839 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 -0.00000 0.00000 -0.00000 -0.00000 3.27922 R2 3.24077 -0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R4 2.54428 0.00000 0.00000 0.00000 0.00000 2.54429 R5 2.65515 0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.84976 0.00000 0.00000 0.00000 0.00000 1.84976 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54119 -0.00000 0.00000 -0.00000 -0.00000 2.54119 R9 2.72580 0.00000 0.00000 0.00000 0.00000 2.72580 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49830 0.00000 0.00000 -0.00000 -0.00000 2.49830 R13 2.46475 -0.00000 0.00000 0.00000 0.00000 2.46475 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70029 0.00000 0.00000 0.00000 0.00000 2.70029 R33 2.65167 -0.00000 0.00000 -0.00000 -0.00000 2.65167 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65140 -0.00000 0.00000 -0.00000 -0.00000 2.65140 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64971 0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 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 1.56443 -0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85047 0.00000 0.00000 0.00000 0.00000 1.85047 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11243 0.00000 0.00000 0.00000 0.00000 2.11243 A5 2.25108 -0.00000 0.00000 -0.00000 -0.00000 2.25108 A6 1.78642 0.00000 0.00000 0.00000 0.00000 1.78642 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96125 0.00000 0.00000 -0.00000 -0.00000 1.96125 A9 2.01067 -0.00000 0.00000 -0.00000 -0.00000 2.01067 A10 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15103 -0.00000 0.00000 -0.00000 -0.00000 2.15103 A12 1.92756 0.00000 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 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90267 -0.00000 0.00000 -0.00000 -0.00000 1.90267 A17 1.86640 -0.00000 0.00000 0.00000 0.00000 1.86640 A18 1.93475 -0.00000 0.00000 -0.00000 -0.00000 1.93475 A19 1.91787 -0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89779 0.00000 0.00000 0.00000 0.00000 1.89779 A21 1.91674 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000170 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.024210D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995439 7.984303 6.706314 2 9 0 -2.014303 10.796734 2.824212 3 9 0 2.463737 9.476362 0.054276 4 8 0 1.049216 8.394196 4.507367 5 7 0 1.083033 11.160036 5.095511 6 7 0 2.108693 10.875575 5.924547 7 7 0 2.700856 12.490052 4.453931 8 7 0 -0.529430 7.361496 6.476602 9 7 0 3.814984 4.264225 11.912592 10 6 0 3.051098 11.699993 5.501665 11 6 0 1.454063 12.115000 4.224476 12 6 0 -0.144470 10.404107 5.144606 13 6 0 -0.084089 9.167660 4.204841 14 6 0 -1.387652 8.322016 4.372603 15 6 0 -1.376622 7.099752 3.447386 16 6 0 -1.519681 7.874237 5.800089 17 6 0 -2.201413 7.296724 8.061960 18 6 0 -0.888167 7.035722 7.764634 19 6 0 3.016085 4.736449 11.211059 20 6 0 0.111763 6.450624 8.664182 21 6 0 -0.089852 6.417313 10.052425 22 6 0 0.857273 5.852857 10.892012 23 6 0 2.034527 5.316017 10.349379 24 6 0 2.251845 5.351020 8.964597 25 6 0 1.295142 5.914784 8.134200 26 6 0 0.062858 9.644520 2.768859 27 6 0 1.203650 9.323511 2.033387 28 6 0 1.350570 9.800495 0.738769 29 6 0 0.394177 10.599687 0.128428 30 6 0 -0.749346 10.926288 0.851621 31 6 0 -0.894016 10.448220 2.145030 32 1 0 4.024361 11.736138 5.972257 33 1 0 0.792780 12.501747 3.462265 34 1 0 0.850016 7.941964 5.352325 35 1 0 -2.242497 8.956740 4.125400 36 1 0 -2.739544 7.104419 8.979631 37 1 0 -0.985668 6.851886 10.484657 38 1 0 0.697495 5.832428 11.965097 39 1 0 3.163807 4.934620 8.549071 40 1 0 1.454550 5.937027 7.061514 41 1 0 1.972609 8.706132 2.481040 42 1 0 0.543386 10.955661 -0.885227 43 1 0 -1.529824 11.547839 0.425536 44 1 0 -0.974928 11.057088 4.874120 45 1 0 -0.276428 10.078951 6.177753 46 1 0 -0.498366 6.482901 3.651090 47 1 0 -2.273724 6.494755 3.601386 48 1 0 -1.346466 7.412745 2.400483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893170 0.000000 3 F 8.733753 5.428514 0.000000 4 O 4.621971 4.241504 4.796037 0.000000 5 N 5.414232 3.858016 5.491371 2.827885 0.000000 6 N 5.918005 5.159205 6.045158 3.047644 1.349147 7 N 7.604129 5.268400 5.338119 4.416651 2.190415 8 N 2.553793 5.229309 7.394456 2.726991 4.351593 9 N 9.344847 12.619545 13.023513 8.918715 10.074143 10 C 7.198483 5.800252 5.913000 3.990546 2.080815 11 C 6.558983 3.965871 5.037104 3.753440 1.344738 12 C 4.052458 3.005772 5.794386 2.422954 1.442430 13 C 4.016673 2.878497 4.879949 1.405044 2.474880 14 C 2.853987 2.985705 5.900309 2.441658 3.831610 15 C 3.744811 3.802980 5.648878 2.946835 5.025150 16 C 1.735287 4.200177 7.172781 2.922451 4.250533 17 C 1.714940 6.302308 9.520370 4.940259 5.874742 18 C 2.541740 6.310401 8.754518 4.026001 5.293375 19 C 8.184113 11.505262 12.134482 7.885884 9.077394 20 C 3.979965 7.583804 9.424296 4.683524 5.988100 21 C 4.700463 8.667751 10.762972 5.996099 6.959890 22 C 6.075074 9.888239 11.539802 6.874513 7.862350 23 C 6.759603 10.151819 11.112238 6.676460 7.915872 24 C 6.290311 9.249873 9.821260 5.529388 7.076766 25 C 4.973012 7.936110 8.907055 4.400213 6.065583 26 C 5.254813 2.375976 3.627872 2.357673 2.958185 27 C 6.423556 3.626432 2.351183 2.647273 3.572672 28 C 7.602496 4.082148 1.346378 4.033712 4.571776 29 C 7.848460 3.620339 2.355936 4.946552 5.045833 30 C 6.926590 2.346917 3.614131 4.796957 4.628484 31 C 5.593941 1.355652 4.073115 3.684536 3.622257 32 H 7.993291 6.874455 6.524157 4.708075 3.122816 33 H 6.729173 3.345729 4.853806 4.246172 2.133525 34 H 4.077083 4.769214 5.746981 0.978850 3.236702 35 H 2.858964 2.265114 6.244413 3.361210 4.105458 36 H 2.451050 7.214454 10.600104 6.001614 6.793123 37 H 4.426898 8.677693 11.295093 6.499805 7.202956 38 H 6.776660 10.749603 12.580362 7.893294 8.701911 39 H 7.115661 9.692844 9.658108 5.724991 7.417041 40 H 4.911202 7.321504 7.914968 3.567301 5.593122 41 H 6.561668 4.514848 2.592999 2.248547 3.694381 42 H 8.887280 4.508544 2.599758 5.991414 6.008512 43 H 7.368513 2.559790 4.514131 5.766998 5.365267 44 H 4.108699 2.313052 6.128132 3.364916 2.072395 45 H 3.472744 3.844693 6.735620 2.717705 2.046492 46 H 4.221845 4.646606 5.538224 2.604087 5.144198 47 H 3.518551 4.379306 6.626877 3.933269 5.938441 48 H 4.646070 3.475188 4.927560 3.337888 5.216113 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428681 6.389682 0.000000 9 N 9.081743 11.159621 7.616889 0.000000 10 C 1.321598 1.358164 5.709049 9.847546 0.000000 11 C 2.203397 1.322046 5.621576 11.239028 2.086615 12 C 2.430501 3.595007 3.343635 9.958969 3.466766 13 C 3.268433 4.342378 2.936232 9.932566 4.233658 14 C 4.599307 5.839095 2.466973 10.019208 5.691046 15 C 5.704436 6.833322 3.156326 10.327279 6.707234 16 C 4.710480 6.397720 1.304290 8.879951 5.968039 17 C 5.996143 8.001298 2.305012 7.760184 7.316609 18 C 5.206876 7.320625 1.376171 6.856120 6.511088 19 C 8.152265 10.289631 6.471215 1.163350 9.004963 20 C 5.574363 7.804121 2.454857 5.389467 6.796844 21 C 6.461352 8.718334 3.724408 4.831537 7.647332 22 C 7.174222 9.428682 4.867729 3.509043 8.249710 23 C 7.105865 9.309516 5.075062 2.592283 8.080155 24 C 6.307385 8.456566 4.238823 3.509302 7.275999 25 C 5.491255 7.665153 2.858263 4.832204 6.594109 26 C 3.957184 4.230313 4.394356 11.253172 4.541230 27 C 4.285923 4.257657 5.157057 11.402374 4.592351 28 C 5.350032 4.781152 6.511978 12.711332 5.402320 29 C 6.050676 5.253972 7.185976 13.809653 6.094389 30 C 5.822847 5.227417 6.663072 13.695301 6.055155 31 C 4.845993 4.735314 5.331351 12.482858 5.328964 32 H 2.100625 2.150666 6.334735 9.547822 1.081667 33 H 3.230928 2.150416 6.103823 12.181893 3.146738 34 H 3.243113 4.991776 1.871848 8.084176 4.357734 35 H 5.084458 6.085143 3.317764 10.924886 6.118962 36 H 6.860070 8.892972 3.349006 7.722098 8.169889 37 H 6.823471 9.041518 4.066000 5.637485 8.039269 38 H 7.994563 10.234990 5.828119 3.490093 9.041223 39 H 6.579995 8.606338 4.881071 3.490951 7.420894 40 H 5.109780 7.162046 2.511455 5.648263 6.180119 41 H 4.072192 4.329052 4.902322 10.586740 4.387541 42 H 6.987820 5.959500 8.262293 14.807527 6.901814 43 H 6.627962 5.917295 7.425743 14.614050 6.839231 44 H 3.262678 3.967535 4.052631 10.891572 4.125049 45 H 2.527356 4.201094 2.745520 9.134499 3.762619 46 H 5.591150 6.853134 2.959124 9.580184 6.575817 47 H 6.617722 7.836891 3.472847 10.541526 7.685004 48 H 6.028959 6.810030 4.157514 11.270934 6.880144 11 12 13 14 15 11 C 0.000000 12 C 2.515770 0.000000 13 C 3.324621 1.554222 0.000000 14 C 4.741731 2.544915 1.562861 0.000000 15 C 5.811141 3.913760 2.553552 1.532996 0.000000 16 C 5.413851 2.953153 2.505731 1.501884 2.481028 17 C 7.162721 4.732632 4.781300 3.914689 4.691841 18 C 6.619503 4.331703 4.226562 3.661955 4.345263 19 C 10.280820 8.883316 8.850638 8.888963 9.227984 20 C 7.321060 5.299349 5.225550 4.916097 5.463663 21 C 8.295318 6.323306 6.462096 6.129646 6.763730 22 C 9.166604 7.399327 7.522788 7.323874 7.871943 23 C 9.169381 7.597786 7.555067 7.514598 7.902857 24 C 8.297990 6.772618 6.532887 6.569564 6.831065 25 C 7.331704 5.582489 5.284255 5.209776 5.523468 26 C 3.187090 2.502824 1.520208 2.534756 3.001391 27 C 3.557526 3.558764 2.529382 3.631772 3.688130 28 C 4.185427 4.691577 3.804258 4.784194 4.697680 29 C 4.494123 5.048805 4.347020 5.135730 5.138167 30 C 4.200500 4.366723 3.844402 4.425718 4.666246 31 C 3.551862 3.092122 2.557076 3.118733 3.625090 32 H 3.131246 4.454039 5.157538 6.595832 7.552593 33 H 1.080664 2.847596 3.526536 4.801369 5.821347 34 H 4.364762 2.663513 1.921355 2.472135 3.048940 35 H 4.863021 2.745063 2.170144 1.093044 2.158205 36 H 8.081074 5.685927 5.840122 4.953268 5.697658 37 H 8.534783 6.468542 6.753647 6.299213 7.052480 38 H 9.998015 8.253984 8.482701 8.257836 8.857735 39 H 8.554718 7.242263 6.880392 7.045077 7.164529 40 H 6.798245 5.117246 4.578753 4.582196 4.735967 41 H 3.863786 3.802595 2.722959 3.875165 3.838180 42 H 5.318126 6.093951 5.431341 6.189488 6.109501 43 H 4.863867 5.049451 4.694523 5.099557 5.379640 44 H 2.727859 1.090508 2.193505 2.811134 4.225806 45 H 3.309892 1.091115 2.181703 2.753217 4.188192 46 H 5.988430 4.210902 2.772400 2.166508 1.092399 47 H 6.772872 4.711506 3.507575 2.172276 1.092945 48 H 5.768978 4.233586 2.815853 2.172032 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726415 6.610152 5.692775 0.000000 20 C 3.590448 2.535614 1.466761 4.226117 0.000000 21 C 4.716927 3.032162 2.500745 3.716796 1.403202 22 C 5.971899 4.410160 3.771767 2.451249 2.424116 23 C 6.314501 5.205638 4.263851 1.428932 2.797184 24 C 5.532192 4.942877 3.760028 2.451194 2.424733 25 C 4.148585 3.760435 2.481918 3.717146 1.402993 26 C 3.850544 6.217394 5.715596 10.202031 6.705087 27 C 4.868775 7.214292 6.515893 10.419008 7.308429 28 C 6.129093 8.515550 7.875195 11.751058 8.693012 29 C 6.577132 8.977059 8.523960 12.809242 9.494924 30 C 5.864791 8.201904 7.933822 12.641619 9.044843 31 C 4.514011 6.830174 6.574581 11.406406 7.713087 32 H 6.758722 7.926886 7.031320 8.800984 7.105740 33 H 5.676861 7.564037 7.156353 11.193156 8.008734 34 H 2.412581 4.131546 3.108342 7.020822 3.706414 35 H 2.121051 4.272452 4.332268 9.781109 5.694181 36 H 3.491443 1.081058 2.215521 6.611643 2.942262 37 H 4.824475 2.746886 2.727972 4.584403 2.163214 38 H 6.862374 5.077628 4.648240 2.673125 3.409001 39 H 6.175217 5.882380 4.631248 2.673439 3.409764 40 H 3.766965 4.026876 2.681386 4.593311 2.152999 41 H 4.889195 7.110243 6.236239 9.646785 6.839687 42 H 7.644924 10.048577 9.603924 13.824362 10.567539 43 H 6.510090 8.765728 8.639055 13.542076 9.826072 44 H 3.359273 5.080052 4.953179 9.799768 6.063413 45 H 2.559116 3.872543 3.486210 8.044696 4.415629 46 H 2.756283 4.797755 4.168789 8.517898 5.050187 47 H 2.702932 4.532670 4.420978 9.432966 5.596820 48 H 3.435156 5.726841 5.396878 10.189242 6.502771 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411227 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967968 8.999634 8.949173 7.849393 6.649537 27 C 8.626940 9.520539 9.268553 8.057361 6.989114 28 C 10.013238 10.904840 10.627425 9.395445 8.354294 29 C 10.780179 11.772918 11.622209 10.444009 9.319466 30 C 10.267453 11.363555 11.376840 10.291314 9.073647 31 C 8.911890 10.034643 10.110747 9.076584 7.823977 32 H 7.865394 8.297435 8.021009 7.270877 6.783126 33 H 9.012746 9.970609 10.030403 9.139881 8.091195 34 H 5.029796 5.920519 5.767946 4.661182 3.470796 35 H 6.797955 8.064100 8.383657 7.524504 6.151330 36 H 2.940047 4.261538 5.278858 5.290426 4.290533 37 H 1.085433 2.135516 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144950 1.084695 41 H 8.174246 8.951514 8.567816 7.305564 6.341042 42 H 11.858745 12.839022 12.658809 11.460797 10.359809 43 H 11.003309 12.152291 12.248382 11.207906 9.956668 44 H 7.008974 8.164313 8.484997 7.726790 6.498048 45 H 5.334368 6.431904 6.740068 6.042516 4.861872 46 H 6.414692 7.393623 7.255635 6.089185 4.861862 47 H 6.811108 7.960427 8.092333 7.110059 5.798239 48 H 7.818067 8.910431 8.888887 7.764415 6.488258 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507279 5.412197 6.187509 6.972811 7.047343 33 H 3.029413 3.508802 3.876251 3.858910 3.416970 34 H 3.192587 3.612351 4.998960 5.878808 5.632095 35 H 2.761867 4.048082 5.009124 5.062323 4.101981 36 H 7.271812 8.289961 9.586953 10.019027 9.199572 37 H 8.272349 9.073368 10.446753 11.099616 10.461931 38 H 9.975249 10.539578 11.924869 12.764227 12.310569 39 H 8.075264 8.096833 9.378986 10.520031 10.510166 40 H 5.840307 6.067395 7.410418 8.422141 8.265147 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383488 2.165420 1.084906 44 H 2.739429 3.977594 4.907962 4.960368 4.030942 45 H 3.453173 4.465097 5.683943 6.108618 5.413808 46 H 3.330036 3.685497 4.786085 5.491239 5.257728 47 H 4.009207 4.748959 5.679613 6.002466 5.433546 48 H 2.665092 3.207628 3.966945 4.283535 3.885937 31 32 33 34 35 31 C 0.000000 32 H 6.363712 0.000000 33 H 2.966035 4.162851 0.000000 34 H 4.428285 4.985633 4.936317 0.000000 35 H 2.822194 7.099960 4.713781 3.478327 0.000000 36 H 7.829351 8.731983 8.488215 5.171438 5.219359 37 H 9.082478 8.325747 9.186828 5.558672 6.815437 38 H 10.966866 9.046323 10.806805 6.942777 8.936763 39 H 9.374297 7.324014 9.421188 4.961545 8.060672 40 H 7.073785 6.435845 7.515855 2.703064 5.604247 41 H 3.371248 5.057590 4.094080 3.176232 4.531428 42 H 3.392062 7.729904 4.620959 6.934223 6.071508 43 H 2.137773 7.851786 3.940324 6.552803 4.572821 44 H 2.797355 5.163323 2.684245 3.641854 2.564911 45 H 4.096416 4.613598 3.793023 2.552826 3.055640 46 H 4.260107 7.310224 6.158671 2.615569 3.063796 47 H 4.433334 8.529888 6.745870 3.862377 2.517327 48 H 3.079622 7.764990 5.621538 3.717254 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324857 0.000000 38 H 4.726966 2.462526 0.000000 39 H 6.304202 4.963924 4.307898 0.000000 40 H 4.757352 4.302271 4.962781 2.477742 0.000000 41 H 8.185448 8.731983 9.991568 7.243221 5.377459 42 H 11.087160 12.184139 13.834814 11.494586 9.442859 43 H 9.714934 11.114585 13.068601 11.478530 9.188248 44 H 5.965960 7.011560 8.965267 8.253424 6.074708 45 H 4.771300 5.428296 7.243951 6.627406 4.575243 46 H 5.813993 6.860850 8.424720 6.308637 3.967726 47 H 5.432696 7.011851 8.900476 7.515341 5.116988 48 H 6.732081 8.111634 9.907422 8.018029 5.634593 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465624 5.956983 4.509839 0.000000 45 H 4.539657 7.164245 6.067671 1.773165 0.000000 46 H 3.523846 6.455153 6.092758 4.758792 4.400552 47 H 4.916981 6.925712 6.014405 4.911374 4.844927 48 H 3.563088 5.188418 4.586179 4.420198 4.745671 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327058 0.0737501 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8661007335 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8116942624 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= 0.000027 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 3.33D-15 for 105. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 3499 3328. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2545. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2255 856. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000354 -0.000002989 -0.000001868 2 9 -0.000000541 -0.000001566 -0.000000981 3 9 0.000002159 0.000002607 0.000001267 4 8 0.000000639 0.000000782 0.000000330 5 7 -0.000001945 0.000000671 0.000001039 6 7 -0.000002440 0.000001514 0.000001110 7 7 -0.000002626 0.000002363 0.000001857 8 7 0.000000269 -0.000000853 -0.000000657 9 7 0.000000081 0.000001984 0.000001205 10 6 -0.000002760 0.000002173 0.000002038 11 6 -0.000002600 0.000000823 0.000001118 12 6 -0.000001285 -0.000000181 0.000000074 13 6 -0.000000002 -0.000000134 -0.000000135 14 6 0.000000803 -0.000001215 -0.000001007 15 6 0.000002245 -0.000001171 -0.000001159 16 6 0.000000595 -0.000001782 -0.000000979 17 6 -0.000000324 -0.000002571 -0.000001514 18 6 0.000000134 -0.000001373 -0.000001015 19 6 0.000000235 0.000001356 0.000000975 20 6 0.000000006 -0.000000659 -0.000000519 21 6 -0.000000705 -0.000001090 -0.000000540 22 6 -0.000000789 -0.000000344 -0.000000095 23 6 0.000000110 0.000000679 0.000000376 24 6 0.000000785 0.000001126 0.000000500 25 6 0.000000742 0.000000465 0.000000120 26 6 0.000000583 0.000000137 0.000000014 27 6 0.000001076 0.000001233 0.000000709 28 6 0.000001440 0.000001600 0.000000725 29 6 0.000001121 0.000000863 0.000000330 30 6 0.000000391 -0.000000225 -0.000000121 31 6 0.000000254 -0.000000547 -0.000000446 32 1 -0.000002968 0.000003075 0.000002492 33 1 -0.000002284 0.000000737 0.000000801 34 1 0.000000570 0.000000476 0.000000149 35 1 0.000000364 -0.000002007 -0.000001311 36 1 -0.000000754 -0.000003134 -0.000001864 37 1 -0.000001299 -0.000001924 -0.000000949 38 1 -0.000001240 -0.000000709 -0.000000191 39 1 0.000001405 0.000001952 0.000000987 40 1 0.000001355 0.000000715 0.000000251 41 1 0.000001469 0.000001834 0.000000918 42 1 0.000001370 0.000001139 0.000000472 43 1 0.000000159 -0.000000816 -0.000000550 44 1 -0.000001804 -0.000001059 -0.000000252 45 1 -0.000001696 -0.000000626 -0.000000157 46 1 0.000002720 -0.000000425 -0.000000754 47 1 0.000002736 -0.000001930 -0.000001717 48 1 0.000002597 -0.000000971 -0.000001075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003134 RMS 0.000001348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000245 RMS 0.000000060 Search for a local minimum. Step number 65 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 65 DE= 4.55D-11 DEPred=-2.02D-11 R=-2.25D+00 Trust test=-2.25D+00 RLast= 9.35D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 ITU= 1 0 -1 0 0 Eigenvalues --- 0.00207 0.00264 0.00315 0.00423 0.00813 Eigenvalues --- 0.00866 0.00962 0.01507 0.01607 0.01655 Eigenvalues --- 0.01812 0.01902 0.02046 0.02065 0.02125 Eigenvalues --- 0.02138 0.02155 0.02170 0.02181 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02226 0.02235 Eigenvalues --- 0.02237 0.02243 0.02288 0.02299 0.02434 Eigenvalues --- 0.02490 0.02565 0.02952 0.03383 0.04681 Eigenvalues --- 0.04791 0.04898 0.05258 0.05523 0.05564 Eigenvalues --- 0.05636 0.06071 0.06135 0.06750 0.07286 Eigenvalues --- 0.07388 0.08470 0.08509 0.09373 0.12735 Eigenvalues --- 0.15292 0.15740 0.15796 0.15937 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16010 0.16020 Eigenvalues --- 0.16036 0.16100 0.16181 0.17077 0.18561 Eigenvalues --- 0.19328 0.20611 0.21380 0.22010 0.22062 Eigenvalues --- 0.22534 0.22963 0.23420 0.23698 0.23997 Eigenvalues --- 0.24378 0.24735 0.24958 0.24987 0.25066 Eigenvalues --- 0.25237 0.25421 0.25832 0.26096 0.27344 Eigenvalues --- 0.28013 0.29360 0.29739 0.30237 0.30622 Eigenvalues --- 0.31969 0.33644 0.34388 0.34458 0.34586 Eigenvalues --- 0.34605 0.34829 0.34896 0.34989 0.35302 Eigenvalues --- 0.35364 0.35390 0.35414 0.35430 0.35462 Eigenvalues --- 0.35657 0.35917 0.36019 0.36684 0.37230 Eigenvalues --- 0.41101 0.41418 0.42268 0.42313 0.42844 Eigenvalues --- 0.43081 0.43834 0.45376 0.46239 0.46538 Eigenvalues --- 0.46802 0.46991 0.47218 0.47403 0.47788 Eigenvalues --- 0.48329 0.48471 0.49510 0.51934 0.52343 Eigenvalues --- 0.53269 0.54220 0.54716 0.56190 0.59550 Eigenvalues --- 0.64260 0.67692 1.25977 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-6.84725403D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.51913 0.48087 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.27922 0.00000 0.00000 0.00000 0.00000 3.27922 R2 3.24077 0.00000 -0.00000 -0.00000 -0.00000 3.24077 R3 2.56181 0.00000 0.00000 -0.00000 0.00000 2.56181 R4 2.54429 0.00000 -0.00000 0.00000 0.00000 2.54429 R5 2.65515 -0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.84976 -0.00000 -0.00000 0.00000 -0.00000 1.84976 R7 2.54952 -0.00000 -0.00000 0.00000 -0.00000 2.54952 R8 2.54119 -0.00000 0.00000 -0.00000 -0.00000 2.54119 R9 2.72580 -0.00000 -0.00000 -0.00000 -0.00000 2.72580 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 -0.00000 0.00000 -0.00000 2.56656 R12 2.49830 0.00000 0.00000 0.00000 0.00000 2.49830 R13 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-3.14156 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13275 -0.00000 0.00000 0.00000 0.00000 -3.13275 D99 3.13760 0.00000 0.00000 0.00000 0.00000 3.13760 D100 0.00494 -0.00000 0.00000 0.00000 0.00000 0.00494 D101 -3.10352 -0.00000 -0.00000 0.00000 -0.00000 -3.10352 D102 0.03241 -0.00000 -0.00000 0.00000 -0.00000 0.03241 D103 0.00100 -0.00000 0.00000 -0.00000 0.00000 0.00100 D104 3.13693 0.00000 0.00000 -0.00000 0.00000 3.13693 D105 -0.02773 0.00000 0.00000 -0.00000 0.00000 -0.02773 D106 3.10241 0.00000 0.00000 -0.00000 0.00000 3.10241 D107 -3.13141 -0.00000 -0.00000 0.00000 -0.00000 -3.13141 D108 -0.00128 -0.00000 -0.00000 0.00000 -0.00000 -0.00128 D109 3.13922 0.00000 0.00000 -0.00000 0.00000 3.13922 D110 0.00005 0.00000 -0.00000 0.00000 -0.00000 0.00005 D111 0.00334 -0.00000 0.00000 -0.00000 0.00000 0.00334 D112 -3.13584 -0.00000 -0.00000 0.00000 0.00000 -3.13584 D113 -3.14004 -0.00000 -0.00000 0.00000 -0.00000 -3.14004 D114 0.00099 -0.00000 -0.00000 0.00000 -0.00000 0.00099 D115 -0.00087 -0.00000 -0.00000 -0.00000 -0.00000 -0.00087 D116 3.14016 0.00000 -0.00000 0.00000 -0.00000 3.14016 D117 0.00061 -0.00000 -0.00000 0.00000 -0.00000 0.00061 D118 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14042 -0.00000 -0.00000 0.00000 -0.00000 -3.14042 D120 0.00010 -0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13079 0.00000 0.00000 -0.00000 0.00000 3.13079 D122 0.00047 0.00000 0.00000 -0.00000 0.00000 0.00047 D123 -0.00976 0.00000 0.00000 -0.00000 0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000093 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.668060D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995442 7.984298 6.706314 2 9 0 -2.014303 10.796741 2.824212 3 9 0 2.463728 9.476350 0.054271 4 8 0 1.049214 8.394197 4.507366 5 7 0 1.083039 11.160034 5.095512 6 7 0 2.108694 10.875573 5.924555 7 7 0 2.700871 12.490037 4.453930 8 7 0 -0.529431 7.361501 6.476604 9 7 0 3.814988 4.264235 11.912594 10 6 0 3.051105 11.699983 5.501671 11 6 0 1.454078 12.114990 4.224472 12 6 0 -0.144467 10.404111 5.144606 13 6 0 -0.084090 9.167663 4.204841 14 6 0 -1.387654 8.322021 4.372605 15 6 0 -1.376629 7.099757 3.447387 16 6 0 -1.519682 7.874240 5.800090 17 6 0 -2.201416 7.296718 8.061959 18 6 0 -0.888168 7.035721 7.764634 19 6 0 3.016088 4.736457 11.211061 20 6 0 0.111763 6.450625 8.664182 21 6 0 -0.089863 6.417290 10.052423 22 6 0 0.857262 5.852837 10.892011 23 6 0 2.034529 5.316022 10.349380 24 6 0 2.251859 5.351049 8.964600 25 6 0 1.295154 5.914811 8.134204 26 6 0 0.062856 9.644521 2.768858 27 6 0 1.203644 9.323507 2.033384 28 6 0 1.350564 9.800489 0.738765 29 6 0 0.394172 10.599682 0.128425 30 6 0 -0.749348 10.926288 0.851619 31 6 0 -0.894018 10.448223 2.145030 32 1 0 4.024365 11.736127 5.972267 33 1 0 0.792801 12.501735 3.462255 34 1 0 0.850015 7.941967 5.352325 35 1 0 -2.242499 8.956747 4.125404 36 1 0 -2.739549 7.104410 8.979628 37 1 0 -0.985690 6.851842 10.484655 38 1 0 0.697475 5.832389 11.965093 39 1 0 3.163831 4.934669 8.549076 40 1 0 1.454572 5.937071 7.061519 41 1 0 1.972602 8.706126 2.481037 42 1 0 0.543380 10.955654 -0.885231 43 1 0 -1.529826 11.547840 0.425535 44 1 0 -0.974924 11.057094 4.874120 45 1 0 -0.276427 10.078954 6.177752 46 1 0 -0.498372 6.482905 3.651088 47 1 0 -2.273731 6.494761 3.601390 48 1 0 -1.346476 7.412751 2.400484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893177 0.000000 3 F 8.733753 5.428514 0.000000 4 O 4.621973 4.241504 4.796036 0.000000 5 N 5.414240 3.858019 5.491376 2.827882 0.000000 6 N 5.918008 5.159209 6.045172 3.047646 1.349147 7 N 7.604137 5.268406 5.338122 4.416642 2.190415 8 N 2.553793 5.229310 7.394454 2.726991 4.351590 9 N 9.344848 12.619546 13.023513 8.918716 10.074136 10 C 7.198487 5.800257 5.913013 3.990542 2.080815 11 C 6.558993 3.965876 5.037101 3.753430 1.344738 12 C 4.052466 3.005772 5.794388 2.422953 1.442429 13 C 4.016677 2.878498 4.879949 1.405044 2.474880 14 C 2.853986 2.985706 5.900307 2.441658 3.831610 15 C 3.744806 3.802980 5.648873 2.946836 5.025150 16 C 1.735287 4.200180 7.172779 2.922451 4.250533 17 C 1.714940 6.302314 9.520369 4.940262 5.874748 18 C 2.541740 6.310405 8.754518 4.026003 5.293376 19 C 8.184114 11.505264 12.134482 7.885885 9.077387 20 C 3.979966 7.583807 9.424295 4.683525 5.988098 21 C 4.700463 8.667761 10.762980 5.996108 6.959906 22 C 6.075074 9.888248 11.539809 6.874521 7.862361 23 C 6.759603 10.151820 11.112237 6.676461 7.915866 24 C 6.290313 9.249868 9.821251 5.529380 7.076744 25 C 4.973014 7.936105 8.907045 4.400204 6.065560 26 C 5.254815 2.375976 3.627872 2.357673 2.958187 27 C 6.423557 3.626432 2.351183 2.647272 3.572675 28 C 7.602497 4.082148 1.346378 4.033711 4.571781 29 C 7.848461 3.620339 2.355936 4.946551 5.045839 30 C 6.926593 2.346916 3.614131 4.796957 4.628489 31 C 5.593945 1.355652 4.073115 3.684536 3.622261 32 H 7.993293 6.874460 6.524175 4.708073 3.122816 33 H 6.729186 3.345734 4.853793 4.246160 2.133525 34 H 4.077085 4.769214 5.746980 0.978850 3.236697 35 H 2.858964 2.265116 6.244412 3.361210 4.105458 36 H 2.451049 7.214460 10.600103 6.001616 6.793130 37 H 4.426897 8.677710 11.295107 6.499821 7.202987 38 H 6.776660 10.749615 12.580374 7.893306 8.701931 39 H 7.115663 9.692833 9.658091 5.724977 7.417006 40 H 4.911205 7.321492 7.914949 3.567279 5.593082 41 H 6.561667 4.514848 2.592999 2.248545 3.694384 42 H 8.887282 4.508544 2.599758 5.991413 6.008519 43 H 7.368517 2.559790 4.514131 5.766997 5.365272 44 H 4.108711 2.313053 6.128134 3.364916 2.072395 45 H 3.472752 3.844693 6.735622 2.717705 2.046491 46 H 4.221841 4.646605 5.538216 2.604088 5.144197 47 H 3.518542 4.379307 6.626873 3.933270 5.938441 48 H 4.646065 3.475186 4.927556 3.337891 5.216114 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428675 6.389675 0.000000 9 N 9.081732 11.159604 7.616890 0.000000 10 C 1.321598 1.358164 5.709042 9.847528 0.000000 11 C 2.203397 1.322046 5.621571 11.239016 2.086615 12 C 2.430500 3.595007 3.343635 9.958967 3.466766 13 C 3.268436 4.342375 2.936232 9.932567 4.233658 14 C 4.599306 5.839093 2.466974 10.019209 5.691045 15 C 5.704438 6.833319 3.156328 10.327284 6.707234 16 C 4.710478 6.397719 1.304289 8.879952 5.968037 17 C 5.996144 8.001303 2.305012 7.760184 7.316611 18 C 5.206874 7.320623 1.376171 6.856121 6.511084 19 C 8.152255 10.289615 6.471216 1.163350 9.004946 20 C 5.574357 7.804115 2.454857 5.389467 6.796836 21 C 6.461365 8.718347 3.724411 4.831537 7.647344 22 C 7.174230 9.428691 4.867730 3.509043 8.249717 23 C 7.105856 9.309502 5.075063 2.592283 8.080140 24 C 6.307356 8.456531 4.238822 3.509303 7.275964 25 C 5.491226 7.665120 2.858262 4.832204 6.594074 26 C 3.957191 4.230314 4.394356 11.253172 4.541236 27 C 4.285934 4.257657 5.157055 11.402374 4.592359 28 C 5.350045 4.781156 6.511977 12.711332 5.402332 29 C 6.050688 5.253979 7.185975 13.809654 6.094401 30 C 5.822856 5.227425 6.663072 13.695302 6.055165 31 C 4.846000 4.735320 5.331352 12.482859 5.328971 32 H 2.100625 2.150666 6.334727 9.547800 1.081667 33 H 3.230928 2.150416 6.103819 12.181883 3.146738 34 H 3.243110 4.991765 1.871848 8.084177 4.357727 35 H 5.084458 6.085144 3.317763 10.924886 6.118962 36 H 6.860073 8.892980 3.349006 7.722100 8.169893 37 H 6.823499 9.041550 4.066005 5.637485 8.039298 38 H 7.994583 10.235011 5.828121 3.490093 9.041242 39 H 6.579952 8.606285 4.881069 3.490952 7.420840 40 H 5.109733 7.161993 2.511452 5.648263 6.180065 41 H 4.072203 4.329049 4.902321 10.586740 4.387548 42 H 6.987833 5.959509 8.262293 14.807527 6.901828 43 H 6.627970 5.917305 7.425744 14.614051 6.839242 44 H 3.262677 3.967538 4.052632 10.891571 4.125049 45 H 2.527353 4.201094 2.745519 9.134498 3.762617 46 H 5.591151 6.853127 2.959128 9.580191 6.575815 47 H 6.617722 7.836889 3.472848 10.541530 7.685003 48 H 6.028963 6.810028 4.157516 11.270940 6.880147 11 12 13 14 15 11 C 0.000000 12 C 2.515770 0.000000 13 C 3.324617 1.554222 0.000000 14 C 4.741729 2.544915 1.562860 0.000000 15 C 5.811137 3.913761 2.553552 1.532997 0.000000 16 C 5.413851 2.953155 2.505731 1.501884 2.481028 17 C 7.162729 4.732639 4.781303 3.914689 4.691837 18 C 6.619504 4.331707 4.226564 3.661955 4.345263 19 C 10.280810 8.883315 8.850639 8.888965 9.227989 20 C 7.321057 5.299351 5.225551 4.916097 5.463665 21 C 8.295333 6.323321 6.462105 6.129649 6.763729 22 C 9.166615 7.399339 7.522796 7.323877 7.871944 23 C 9.169372 7.597785 7.555067 7.514600 7.902861 24 C 8.297962 6.772605 6.532880 6.569563 6.831072 25 C 7.331677 5.582475 5.284246 5.209774 5.523475 26 C 3.187087 2.502825 1.520208 2.534756 3.001390 27 C 3.557521 3.558765 2.529382 3.631770 3.688126 28 C 4.185425 4.691579 3.804259 4.784192 4.697676 29 C 4.494125 5.048807 4.347020 5.135728 5.138163 30 C 4.200504 4.366725 3.844402 4.425718 4.666243 31 C 3.551865 3.092123 2.557076 3.118734 3.625089 32 H 3.131246 4.454038 5.157539 6.595831 7.552594 33 H 1.080664 2.847597 3.526529 4.801367 5.821341 34 H 4.364752 2.663511 1.921355 2.472136 3.048942 35 H 4.863023 2.745063 2.170144 1.093044 2.158205 36 H 8.081084 5.685936 5.840125 4.953267 5.697654 37 H 8.534816 6.468570 6.753664 6.299219 7.052477 38 H 9.998037 8.254002 8.482713 8.257840 8.857734 39 H 8.554675 7.242241 6.880379 7.045075 7.164538 40 H 6.798200 5.117219 4.578735 4.582193 4.735978 41 H 3.863778 3.802596 2.722958 3.875163 3.838177 42 H 5.318129 6.093954 5.431341 6.189487 6.109497 43 H 4.863873 5.049452 4.694523 5.099557 5.379638 44 H 2.727863 1.090508 2.193506 2.811136 4.225807 45 H 3.309893 1.091115 2.181702 2.753215 4.188192 46 H 5.988422 4.210902 2.772399 2.166508 1.092399 47 H 6.772869 4.711506 3.507575 2.172276 1.092945 48 H 5.768975 4.233587 2.815854 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726415 6.610153 5.692775 0.000000 20 C 3.590448 2.535615 1.466761 4.226117 0.000000 21 C 4.716929 3.032160 2.500745 3.716796 1.403202 22 C 5.971900 4.410159 3.771767 2.451249 2.424116 23 C 6.314502 5.205639 4.263852 1.428932 2.797185 24 C 5.532192 4.942879 3.760028 2.451194 2.424733 25 C 4.148585 3.760437 2.481918 3.717147 1.402993 26 C 3.850544 6.217396 5.715598 10.202032 6.705088 27 C 4.868774 7.214293 6.515893 10.419008 7.308429 28 C 6.129092 8.515550 7.875195 11.751058 8.693012 29 C 6.577132 8.977060 8.523961 12.809242 9.494925 30 C 5.864791 8.201907 7.933823 12.641620 9.044845 31 C 4.514013 6.830177 6.574584 11.406407 7.713088 32 H 6.758719 7.926885 7.031314 8.800963 7.105730 33 H 5.676863 7.564048 7.156356 11.193147 8.008733 34 H 2.412581 4.131548 3.108343 7.020823 3.706416 35 H 2.121051 4.272452 4.332268 9.781110 5.694181 36 H 3.491442 1.081058 2.215522 6.611645 2.942264 37 H 4.824478 2.746882 2.727973 4.584403 2.163214 38 H 6.862376 5.077626 4.648240 2.673125 3.409001 39 H 6.175216 5.882383 4.631249 2.673440 3.409764 40 H 3.766964 4.026880 2.681387 4.593311 2.152999 41 H 4.889193 7.110243 6.236238 9.646785 6.839686 42 H 7.644924 10.048578 9.603925 13.824362 10.567539 43 H 6.510091 8.765731 8.639058 13.542077 9.826074 44 H 3.359277 5.080062 4.953184 9.799768 6.063416 45 H 2.559117 3.872551 3.486214 8.044695 4.415631 46 H 2.756283 4.797753 4.168790 8.517905 5.050190 47 H 2.702930 4.532663 4.420975 9.432969 5.596820 48 H 3.435155 5.726838 5.396879 10.189248 6.502773 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967977 8.999642 8.949173 7.849386 6.649529 27 C 8.626949 9.520546 9.268553 8.057353 6.989105 28 C 10.013246 10.904848 10.627425 9.395436 8.354285 29 C 10.780187 11.772926 11.622210 10.444001 9.319458 30 C 10.267462 11.363563 11.376841 10.291307 9.073639 31 C 8.911899 10.034652 10.110748 9.076578 7.823970 32 H 7.865403 8.297440 8.020991 7.270836 6.783088 33 H 9.012763 9.970621 10.030396 9.139857 8.091171 34 H 5.029805 5.920527 5.767947 4.661176 3.470787 35 H 6.797958 8.064102 8.383658 7.524502 6.151328 36 H 2.940043 4.261536 5.278860 5.290430 4.290538 37 H 1.085433 2.135515 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144949 1.084694 41 H 8.174254 8.951521 8.567816 7.305555 6.341031 42 H 11.858753 12.839030 12.658810 11.460789 10.359801 43 H 11.003318 12.152299 12.248383 11.207899 9.956662 44 H 7.008989 8.164325 8.484997 7.726779 6.498037 45 H 5.334385 6.431917 6.740068 6.042503 4.861858 46 H 6.414692 7.393625 7.255641 6.089194 4.861872 47 H 6.811102 7.960423 8.092336 7.110068 5.798248 48 H 7.818068 8.910433 8.888892 7.764422 6.488264 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507286 5.412209 6.187524 6.972826 7.047355 33 H 3.029404 3.508789 3.876239 3.858903 3.416969 34 H 3.192587 3.612350 4.998959 5.878807 5.632094 35 H 2.761867 4.048082 5.009124 5.062323 4.101982 36 H 7.271815 8.289962 9.586954 10.019028 9.199575 37 H 8.272365 9.073383 10.446768 11.099632 10.461947 38 H 9.975261 10.539590 11.924881 12.764239 12.310581 39 H 8.075250 8.096818 9.378971 10.520017 10.510153 40 H 5.840291 6.067376 7.410400 8.422125 8.265132 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383488 2.165420 1.084906 44 H 2.739430 3.977595 4.907964 4.960370 4.030944 45 H 3.453173 4.465098 5.683945 6.108619 5.413809 46 H 3.330033 3.685491 4.786078 5.491233 5.257724 47 H 4.009206 4.748956 5.679610 6.002464 5.433545 48 H 2.665091 3.207626 3.966941 4.283531 3.885934 31 32 33 34 35 31 C 0.000000 32 H 6.363720 0.000000 33 H 2.966033 4.162851 0.000000 34 H 4.428285 4.985626 4.936307 0.000000 35 H 2.822195 7.099960 4.713783 3.478326 0.000000 36 H 7.829355 8.731984 8.488229 5.171440 5.219358 37 H 9.082494 8.325775 9.186862 5.558686 6.815442 38 H 10.966878 9.046341 10.806828 6.942787 8.936766 39 H 9.374285 7.323953 9.421148 4.961532 8.060669 40 H 7.073771 6.435787 7.515814 2.703043 5.604243 41 H 3.371248 5.057601 4.094065 3.176230 4.531427 42 H 3.392062 7.729921 4.620954 6.934222 6.071509 43 H 2.137773 7.851798 3.940327 6.552803 4.572822 44 H 2.797356 5.163323 2.684251 3.641853 2.564913 45 H 4.096417 4.613595 3.793026 2.552825 3.055637 46 H 4.260104 7.310223 6.158660 2.615572 3.063796 47 H 4.433334 8.529888 6.745866 3.862379 2.517328 48 H 3.079621 7.764994 5.621532 3.717258 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324847 0.000000 38 H 4.726962 2.462525 0.000000 39 H 6.304208 4.963924 4.307898 0.000000 40 H 4.757359 4.302272 4.962781 2.477741 0.000000 41 H 8.185447 8.731997 9.991579 7.243205 5.377438 42 H 11.087161 12.184155 13.834827 11.494572 9.442843 43 H 9.714938 11.114602 13.068614 11.478518 9.188234 44 H 5.965971 7.011588 8.965286 8.253404 6.074685 45 H 4.771309 5.428325 7.243971 6.627384 4.575215 46 H 5.813990 6.860847 8.424720 6.308649 3.967741 47 H 5.432688 7.011839 8.900468 7.515355 5.117006 48 H 6.732076 8.111633 9.907423 8.018038 5.634602 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465625 5.956985 4.509840 0.000000 45 H 4.539658 7.164246 6.067672 1.773165 0.000000 46 H 3.523840 6.455147 6.092754 4.758793 4.400552 47 H 4.916978 6.925709 6.014404 4.911377 4.844926 48 H 3.563087 5.188414 4.586175 4.420199 4.745671 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327057 0.0737501 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8659889220 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8115824620 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= -0.000012 -0.000004 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2187. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2187. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2397 2225. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000176 -0.000003031 -0.000001879 2 9 -0.000000510 -0.000001592 -0.000000935 3 9 0.000002105 0.000002636 0.000001300 4 8 0.000000628 0.000000756 0.000000313 5 7 -0.000002081 0.000000723 0.000000746 6 7 -0.000002171 0.000001387 0.000001378 7 7 -0.000002894 0.000002116 0.000001914 8 7 0.000000461 -0.000000908 -0.000000630 9 7 0.000000116 0.000001979 0.000001224 10 6 -0.000002706 0.000002338 0.000001910 11 6 -0.000002315 0.000001203 0.000001135 12 6 -0.000001467 -0.000000404 0.000000030 13 6 0.000000168 -0.000000173 -0.000000114 14 6 0.000000750 -0.000001324 -0.000000949 15 6 0.000002302 -0.000001128 -0.000001126 16 6 0.000000307 -0.000001593 -0.000001152 17 6 -0.000000374 -0.000002536 -0.000001571 18 6 0.000000001 -0.000001399 -0.000000822 19 6 0.000000165 0.000001369 0.000000920 20 6 0.000000027 -0.000000681 -0.000000411 21 6 -0.000000692 -0.000001045 -0.000000594 22 6 -0.000000683 -0.000000372 -0.000000121 23 6 0.000000030 0.000000723 0.000000422 24 6 0.000000805 0.000001091 0.000000514 25 6 0.000000744 0.000000411 0.000000133 26 6 0.000000518 0.000000176 0.000000041 27 6 0.000001205 0.000001258 0.000000562 28 6 0.000001458 0.000001575 0.000000766 29 6 0.000001133 0.000000858 0.000000347 30 6 0.000000470 -0.000000219 -0.000000246 31 6 0.000000113 -0.000000520 -0.000000358 32 1 -0.000003018 0.000003049 0.000002478 33 1 -0.000002295 0.000000679 0.000000869 34 1 0.000000547 0.000000447 0.000000212 35 1 0.000000349 -0.000001980 -0.000001328 36 1 -0.000000680 -0.000003145 -0.000001885 37 1 -0.000001285 -0.000001875 -0.000000966 38 1 -0.000001219 -0.000000674 -0.000000207 39 1 0.000001379 0.000001915 0.000000989 40 1 0.000001328 0.000000698 0.000000202 41 1 0.000001453 0.000001843 0.000000917 42 1 0.000001363 0.000001142 0.000000488 43 1 0.000000150 -0.000000817 -0.000000548 44 1 -0.000001834 -0.000001012 -0.000000339 45 1 -0.000001710 -0.000000619 -0.000000069 46 1 0.000002713 -0.000000433 -0.000000759 47 1 0.000002725 -0.000001933 -0.000001720 48 1 0.000002598 -0.000000959 -0.000001082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003145 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 0.000000085 RMS 0.000000020 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= -3.37D-11 DEPred=-1.67D-11 R= 2.02D+00 Trust test= 2.02D+00 RLast= 4.69D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 ITU= -1 1 0 -1 0 0 Eigenvalues --- 0.00234 0.00303 0.00327 0.00461 0.00679 Eigenvalues --- 0.00875 0.00968 0.01521 0.01609 0.01656 Eigenvalues --- 0.01811 0.01902 0.02046 0.02065 0.02125 Eigenvalues --- 0.02138 0.02156 0.02171 0.02180 0.02192 Eigenvalues --- 0.02197 0.02205 0.02216 0.02226 0.02235 Eigenvalues --- 0.02239 0.02242 0.02288 0.02301 0.02433 Eigenvalues --- 0.02493 0.02603 0.02941 0.03384 0.04684 Eigenvalues --- 0.04799 0.04904 0.05253 0.05499 0.05550 Eigenvalues --- 0.05636 0.06063 0.06160 0.06710 0.07268 Eigenvalues --- 0.07313 0.08454 0.08505 0.09357 0.12700 Eigenvalues --- 0.14985 0.15712 0.15783 0.15917 0.15988 Eigenvalues --- 0.15998 0.16002 0.16004 0.16009 0.16019 Eigenvalues --- 0.16032 0.16104 0.16149 0.16976 0.18533 Eigenvalues --- 0.19278 0.20661 0.21364 0.22014 0.22157 Eigenvalues --- 0.22582 0.22963 0.23391 0.23696 0.23979 Eigenvalues --- 0.24394 0.24745 0.24962 0.24992 0.25067 Eigenvalues --- 0.25257 0.25454 0.25836 0.26085 0.27221 Eigenvalues --- 0.27929 0.29313 0.29732 0.30245 0.30605 Eigenvalues --- 0.31911 0.33672 0.34389 0.34457 0.34587 Eigenvalues --- 0.34607 0.34831 0.34889 0.34979 0.35299 Eigenvalues --- 0.35364 0.35390 0.35416 0.35430 0.35459 Eigenvalues --- 0.35656 0.35919 0.36014 0.36699 0.37216 Eigenvalues --- 0.40981 0.41431 0.42172 0.42307 0.42901 Eigenvalues --- 0.43024 0.43768 0.45375 0.46263 0.46535 Eigenvalues --- 0.46817 0.46976 0.47192 0.47332 0.47785 Eigenvalues --- 0.48242 0.48375 0.49529 0.51813 0.52304 Eigenvalues --- 0.53069 0.54213 0.54876 0.56207 0.59458 Eigenvalues --- 0.63885 0.67569 1.25937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-8.38172024D-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= 2.33831907D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001282 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 -0.00000 0.00000 -0.00000 -0.00000 3.27922 R2 3.24077 -0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R4 2.54429 -0.00000 0.00000 -0.00000 -0.00000 2.54429 R5 2.65515 -0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.84976 0.00000 0.00000 0.00000 0.00000 1.84976 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54119 0.00000 0.00000 0.00000 0.00000 2.54119 R9 2.72580 0.00000 0.00000 0.00000 0.00000 2.72580 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49830 -0.00000 0.00000 -0.00000 -0.00000 2.49830 R13 2.46475 0.00000 0.00000 0.00000 0.00000 2.46475 R14 2.60059 0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06555 0.00000 0.00000 -0.00000 -0.00000 2.06555 R26 2.06433 0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70029 0.00000 0.00000 0.00000 0.00000 2.70029 R33 2.65167 -0.00000 0.00000 -0.00000 -0.00000 2.65167 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 -0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65140 0.00000 0.00000 -0.00000 -0.00000 2.65140 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64971 0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 -0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 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 1.56443 0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85047 -0.00000 0.00000 0.00000 0.00000 1.85047 A3 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11243 0.00000 0.00000 0.00000 0.00000 2.11243 A5 2.25108 -0.00000 0.00000 -0.00000 -0.00000 2.25108 A6 1.78642 -0.00000 0.00000 -0.00000 -0.00000 1.78642 A7 1.78448 0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96125 0.00000 0.00000 -0.00000 -0.00000 1.96125 A9 2.01067 0.00000 0.00000 0.00000 0.00000 2.01067 A10 2.12146 -0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15103 -0.00000 0.00000 -0.00000 -0.00000 2.15103 A12 1.92756 0.00000 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 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90267 -0.00000 0.00000 -0.00000 -0.00000 1.90267 A17 1.86640 -0.00000 0.00000 0.00000 0.00000 1.86640 A18 1.93475 -0.00000 0.00000 -0.00000 -0.00000 1.93475 A19 1.91788 -0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89779 0.00000 0.00000 0.00000 0.00000 1.89779 A21 1.91674 0.00000 0.00000 0.00000 0.00000 1.91674 A22 1.93029 0.00000 0.00000 -0.00000 -0.00000 1.93029 A23 1.87349 -0.00000 0.00000 -0.00000 -0.00000 1.87349 A24 1.91044 -0.00000 0.00000 -0.00000 -0.00000 1.91044 A25 1.90219 0.00000 0.00000 -0.00000 -0.00000 1.90219 A26 1.93023 0.00000 0.00000 0.00000 0.00000 1.93024 A27 1.93973 0.00000 0.00000 -0.00000 -0.00000 1.93973 A28 1.91418 -0.00000 0.00000 -0.00000 -0.00000 1.91418 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91405 0.00000 0.00000 0.00000 0.00000 1.91406 A31 1.90935 -0.00000 0.00000 0.00000 0.00000 1.90935 A32 1.89582 -0.00000 0.00000 0.00000 0.00000 1.89582 A33 1.92139 -0.00000 0.00000 0.00000 0.00000 1.92139 A34 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A35 1.92829 -0.00000 0.00000 -0.00000 -0.00000 1.92829 A36 1.89764 -0.00000 0.00000 -0.00000 -0.00000 1.89764 A37 1.89452 0.00000 0.00000 -0.00000 -0.00000 1.89452 A38 1.89240 -0.00000 0.00000 -0.00000 -0.00000 1.89240 A39 1.98203 -0.00000 0.00000 -0.00000 -0.00000 1.98203 A40 2.15581 0.00000 0.00000 0.00000 0.00000 2.15582 A41 2.14534 0.00000 0.00000 -0.00000 -0.00000 2.14534 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10815 0.00000 0.00000 0.00000 0.00000 2.10815 A44 2.24822 -0.00000 0.00000 -0.00000 -0.00000 2.24822 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08372 -0.00000 0.00000 -0.00000 -0.00000 2.08372 A47 2.20894 0.00000 0.00000 -0.00000 -0.00000 2.20894 A48 2.11562 -0.00000 0.00000 -0.00000 -0.00000 2.11562 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07813 0.00000 0.00000 0.00000 0.00000 2.07813 A51 2.10696 0.00000 0.00000 -0.00000 -0.00000 2.10696 A52 2.09791 0.00000 0.00000 -0.00000 -0.00000 2.09791 A53 2.07814 -0.00000 0.00000 0.00000 0.00000 2.07814 A54 2.08860 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A55 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A56 2.09302 -0.00000 0.00000 0.00000 0.00000 2.09302 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09348 -0.00000 0.00000 -0.00000 -0.00000 2.09348 A59 2.09722 -0.00000 0.00000 0.00000 0.00000 2.09722 A60 2.08824 -0.00000 0.00000 -0.00000 -0.00000 2.08824 A61 2.09302 -0.00000 0.00000 -0.00000 -0.00000 2.09302 A62 2.10192 0.00000 0.00000 0.00000 0.00000 2.10192 A63 2.10717 0.00000 0.00000 -0.00000 -0.00000 2.10717 A64 2.08254 0.00000 0.00000 -0.00000 -0.00000 2.08254 A65 2.09345 -0.00000 0.00000 0.00000 0.00000 2.09345 A66 2.10013 -0.00000 0.00000 -0.00000 -0.00000 2.10013 A67 2.13671 0.00000 0.00000 0.00000 0.00000 2.13671 A68 2.04572 0.00000 0.00000 -0.00000 -0.00000 2.04572 A69 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08747 -0.00000 0.00000 -0.00000 -0.00000 2.08747 A71 2.10189 0.00000 0.00000 0.00000 0.00000 2.10189 A72 2.07048 -0.00000 0.00000 0.00000 0.00000 2.07048 A73 2.07697 -0.00000 0.00000 -0.00000 -0.00000 2.07697 A74 2.13573 0.00000 0.00000 0.00000 0.00000 2.13573 A75 2.06327 0.00000 0.00000 -0.00000 -0.00000 2.06327 A76 2.10042 -0.00000 0.00000 0.00000 0.00000 2.10042 A77 2.11950 -0.00000 0.00000 0.00000 0.00000 2.11950 A78 2.08233 0.00000 0.00000 0.00000 0.00000 2.08233 A79 2.11929 0.00000 0.00000 0.00000 0.00000 2.11929 A80 2.08156 -0.00000 0.00000 -0.00000 -0.00000 2.08156 A81 2.08326 0.00000 0.00000 0.00000 0.00000 2.08326 A82 2.05437 -0.00000 0.00000 -0.00000 -0.00000 2.05437 A83 2.14550 -0.00000 0.00000 -0.00000 -0.00000 2.14550 A84 3.14155 -0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14206 0.00000 0.00000 -0.00000 -0.00000 3.14206 D1 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D2 3.14059 0.00000 0.00000 0.00000 0.00000 3.14060 D3 0.00746 -0.00000 0.00000 -0.00000 -0.00000 0.00746 D4 -3.10984 -0.00000 0.00000 0.00000 0.00000 -3.10984 D5 1.28385 -0.00000 0.00000 0.00000 0.00000 1.28385 D6 -0.82652 0.00000 0.00000 0.00000 0.00000 -0.82652 D7 -2.93370 -0.00000 0.00000 0.00000 0.00000 -2.93370 D8 0.00848 0.00000 0.00000 -0.00000 -0.00000 0.00848 D9 3.06138 0.00000 0.00000 0.00000 0.00000 3.06138 D10 -0.01004 -0.00000 0.00000 0.00000 0.00000 -0.01004 D11 3.13976 0.00000 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0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000077 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-3.266072D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995440 7.984303 6.706315 2 9 0 -2.014303 10.796735 2.824210 3 9 0 2.463737 9.476359 0.054278 4 8 0 1.049215 8.394196 4.507368 5 7 0 1.083034 11.160037 5.095511 6 7 0 2.108695 10.875576 5.924546 7 7 0 2.700856 12.490052 4.453927 8 7 0 -0.529431 7.361496 6.476603 9 7 0 3.814984 4.264224 11.912592 10 6 0 3.051099 11.699994 5.501661 11 6 0 1.454063 12.115000 4.224474 12 6 0 -0.144469 10.404109 5.144607 13 6 0 -0.084089 9.167661 4.204842 14 6 0 -1.387652 8.322018 4.372604 15 6 0 -1.376624 7.099753 3.447387 16 6 0 -1.519682 7.874238 5.800090 17 6 0 -2.201414 7.296723 8.061961 18 6 0 -0.888167 7.035722 7.764634 19 6 0 3.016085 4.736449 11.211059 20 6 0 0.111762 6.450624 8.664183 21 6 0 -0.089854 6.417307 10.052425 22 6 0 0.857271 5.852851 10.892012 23 6 0 2.034527 5.316016 10.349379 24 6 0 2.251847 5.351024 8.964597 25 6 0 1.295144 5.914789 8.134201 26 6 0 0.062858 9.644520 2.768860 27 6 0 1.203649 9.323510 2.033388 28 6 0 1.350570 9.800494 0.738770 29 6 0 0.394178 10.599685 0.128428 30 6 0 -0.749345 10.926287 0.851620 31 6 0 -0.894016 10.448220 2.145030 32 1 0 4.024362 11.736140 5.972253 33 1 0 0.792780 12.501746 3.462262 34 1 0 0.850016 7.941965 5.352326 35 1 0 -2.242498 8.956742 4.125402 36 1 0 -2.739545 7.104418 8.979631 37 1 0 -0.985672 6.851876 10.484657 38 1 0 0.697491 5.832419 11.965096 39 1 0 3.163811 4.934628 8.549071 40 1 0 1.454553 5.937036 7.061515 41 1 0 1.972608 8.706131 2.481042 42 1 0 0.543387 10.955658 -0.885227 43 1 0 -1.529823 11.547838 0.425534 44 1 0 -0.974928 11.057089 4.874121 45 1 0 -0.276426 10.078952 6.177754 46 1 0 -0.498367 6.482902 3.651090 47 1 0 -2.273726 6.494757 3.601388 48 1 0 -1.346468 7.412747 2.400484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893173 0.000000 3 F 8.733753 5.428514 0.000000 4 O 4.621971 4.241504 4.796036 0.000000 5 N 5.414234 3.858017 5.491370 2.827885 0.000000 6 N 5.918008 5.159206 6.045156 3.047644 1.349147 7 N 7.604131 5.268399 5.338117 4.416651 2.190415 8 N 2.553793 5.229310 7.394455 2.726991 4.351594 9 N 9.344848 12.619547 13.023511 8.918716 10.074145 10 C 7.198485 5.800252 5.912997 3.990546 2.080815 11 C 6.558984 3.965870 5.037103 3.753440 1.344738 12 C 4.052459 3.005774 5.794386 2.422954 1.442429 13 C 4.016674 2.878498 4.879948 1.405044 2.474880 14 C 2.853987 2.985706 5.900309 2.441658 3.831611 15 C 3.744810 3.802980 5.648878 2.946835 5.025150 16 C 1.735287 4.200179 7.172780 2.922451 4.250534 17 C 1.714940 6.302311 9.520369 4.940260 5.874744 18 C 2.541740 6.310404 8.754518 4.026002 5.293377 19 C 8.184113 11.505264 12.134480 7.885884 9.077396 20 C 3.979965 7.583806 9.424294 4.683525 5.988102 21 C 4.700463 8.667755 10.762972 5.996101 6.959896 22 C 6.075074 9.888243 11.539802 6.874515 7.862355 23 C 6.759603 10.151821 11.112235 6.676460 7.915873 24 C 6.290311 9.249873 9.821256 5.529386 7.076764 25 C 4.973013 7.936110 8.907051 4.400212 6.065580 26 C 5.254813 2.375976 3.627872 2.357673 2.958184 27 C 6.423556 3.626433 2.351183 2.647272 3.572671 28 C 7.602497 4.082148 1.346378 4.033710 4.571775 29 C 7.848461 3.620339 2.355936 4.946551 5.045833 30 C 6.926591 2.346916 3.614131 4.796957 4.628483 31 C 5.593943 1.355652 4.073115 3.684536 3.622257 32 H 7.993294 6.874455 6.524154 4.708075 3.122816 33 H 6.729174 3.345727 4.853806 4.246171 2.133525 34 H 4.077084 4.769214 5.746980 0.978850 3.236702 35 H 2.858964 2.265115 6.244414 3.361210 4.105457 36 H 2.451050 7.214457 10.600103 6.001614 6.793125 37 H 4.426898 8.677698 11.295095 6.499809 7.202965 38 H 6.776660 10.749608 12.580363 7.893297 8.701918 39 H 7.115661 9.692842 9.658102 5.724988 7.417037 40 H 4.911203 7.321502 7.914963 3.567297 5.593116 41 H 6.561667 4.514848 2.592999 2.248545 3.694381 42 H 8.887281 4.508544 2.599758 5.991413 6.008512 43 H 7.368515 2.559790 4.514131 5.766997 5.365267 44 H 4.108700 2.313054 6.128134 3.364916 2.072395 45 H 3.472746 3.844696 6.735620 2.717704 2.046492 46 H 4.221845 4.646606 5.538222 2.604087 5.144198 47 H 3.518550 4.379306 6.626877 3.933269 5.938441 48 H 4.646069 3.475186 4.927560 3.337889 5.216113 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428683 6.389683 0.000000 9 N 9.081746 11.159624 7.616890 0.000000 10 C 1.321598 1.358164 5.709051 9.847549 0.000000 11 C 2.203397 1.322046 5.621577 11.239030 2.086615 12 C 2.430501 3.595007 3.343635 9.958970 3.466766 13 C 3.268433 4.342378 2.936232 9.932567 4.233658 14 C 4.599307 5.839094 2.466973 10.019208 5.691046 15 C 5.704437 6.833322 3.156326 10.327280 6.707234 16 C 4.710482 6.397721 1.304290 8.879952 5.968041 17 C 5.996146 8.001301 2.305012 7.760184 7.316612 18 C 5.206879 7.320628 1.376171 6.856120 6.511091 19 C 8.152268 10.289634 6.471215 1.163350 9.004966 20 C 5.574366 7.804124 2.454857 5.389467 6.796847 21 C 6.461360 8.718341 3.724409 4.831537 7.647340 22 C 7.174228 9.428689 4.867729 3.509044 8.249718 23 C 7.105868 9.309519 5.075062 2.592283 8.080158 24 C 6.307383 8.456564 4.238823 3.509303 7.275998 25 C 5.491253 7.665151 2.858263 4.832204 6.594107 26 C 3.957183 4.230312 4.394356 11.253172 4.541229 27 C 4.285922 4.257655 5.157056 11.402373 4.592349 28 C 5.350031 4.781150 6.511977 12.711330 5.402318 29 C 6.050675 5.253969 7.185976 13.809653 6.094387 30 C 5.822846 5.227415 6.663072 13.695301 6.055153 31 C 4.845993 4.735313 5.331352 12.482859 5.328963 32 H 2.100625 2.150666 6.334738 9.547827 1.081667 33 H 3.230928 2.150416 6.103823 12.181895 3.146738 34 H 3.243113 4.991776 1.871848 8.084176 4.357735 35 H 5.084458 6.085142 3.317764 10.924886 6.118961 36 H 6.860074 8.892976 3.349006 7.722099 8.169893 37 H 6.823481 9.041528 4.066001 5.637485 8.039280 38 H 7.994573 10.235000 5.828119 3.490093 9.041233 39 H 6.579990 8.606333 4.881070 3.490951 7.420888 40 H 5.109773 7.162039 2.511454 5.648263 6.180112 41 H 4.072190 4.329051 4.902321 10.586738 4.387539 42 H 6.987819 5.959497 8.262293 14.807526 6.901812 43 H 6.627961 5.917293 7.425744 14.614051 6.839230 44 H 3.262678 3.967535 4.052631 10.891572 4.125049 45 H 2.527356 4.201094 2.745521 9.134499 3.762619 46 H 5.591150 6.853133 2.959124 9.580185 6.575817 47 H 6.617722 7.836891 3.472847 10.541526 7.685004 48 H 6.028959 6.810029 4.157514 11.270935 6.880144 11 12 13 14 15 11 C 0.000000 12 C 2.515770 0.000000 13 C 3.324621 1.554222 0.000000 14 C 4.741730 2.544915 1.562861 0.000000 15 C 5.811140 3.913760 2.553552 1.532996 0.000000 16 C 5.413852 2.953153 2.505731 1.501884 2.481028 17 C 7.162723 4.732633 4.781301 3.914689 4.691840 18 C 6.619505 4.331704 4.226563 3.661955 4.345263 19 C 10.280822 8.883317 8.850639 8.888964 9.227984 20 C 7.321062 5.299350 5.225550 4.916097 5.463663 21 C 8.295324 6.323310 6.462098 6.129647 6.763729 22 C 9.166610 7.399331 7.522790 7.323875 7.871943 23 C 9.169383 7.597786 7.555067 7.514598 7.902857 24 C 8.297988 6.772616 6.532885 6.569563 6.831066 25 C 7.331701 5.582486 5.284253 5.209775 5.523469 26 C 3.187088 2.502825 1.520208 2.534756 3.001391 27 C 3.557524 3.558764 2.529382 3.631771 3.688129 28 C 4.185425 4.691577 3.804258 4.784194 4.697680 29 C 4.494121 5.048806 4.347020 5.135730 5.138166 30 C 4.200498 4.366724 3.844402 4.425718 4.666245 31 C 3.551861 3.092123 2.557076 3.118734 3.625090 32 H 3.131246 4.454038 5.157538 6.595832 7.552593 33 H 1.080664 2.847596 3.526535 4.801368 5.821345 34 H 4.364762 2.663513 1.921355 2.472136 3.048940 35 H 4.863021 2.745063 2.170144 1.093044 2.158205 36 H 8.081077 5.685929 5.840123 4.953268 5.697657 37 H 8.534793 6.468549 6.753651 6.299214 7.052479 38 H 9.998023 8.253988 8.482704 8.257837 8.857734 39 H 8.554713 7.242259 6.880389 7.045076 7.164530 40 H 6.798238 5.117240 4.578749 4.582195 4.735968 41 H 3.863785 3.802594 2.722958 3.875165 3.838180 42 H 5.318125 6.093952 5.431341 6.189488 6.109500 43 H 4.863866 5.049452 4.694523 5.099557 5.379639 44 H 2.727859 1.090508 2.193505 2.811134 4.225805 45 H 3.309892 1.091115 2.181703 2.753218 4.188193 46 H 5.988429 4.210902 2.772399 2.166508 1.092399 47 H 6.772871 4.711506 3.507575 2.172276 1.092945 48 H 5.768977 4.233586 2.815853 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726415 6.610153 5.692775 0.000000 20 C 3.590448 2.535614 1.466761 4.226117 0.000000 21 C 4.716928 3.032162 2.500745 3.716797 1.403202 22 C 5.971899 4.410160 3.771767 2.451250 2.424116 23 C 6.314501 5.205639 4.263852 1.428933 2.797185 24 C 5.532192 4.942877 3.760028 2.451194 2.424733 25 C 4.148585 3.760436 2.481918 3.717147 1.402993 26 C 3.850544 6.217394 5.715597 10.202032 6.705088 27 C 4.868775 7.214292 6.515893 10.419007 7.308429 28 C 6.129092 8.515550 7.875194 11.751057 8.693011 29 C 6.577133 8.977059 8.523960 12.809241 9.494924 30 C 5.864791 8.201905 7.933822 12.641619 9.044844 31 C 4.514012 6.830175 6.574583 11.406407 7.713088 32 H 6.758724 7.926890 7.031323 8.800988 7.105744 33 H 5.676861 7.564039 7.156355 11.193158 8.008736 34 H 2.412581 4.131547 3.108342 7.020822 3.706415 35 H 2.121051 4.272452 4.332268 9.781110 5.694181 36 H 3.491443 1.081058 2.215521 6.611643 2.942263 37 H 4.824476 2.746885 2.727972 4.584403 2.163214 38 H 6.862375 5.077628 4.648240 2.673125 3.409001 39 H 6.175217 5.882381 4.631248 2.673439 3.409764 40 H 3.766964 4.026877 2.681386 4.593311 2.152999 41 H 4.889194 7.110242 6.236237 9.646783 6.839685 42 H 7.644925 10.048578 9.603924 13.824361 10.567538 43 H 6.510091 8.765729 8.639057 13.542077 9.826073 44 H 3.359273 5.080052 4.953179 9.799768 6.063413 45 H 2.559117 3.872545 3.486211 8.044696 4.415630 46 H 2.756283 4.797755 4.168789 8.517899 5.050188 47 H 2.702932 4.532669 4.420977 9.432965 5.596820 48 H 3.435155 5.726841 5.396878 10.189243 6.502771 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411227 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967970 8.999636 8.949173 7.849391 6.649535 27 C 8.626941 9.520539 9.268552 8.057358 6.989111 28 C 10.013239 10.904841 10.627424 9.395441 8.354291 29 C 10.780180 11.772919 11.622209 10.444006 9.319463 30 C 10.267455 11.363557 11.376840 10.291312 9.073645 31 C 8.911893 10.034646 10.110748 9.076583 7.823976 32 H 7.865402 8.297444 8.021014 7.270876 6.783125 33 H 9.012751 9.970614 10.030405 9.139879 8.091192 34 H 5.029798 5.920521 5.767947 4.661181 3.470794 35 H 6.797956 8.064100 8.383657 7.524503 6.151330 36 H 2.940046 4.261538 5.278859 5.290427 4.290534 37 H 1.085433 2.135516 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144950 1.084695 41 H 8.174247 8.951514 8.567814 7.305560 6.341038 42 H 11.858746 12.839024 12.658808 11.460794 10.359807 43 H 11.003312 12.152294 12.248382 11.207904 9.956667 44 H 7.008977 8.164315 8.484997 7.726788 6.498045 45 H 5.334372 6.431907 6.740068 6.042513 4.861869 46 H 6.414692 7.393623 7.255635 6.089186 4.861864 47 H 6.811107 7.960426 8.092333 7.110060 5.798240 48 H 7.818067 8.910431 8.888888 7.764416 6.488259 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507278 5.412195 6.187506 6.972808 7.047341 33 H 3.029411 3.508801 3.876250 3.858908 3.416969 34 H 3.192587 3.612350 4.998958 5.878807 5.632094 35 H 2.761867 4.048082 5.009125 5.062324 4.101983 36 H 7.271813 8.289961 9.586953 10.019027 9.199573 37 H 8.272352 9.073371 10.446756 11.099620 10.461935 38 H 9.975252 10.539580 11.924871 12.764229 12.310572 39 H 8.075261 8.096829 9.378982 10.520027 10.510162 40 H 5.840304 6.067390 7.410413 8.422137 8.265143 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383488 2.165420 1.084906 44 H 2.739430 3.977595 4.907964 4.960371 4.030945 45 H 3.453173 4.465096 5.683943 6.108618 5.413809 46 H 3.330035 3.685495 4.786083 5.491237 5.257727 47 H 4.009207 4.748958 5.679613 6.002466 5.433546 48 H 2.665092 3.207628 3.966944 4.283534 3.885936 31 32 33 34 35 31 C 0.000000 32 H 6.363711 0.000000 33 H 2.966033 4.162851 0.000000 34 H 4.428285 4.985634 4.936317 0.000000 35 H 2.822195 7.099960 4.713780 3.478327 0.000000 36 H 7.829353 8.731988 8.488217 5.171439 5.219358 37 H 9.082482 8.325760 9.186836 5.558676 6.815439 38 H 10.966869 9.046334 10.806813 6.942779 8.936763 39 H 9.374295 7.324008 9.421183 4.961542 8.060671 40 H 7.073782 6.435838 7.515849 2.703060 5.604246 41 H 3.371248 5.057588 4.094079 3.176230 4.531429 42 H 3.392062 7.729901 4.620958 6.934222 6.071510 43 H 2.137773 7.851784 3.940323 6.552803 4.572822 44 H 2.797357 5.163323 2.684245 3.641854 2.564911 45 H 4.096418 4.613597 3.793024 2.552825 3.055641 46 H 4.260106 7.310224 6.158669 2.615569 3.063796 47 H 4.433334 8.529889 6.745868 3.862377 2.517328 48 H 3.079621 7.764990 5.621536 3.717255 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324855 0.000000 38 H 4.726966 2.462525 0.000000 39 H 6.304203 4.963924 4.307898 0.000000 40 H 4.757354 4.302272 4.962781 2.477742 0.000000 41 H 8.185447 8.731984 9.991568 7.243216 5.377453 42 H 11.087161 12.184143 13.834817 11.494582 9.442855 43 H 9.714936 11.114590 13.068605 11.478527 9.188245 44 H 5.965961 7.011565 8.965271 8.253420 6.074703 45 H 4.771302 5.428303 7.243956 6.627401 4.575237 46 H 5.813993 6.860849 8.424720 6.308638 3.967728 47 H 5.432695 7.011848 8.900474 7.515342 5.116991 48 H 6.732080 8.111634 9.907422 8.018030 5.634594 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465625 5.956985 4.509841 0.000000 45 H 4.539656 7.164245 6.067673 1.773165 0.000000 46 H 3.523844 6.455151 6.092757 4.758792 4.400552 47 H 4.916981 6.925712 6.014405 4.911374 4.844928 48 H 3.563089 5.188418 4.586177 4.420198 4.745672 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327058 0.0737501 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8660290628 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8116225914 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= 0.000009 0.000004 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1883. 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 3.66D-15 for 1883. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2255 856. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000246 -0.000003003 -0.000001865 2 9 -0.000000497 -0.000001589 -0.000000914 3 9 0.000002128 0.000002618 0.000001289 4 8 0.000000657 0.000000736 0.000000417 5 7 -0.000002044 0.000000731 0.000000821 6 7 -0.000002253 0.000001440 0.000001347 7 7 -0.000002826 0.000002178 0.000001858 8 7 0.000000421 -0.000000863 -0.000000686 9 7 0.000000164 0.000001947 0.000001266 10 6 -0.000002731 0.000002281 0.000001953 11 6 -0.000002391 0.000001089 0.000001121 12 6 -0.000001399 -0.000000327 0.000000015 13 6 0.000000045 -0.000000181 -0.000000127 14 6 0.000000800 -0.000001243 -0.000000981 15 6 0.000002266 -0.000001173 -0.000001161 16 6 0.000000407 -0.000001670 -0.000001067 17 6 -0.000000340 -0.000002560 -0.000001568 18 6 0.000000015 -0.000001394 -0.000000863 19 6 -0.000000067 0.000001512 0.000000729 20 6 0.000000019 -0.000000656 -0.000000502 21 6 -0.000000674 -0.000001097 -0.000000483 22 6 -0.000000622 -0.000000411 -0.000000148 23 6 0.000000173 0.000000649 0.000000463 24 6 0.000000790 0.000001095 0.000000668 25 6 0.000000804 0.000000415 0.000000131 26 6 0.000000513 0.000000168 -0.000000000 27 6 0.000001157 0.000001249 0.000000616 28 6 0.000001443 0.000001604 0.000000721 29 6 0.000001135 0.000000850 0.000000347 30 6 0.000000438 -0.000000222 -0.000000191 31 6 0.000000172 -0.000000538 -0.000000401 32 1 -0.000002994 0.000003052 0.000002492 33 1 -0.000002282 0.000000700 0.000000856 34 1 0.000000556 0.000000473 0.000000166 35 1 0.000000362 -0.000001983 -0.000001322 36 1 -0.000000727 -0.000003136 -0.000001876 37 1 -0.000001312 -0.000001901 -0.000000960 38 1 -0.000001249 -0.000000687 -0.000000235 39 1 0.000001365 0.000001958 0.000000975 40 1 0.000001342 0.000000712 0.000000215 41 1 0.000001455 0.000001844 0.000000912 42 1 0.000001365 0.000001141 0.000000481 43 1 0.000000156 -0.000000817 -0.000000546 44 1 -0.000001839 -0.000001027 -0.000000299 45 1 -0.000001699 -0.000000646 -0.000000116 46 1 0.000002716 -0.000000429 -0.000000757 47 1 0.000002734 -0.000001925 -0.000001715 48 1 0.000002596 -0.000000965 -0.000001076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003136 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000196 RMS 0.000000028 Search for a local minimum. Step number 67 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 67 DE= 2.36D-11 DEPred=-3.27D-12 R=-7.24D+00 Trust test=-7.24D+00 RLast= 3.92D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 ITU= 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00227 0.00278 0.00316 0.00431 0.00758 Eigenvalues --- 0.00866 0.00963 0.01510 0.01603 0.01657 Eigenvalues --- 0.01811 0.01902 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02155 0.02170 0.02181 0.02192 Eigenvalues --- 0.02197 0.02205 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02242 0.02290 0.02298 0.02435 Eigenvalues --- 0.02491 0.02580 0.02950 0.03386 0.04681 Eigenvalues --- 0.04796 0.04896 0.05257 0.05508 0.05561 Eigenvalues --- 0.05636 0.06071 0.06148 0.06746 0.07293 Eigenvalues --- 0.07357 0.08467 0.08499 0.09364 0.12739 Eigenvalues --- 0.15279 0.15719 0.15801 0.15921 0.15988 Eigenvalues --- 0.15998 0.16002 0.16004 0.16009 0.16019 Eigenvalues --- 0.16036 0.16096 0.16178 0.17101 0.18572 Eigenvalues --- 0.19351 0.20626 0.21358 0.22016 0.22127 Eigenvalues --- 0.22561 0.22962 0.23398 0.23700 0.23992 Eigenvalues --- 0.24379 0.24742 0.24962 0.24992 0.25066 Eigenvalues --- 0.25256 0.25444 0.25831 0.26073 0.27324 Eigenvalues --- 0.27923 0.29311 0.29737 0.30248 0.30627 Eigenvalues --- 0.31925 0.33650 0.34395 0.34462 0.34597 Eigenvalues --- 0.34608 0.34829 0.34895 0.34984 0.35302 Eigenvalues --- 0.35364 0.35390 0.35425 0.35432 0.35460 Eigenvalues --- 0.35657 0.35919 0.36016 0.36695 0.37227 Eigenvalues --- 0.40823 0.41427 0.42301 0.42330 0.42923 Eigenvalues --- 0.42965 0.43818 0.45375 0.46372 0.46583 Eigenvalues --- 0.46825 0.47037 0.47209 0.47375 0.47787 Eigenvalues --- 0.48297 0.48414 0.49542 0.51853 0.52363 Eigenvalues --- 0.53118 0.54278 0.54850 0.56155 0.59518 Eigenvalues --- 0.63991 0.67591 1.25879 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-1.79335947D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.27257677D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002149 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 0.00000 0.00000 0.00000 0.00000 3.27922 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R4 2.54429 0.00000 0.00000 -0.00000 -0.00000 2.54428 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.84976 -0.00000 0.00000 -0.00000 -0.00000 1.84976 R7 2.54952 0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54119 -0.00000 0.00000 0.00000 0.00000 2.54119 R9 2.72580 -0.00000 0.00000 -0.00000 -0.00000 2.72580 R10 2.49746 -0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49830 0.00000 0.00000 -0.00000 -0.00000 2.49830 R13 2.46475 -0.00000 0.00000 -0.00000 -0.00000 2.46475 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 -0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06555 -0.00000 0.00000 0.00000 0.00000 2.06555 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70029 -0.00000 0.00000 -0.00000 -0.00000 2.70029 R33 2.65167 0.00000 0.00000 0.00000 0.00000 2.65167 R34 2.65127 0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65140 -0.00000 0.00000 0.00000 0.00000 2.65140 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64971 -0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 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 1.56443 -0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85047 -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=-8.164097D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995443 7.984297 6.706314 2 9 0 -2.014302 10.796746 2.824214 3 9 0 2.463721 9.476341 0.054265 4 8 0 1.049214 8.394199 4.507365 5 7 0 1.083043 11.160034 5.095512 6 7 0 2.108693 10.875575 5.924560 7 7 0 2.700880 12.490030 4.453929 8 7 0 -0.529430 7.361504 6.476605 9 7 0 3.814988 4.264238 11.912596 10 6 0 3.051108 11.699981 5.501675 11 6 0 1.454087 12.114984 4.224468 12 6 0 -0.144466 10.404113 5.144606 13 6 0 -0.084091 9.167665 4.204841 14 6 0 -1.387654 8.322024 4.372606 15 6 0 -1.376631 7.099760 3.447388 16 6 0 -1.519682 7.874242 5.800091 17 6 0 -2.201417 7.296716 8.061958 18 6 0 -0.888168 7.035722 7.764634 19 6 0 3.016088 4.736460 11.211062 20 6 0 0.111763 6.450626 8.664183 21 6 0 -0.089870 6.417277 10.052422 22 6 0 0.857255 5.852824 10.892010 23 6 0 2.034530 5.316024 10.349381 24 6 0 2.251867 5.351064 8.964603 25 6 0 1.295162 5.914825 8.134206 26 6 0 0.062854 9.644522 2.768857 27 6 0 1.203641 9.323504 2.033381 28 6 0 1.350559 9.800484 0.738761 29 6 0 0.394168 10.599679 0.128422 30 6 0 -0.749350 10.926288 0.851618 31 6 0 -0.894019 10.448225 2.145030 32 1 0 4.024366 11.736125 5.972276 33 1 0 0.792814 12.501727 3.462246 34 1 0 0.850015 7.941970 5.352325 35 1 0 -2.242499 8.956750 4.125406 36 1 0 -2.739551 7.104407 8.979626 37 1 0 -0.985703 6.851817 10.484653 38 1 0 0.697462 5.832366 11.965092 39 1 0 3.163844 4.934696 8.549079 40 1 0 1.454585 5.937096 7.061522 41 1 0 1.972598 8.706122 2.481033 42 1 0 0.543374 10.955649 -0.885235 43 1 0 -1.529827 11.547842 0.425535 44 1 0 -0.974921 11.057098 4.874121 45 1 0 -0.276424 10.078955 6.177752 46 1 0 -0.498374 6.482908 3.651087 47 1 0 -2.273733 6.494764 3.601392 48 1 0 -1.346479 7.412754 2.400485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893179 0.000000 3 F 8.733751 5.428514 0.000000 4 O 4.621974 4.241504 4.796036 0.000000 5 N 5.414243 3.858019 5.491381 2.827879 0.000000 6 N 5.918009 5.159210 6.045185 3.047648 1.349147 7 N 7.604141 5.268408 5.338128 4.416637 2.190415 8 N 2.553793 5.229311 7.394453 2.726991 4.351588 9 N 9.344848 12.619547 13.023516 8.918718 10.074133 10 C 7.198488 5.800259 5.913026 3.990542 2.080815 11 C 6.558997 3.965877 5.037101 3.753424 1.344738 12 C 4.052470 3.005772 5.794391 2.422952 1.442429 13 C 4.016678 2.878498 4.879949 1.405044 2.474879 14 C 2.853986 2.985708 5.900305 2.441658 3.831610 15 C 3.744804 3.802982 5.648869 2.946837 5.025150 16 C 1.735287 4.200181 7.172777 2.922451 4.250533 17 C 1.714940 6.302316 9.520369 4.940263 5.874751 18 C 2.541740 6.310407 8.754517 4.026004 5.293376 19 C 8.184114 11.505264 12.134484 7.885886 9.077385 20 C 3.979966 7.583808 9.424295 4.683527 5.988098 21 C 4.700463 8.667767 10.762985 5.996115 6.959916 22 C 6.075073 9.888252 11.539815 6.874527 7.862369 23 C 6.759604 10.151821 11.112239 6.676462 7.915864 24 C 6.290314 9.249866 9.821248 5.529377 7.076732 25 C 4.973015 7.936101 8.907041 4.400200 6.065547 26 C 5.254816 2.375976 3.627872 2.357673 2.958189 27 C 6.423556 3.626432 2.351183 2.647273 3.572678 28 C 7.602496 4.082149 1.346378 4.033711 4.571785 29 C 7.848461 3.620339 2.355936 4.946552 5.045843 30 C 6.926594 2.346917 3.614131 4.796957 4.628492 31 C 5.593946 1.355652 4.073115 3.684536 3.622263 32 H 7.993293 6.874463 6.524192 4.708074 3.122816 33 H 6.729192 3.345735 4.853784 4.246151 2.133525 34 H 4.077085 4.769213 5.746980 0.978850 3.236694 35 H 2.858964 2.265118 6.244411 3.361210 4.105458 36 H 2.451049 7.214461 10.600103 6.001618 6.793134 37 H 4.426897 8.677719 11.295116 6.499831 7.203005 38 H 6.776659 10.749622 12.580382 7.893314 8.701945 39 H 7.115664 9.692827 9.658084 5.724969 7.416987 40 H 4.911207 7.321486 7.914939 3.567268 5.593060 41 H 6.561666 4.514848 2.592999 2.248546 3.694387 42 H 8.887281 4.508544 2.599758 5.991414 6.008523 43 H 7.368518 2.559790 4.514131 5.766997 5.365275 44 H 4.108715 2.313053 6.128137 3.364916 2.072396 45 H 3.472755 3.844692 6.735624 2.717703 2.046491 46 H 4.221840 4.646607 5.538211 2.604088 5.144196 47 H 3.518538 4.379310 6.626868 3.933270 5.938440 48 H 4.646063 3.475188 4.927551 3.337892 5.216115 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428673 6.389672 0.000000 9 N 9.081729 11.159597 7.616891 0.000000 10 C 1.321598 1.358164 5.709039 9.847522 0.000000 11 C 2.203397 1.322046 5.621569 11.239012 2.086615 12 C 2.430500 3.595007 3.343634 9.958967 3.466765 13 C 3.268439 4.342374 2.936232 9.932568 4.233659 14 C 4.599307 5.839092 2.466974 10.019210 5.691045 15 C 5.704440 6.833318 3.156329 10.327286 6.707235 16 C 4.710477 6.397718 1.304290 8.879952 5.968035 17 C 5.996144 8.001306 2.305012 7.760184 7.316611 18 C 5.206873 7.320622 1.376171 6.856121 6.511082 19 C 8.152251 10.289609 6.471216 1.163350 9.004940 20 C 5.574355 7.804112 2.454857 5.389467 6.796833 21 C 6.461374 8.718357 3.724412 4.831536 7.647353 22 C 7.174237 9.428698 4.867732 3.509043 8.249723 23 C 7.105852 9.309497 5.075063 2.592283 8.080135 24 C 6.307343 8.456513 4.238822 3.509303 7.275946 25 C 5.491211 7.665102 2.858260 4.832204 6.594057 26 C 3.957197 4.230315 4.394356 11.253174 4.541240 27 C 4.285944 4.257660 5.157055 11.402376 4.592368 28 C 5.350056 4.781161 6.511976 12.711334 5.402343 29 C 6.050697 5.253985 7.185975 13.809656 6.094411 30 C 5.822862 5.227430 6.663072 13.695303 6.055173 31 C 4.846004 4.735323 5.331352 12.482860 5.328976 32 H 2.100625 2.150666 6.334723 9.547792 1.081667 33 H 3.230928 2.150416 6.103817 12.181879 3.146738 34 H 3.243110 4.991760 1.871848 8.084178 4.357724 35 H 5.084458 6.085145 3.317763 10.924887 6.118963 36 H 6.860073 8.892984 3.349007 7.722101 8.169894 37 H 6.823516 9.041569 4.066007 5.637484 8.039316 38 H 7.994595 10.235025 5.828123 3.490093 9.041256 39 H 6.579930 8.606257 4.881067 3.490952 7.420812 40 H 5.109708 7.161965 2.511450 5.648263 6.180036 41 H 4.072214 4.329050 4.902320 10.586742 4.387557 42 H 6.987842 5.959516 8.262292 14.807529 6.901839 43 H 6.627975 5.917311 7.425744 14.614052 6.839248 44 H 3.262675 3.967539 4.052633 10.891570 4.125049 45 H 2.527350 4.201094 2.745518 9.134497 3.762615 46 H 5.591154 6.853123 2.959129 9.580194 6.575815 47 H 6.617724 7.836887 3.472849 10.541531 7.685004 48 H 6.028967 6.810028 4.157517 11.270943 6.880150 11 12 13 14 15 11 C 0.000000 12 C 2.515771 0.000000 13 C 3.324614 1.554222 0.000000 14 C 4.741727 2.544916 1.562860 0.000000 15 C 5.811134 3.913761 2.553552 1.532997 0.000000 16 C 5.413851 2.953155 2.505732 1.501884 2.481028 17 C 7.162733 4.732643 4.781305 3.914689 4.691836 18 C 6.619504 4.331709 4.226565 3.661956 4.345263 19 C 10.280805 8.883315 8.850640 8.888965 9.227990 20 C 7.321056 5.299352 5.225552 4.916098 5.463665 21 C 8.295343 6.323330 6.462111 6.129651 6.763728 22 C 9.166623 7.399347 7.522801 7.323879 7.871943 23 C 9.169369 7.597786 7.555069 7.514600 7.902862 24 C 8.297948 6.772598 6.532876 6.569563 6.831075 25 C 7.331662 5.582467 5.284242 5.209774 5.523478 26 C 3.187085 2.502826 1.520208 2.534755 3.001389 27 C 3.557519 3.558767 2.529382 3.631768 3.688123 28 C 4.185425 4.691581 3.804259 4.784190 4.697673 29 C 4.494126 5.048809 4.347020 5.135727 5.138161 30 C 4.200506 4.366726 3.844402 4.425717 4.666243 31 C 3.551865 3.092124 2.557076 3.118734 3.625089 32 H 3.131246 4.454038 5.157541 6.595831 7.552596 33 H 1.080664 2.847597 3.526524 4.801365 5.821336 34 H 4.364746 2.663510 1.921354 2.472135 3.048943 35 H 4.863023 2.745063 2.170143 1.093044 2.158205 36 H 8.081090 5.685940 5.840127 4.953267 5.697651 37 H 8.534836 6.468585 6.753673 6.299222 7.052475 38 H 9.998051 8.254014 8.482720 8.257842 8.857732 39 H 8.554652 7.242228 6.880372 7.045073 7.164542 40 H 6.798174 5.117203 4.578726 4.582191 4.735983 41 H 3.863775 3.802598 2.722959 3.875161 3.838173 42 H 5.318131 6.093955 5.431341 6.189486 6.109494 43 H 4.863876 5.049453 4.694523 5.099557 5.379638 44 H 2.727866 1.090508 2.193506 2.811137 4.225809 45 H 3.309894 1.091115 2.181702 2.753215 4.188192 46 H 5.988418 4.210902 2.772399 2.166508 1.092399 47 H 6.772867 4.711506 3.507575 2.172276 1.092945 48 H 5.768973 4.233587 2.815855 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726416 6.610153 5.692775 0.000000 20 C 3.590448 2.535615 1.466761 4.226117 0.000000 21 C 4.716930 3.032159 2.500745 3.716796 1.403202 22 C 5.971901 4.410158 3.771767 2.451249 2.424116 23 C 6.314502 5.205640 4.263852 1.428932 2.797185 24 C 5.532191 4.942880 3.760029 2.451194 2.424734 25 C 4.148584 3.760439 2.481919 3.717146 1.402993 26 C 3.850544 6.217397 5.715599 10.202033 6.705090 27 C 4.868773 7.214293 6.515894 10.419009 7.308430 28 C 6.129091 8.515550 7.875195 11.751060 8.693013 29 C 6.577131 8.977061 8.523961 12.809243 9.494925 30 C 5.864791 8.201908 7.933824 12.641621 9.044846 31 C 4.514013 6.830179 6.574585 11.406408 7.713090 32 H 6.758717 7.926884 7.031311 8.800955 7.105725 33 H 5.676862 7.564053 7.156357 11.193144 8.008732 34 H 2.412581 4.131549 3.108344 7.020824 3.706417 35 H 2.121051 4.272452 4.332268 9.781110 5.694182 36 H 3.491442 1.081058 2.215522 6.611645 2.942264 37 H 4.824480 2.746879 2.727973 4.584402 2.163215 38 H 6.862377 5.077625 4.648240 2.673125 3.409001 39 H 6.175215 5.882384 4.631249 2.673440 3.409764 40 H 3.766963 4.026883 2.681387 4.593310 2.152999 41 H 4.889191 7.110243 6.236238 9.646787 6.839687 42 H 7.644923 10.048578 9.603925 13.824363 10.567540 43 H 6.510092 8.765732 8.639059 13.542078 9.826075 44 H 3.359278 5.080065 4.953186 9.799767 6.063417 45 H 2.559116 3.872555 3.486215 8.044694 4.415632 46 H 2.756284 4.797751 4.168790 8.517907 5.050191 47 H 2.702930 4.532660 4.420974 9.432970 5.596819 48 H 3.435155 5.726837 5.396878 10.189250 6.502774 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411227 1.403059 0.000000 24 C 2.793545 2.431378 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967983 8.999647 8.949175 7.849383 6.649525 27 C 8.626954 9.520551 9.268555 8.057350 6.989100 28 C 10.013252 10.904853 10.627427 9.395433 8.354281 29 C 10.780193 11.772931 11.622211 10.443998 9.319454 30 C 10.267468 11.363568 11.376842 10.291304 9.073636 31 C 8.911905 10.034657 10.110749 9.076575 7.823967 32 H 7.865410 8.297445 8.020984 7.270816 6.783069 33 H 9.012773 9.970629 10.030394 9.139843 8.091157 34 H 5.029810 5.920532 5.767949 4.661173 3.470783 35 H 6.797960 8.064104 8.383658 7.524501 6.151327 36 H 2.940041 4.261535 5.278862 5.290433 4.290541 37 H 1.085433 2.135515 3.390983 3.878746 3.406596 38 H 2.149492 1.085107 2.159833 3.413320 3.878109 39 H 3.878755 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395891 2.144949 1.084694 41 H 8.174260 8.951527 8.567817 7.305551 6.341027 42 H 11.858759 12.839036 12.658811 11.460786 10.359797 43 H 11.003324 12.152304 12.248384 11.207897 9.956659 44 H 7.008998 8.164332 8.484997 7.726772 6.498030 45 H 5.334394 6.431924 6.740067 6.042495 4.861849 46 H 6.414692 7.393625 7.255642 6.089198 4.861876 47 H 6.811097 7.960420 8.092336 7.110072 5.798253 48 H 7.818068 8.910433 8.888894 7.764425 6.488267 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507292 5.412220 6.187538 6.972839 7.047364 33 H 3.029397 3.508780 3.876231 3.858897 3.416966 34 H 3.192586 3.612350 4.998959 5.878807 5.632094 35 H 2.761867 4.048080 5.009123 5.062322 4.101982 36 H 7.271816 8.289962 9.586954 10.019029 9.199575 37 H 8.272374 9.073393 10.446778 11.099641 10.461957 38 H 9.975269 10.539598 11.924890 12.764247 12.310589 39 H 8.075244 8.096811 9.378964 10.520010 10.510146 40 H 5.840282 6.067366 7.410391 8.422116 8.265124 41 H 2.147221 1.082981 2.149436 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383488 2.165421 1.084906 44 H 2.739431 3.977598 4.907967 4.960373 4.030946 45 H 3.453173 4.465099 5.683946 6.108620 5.413810 46 H 3.330032 3.685487 4.786074 5.491230 5.257723 47 H 4.009205 4.748953 5.679606 6.002461 5.433544 48 H 2.665091 3.207622 3.966938 4.283528 3.885933 31 32 33 34 35 31 C 0.000000 32 H 6.363726 0.000000 33 H 2.966029 4.162851 0.000000 34 H 4.428285 4.985625 4.936299 0.000000 35 H 2.822195 7.099961 4.713784 3.478326 0.000000 36 H 7.829356 8.731984 8.488235 5.171442 5.219357 37 H 9.082504 8.325792 9.186882 5.558695 6.815446 38 H 10.966886 9.046353 10.806843 6.942794 8.936768 39 H 9.374279 7.323923 9.421126 4.961526 8.060667 40 H 7.073763 6.435757 7.515790 2.703032 5.604241 41 H 3.371248 5.057612 4.094055 3.176230 4.531426 42 H 3.392061 7.729935 4.620949 6.934222 6.071508 43 H 2.137773 7.851806 3.940327 6.552803 4.572822 44 H 2.797358 5.163322 2.684256 3.641852 2.564915 45 H 4.096417 4.613592 3.793028 2.552823 3.055637 46 H 4.260104 7.310224 6.158653 2.615573 3.063796 47 H 4.433335 8.529888 6.745863 3.862378 2.517328 48 H 3.079621 7.764999 5.621526 3.717259 2.482363 36 37 38 39 40 36 H 0.000000 37 H 2.324841 0.000000 38 H 4.726960 2.462524 0.000000 39 H 6.304211 4.963924 4.307898 0.000000 40 H 4.757364 4.302272 4.962781 2.477741 0.000000 41 H 8.185448 8.732006 9.991587 7.243197 5.377427 42 H 11.087161 12.184165 13.834835 11.494565 9.442835 43 H 9.714939 11.114611 13.068621 11.478512 9.188227 44 H 5.965975 7.011602 8.965297 8.253393 6.074672 45 H 4.771313 5.428342 7.243982 6.627371 4.575198 46 H 5.813988 6.860846 8.424719 6.308655 3.967748 47 H 5.432684 7.011832 8.900463 7.515362 5.117015 48 H 6.732074 8.111632 9.907422 8.018042 5.634607 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465627 5.956987 4.509842 0.000000 45 H 4.539659 7.164248 6.067673 1.773165 0.000000 46 H 3.523835 6.455143 6.092754 4.758794 4.400552 47 H 4.916974 6.925706 6.014404 4.911378 4.844925 48 H 3.563083 5.188411 4.586175 4.420201 4.745671 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327057 0.0737501 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8658740114 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8114675613 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.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 3.44D-15 for 740. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1327 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 740. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2199 1152. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000196 -0.000003045 -0.000001874 2 9 -0.000000441 -0.000001622 -0.000000949 3 9 0.000002186 0.000002623 0.000001243 4 8 0.000000644 0.000000750 0.000000207 5 7 -0.000002157 0.000000765 0.000000754 6 7 -0.000002103 0.000001446 0.000001268 7 7 -0.000002775 0.000002116 0.000001863 8 7 0.000000334 -0.000000847 -0.000000661 9 7 0.000000049 0.000002019 0.000001157 10 6 -0.000002709 0.000002293 0.000002024 11 6 -0.000002426 0.000001130 0.000001276 12 6 -0.000001470 -0.000000517 -0.000000041 13 6 0.000000216 -0.000000051 -0.000000185 14 6 0.000000740 -0.000001343 -0.000000906 15 6 0.000002319 -0.000001049 -0.000001049 16 6 0.000000393 -0.000001687 -0.000001122 17 6 -0.000000462 -0.000002491 -0.000001616 18 6 0.000000065 -0.000001415 -0.000000873 19 6 0.000000301 0.000001294 0.000001039 20 6 0.000000050 -0.000000694 -0.000000342 21 6 -0.000000736 -0.000001006 -0.000000654 22 6 -0.000000582 -0.000000410 -0.000000147 23 6 -0.000000068 0.000000765 0.000000446 24 6 0.000000769 0.000001103 0.000000478 25 6 0.000000768 0.000000381 0.000000113 26 6 0.000000444 0.000000193 0.000000078 27 6 0.000001263 0.000001256 0.000000537 28 6 0.000001333 0.000001582 0.000000893 29 6 0.000001152 0.000000882 0.000000289 30 6 0.000000520 -0.000000239 -0.000000247 31 6 0.000000044 -0.000000521 -0.000000284 32 1 -0.000002996 0.000003077 0.000002465 33 1 -0.000002313 0.000000713 0.000000844 34 1 0.000000589 0.000000357 0.000000335 35 1 0.000000327 -0.000001961 -0.000001341 36 1 -0.000000640 -0.000003158 -0.000001856 37 1 -0.000001292 -0.000001861 -0.000000970 38 1 -0.000001224 -0.000000671 -0.000000196 39 1 0.000001380 0.000001909 0.000000993 40 1 0.000001312 0.000000706 0.000000201 41 1 0.000001447 0.000001846 0.000000912 42 1 0.000001354 0.000001141 0.000000501 43 1 0.000000140 -0.000000819 -0.000000548 44 1 -0.000001846 -0.000000993 -0.000000406 45 1 -0.000001715 -0.000000576 -0.000000054 46 1 0.000002703 -0.000000437 -0.000000767 47 1 0.000002711 -0.000001966 -0.000001736 48 1 0.000002599 -0.000000967 -0.000001093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003158 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000162 RMS 0.000000041 Search for a local minimum. Step number 68 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 68 DE= -2.36D-11 DEPred=-8.16D-12 R= 2.90D+00 Trust test= 2.90D+00 RLast= 6.84D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 1 ITU= -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00233 0.00303 0.00322 0.00459 0.00687 Eigenvalues --- 0.00873 0.00968 0.01513 0.01609 0.01656 Eigenvalues --- 0.01811 0.01903 0.02047 0.02065 0.02125 Eigenvalues --- 0.02138 0.02156 0.02171 0.02181 0.02192 Eigenvalues --- 0.02197 0.02205 0.02216 0.02226 0.02236 Eigenvalues --- 0.02239 0.02242 0.02288 0.02302 0.02432 Eigenvalues --- 0.02492 0.02604 0.02947 0.03386 0.04683 Eigenvalues --- 0.04799 0.04904 0.05256 0.05500 0.05555 Eigenvalues --- 0.05636 0.06065 0.06172 0.06725 0.07273 Eigenvalues --- 0.07309 0.08461 0.08496 0.09364 0.12719 Eigenvalues --- 0.15106 0.15720 0.15788 0.15914 0.15988 Eigenvalues --- 0.15999 0.16002 0.16004 0.16009 0.16019 Eigenvalues --- 0.16034 0.16102 0.16158 0.17020 0.18546 Eigenvalues --- 0.19306 0.20699 0.21327 0.22014 0.22164 Eigenvalues --- 0.22593 0.22966 0.23389 0.23693 0.23988 Eigenvalues --- 0.24382 0.24740 0.24963 0.24997 0.25063 Eigenvalues --- 0.25251 0.25447 0.25833 0.26073 0.27253 Eigenvalues --- 0.27927 0.29327 0.29740 0.30244 0.30610 Eigenvalues --- 0.31926 0.33663 0.34390 0.34462 0.34590 Eigenvalues --- 0.34606 0.34828 0.34893 0.34978 0.35301 Eigenvalues --- 0.35364 0.35390 0.35418 0.35431 0.35459 Eigenvalues --- 0.35657 0.35919 0.36019 0.36692 0.37213 Eigenvalues --- 0.40946 0.41429 0.42201 0.42305 0.42864 Eigenvalues --- 0.42942 0.43774 0.45375 0.46311 0.46551 Eigenvalues --- 0.46817 0.46993 0.47203 0.47332 0.47785 Eigenvalues --- 0.48259 0.48341 0.49537 0.51863 0.52297 Eigenvalues --- 0.53093 0.54226 0.54834 0.56151 0.59470 Eigenvalues --- 0.63936 0.67602 1.25910 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-2.89585930D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32881218D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002143 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 0.00000 0.00000 -0.00000 -0.00000 3.27922 R2 3.24077 -0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R4 2.54428 0.00000 0.00000 0.00000 0.00000 2.54429 R5 2.65515 0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.84976 0.00000 0.00000 0.00000 0.00000 1.84976 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54119 -0.00000 0.00000 -0.00000 -0.00000 2.54119 R9 2.72580 0.00000 0.00000 0.00000 0.00000 2.72580 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49830 0.00000 0.00000 0.00000 0.00000 2.49830 R13 2.46475 -0.00000 0.00000 0.00000 0.00000 2.46475 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70029 0.00000 0.00000 0.00000 0.00000 2.70029 R33 2.65167 -0.00000 0.00000 -0.00000 -0.00000 2.65167 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65140 -0.00000 0.00000 -0.00000 -0.00000 2.65140 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64971 0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 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 1.56443 -0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85047 0.00000 0.00000 0.00000 0.00000 1.85047 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11243 0.00000 0.00000 0.00000 0.00000 2.11243 A5 2.25108 -0.00000 0.00000 -0.00000 -0.00000 2.25108 A6 1.78642 0.00000 0.00000 0.00000 0.00000 1.78642 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96125 0.00000 0.00000 -0.00000 -0.00000 1.96125 A9 2.01067 -0.00000 0.00000 -0.00000 -0.00000 2.01067 A10 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15103 -0.00000 0.00000 -0.00000 -0.00000 2.15103 A12 1.92756 0.00000 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 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90267 -0.00000 0.00000 -0.00000 -0.00000 1.90267 A17 1.86640 -0.00000 0.00000 0.00000 0.00000 1.86640 A18 1.93475 -0.00000 0.00000 -0.00000 -0.00000 1.93475 A19 1.91787 -0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89779 0.00000 0.00000 0.00000 0.00000 1.89779 A21 1.91674 0.00000 0.00000 0.00000 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-0.00000 -0.00000 0.00100 D104 3.13693 -0.00000 0.00000 -0.00000 -0.00000 3.13693 D105 -0.02773 -0.00000 0.00000 -0.00000 -0.00000 -0.02773 D106 3.10241 -0.00000 0.00000 -0.00000 -0.00000 3.10241 D107 -3.13141 -0.00000 0.00000 0.00000 0.00000 -3.13141 D108 -0.00128 -0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.13922 -0.00000 0.00000 -0.00000 -0.00000 3.13922 D110 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D111 0.00334 -0.00000 0.00000 -0.00000 -0.00000 0.00334 D112 -3.13584 0.00000 0.00000 -0.00000 -0.00000 -3.13584 D113 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D114 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D115 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 D116 3.14016 -0.00000 0.00000 0.00000 0.00000 3.14016 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D120 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13079 -0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.040070D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995440 7.984301 6.706314 2 9 0 -2.014303 10.796735 2.824211 3 9 0 2.463737 9.476359 0.054277 4 8 0 1.049215 8.394196 4.507367 5 7 0 1.083034 11.160036 5.095511 6 7 0 2.108695 10.875575 5.924546 7 7 0 2.700857 12.490051 4.453929 8 7 0 -0.529431 7.361497 6.476603 9 7 0 3.814985 4.264227 11.912592 10 6 0 3.051100 11.699992 5.501663 11 6 0 1.454064 12.114999 4.224475 12 6 0 -0.144469 10.404108 5.144606 13 6 0 -0.084089 9.167661 4.204841 14 6 0 -1.387653 8.322018 4.372604 15 6 0 -1.376624 7.099753 3.447387 16 6 0 -1.519682 7.874237 5.800089 17 6 0 -2.201414 7.296722 8.061960 18 6 0 -0.888168 7.035721 7.764634 19 6 0 3.016085 4.736451 11.211059 20 6 0 0.111763 6.450624 8.664182 21 6 0 -0.089854 6.417309 10.052425 22 6 0 0.857271 5.852853 10.892012 23 6 0 2.034527 5.316018 10.349379 24 6 0 2.251848 5.351025 8.964597 25 6 0 1.295144 5.914789 8.134201 26 6 0 0.062858 9.644520 2.768860 27 6 0 1.203649 9.323510 2.033388 28 6 0 1.350570 9.800494 0.738769 29 6 0 0.394178 10.599686 0.128428 30 6 0 -0.749345 10.926287 0.851620 31 6 0 -0.894016 10.448221 2.145030 32 1 0 4.024362 11.736137 5.972254 33 1 0 0.792782 12.501746 3.462264 34 1 0 0.850016 7.941964 5.352326 35 1 0 -2.242498 8.956742 4.125402 36 1 0 -2.739545 7.104416 8.979630 37 1 0 -0.985672 6.851877 10.484657 38 1 0 0.697492 5.832421 11.965096 39 1 0 3.163811 4.934628 8.549071 40 1 0 1.454553 5.937035 7.061515 41 1 0 1.972608 8.706131 2.481041 42 1 0 0.543387 10.955659 -0.885227 43 1 0 -1.529823 11.547839 0.425535 44 1 0 -0.974928 11.057089 4.874121 45 1 0 -0.276427 10.078951 6.177754 46 1 0 -0.498368 6.482902 3.651089 47 1 0 -2.273726 6.494757 3.601387 48 1 0 -1.346469 7.412747 2.400484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893173 0.000000 3 F 8.733754 5.428514 0.000000 4 O 4.621972 4.241504 4.796036 0.000000 5 N 5.414235 3.858017 5.491370 2.827885 0.000000 6 N 5.918008 5.159206 6.045157 3.047644 1.349147 7 N 7.604132 5.268400 5.338117 4.416651 2.190415 8 N 2.553793 5.229310 7.394455 2.726991 4.351593 9 N 9.344848 12.619546 13.023511 8.918715 10.074142 10 C 7.198485 5.800253 5.912998 3.990545 2.080815 11 C 6.558985 3.965871 5.037103 3.753440 1.344738 12 C 4.052460 3.005773 5.794386 2.422954 1.442429 13 C 4.016674 2.878498 4.879948 1.405044 2.474880 14 C 2.853987 2.985706 5.900309 2.441658 3.831610 15 C 3.744810 3.802980 5.648878 2.946835 5.025150 16 C 1.735287 4.200178 7.172780 2.922451 4.250534 17 C 1.714940 6.302310 9.520370 4.940260 5.874744 18 C 2.541740 6.310403 8.754518 4.026002 5.293376 19 C 8.184113 11.505263 12.134480 7.885884 9.077393 20 C 3.979965 7.583806 9.424295 4.683524 5.988101 21 C 4.700463 8.667754 10.762972 5.996101 6.959894 22 C 6.075074 9.888242 11.539802 6.874515 7.862352 23 C 6.759603 10.151820 11.112236 6.676460 7.915871 24 C 6.290311 9.249873 9.821257 5.529386 7.076763 25 C 4.973013 7.936110 8.907052 4.400212 6.065579 26 C 5.254814 2.375976 3.627872 2.357673 2.958185 27 C 6.423556 3.626432 2.351183 2.647272 3.572671 28 C 7.602497 4.082148 1.346378 4.033711 4.571775 29 C 7.848461 3.620339 2.355936 4.946551 5.045833 30 C 6.926592 2.346916 3.614131 4.796957 4.628484 31 C 5.593943 1.355652 4.073115 3.684536 3.622257 32 H 7.993294 6.874456 6.524155 4.708074 3.122816 33 H 6.729175 3.345729 4.853806 4.246171 2.133525 34 H 4.077084 4.769214 5.746980 0.978850 3.236702 35 H 2.858964 2.265115 6.244414 3.361210 4.105458 36 H 2.451050 7.214457 10.600103 6.001614 6.793125 37 H 4.426898 8.677697 11.295094 6.499808 7.202963 38 H 6.776660 10.749606 12.580363 7.893296 8.701915 39 H 7.115661 9.692842 9.658103 5.724988 7.417035 40 H 4.911203 7.321502 7.914963 3.567297 5.593115 41 H 6.561667 4.514848 2.592999 2.248545 3.694381 42 H 8.887281 4.508544 2.599758 5.991413 6.008512 43 H 7.368515 2.559790 4.514131 5.766997 5.365267 44 H 4.108701 2.313054 6.128133 3.364916 2.072395 45 H 3.472747 3.844695 6.735620 2.717705 2.046492 46 H 4.221844 4.646606 5.538223 2.604087 5.144198 47 H 3.518549 4.379306 6.626877 3.933269 5.938441 48 H 4.646069 3.475187 4.927560 3.337889 5.216113 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428681 6.389682 0.000000 9 N 9.081742 11.159620 7.616890 0.000000 10 C 1.321598 1.358164 5.709049 9.847545 0.000000 11 C 2.203397 1.322046 5.621576 11.239027 2.086615 12 C 2.430501 3.595007 3.343635 9.958968 3.466766 13 C 3.268433 4.342378 2.936232 9.932566 4.233657 14 C 4.599307 5.839095 2.466973 10.019208 5.691046 15 C 5.704436 6.833322 3.156327 10.327280 6.707234 16 C 4.710481 6.397721 1.304290 8.879951 5.968040 17 C 5.996145 8.001301 2.305012 7.760184 7.316612 18 C 5.206878 7.320627 1.376171 6.856120 6.511089 19 C 8.152265 10.289630 6.471215 1.163350 9.004962 20 C 5.574364 7.804122 2.454857 5.389467 6.796845 21 C 6.461357 8.718338 3.724409 4.831537 7.647337 22 C 7.174225 9.428686 4.867729 3.509043 8.249714 23 C 7.105865 9.309515 5.075062 2.592283 8.080154 24 C 6.307381 8.456561 4.238823 3.509302 7.275995 25 C 5.491251 7.665149 2.858263 4.832204 6.594104 26 C 3.957184 4.230312 4.394356 11.253171 4.541230 27 C 4.285922 4.257656 5.157056 11.402373 4.592349 28 C 5.350031 4.781151 6.511977 12.711330 5.402319 29 C 6.050675 5.253971 7.185976 13.809652 6.094388 30 C 5.822847 5.227416 6.663072 13.695301 6.055154 31 C 4.845993 4.735314 5.331352 12.482858 5.328964 32 H 2.100625 2.150666 6.334736 9.547821 1.081667 33 H 3.230928 2.150416 6.103823 12.181892 3.146738 34 H 3.243112 4.991775 1.871848 8.084176 4.357733 35 H 5.084458 6.085142 3.317763 10.924886 6.118961 36 H 6.860073 8.892976 3.349006 7.722099 8.169893 37 H 6.823478 9.041525 4.066001 5.637485 8.039277 38 H 7.994569 10.234996 5.828119 3.490093 9.041229 39 H 6.579988 8.606330 4.881070 3.490951 7.420885 40 H 5.109772 7.162038 2.511455 5.648263 6.180111 41 H 4.072191 4.329051 4.902321 10.586738 4.387540 42 H 6.987819 5.959499 8.262293 14.807525 6.901813 43 H 6.627962 5.917295 7.425744 14.614050 6.839231 44 H 3.262678 3.967535 4.052631 10.891571 4.125049 45 H 2.527356 4.201094 2.745520 9.134498 3.762619 46 H 5.591150 6.853133 2.959125 9.580186 6.575817 47 H 6.617722 7.836891 3.472848 10.541527 7.685004 48 H 6.028959 6.810029 4.157514 11.270936 6.880144 11 12 13 14 15 11 C 0.000000 12 C 2.515770 0.000000 13 C 3.324621 1.554222 0.000000 14 C 4.741730 2.544915 1.562861 0.000000 15 C 5.811140 3.913760 2.553552 1.532996 0.000000 16 C 5.413852 2.953153 2.505731 1.501884 2.481028 17 C 7.162723 4.732634 4.781301 3.914689 4.691840 18 C 6.619504 4.331704 4.226563 3.661955 4.345263 19 C 10.280819 8.883316 8.850638 8.888964 9.227985 20 C 7.321060 5.299350 5.225550 4.916097 5.463664 21 C 8.295322 6.323309 6.462097 6.129646 6.763730 22 C 9.166607 7.399329 7.522789 7.323875 7.871944 23 C 9.169380 7.597785 7.555067 7.514598 7.902858 24 C 8.297986 6.772615 6.532885 6.569563 6.831067 25 C 7.331700 5.582486 5.284253 5.209775 5.523469 26 C 3.187089 2.502825 1.520208 2.534756 3.001391 27 C 3.557525 3.558764 2.529382 3.631771 3.688129 28 C 4.185426 4.691577 3.804258 4.784194 4.697680 29 C 4.494122 5.048806 4.347020 5.135730 5.138166 30 C 4.200500 4.366724 3.844402 4.425718 4.666245 31 C 3.551862 3.092123 2.557076 3.118734 3.625090 32 H 3.131246 4.454039 5.157537 6.595832 7.552593 33 H 1.080664 2.847596 3.526535 4.801369 5.821346 34 H 4.364761 2.663513 1.921355 2.472136 3.048940 35 H 4.863021 2.745063 2.170144 1.093044 2.158205 36 H 8.081077 5.685930 5.840123 4.953268 5.697657 37 H 8.534790 6.468547 6.753650 6.299214 7.052479 38 H 9.998020 8.253987 8.482703 8.257836 8.857735 39 H 8.554712 7.242258 6.880389 7.045077 7.164531 40 H 6.798238 5.117241 4.578749 4.582196 4.735969 41 H 3.863785 3.802594 2.722958 3.875165 3.838180 42 H 5.318125 6.093952 5.431341 6.189488 6.109500 43 H 4.863867 5.049451 4.694523 5.099557 5.379639 44 H 2.727859 1.090508 2.193505 2.811134 4.225806 45 H 3.309892 1.091115 2.181703 2.753217 4.188193 46 H 5.988429 4.210902 2.772399 2.166508 1.092399 47 H 6.772871 4.711506 3.507575 2.172276 1.092945 48 H 5.768978 4.233586 2.815853 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726415 6.610153 5.692775 0.000000 20 C 3.590448 2.535614 1.466761 4.226117 0.000000 21 C 4.716928 3.032162 2.500745 3.716796 1.403202 22 C 5.971899 4.410160 3.771767 2.451249 2.424116 23 C 6.314501 5.205639 4.263852 1.428932 2.797185 24 C 5.532192 4.942877 3.760028 2.451194 2.424733 25 C 4.148585 3.760436 2.481918 3.717146 1.402993 26 C 3.850544 6.217395 5.715596 10.202031 6.705087 27 C 4.868775 7.214292 6.515893 10.419006 7.308429 28 C 6.129092 8.515550 7.875195 11.751057 8.693011 29 C 6.577133 8.977059 8.523960 12.809241 9.494924 30 C 5.864791 8.201905 7.933822 12.641619 9.044844 31 C 4.514012 6.830175 6.574582 11.406406 7.713087 32 H 6.758723 7.926889 7.031321 8.800983 7.105741 33 H 5.676862 7.564039 7.156354 11.193155 8.008734 34 H 2.412581 4.131547 3.108342 7.020822 3.706415 35 H 2.121051 4.272452 4.332268 9.781109 5.694181 36 H 3.491443 1.081058 2.215521 6.611643 2.942263 37 H 4.824475 2.746885 2.727972 4.584403 2.163214 38 H 6.862375 5.077628 4.648240 2.673125 3.409001 39 H 6.175217 5.882381 4.631248 2.673439 3.409764 40 H 3.766965 4.026877 2.681386 4.593311 2.152999 41 H 4.889194 7.110243 6.236238 9.646783 6.839685 42 H 7.644925 10.048578 9.603924 13.824360 10.567538 43 H 6.510091 8.765729 8.639056 13.542076 9.826073 44 H 3.359273 5.080054 4.953180 9.799767 6.063413 45 H 2.559117 3.872546 3.486211 8.044695 4.415629 46 H 2.756283 4.797754 4.168789 8.517900 5.050188 47 H 2.702932 4.532669 4.420977 9.432967 5.596820 48 H 3.435155 5.726841 5.396878 10.189243 6.502772 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411227 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967969 8.999635 8.949172 7.849391 6.649535 27 C 8.626941 9.520539 9.268552 8.057359 6.989111 28 C 10.013238 10.904841 10.627424 9.395442 8.354292 29 C 10.780180 11.772919 11.622209 10.444006 9.319464 30 C 10.267455 11.363557 11.376840 10.291312 9.073645 31 C 8.911892 10.034645 10.110747 9.076583 7.823976 32 H 7.865399 8.297440 8.021009 7.270872 6.783122 33 H 9.012749 9.970612 10.030403 9.139878 8.091191 34 H 5.029797 5.920521 5.767946 4.661181 3.470794 35 H 6.797956 8.064100 8.383657 7.524503 6.151330 36 H 2.940046 4.261538 5.278859 5.290426 4.290534 37 H 1.085433 2.135516 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144950 1.084695 41 H 8.174247 8.951514 8.567814 7.305561 6.341038 42 H 11.858746 12.839023 12.658808 11.460794 10.359807 43 H 11.003311 12.152293 12.248382 11.207904 9.956667 44 H 7.008976 8.164315 8.484996 7.726787 6.498046 45 H 5.334371 6.431906 6.740067 6.042513 4.861869 46 H 6.414692 7.393624 7.255636 6.089187 4.861864 47 H 6.811107 7.960427 8.092334 7.110061 5.798241 48 H 7.818067 8.910431 8.888888 7.764416 6.488259 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507278 5.412196 6.187507 6.972809 7.047342 33 H 3.029412 3.508801 3.876250 3.858909 3.416970 34 H 3.192587 3.612350 4.998959 5.878808 5.632094 35 H 2.761867 4.048082 5.009125 5.062324 4.101982 36 H 7.271813 8.289961 9.586953 10.019028 9.199573 37 H 8.272352 9.073370 10.446755 11.099619 10.461934 38 H 9.975251 10.539579 11.924870 12.764229 12.310571 39 H 8.075261 8.096830 9.378982 10.520027 10.510163 40 H 5.840304 6.067390 7.410414 8.422138 8.265143 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383488 2.165420 1.084906 44 H 2.739429 3.977594 4.907963 4.960370 4.030944 45 H 3.453173 4.465097 5.683943 6.108618 5.413809 46 H 3.330035 3.685495 4.786084 5.491238 5.257727 47 H 4.009207 4.748959 5.679613 6.002466 5.433546 48 H 2.665092 3.207628 3.966945 4.283534 3.885936 31 32 33 34 35 31 C 0.000000 32 H 6.363711 0.000000 33 H 2.966034 4.162851 0.000000 34 H 4.428285 4.985632 4.936316 0.000000 35 H 2.822195 7.099960 4.713781 3.478327 0.000000 36 H 7.829353 8.731987 8.488218 5.171439 5.219358 37 H 9.082481 8.325756 9.186834 5.558675 6.815438 38 H 10.966868 9.046330 10.806810 6.942779 8.936763 39 H 9.374295 7.324005 9.421182 4.961542 8.060671 40 H 7.073782 6.435836 7.515849 2.703060 5.604246 41 H 3.371248 5.057589 4.094079 3.176230 4.531429 42 H 3.392062 7.729902 4.620959 6.934223 6.071509 43 H 2.137773 7.851785 3.940324 6.552803 4.572822 44 H 2.797356 5.163323 2.684245 3.641854 2.564911 45 H 4.096417 4.613598 3.793023 2.552826 3.055640 46 H 4.260106 7.310224 6.158669 2.615570 3.063796 47 H 4.433334 8.529888 6.745869 3.862377 2.517328 48 H 3.079622 7.764990 5.621537 3.717255 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324856 0.000000 38 H 4.726966 2.462526 0.000000 39 H 6.304203 4.963924 4.307898 0.000000 40 H 4.757353 4.302272 4.962781 2.477742 0.000000 41 H 8.185447 8.731984 9.991568 7.243217 5.377454 42 H 11.087161 12.184142 13.834816 11.494582 9.442856 43 H 9.714936 11.114589 13.068604 11.478527 9.188245 44 H 5.965962 7.011564 8.965270 8.253420 6.074703 45 H 4.771302 5.428301 7.243954 6.627401 4.575238 46 H 5.813992 6.860849 8.424720 6.308639 3.967729 47 H 5.432695 7.011849 8.900475 7.515344 5.116992 48 H 6.732080 8.111634 9.907422 8.018031 5.634595 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465624 5.956984 4.509840 0.000000 45 H 4.539656 7.164245 6.067672 1.773165 0.000000 46 H 3.523845 6.455152 6.092757 4.758792 4.400552 47 H 4.916981 6.925712 6.014405 4.911375 4.844927 48 H 3.563089 5.188418 4.586177 4.420198 4.745672 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327058 0.0737501 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8660687554 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8116622848 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= 0.000022 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1534. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1327 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 3201 390. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000322 -0.000002984 -0.000001870 2 9 -0.000000501 -0.000001583 -0.000000939 3 9 0.000002148 0.000002613 0.000001274 4 8 0.000000636 0.000000746 0.000000413 5 7 -0.000001916 0.000000642 0.000001000 6 7 -0.000002428 0.000001516 0.000001160 7 7 -0.000002643 0.000002299 0.000001863 8 7 0.000000322 -0.000000859 -0.000000654 9 7 0.000000111 0.000001974 0.000001224 10 6 -0.000002751 0.000002208 0.000002014 11 6 -0.000002587 0.000000926 0.000001127 12 6 -0.000001313 -0.000000216 0.000000046 13 6 0.000000024 -0.000000167 -0.000000144 14 6 0.000000798 -0.000001224 -0.000001006 15 6 0.000002258 -0.000001173 -0.000001168 16 6 0.000000547 -0.000001733 -0.000001009 17 6 -0.000000328 -0.000002574 -0.000001518 18 6 0.000000105 -0.000001377 -0.000000984 19 6 0.000000150 0.000001391 0.000000916 20 6 0.000000011 -0.000000662 -0.000000499 21 6 -0.000000705 -0.000001083 -0.000000538 22 6 -0.000000759 -0.000000353 -0.000000102 23 6 0.000000139 0.000000668 0.000000393 24 6 0.000000794 0.000001114 0.000000536 25 6 0.000000745 0.000000456 0.000000119 26 6 0.000000540 0.000000158 -0.000000016 27 6 0.000001098 0.000001249 0.000000672 28 6 0.000001462 0.000001586 0.000000733 29 6 0.000001123 0.000000866 0.000000326 30 6 0.000000393 -0.000000217 -0.000000143 31 6 0.000000219 -0.000000564 -0.000000409 32 1 -0.000002979 0.000003065 0.000002489 33 1 -0.000002288 0.000000732 0.000000813 34 1 0.000000564 0.000000482 0.000000144 35 1 0.000000364 -0.000001994 -0.000001319 36 1 -0.000000746 -0.000003135 -0.000001870 37 1 -0.000001295 -0.000001915 -0.000000954 38 1 -0.000001240 -0.000000699 -0.000000197 39 1 0.000001394 0.000001946 0.000000982 40 1 0.000001349 0.000000709 0.000000242 41 1 0.000001459 0.000001845 0.000000906 42 1 0.000001370 0.000001143 0.000000467 43 1 0.000000158 -0.000000815 -0.000000552 44 1 -0.000001827 -0.000001049 -0.000000276 45 1 -0.000001701 -0.000000635 -0.000000150 46 1 0.000002716 -0.000000427 -0.000000756 47 1 0.000002735 -0.000001926 -0.000001715 48 1 0.000002596 -0.000000969 -0.000001073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003135 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000219 RMS 0.000000041 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= 8.64D-12 DEPred=-1.04D-11 R=-8.31D-01 Trust test=-8.31D-01 RLast= 6.98D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00217 0.00271 0.00315 0.00429 0.00786 Eigenvalues --- 0.00867 0.00965 0.01507 0.01607 0.01656 Eigenvalues --- 0.01812 0.01902 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02155 0.02171 0.02181 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02289 0.02301 0.02434 Eigenvalues --- 0.02491 0.02582 0.02949 0.03387 0.04681 Eigenvalues --- 0.04795 0.04896 0.05258 0.05514 0.05561 Eigenvalues --- 0.05636 0.06073 0.06135 0.06747 0.07298 Eigenvalues --- 0.07366 0.08470 0.08505 0.09365 0.12744 Eigenvalues --- 0.15275 0.15747 0.15806 0.15936 0.15988 Eigenvalues --- 0.15998 0.16002 0.16004 0.16010 0.16020 Eigenvalues --- 0.16037 0.16102 0.16179 0.17102 0.18565 Eigenvalues --- 0.19344 0.20637 0.21378 0.22016 0.22115 Eigenvalues --- 0.22550 0.22964 0.23407 0.23698 0.23996 Eigenvalues --- 0.24388 0.24737 0.24959 0.24996 0.25067 Eigenvalues --- 0.25243 0.25439 0.25831 0.26077 0.27334 Eigenvalues --- 0.27975 0.29321 0.29742 0.30244 0.30634 Eigenvalues --- 0.31944 0.33665 0.34390 0.34458 0.34590 Eigenvalues --- 0.34604 0.34834 0.34893 0.34984 0.35301 Eigenvalues --- 0.35365 0.35390 0.35416 0.35429 0.35461 Eigenvalues --- 0.35657 0.35919 0.36021 0.36697 0.37224 Eigenvalues --- 0.41025 0.41425 0.42276 0.42315 0.42868 Eigenvalues --- 0.43054 0.43831 0.45376 0.46282 0.46575 Eigenvalues --- 0.46812 0.47008 0.47225 0.47395 0.47790 Eigenvalues --- 0.48316 0.48419 0.49530 0.51954 0.52369 Eigenvalues --- 0.53315 0.54209 0.54739 0.56161 0.59534 Eigenvalues --- 0.64216 0.67692 1.25963 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-3.21102066D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16905933D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003093 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 0.00000 0.00000 0.00000 0.00000 3.27922 R2 3.24077 0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56181 -0.00000 0.00000 0.00000 0.00000 2.56181 R4 2.54429 0.00000 0.00000 -0.00000 -0.00000 2.54428 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.84976 -0.00000 0.00000 -0.00000 -0.00000 1.84976 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54119 -0.00000 0.00000 0.00000 0.00000 2.54119 R9 2.72580 -0.00000 0.00000 -0.00000 -0.00000 2.72580 R10 2.49746 -0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49830 0.00000 0.00000 0.00000 0.00000 2.49830 R13 2.46475 -0.00000 0.00000 -0.00000 -0.00000 2.46475 R14 2.60059 -0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19841 -0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 -0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70029 0.00000 0.00000 -0.00000 -0.00000 2.70029 R33 2.65167 0.00000 0.00000 0.00000 0.00000 2.65167 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65140 0.00000 0.00000 0.00000 0.00000 2.65140 R38 2.05055 0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64971 0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 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 1.56443 -0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85047 -0.00000 0.00000 -0.00000 -0.00000 1.85047 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11243 -0.00000 0.00000 -0.00000 -0.00000 2.11243 A5 2.25108 -0.00000 0.00000 0.00000 0.00000 2.25108 A6 1.78642 0.00000 0.00000 0.00000 0.00000 1.78642 A7 1.78448 -0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96125 0.00000 0.00000 0.00000 0.00000 1.96125 A9 2.01067 -0.00000 0.00000 -0.00000 -0.00000 2.01067 A10 2.12146 0.00000 0.00000 -0.00000 -0.00000 2.12146 A11 2.15103 -0.00000 0.00000 0.00000 0.00000 2.15103 A12 1.92756 -0.00000 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 1.94258 -0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90267 0.00000 0.00000 0.00000 0.00000 1.90268 A17 1.86640 0.00000 0.00000 -0.00000 -0.00000 1.86640 A18 1.93475 0.00000 0.00000 0.00000 0.00000 1.93475 A19 1.91788 0.00000 0.00000 -0.00000 -0.00000 1.91787 A20 1.89779 -0.00000 0.00000 -0.00000 -0.00000 1.89779 A21 1.91674 -0.00000 0.00000 -0.00000 -0.00000 1.91674 A22 1.93029 -0.00000 0.00000 0.00000 0.00000 1.93029 A23 1.87349 0.00000 0.00000 -0.00000 -0.00000 1.87349 A24 1.91044 0.00000 0.00000 0.00000 0.00000 1.91044 A25 1.90219 0.00000 0.00000 0.00000 0.00000 1.90219 A26 1.93024 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A27 1.93973 -0.00000 0.00000 0.00000 0.00000 1.93973 A28 1.91418 0.00000 0.00000 0.00000 0.00000 1.91418 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91406 -0.00000 0.00000 -0.00000 -0.00000 1.91405 A31 1.90935 0.00000 0.00000 -0.00000 -0.00000 1.90935 A32 1.89582 -0.00000 0.00000 -0.00000 -0.00000 1.89582 A33 1.92139 -0.00000 0.00000 -0.00000 -0.00000 1.92139 A34 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A35 1.92829 0.00000 0.00000 0.00000 0.00000 1.92829 A36 1.89764 0.00000 0.00000 0.00000 0.00000 1.89764 A37 1.89452 0.00000 0.00000 0.00000 0.00000 1.89452 A38 1.89240 -0.00000 0.00000 0.00000 0.00000 1.89240 A39 1.98203 0.00000 0.00000 0.00000 0.00000 1.98203 A40 2.15582 -0.00000 0.00000 -0.00000 -0.00000 2.15581 A41 2.14534 0.00000 0.00000 0.00000 0.00000 2.14534 A42 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10815 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A44 2.24822 0.00000 0.00000 0.00000 0.00000 2.24822 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08372 0.00000 0.00000 0.00000 0.00000 2.08372 A47 2.20894 -0.00000 0.00000 0.00000 0.00000 2.20894 A48 2.11562 0.00000 0.00000 0.00000 0.00000 2.11562 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07813 -0.00000 0.00000 -0.00000 -0.00000 2.07813 A51 2.10696 0.00000 0.00000 0.00000 0.00000 2.10696 A52 2.09791 0.00000 0.00000 0.00000 0.00000 2.09791 A53 2.07814 -0.00000 0.00000 -0.00000 -0.00000 2.07814 A54 2.08860 -0.00000 0.00000 0.00000 0.00000 2.08860 A55 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A56 2.09302 -0.00000 0.00000 -0.00000 -0.00000 2.09302 A57 2.09247 0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09348 0.00000 0.00000 0.00000 0.00000 2.09348 A59 2.09722 -0.00000 0.00000 -0.00000 -0.00000 2.09722 A60 2.08824 0.00000 0.00000 0.00000 0.00000 2.08824 A61 2.09302 -0.00000 0.00000 0.00000 0.00000 2.09302 A62 2.10192 -0.00000 0.00000 -0.00000 -0.00000 2.10192 A63 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A64 2.08254 0.00000 0.00000 0.00000 0.00000 2.08254 A65 2.09345 -0.00000 0.00000 -0.00000 -0.00000 2.09345 A66 2.10013 -0.00000 0.00000 0.00000 0.00000 2.10013 A67 2.13671 0.00000 0.00000 -0.00000 -0.00000 2.13671 A68 2.04572 -0.00000 0.00000 -0.00000 -0.00000 2.04572 A69 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08747 0.00000 0.00000 0.00000 0.00000 2.08747 A71 2.10189 -0.00000 0.00000 -0.00000 -0.00000 2.10189 A72 2.07048 0.00000 0.00000 0.00000 0.00000 2.07048 A73 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A74 2.13573 -0.00000 0.00000 -0.00000 -0.00000 2.13573 A75 2.06327 -0.00000 0.00000 0.00000 0.00000 2.06327 A76 2.10042 0.00000 0.00000 -0.00000 -0.00000 2.10042 A77 2.11950 0.00000 0.00000 -0.00000 -0.00000 2.11950 A78 2.08233 -0.00000 0.00000 -0.00000 -0.00000 2.08233 A79 2.11929 -0.00000 0.00000 -0.00000 -0.00000 2.11929 A80 2.08156 0.00000 0.00000 0.00000 0.00000 2.08156 A81 2.08326 0.00000 0.00000 -0.00000 -0.00000 2.08326 A82 2.05437 -0.00000 0.00000 -0.00000 -0.00000 2.05437 A83 2.14550 0.00000 0.00000 0.00000 0.00000 2.14550 A84 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14206 0.00000 0.00000 0.00000 0.00000 3.14206 D1 0.00074 -0.00000 0.00000 -0.00000 -0.00000 0.00074 D2 3.14060 -0.00000 0.00000 -0.00001 -0.00001 3.14059 D3 0.00746 0.00000 0.00000 0.00000 0.00000 0.00746 D4 -3.10984 0.00000 0.00000 -0.00000 -0.00000 -3.10984 D5 1.28385 0.00000 0.00000 -0.00000 -0.00000 1.28385 D6 -0.82652 -0.00000 0.00000 -0.00000 -0.00000 -0.82652 D7 -2.93370 0.00000 0.00000 0.00000 0.00000 -2.93370 D8 0.00848 0.00000 0.00000 0.00000 0.00000 0.00848 D9 3.06138 -0.00000 0.00000 0.00000 0.00000 3.06138 D10 -0.01004 -0.00000 0.00000 -0.00000 -0.00000 -0.01004 D11 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D12 -3.05385 0.00000 0.00000 -0.00000 -0.00000 -3.05385 D13 0.09595 0.00000 0.00000 -0.00000 -0.00000 0.09595 D14 -1.55451 -0.00000 0.00000 -0.00002 -0.00002 -1.55453 D15 2.58923 -0.00000 0.00000 -0.00003 -0.00003 2.58920 D16 0.54034 -0.00000 0.00000 -0.00003 -0.00003 0.54031 D17 1.47965 -0.00000 0.00000 -0.00002 -0.00002 1.47962 D18 -0.65980 -0.00000 0.00000 -0.00002 -0.00002 -0.65983 D19 -2.70869 -0.00000 0.00000 -0.00003 -0.00003 -2.70872 D20 -0.00450 -0.00000 0.00000 0.00000 0.00000 -0.00450 D21 3.12921 -0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D23 -3.13479 -0.00000 0.00000 -0.00000 -0.00000 -3.13479 D24 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D25 3.13966 0.00000 0.00000 0.00000 0.00000 3.13966 D26 -0.00881 0.00000 0.00000 0.00000 0.00000 -0.00881 D27 3.13451 0.00000 0.00000 0.00001 0.00001 3.13451 D28 0.01492 0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13811 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000180 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.540132D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995445 7.984293 6.706312 2 9 0 -2.014302 10.796750 2.824215 3 9 0 2.463712 9.476335 0.054258 4 8 0 1.049212 8.394201 4.507363 5 7 0 1.083047 11.160029 5.095515 6 7 0 2.108689 10.875570 5.924573 7 7 0 2.700895 12.490015 4.453939 8 7 0 -0.529430 7.361506 6.476604 9 7 0 3.814992 4.264249 11.912598 10 6 0 3.051111 11.699970 5.501692 11 6 0 1.454102 12.114973 4.224469 12 6 0 -0.144465 10.404114 5.144605 13 6 0 -0.084092 9.167667 4.204839 14 6 0 -1.387656 8.322026 4.372605 15 6 0 -1.376634 7.099762 3.447386 16 6 0 -1.519683 7.874244 5.800090 17 6 0 -2.201418 7.296712 8.061956 18 6 0 -0.888168 7.035722 7.764633 19 6 0 3.016092 4.736469 11.211063 20 6 0 0.111763 6.450628 8.664182 21 6 0 -0.089875 6.417268 10.052420 22 6 0 0.857251 5.852817 10.892008 23 6 0 2.034533 5.316031 10.349381 24 6 0 2.251875 5.351082 8.964604 25 6 0 1.295169 5.914840 8.134207 26 6 0 0.062852 9.644523 2.768856 27 6 0 1.203636 9.323502 2.033378 28 6 0 1.350552 9.800480 0.738756 29 6 0 0.394161 10.599677 0.128418 30 6 0 -0.749354 10.926289 0.851617 31 6 0 -0.894021 10.448228 2.145029 32 1 0 4.024366 11.736111 5.972300 33 1 0 0.792837 12.501715 3.462240 34 1 0 0.850013 7.941972 5.352322 35 1 0 -2.242501 8.956753 4.125406 36 1 0 -2.739552 7.104400 8.979623 37 1 0 -0.985714 6.851797 10.484650 38 1 0 0.697453 5.832350 11.965089 39 1 0 3.163858 4.934724 8.549082 40 1 0 1.454597 5.937119 7.061524 41 1 0 1.972593 8.706119 2.481028 42 1 0 0.543367 10.955645 -0.885239 43 1 0 -1.529831 11.547844 0.425534 44 1 0 -0.974917 11.057103 4.874120 45 1 0 -0.276428 10.078956 6.177751 46 1 0 -0.498377 6.482910 3.651085 47 1 0 -2.273736 6.494767 3.601392 48 1 0 -1.346484 7.412757 2.400484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893182 0.000000 3 F 8.733750 5.428514 0.000000 4 O 4.621974 4.241504 4.796036 0.000000 5 N 5.414245 3.858024 5.491387 2.827875 0.000000 6 N 5.918005 5.159215 6.045204 3.047650 1.349146 7 N 7.604143 5.268418 5.338138 4.416628 2.190415 8 N 2.553793 5.229311 7.394452 2.726991 4.351581 9 N 9.344849 12.619547 13.023518 8.918719 10.074122 10 C 7.198486 5.800267 5.913047 3.990538 2.080815 11 C 6.559003 3.965886 5.037100 3.753413 1.344738 12 C 4.052474 3.005772 5.794393 2.422952 1.442429 13 C 4.016679 2.878497 4.879949 1.405044 2.474879 14 C 2.853986 2.985709 5.900303 2.441658 3.831609 15 C 3.744801 3.802984 5.648864 2.946837 5.025149 16 C 1.735287 4.200182 7.172776 2.922451 4.250531 17 C 1.714940 6.302318 9.520368 4.940264 5.874751 18 C 2.541741 6.310408 8.754517 4.026005 5.293372 19 C 8.184114 11.505264 12.134485 7.885887 9.077374 20 C 3.979966 7.583809 9.424295 4.683527 5.988091 21 C 4.700462 8.667770 10.762989 5.996119 6.959916 22 C 6.075073 9.888255 11.539819 6.874531 7.862367 23 C 6.759604 10.151821 11.112239 6.676463 7.915854 24 C 6.290314 9.249863 9.821244 5.529373 7.076714 25 C 4.973016 7.936099 8.907036 4.400195 6.065529 26 C 5.254817 2.375976 3.627872 2.357673 2.958192 27 C 6.423556 3.626432 2.351183 2.647273 3.572683 28 C 7.602496 4.082149 1.346377 4.033711 4.571792 29 C 7.848461 3.620339 2.355936 4.946552 5.045851 30 C 6.926595 2.346916 3.614131 4.796957 4.628499 31 C 5.593948 1.355652 4.073115 3.684536 3.622268 32 H 7.993288 6.874471 6.524220 4.708072 3.122816 33 H 6.729203 3.345745 4.853770 4.246137 2.133525 34 H 4.077085 4.769213 5.746979 0.978850 3.236687 35 H 2.858964 2.265119 6.244409 3.361209 4.105460 36 H 2.451048 7.214464 10.600102 6.001619 6.793135 37 H 4.426896 8.677725 11.295123 6.499838 7.203013 38 H 6.776658 10.749627 12.580389 7.893319 8.701947 39 H 7.115665 9.692822 9.658077 5.724963 7.416962 40 H 4.911209 7.321480 7.914931 3.567257 5.593034 41 H 6.561665 4.514848 2.592999 2.248546 3.694389 42 H 8.887281 4.508544 2.599758 5.991414 6.008532 43 H 7.368520 2.559790 4.514131 5.766997 5.365283 44 H 4.108724 2.313053 6.128137 3.364916 2.072396 45 H 3.472757 3.844690 6.735627 2.717704 2.046490 46 H 4.221837 4.646608 5.538206 2.604089 5.144193 47 H 3.518533 4.379312 6.626863 3.933271 5.938440 48 H 4.646060 3.475189 4.927547 3.337894 5.216116 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428663 6.389662 0.000000 9 N 9.081711 11.159572 7.616891 0.000000 10 C 1.321598 1.358164 5.709027 9.847496 0.000000 11 C 2.203397 1.322046 5.621562 11.238994 2.086615 12 C 2.430499 3.595007 3.343633 9.958965 3.466765 13 C 3.268441 4.342373 2.936232 9.932568 4.233661 14 C 4.599306 5.839092 2.466975 10.019212 5.691045 15 C 5.704442 6.833317 3.156331 10.327290 6.707235 16 C 4.710471 6.397714 1.304290 8.879953 5.968030 17 C 5.996137 8.001303 2.305012 7.760185 7.316604 18 C 5.206862 7.320614 1.376171 6.856121 6.511070 19 C 8.152234 10.289585 6.471217 1.163350 9.004915 20 C 5.574342 7.804098 2.454857 5.389468 6.796815 21 C 6.461367 8.718351 3.724413 4.831536 7.647344 22 C 7.174229 9.428688 4.867733 3.509043 8.249711 23 C 7.105836 9.309475 5.075064 2.592283 8.080111 24 C 6.307318 8.456482 4.238822 3.509303 7.275913 25 C 5.491187 7.665074 2.858260 4.832205 6.594027 26 C 3.957206 4.230319 4.394356 11.253174 4.541250 27 C 4.285958 4.257665 5.157054 11.402378 4.592381 28 C 5.350073 4.781172 6.511975 12.711336 5.402362 29 C 6.050713 5.254001 7.185975 13.809656 6.094431 30 C 5.822875 5.227445 6.663072 13.695304 6.055189 31 C 4.846013 4.735333 5.331352 12.482860 5.328988 32 H 2.100625 2.150666 6.334710 9.547760 1.081667 33 H 3.230928 2.150416 6.103812 12.181864 3.146738 34 H 3.243105 4.991748 1.871848 8.084180 4.357716 35 H 5.084458 6.085149 3.317763 10.924887 6.118964 36 H 6.860066 8.892982 3.349007 7.722102 8.169887 37 H 6.823517 9.041574 4.066009 5.637484 8.039316 38 H 7.994591 10.235021 5.828124 3.490092 9.041248 39 H 6.579900 8.606216 4.881067 3.490953 7.420772 40 H 5.109676 7.161928 2.511449 5.648263 6.179999 41 H 4.072228 4.329050 4.902319 10.586744 4.387568 42 H 6.987860 5.959533 8.262292 14.807530 6.901861 43 H 6.627987 5.917328 7.425744 14.614053 6.839265 44 H 3.262673 3.967542 4.052635 10.891569 4.125049 45 H 2.527346 4.201093 2.745516 9.134496 3.762613 46 H 5.591154 6.853118 2.959131 9.580199 6.575814 47 H 6.617723 7.836887 3.472850 10.541535 7.685003 48 H 6.028972 6.810030 4.157519 11.270947 6.880155 11 12 13 14 15 11 C 0.000000 12 C 2.515771 0.000000 13 C 3.324611 1.554222 0.000000 14 C 4.741727 2.544916 1.562860 0.000000 15 C 5.811132 3.913762 2.553552 1.532997 0.000000 16 C 5.413849 2.953156 2.505732 1.501884 2.481028 17 C 7.162735 4.732646 4.781306 3.914689 4.691834 18 C 6.619500 4.331710 4.226566 3.661956 4.345263 19 C 10.280789 8.883313 8.850640 8.888967 9.227994 20 C 7.321047 5.299352 5.225552 4.916098 5.463667 21 C 8.295343 6.323336 6.462115 6.129652 6.763728 22 C 9.166619 7.399350 7.522805 7.323880 7.871944 23 C 9.169354 7.597784 7.555069 7.514601 7.902865 24 C 8.297924 6.772590 6.532873 6.569563 6.831080 25 C 7.331640 5.582459 5.284238 5.209774 5.523482 26 C 3.187085 2.502827 1.520208 2.534755 3.001388 27 C 3.557517 3.558769 2.529382 3.631767 3.688120 28 C 4.185426 4.691583 3.804259 4.784189 4.697669 29 C 4.494133 5.048811 4.347020 5.135726 5.138158 30 C 4.200515 4.366727 3.844402 4.425717 4.666241 31 C 3.551872 3.092125 2.557076 3.118734 3.625089 32 H 3.131246 4.454037 5.157543 6.595831 7.552597 33 H 1.080664 2.847598 3.526518 4.801365 5.821332 34 H 4.364735 2.663509 1.921354 2.472135 3.048944 35 H 4.863028 2.745063 2.170143 1.093044 2.158205 36 H 8.081093 5.685944 5.840128 4.953267 5.697649 37 H 8.534845 6.468596 6.753680 6.299224 7.052473 38 H 9.998053 8.254021 8.482726 8.257844 8.857733 39 H 8.554620 7.242216 6.880366 7.045073 7.164548 40 H 6.798144 5.117189 4.578718 4.582191 4.735990 41 H 3.863768 3.802600 2.722959 3.875159 3.838170 42 H 5.318138 6.093957 5.431341 6.189485 6.109491 43 H 4.863887 5.049454 4.694523 5.099557 5.379637 44 H 2.727869 1.090508 2.193507 2.811141 4.225812 45 H 3.309895 1.091115 2.181701 2.753213 4.188190 46 H 5.988412 4.210903 2.772399 2.166508 1.092399 47 H 6.772866 4.711507 3.507575 2.172276 1.092945 48 H 5.768972 4.233588 2.815855 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726416 6.610154 5.692776 0.000000 20 C 3.590448 2.535615 1.466761 4.226118 0.000000 21 C 4.716931 3.032158 2.500746 3.716796 1.403203 22 C 5.971901 4.410157 3.771768 2.451249 2.424117 23 C 6.314503 5.205640 4.263853 1.428932 2.797186 24 C 5.532192 4.942881 3.760029 2.451194 2.424734 25 C 4.148584 3.760440 2.481919 3.717147 1.402993 26 C 3.850544 6.217398 5.715599 10.202034 6.705090 27 C 4.868772 7.214293 6.515893 10.419010 7.308430 28 C 6.129090 8.515550 7.875195 11.751061 8.693013 29 C 6.577131 8.977061 8.523961 12.809244 9.494925 30 C 5.864792 8.201909 7.933825 12.641621 9.044846 31 C 4.514014 6.830180 6.574586 11.406408 7.713090 32 H 6.758710 7.926873 7.031295 8.800924 7.105704 33 H 5.676863 7.564059 7.156356 11.193130 8.008727 34 H 2.412580 4.131550 3.108344 7.020825 3.706418 35 H 2.121051 4.272452 4.332268 9.781111 5.694181 36 H 3.491442 1.081058 2.215523 6.611646 2.942265 37 H 4.824481 2.746877 2.727973 4.584402 2.163215 38 H 6.862378 5.077623 4.648240 2.673125 3.409001 39 H 6.175215 5.882386 4.631249 2.673440 3.409764 40 H 3.766963 4.026885 2.681388 4.593310 2.152999 41 H 4.889190 7.110242 6.236237 9.646788 6.839686 42 H 7.644923 10.048579 9.603925 13.824364 10.567540 43 H 6.510092 8.765734 8.639060 13.542078 9.826076 44 H 3.359283 5.080073 4.953191 9.799766 6.063420 45 H 2.559115 3.872557 3.486215 8.044693 4.415631 46 H 2.756284 4.797750 4.168791 8.517912 5.050194 47 H 2.702929 4.532656 4.420973 9.432973 5.596820 48 H 3.435155 5.726835 5.396879 10.189254 6.502775 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411228 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418744 2.793043 2.410856 1.386604 0.000000 26 C 7.967987 8.999651 8.949175 7.849380 6.649521 27 C 8.626958 9.520555 9.268555 8.057346 6.989096 28 C 10.013256 10.904857 10.627428 9.395430 8.354277 29 C 10.780197 11.772935 11.622211 10.443995 9.319450 30 C 10.267471 11.363572 11.376843 10.291301 9.073633 31 C 8.911909 10.034660 10.110750 9.076572 7.823963 32 H 7.865396 8.297427 8.020954 7.270778 6.783034 33 H 9.012777 9.970629 10.030382 9.139822 8.091138 34 H 5.029814 5.920535 5.767950 4.661170 3.470779 35 H 6.797961 8.064104 8.383658 7.524501 6.151326 36 H 2.940039 4.261534 5.278862 5.290435 4.290543 37 H 1.085433 2.135515 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878755 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395891 2.144949 1.084694 41 H 8.174264 8.951531 8.567818 7.305548 6.341022 42 H 11.858763 12.839039 12.658811 11.460783 10.359793 43 H 11.003328 12.152307 12.248384 11.207894 9.956656 44 H 7.009006 8.164338 8.484997 7.726767 6.498024 45 H 5.334400 6.431928 6.740066 6.042488 4.861841 46 H 6.414692 7.393627 7.255647 6.089205 4.861882 47 H 6.811095 7.960419 8.092339 7.110079 5.798259 48 H 7.818068 8.910435 8.888897 7.764430 6.488271 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382779 2.726772 2.397722 1.386502 32 H 5.507303 5.412237 6.187562 6.972863 7.047383 33 H 3.029390 3.508766 3.876219 3.858893 3.416968 34 H 3.192586 3.612349 4.998958 5.878807 5.632094 35 H 2.761867 4.048079 5.009122 5.062321 4.101982 36 H 7.271817 8.289962 9.586954 10.019029 9.199577 37 H 8.272381 9.073400 10.446785 11.099648 10.461963 38 H 9.975274 10.539604 11.924896 12.764253 12.310594 39 H 8.075238 8.096805 9.378958 10.520004 10.510141 40 H 5.840274 6.067357 7.410383 8.422109 8.265118 41 H 2.147221 1.082981 2.149436 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383489 2.165420 1.084906 44 H 2.739431 3.977598 4.907967 4.960373 4.030946 45 H 3.453173 4.465101 5.683948 6.108622 5.413810 46 H 3.330031 3.685483 4.786070 5.491227 5.257721 47 H 4.009205 4.748950 5.679603 6.002458 5.433543 48 H 2.665090 3.207620 3.966934 4.283525 3.885931 31 32 33 34 35 31 C 0.000000 32 H 6.363739 0.000000 33 H 2.966031 4.162851 0.000000 34 H 4.428285 4.985617 4.936287 0.000000 35 H 2.822196 7.099962 4.713790 3.478325 0.000000 36 H 7.829358 8.731972 8.488244 5.171442 5.219357 37 H 9.082511 8.325787 9.186896 5.558701 6.815448 38 H 10.966891 9.046340 10.806848 6.942799 8.936769 39 H 9.374273 7.323876 9.421096 4.961521 8.060666 40 H 7.073757 6.435716 7.515763 2.703022 5.604240 41 H 3.371248 5.057628 4.094038 3.176230 4.531425 42 H 3.392061 7.729962 4.620946 6.934222 6.071507 43 H 2.137773 7.851825 3.940335 6.552802 4.572823 44 H 2.797358 5.163321 2.684262 3.641852 2.564919 45 H 4.096416 4.613588 3.793031 2.552822 3.055634 46 H 4.260103 7.310224 6.158645 2.615575 3.063796 47 H 4.433335 8.529888 6.745862 3.862379 2.517328 48 H 3.079620 7.765004 5.621522 3.717260 2.482363 36 37 38 39 40 36 H 0.000000 37 H 2.324836 0.000000 38 H 4.726958 2.462524 0.000000 39 H 6.304214 4.963924 4.307899 0.000000 40 H 4.757367 4.302272 4.962781 2.477740 0.000000 41 H 8.185447 8.732013 9.991593 7.243190 5.377418 42 H 11.087161 12.184171 13.834841 11.494559 9.442827 43 H 9.714940 11.114618 13.068627 11.478506 9.188221 44 H 5.965983 7.011616 8.965306 8.253383 6.074661 45 H 4.771316 5.428354 7.243990 6.627360 4.575185 46 H 5.813986 6.860845 8.424720 6.308663 3.967757 47 H 5.432679 7.011826 8.900460 7.515371 5.117026 48 H 6.732072 8.111632 9.907423 8.018048 5.634612 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465627 5.956987 4.509842 0.000000 45 H 4.539662 7.164249 6.067672 1.773164 0.000000 46 H 3.523831 6.455139 6.092752 4.758797 4.400551 47 H 4.916971 6.925703 6.014404 4.911382 4.844923 48 H 3.563081 5.188407 4.586174 4.420203 4.745670 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327056 0.0737502 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8658722600 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8114658249 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= -0.000028 -0.000008 0.000013 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 745. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2089 302. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 745. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2034 993. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000166 -0.000003066 -0.000001864 2 9 -0.000000367 -0.000001644 -0.000000959 3 9 0.000002250 0.000002614 0.000001200 4 8 0.000000683 0.000000739 0.000000108 5 7 -0.000002178 0.000001020 0.000000572 6 7 -0.000001903 0.000001372 0.000001403 7 7 -0.000002951 0.000002055 0.000001754 8 7 0.000000258 -0.000000827 -0.000000644 9 7 0.000000036 0.000002024 0.000001139 10 6 -0.000002683 0.000002242 0.000002121 11 6 -0.000002452 0.000001172 0.000001308 12 6 -0.000001544 -0.000000684 -0.000000116 13 6 0.000000257 -0.000000018 -0.000000222 14 6 0.000000747 -0.000001372 -0.000000870 15 6 0.000002324 -0.000000969 -0.000000978 16 6 0.000000367 -0.000001700 -0.000001211 17 6 -0.000000475 -0.000002458 -0.000001685 18 6 0.000000091 -0.000001468 -0.000000732 19 6 0.000000321 0.000001289 0.000001053 20 6 0.000000042 -0.000000687 -0.000000309 21 6 -0.000000712 -0.000000994 -0.000000755 22 6 -0.000000472 -0.000000457 -0.000000183 23 6 -0.000000190 0.000000818 0.000000469 24 6 0.000000751 0.000001106 0.000000484 25 6 0.000000741 0.000000370 0.000000159 26 6 0.000000423 0.000000195 0.000000102 27 6 0.000001372 0.000001252 0.000000456 28 6 0.000001163 0.000001607 0.000001033 29 6 0.000001230 0.000000877 0.000000235 30 6 0.000000591 -0.000000252 -0.000000285 31 6 -0.000000123 -0.000000489 -0.000000204 32 1 -0.000002982 0.000003091 0.000002457 33 1 -0.000002257 0.000000698 0.000000917 34 1 0.000000616 0.000000289 0.000000440 35 1 0.000000305 -0.000001934 -0.000001351 36 1 -0.000000601 -0.000003168 -0.000001852 37 1 -0.000001296 -0.000001848 -0.000000959 38 1 -0.000001213 -0.000000668 -0.000000213 39 1 0.000001374 0.000001898 0.000001007 40 1 0.000001313 0.000000703 0.000000175 41 1 0.000001432 0.000001853 0.000000907 42 1 0.000001340 0.000001140 0.000000525 43 1 0.000000122 -0.000000817 -0.000000546 44 1 -0.000001876 -0.000000965 -0.000000471 45 1 -0.000001721 -0.000000547 0.000000001 46 1 0.000002708 -0.000000441 -0.000000769 47 1 0.000002704 -0.000001986 -0.000001746 48 1 0.000002603 -0.000000967 -0.000001106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003168 RMS 0.000001349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000367 RMS 0.000000072 Search for a local minimum. Step number 70 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 70 DE= -2.05D-11 DEPred=-1.54D-11 R= 1.33D+00 Trust test= 1.33D+00 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00233 0.00304 0.00322 0.00460 0.00681 Eigenvalues --- 0.00875 0.00969 0.01509 0.01611 0.01656 Eigenvalues --- 0.01811 0.01903 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02157 0.02171 0.02181 0.02193 Eigenvalues --- 0.02197 0.02205 0.02216 0.02226 0.02236 Eigenvalues --- 0.02239 0.02242 0.02289 0.02305 0.02432 Eigenvalues --- 0.02493 0.02611 0.02945 0.03387 0.04684 Eigenvalues --- 0.04802 0.04906 0.05255 0.05500 0.05552 Eigenvalues --- 0.05636 0.06065 0.06181 0.06713 0.07265 Eigenvalues --- 0.07314 0.08461 0.08503 0.09360 0.12718 Eigenvalues --- 0.15021 0.15727 0.15789 0.15915 0.15988 Eigenvalues --- 0.15998 0.16002 0.16004 0.16010 0.16019 Eigenvalues --- 0.16033 0.16107 0.16153 0.16996 0.18543 Eigenvalues --- 0.19294 0.20672 0.21331 0.22014 0.22173 Eigenvalues --- 0.22603 0.22964 0.23380 0.23698 0.23987 Eigenvalues --- 0.24380 0.24736 0.24959 0.24995 0.25067 Eigenvalues --- 0.25244 0.25460 0.25837 0.26057 0.27242 Eigenvalues --- 0.27964 0.29317 0.29745 0.30253 0.30621 Eigenvalues --- 0.31918 0.33692 0.34391 0.34459 0.34591 Eigenvalues --- 0.34605 0.34837 0.34890 0.34977 0.35301 Eigenvalues --- 0.35364 0.35390 0.35420 0.35430 0.35458 Eigenvalues --- 0.35657 0.35921 0.36014 0.36718 0.37216 Eigenvalues --- 0.41028 0.41438 0.42134 0.42306 0.42897 Eigenvalues --- 0.42988 0.43774 0.45376 0.46284 0.46549 Eigenvalues --- 0.46817 0.46998 0.47213 0.47332 0.47783 Eigenvalues --- 0.48237 0.48374 0.49543 0.51901 0.52261 Eigenvalues --- 0.53184 0.54184 0.54818 0.56143 0.59485 Eigenvalues --- 0.63920 0.67597 1.25939 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-7.86955671D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32626390D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003370 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 -0.00000 0.00000 -0.00000 -0.00000 3.27922 R2 3.24077 -0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R4 2.54428 0.00000 0.00000 0.00000 0.00000 2.54429 R5 2.65515 0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.84976 0.00000 0.00000 0.00000 0.00000 1.84976 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54119 -0.00000 0.00000 -0.00000 -0.00000 2.54119 R9 2.72580 0.00000 0.00000 0.00000 0.00000 2.72580 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49830 -0.00000 0.00000 -0.00000 -0.00000 2.49830 R13 2.46475 -0.00000 0.00000 0.00000 0.00000 2.46475 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R26 2.06433 0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70029 0.00000 0.00000 0.00000 0.00000 2.70029 R33 2.65167 -0.00000 0.00000 -0.00000 -0.00000 2.65167 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65140 -0.00000 0.00000 -0.00000 -0.00000 2.65140 R38 2.05055 -0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64971 0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 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 1.56443 0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85047 0.00000 0.00000 0.00000 0.00000 1.85047 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11243 0.00000 0.00000 0.00000 0.00000 2.11243 A5 2.25108 -0.00000 0.00000 -0.00000 -0.00000 2.25108 A6 1.78642 -0.00000 0.00000 -0.00000 -0.00000 1.78642 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96125 0.00000 0.00000 -0.00000 -0.00000 1.96125 A9 2.01067 -0.00000 0.00000 -0.00000 -0.00000 2.01067 A10 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15103 -0.00000 0.00000 -0.00000 -0.00000 2.15103 A12 1.92756 0.00000 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 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90268 -0.00000 0.00000 -0.00000 -0.00000 1.90267 A17 1.86640 -0.00000 0.00000 0.00000 0.00000 1.86640 A18 1.93475 -0.00000 0.00000 -0.00000 -0.00000 1.93475 A19 1.91787 -0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89779 0.00000 0.00000 0.00000 0.00000 1.89779 A21 1.91674 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000198 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.607043D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995440 7.984300 6.706314 2 9 0 -2.014304 10.796734 2.824211 3 9 0 2.463738 9.476362 0.054277 4 8 0 1.049215 8.394195 4.507367 5 7 0 1.083034 11.160036 5.095511 6 7 0 2.108694 10.875574 5.924546 7 7 0 2.700855 12.490052 4.453931 8 7 0 -0.529431 7.361496 6.476602 9 7 0 3.814984 4.264227 11.912593 10 6 0 3.051099 11.699992 5.501663 11 6 0 1.454063 12.115000 4.224477 12 6 0 -0.144470 10.404107 5.144607 13 6 0 -0.084089 9.167660 4.204841 14 6 0 -1.387652 8.322016 4.372603 15 6 0 -1.376623 7.099752 3.447386 16 6 0 -1.519682 7.874236 5.800089 17 6 0 -2.201414 7.296722 8.061959 18 6 0 -0.888167 7.035721 7.764633 19 6 0 3.016085 4.736451 11.211059 20 6 0 0.111763 6.450624 8.664182 21 6 0 -0.089851 6.417314 10.052425 22 6 0 0.857274 5.852859 10.892012 23 6 0 2.034527 5.316018 10.349379 24 6 0 2.251845 5.351019 8.964597 25 6 0 1.295141 5.914783 8.134200 26 6 0 0.062858 9.644520 2.768860 27 6 0 1.203650 9.323511 2.033388 28 6 0 1.350571 9.800496 0.738770 29 6 0 0.394178 10.599687 0.128429 30 6 0 -0.749345 10.926288 0.851621 31 6 0 -0.894016 10.448221 2.145030 32 1 0 4.024362 11.736137 5.972254 33 1 0 0.792779 12.501748 3.462266 34 1 0 0.850016 7.941963 5.352325 35 1 0 -2.242498 8.956741 4.125401 36 1 0 -2.739545 7.104416 8.979630 37 1 0 -0.985667 6.851887 10.484657 38 1 0 0.697496 5.832431 11.965097 39 1 0 3.163806 4.934619 8.549070 40 1 0 1.454549 5.937026 7.061514 41 1 0 1.972609 8.706132 2.481041 42 1 0 0.543387 10.955661 -0.885226 43 1 0 -1.529823 11.547839 0.425536 44 1 0 -0.974928 11.057088 4.874121 45 1 0 -0.276428 10.078950 6.177754 46 1 0 -0.498367 6.482901 3.651089 47 1 0 -2.273725 6.494756 3.601386 48 1 0 -1.346467 7.412746 2.400483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893172 0.000000 3 F 8.733754 5.428514 0.000000 4 O 4.621971 4.241504 4.796036 0.000000 5 N 5.414234 3.858017 5.491370 2.827885 0.000000 6 N 5.918007 5.159206 6.045155 3.047643 1.349147 7 N 7.604131 5.268400 5.338118 4.416652 2.190415 8 N 2.553793 5.229309 7.394455 2.726991 4.351593 9 N 9.344847 12.619545 13.023512 8.918715 10.074142 10 C 7.198485 5.800252 5.912997 3.990546 2.080815 11 C 6.558984 3.965871 5.037104 3.753441 1.344738 12 C 4.052459 3.005773 5.794386 2.422954 1.442429 13 C 4.016674 2.878498 4.879949 1.405044 2.474880 14 C 2.853987 2.985706 5.900310 2.441658 3.831611 15 C 3.744810 3.802980 5.648878 2.946834 5.025150 16 C 1.735287 4.200178 7.172781 2.922451 4.250534 17 C 1.714940 6.302310 9.520370 4.940260 5.874743 18 C 2.541740 6.310402 8.754518 4.026001 5.293375 19 C 8.184113 11.505263 12.134481 7.885884 9.077393 20 C 3.979965 7.583805 9.424295 4.683524 5.988100 21 C 4.700463 8.667751 10.762971 5.996099 6.959889 22 C 6.075074 9.888239 11.539801 6.874513 7.862348 23 C 6.759602 10.151819 11.112236 6.676460 7.915871 24 C 6.290311 9.249874 9.821259 5.529388 7.076766 25 C 4.973012 7.936111 8.907054 4.400214 6.065583 26 C 5.254813 2.375976 3.627872 2.357673 2.958184 27 C 6.423556 3.626432 2.351183 2.647273 3.572671 28 C 7.602497 4.082148 1.346378 4.033711 4.571775 29 C 7.848460 3.620339 2.355936 4.946552 5.045832 30 C 6.926591 2.346916 3.614131 4.796957 4.628483 31 C 5.593942 1.355652 4.073115 3.684536 3.622257 32 H 7.993293 6.874455 6.524154 4.708075 3.122816 33 H 6.729174 3.345729 4.853808 4.246173 2.133525 34 H 4.077083 4.769214 5.746981 0.978850 3.236702 35 H 2.858964 2.265115 6.244414 3.361210 4.105458 36 H 2.451050 7.214456 10.600104 6.001614 6.793124 37 H 4.426898 8.677692 11.295091 6.499804 7.202955 38 H 6.776661 10.749603 12.580360 7.893293 8.701909 39 H 7.115661 9.692844 9.658107 5.724992 7.417041 40 H 4.911202 7.321505 7.914968 3.567302 5.593123 41 H 6.561667 4.514848 2.592999 2.248546 3.694380 42 H 8.887281 4.508544 2.599758 5.991414 6.008512 43 H 7.368515 2.559790 4.514131 5.766997 5.365267 44 H 4.108701 2.313053 6.128132 3.364916 2.072394 45 H 3.472746 3.844694 6.735620 2.717705 2.046492 46 H 4.221844 4.646606 5.538224 2.604087 5.144198 47 H 3.518550 4.379306 6.626877 3.933269 5.938441 48 H 4.646070 3.475187 4.927560 3.337888 5.216112 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428681 6.389682 0.000000 9 N 9.081742 11.159620 7.616889 0.000000 10 C 1.321598 1.358164 5.709049 9.847544 0.000000 11 C 2.203397 1.322046 5.621576 11.239026 2.086615 12 C 2.430501 3.595007 3.343634 9.958968 3.466766 13 C 3.268433 4.342378 2.936232 9.932566 4.233657 14 C 4.599307 5.839095 2.466973 10.019208 5.691046 15 C 5.704436 6.833322 3.156327 10.327280 6.707233 16 C 4.710481 6.397721 1.304290 8.879951 5.968040 17 C 5.996145 8.001300 2.305012 7.760184 7.316611 18 C 5.206877 7.320626 1.376170 6.856120 6.511089 19 C 8.152264 10.289631 6.471215 1.163350 9.004962 20 C 5.574363 7.804122 2.454857 5.389467 6.796844 21 C 6.461352 8.718333 3.724408 4.831537 7.647332 22 C 7.174221 9.428681 4.867728 3.509044 8.249709 23 C 7.105864 9.309515 5.075062 2.592283 8.080154 24 C 6.307385 8.456566 4.238823 3.509302 7.275999 25 C 5.491255 7.665154 2.858263 4.832204 6.594109 26 C 3.957183 4.230313 4.394356 11.253171 4.541229 27 C 4.285921 4.257656 5.157056 11.402373 4.592349 28 C 5.350030 4.781151 6.511977 12.711331 5.402318 29 C 6.050674 5.253971 7.185976 13.809652 6.094387 30 C 5.822846 5.227416 6.663072 13.695301 6.055154 31 C 4.845992 4.735314 5.331351 12.482858 5.328963 32 H 2.100625 2.150666 6.334736 9.547821 1.081667 33 H 3.230928 2.150416 6.103823 12.181892 3.146738 34 H 3.243112 4.991777 1.871848 8.084175 4.357734 35 H 5.084458 6.085143 3.317764 10.924886 6.118962 36 H 6.860073 8.892974 3.349006 7.722098 8.169892 37 H 6.823470 9.041516 4.066000 5.637486 8.039268 38 H 7.994562 10.234989 5.828118 3.490093 9.041222 39 H 6.579995 8.606339 4.881071 3.490951 7.420894 40 H 5.109780 7.162048 2.511456 5.648263 6.180120 41 H 4.072189 4.329052 4.902322 10.586739 4.387539 42 H 6.987818 5.959498 8.262293 14.807526 6.901812 43 H 6.627961 5.917294 7.425743 14.614050 6.839230 44 H 3.262678 3.967535 4.052630 10.891570 4.125049 45 H 2.527356 4.201094 2.745520 9.134497 3.762620 46 H 5.591149 6.853134 2.959125 9.580185 6.575817 47 H 6.617722 7.836891 3.472848 10.541528 7.685004 48 H 6.028958 6.810029 4.157514 11.270935 6.880144 11 12 13 14 15 11 C 0.000000 12 C 2.515770 0.000000 13 C 3.324622 1.554222 0.000000 14 C 4.741731 2.544915 1.562861 0.000000 15 C 5.811141 3.913760 2.553551 1.532996 0.000000 16 C 5.413851 2.953153 2.505731 1.501884 2.481028 17 C 7.162722 4.732633 4.781301 3.914689 4.691840 18 C 6.619504 4.331703 4.226562 3.661955 4.345263 19 C 10.280819 8.883315 8.850638 8.888963 9.227985 20 C 7.321060 5.299349 5.225549 4.916097 5.463664 21 C 8.295317 6.323305 6.462095 6.129646 6.763730 22 C 9.166603 7.399326 7.522788 7.323874 7.871944 23 C 9.169380 7.597785 7.555066 7.514598 7.902857 24 C 8.297990 6.772617 6.532887 6.569564 6.831066 25 C 7.331704 5.582488 5.284255 5.209776 5.523468 26 C 3.187090 2.502824 1.520208 2.534756 3.001391 27 C 3.557526 3.558763 2.529382 3.631772 3.688130 28 C 4.185427 4.691577 3.804258 4.784194 4.697680 29 C 4.494123 5.048805 4.347020 5.135730 5.138167 30 C 4.200500 4.366724 3.844402 4.425718 4.666246 31 C 3.551862 3.092123 2.557076 3.118734 3.625090 32 H 3.131246 4.454039 5.157537 6.595832 7.552593 33 H 1.080664 2.847596 3.526536 4.801370 5.821347 34 H 4.364762 2.663513 1.921355 2.472135 3.048939 35 H 4.863022 2.745063 2.170144 1.093044 2.158205 36 H 8.081076 5.685929 5.840123 4.953268 5.697657 37 H 8.534782 6.468541 6.753646 6.299213 7.052480 38 H 9.998014 8.253982 8.482700 8.257836 8.857735 39 H 8.554719 7.242262 6.880392 7.045078 7.164530 40 H 6.798246 5.117246 4.578753 4.582197 4.735967 41 H 3.863786 3.802594 2.722958 3.875165 3.838180 42 H 5.318126 6.093952 5.431341 6.189489 6.109501 43 H 4.863867 5.049451 4.694523 5.099557 5.379640 44 H 2.727859 1.090508 2.193505 2.811134 4.225806 45 H 3.309892 1.091115 2.181703 2.753217 4.188193 46 H 5.988430 4.210902 2.772400 2.166508 1.092399 47 H 6.772872 4.711506 3.507575 2.172276 1.092945 48 H 5.768978 4.233586 2.815853 2.172032 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726415 6.610152 5.692775 0.000000 20 C 3.590448 2.535614 1.466761 4.226117 0.000000 21 C 4.716927 3.032162 2.500745 3.716797 1.403202 22 C 5.971899 4.410160 3.771767 2.451249 2.424116 23 C 6.314501 5.205638 4.263851 1.428933 2.797184 24 C 5.532192 4.942876 3.760028 2.451194 2.424733 25 C 4.148585 3.760435 2.481918 3.717147 1.402993 26 C 3.850544 6.217394 5.715596 10.202031 6.705087 27 C 4.868775 7.214292 6.515893 10.419007 7.308429 28 C 6.129093 8.515550 7.875194 11.751057 8.693012 29 C 6.577132 8.977059 8.523960 12.809241 9.494924 30 C 5.864791 8.201905 7.933822 12.641619 9.044843 31 C 4.514012 6.830174 6.574582 11.406406 7.713087 32 H 6.758723 7.926888 7.031321 8.800983 7.105741 33 H 5.676861 7.564038 7.156353 11.193155 8.008734 34 H 2.412581 4.131547 3.108342 7.020822 3.706414 35 H 2.121051 4.272452 4.332268 9.781109 5.694181 36 H 3.491443 1.081058 2.215521 6.611642 2.942262 37 H 4.824474 2.746886 2.727972 4.584403 2.163214 38 H 6.862374 5.077629 4.648240 2.673125 3.409001 39 H 6.175218 5.882380 4.631248 2.673439 3.409764 40 H 3.766965 4.026876 2.681385 4.593311 2.152999 41 H 4.889194 7.110243 6.236238 9.646784 6.839686 42 H 7.644925 10.048577 9.603924 13.824361 10.567538 43 H 6.510091 8.765729 8.639056 13.542076 9.826073 44 H 3.359273 5.080053 4.953179 9.799767 6.063412 45 H 2.559116 3.872545 3.486210 8.044695 4.415628 46 H 2.756283 4.797754 4.168789 8.517899 5.050188 47 H 2.702932 4.532670 4.420978 9.432967 5.596821 48 H 3.435156 5.726841 5.396878 10.189243 6.502771 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411227 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967967 8.999634 8.949172 7.849393 6.649537 27 C 8.626939 9.520538 9.268552 8.057361 6.989114 28 C 10.013237 10.904839 10.627424 9.395444 8.354294 29 C 10.780178 11.772917 11.622209 10.444008 9.319466 30 C 10.267452 11.363555 11.376840 10.291314 9.073647 31 C 8.911889 10.034643 10.110747 9.076584 7.823977 32 H 7.865393 8.297435 8.021009 7.270877 6.783127 33 H 9.012744 9.970608 10.030402 9.139881 8.091195 34 H 5.029796 5.920519 5.767946 4.661182 3.470796 35 H 6.797955 8.064099 8.383657 7.524504 6.151331 36 H 2.940047 4.261538 5.278858 5.290425 4.290532 37 H 1.085433 2.135516 3.390983 3.878747 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144950 1.084695 41 H 8.174245 8.951513 8.567815 7.305563 6.341041 42 H 11.858744 12.839022 12.658808 11.460796 10.359809 43 H 11.003309 12.152291 12.248381 11.207906 9.956669 44 H 7.008972 8.164312 8.484996 7.726789 6.498048 45 H 5.334367 6.431902 6.740066 6.042515 4.861872 46 H 6.414693 7.393624 7.255635 6.089185 4.861863 47 H 6.811109 7.960429 8.092334 7.110060 5.798240 48 H 7.818067 8.910431 8.888888 7.764415 6.488258 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507278 5.412195 6.187506 6.972808 7.047341 33 H 3.029414 3.508803 3.876252 3.858911 3.416971 34 H 3.192587 3.612350 4.998959 5.878808 5.632094 35 H 2.761867 4.048082 5.009125 5.062324 4.101982 36 H 7.271813 8.289961 9.586953 10.019027 9.199573 37 H 8.272348 9.073367 10.446752 11.099615 10.461930 38 H 9.975248 10.539577 11.924868 12.764226 12.310568 39 H 8.075264 8.096833 9.378986 10.520031 10.510166 40 H 5.840308 6.067395 7.410418 8.422141 8.265147 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383488 2.165420 1.084906 44 H 2.739429 3.977594 4.907962 4.960369 4.030943 45 H 3.453173 4.465096 5.683943 6.108618 5.413808 46 H 3.330036 3.685497 4.786085 5.491239 5.257728 47 H 4.009207 4.748959 5.679613 6.002466 5.433546 48 H 2.665092 3.207628 3.966945 4.283535 3.885937 31 32 33 34 35 31 C 0.000000 32 H 6.363711 0.000000 33 H 2.966035 4.162851 0.000000 34 H 4.428285 4.985633 4.936318 0.000000 35 H 2.822194 7.099961 4.713781 3.478327 0.000000 36 H 7.829352 8.731986 8.488216 5.171438 5.219359 37 H 9.082477 8.325747 9.186826 5.558672 6.815436 38 H 10.966865 9.046322 10.806803 6.942776 8.936762 39 H 9.374298 7.324014 9.421188 4.961545 8.060672 40 H 7.073786 6.435846 7.515856 2.703065 5.604247 41 H 3.371248 5.057588 4.094082 3.176231 4.531429 42 H 3.392062 7.729901 4.620960 6.934223 6.071509 43 H 2.137773 7.851784 3.940324 6.552803 4.572822 44 H 2.797356 5.163323 2.684244 3.641854 2.564912 45 H 4.096417 4.613598 3.793023 2.552826 3.055641 46 H 4.260107 7.310224 6.158671 2.615569 3.063796 47 H 4.433334 8.529888 6.745870 3.862377 2.517327 48 H 3.079622 7.764989 5.621539 3.717254 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324858 0.000000 38 H 4.726967 2.462526 0.000000 39 H 6.304201 4.963924 4.307898 0.000000 40 H 4.757351 4.302271 4.962781 2.477742 0.000000 41 H 8.185447 8.731981 9.991566 7.243221 5.377459 42 H 11.087161 12.184138 13.834813 11.494586 9.442859 43 H 9.714935 11.114585 13.068601 11.478530 9.188248 44 H 5.965961 7.011558 8.965266 8.253424 6.074708 45 H 4.771301 5.428294 7.243949 6.627405 4.575243 46 H 5.813992 6.860850 8.424721 6.308637 3.967726 47 H 5.432696 7.011852 8.900478 7.515342 5.116989 48 H 6.732080 8.111634 9.907422 8.018030 5.634593 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465624 5.956983 4.509840 0.000000 45 H 4.539656 7.164245 6.067672 1.773165 0.000000 46 H 3.523846 6.455153 6.092758 4.758792 4.400552 47 H 4.916982 6.925712 6.014405 4.911375 4.844927 48 H 3.563088 5.188418 4.586178 4.420198 4.745672 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327058 0.0737501 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8661068096 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8117003377 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= 0.000031 0.000009 -0.000014 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2037. Iteration 1 A*A^-1 deviation from orthogonality is 4.91D-15 for 1327 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2037. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 1327 706. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 A.U. after 4 cycles NFock= 4 Conv=0.51D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000254 -0.000003014 -0.000001812 2 9 -0.000000538 -0.000001578 -0.000000928 3 9 0.000002143 0.000002612 0.000001285 4 8 0.000000711 0.000000734 0.000000383 5 7 -0.000002201 0.000000609 0.000000996 6 7 -0.000002261 0.000001438 0.000001308 7 7 -0.000002658 0.000002129 0.000002046 8 7 0.000000408 -0.000000857 -0.000000768 9 7 0.000000102 0.000001969 0.000001221 10 6 -0.000002736 0.000002442 0.000001772 11 6 -0.000002334 0.000001040 0.000001062 12 6 -0.000001357 -0.000000267 0.000000026 13 6 -0.000000037 -0.000000200 -0.000000095 14 6 0.000000857 -0.000001179 -0.000001003 15 6 0.000002216 -0.000001190 -0.000001168 16 6 0.000000424 -0.000001735 -0.000001048 17 6 -0.000000365 -0.000002547 -0.000001572 18 6 -0.000000005 -0.000001403 -0.000000800 19 6 0.000000141 0.000001418 0.000000901 20 6 0.000000025 -0.000000650 -0.000000523 21 6 -0.000000712 -0.000001101 -0.000000499 22 6 -0.000000785 -0.000000336 -0.000000117 23 6 0.000000181 0.000000634 0.000000410 24 6 0.000000800 0.000001105 0.000000559 25 6 0.000000777 0.000000466 0.000000103 26 6 0.000000556 0.000000142 -0.000000001 27 6 0.000001157 0.000001223 0.000000640 28 6 0.000001412 0.000001630 0.000000703 29 6 0.000001148 0.000000842 0.000000350 30 6 0.000000427 -0.000000231 -0.000000153 31 6 0.000000185 -0.000000503 -0.000000482 32 1 -0.000003042 0.000003038 0.000002486 33 1 -0.000002332 0.000000739 0.000000795 34 1 0.000000562 0.000000487 0.000000159 35 1 0.000000364 -0.000001981 -0.000001317 36 1 -0.000000735 -0.000003118 -0.000001898 37 1 -0.000001279 -0.000001918 -0.000000953 38 1 -0.000001238 -0.000000692 -0.000000195 39 1 0.000001389 0.000001941 0.000000975 40 1 0.000001353 0.000000696 0.000000232 41 1 0.000001461 0.000001840 0.000000925 42 1 0.000001366 0.000001139 0.000000482 43 1 0.000000156 -0.000000819 -0.000000541 44 1 -0.000001836 -0.000001028 -0.000000273 45 1 -0.000001692 -0.000000652 -0.000000131 46 1 0.000002734 -0.000000428 -0.000000750 47 1 0.000002746 -0.000001921 -0.000001715 48 1 0.000002599 -0.000000968 -0.000001081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003118 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000178 RMS 0.000000038 Search for a local minimum. Step number 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= 4.41D-11 DEPred=-2.61D-11 R=-1.69D+00 Trust test=-1.69D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00224 0.00280 0.00318 0.00437 0.00761 Eigenvalues --- 0.00867 0.00966 0.01512 0.01607 0.01656 Eigenvalues --- 0.01811 0.01902 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02155 0.02170 0.02181 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02226 0.02236 Eigenvalues --- 0.02238 0.02243 0.02289 0.02303 0.02433 Eigenvalues --- 0.02492 0.02589 0.02955 0.03388 0.04681 Eigenvalues --- 0.04799 0.04898 0.05258 0.05517 0.05561 Eigenvalues --- 0.05637 0.06069 0.06146 0.06745 0.07301 Eigenvalues --- 0.07349 0.08464 0.08498 0.09366 0.12748 Eigenvalues --- 0.15269 0.15709 0.15811 0.15926 0.15988 Eigenvalues --- 0.15998 0.16002 0.16004 0.16009 0.16019 Eigenvalues --- 0.16038 0.16102 0.16181 0.17114 0.18568 Eigenvalues --- 0.19321 0.20671 0.21366 0.22014 0.22104 Eigenvalues --- 0.22553 0.22964 0.23419 0.23689 0.23996 Eigenvalues --- 0.24384 0.24741 0.24961 0.24988 0.25070 Eigenvalues --- 0.25264 0.25445 0.25830 0.26075 0.27395 Eigenvalues --- 0.27949 0.29322 0.29748 0.30248 0.30640 Eigenvalues --- 0.31934 0.33679 0.34388 0.34459 0.34585 Eigenvalues --- 0.34605 0.34838 0.34899 0.34983 0.35301 Eigenvalues --- 0.35365 0.35389 0.35418 0.35431 0.35460 Eigenvalues --- 0.35657 0.35920 0.36034 0.36715 0.37199 Eigenvalues --- 0.41035 0.41422 0.42274 0.42309 0.42863 Eigenvalues --- 0.43047 0.43844 0.45376 0.46249 0.46585 Eigenvalues --- 0.46810 0.46960 0.47231 0.47352 0.47798 Eigenvalues --- 0.48286 0.48434 0.49545 0.51893 0.52334 Eigenvalues --- 0.53216 0.54226 0.54683 0.56129 0.59411 Eigenvalues --- 0.64100 0.67682 1.25967 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-2.72991957D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.24273005D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002534 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 0.00000 0.00000 0.00000 0.00000 3.27922 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R4 2.54429 0.00000 0.00000 -0.00000 -0.00000 2.54428 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.84976 -0.00000 0.00000 -0.00000 -0.00000 1.84976 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54119 0.00000 0.00000 0.00000 0.00000 2.54119 R9 2.72580 -0.00000 0.00000 -0.00000 -0.00000 2.72580 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49830 0.00000 0.00000 0.00000 0.00000 2.49830 R13 2.46475 -0.00000 0.00000 -0.00000 -0.00000 2.46475 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19841 -0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06555 -0.00000 0.00000 0.00000 0.00000 2.06555 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70029 0.00000 0.00000 -0.00000 -0.00000 2.70029 R33 2.65167 0.00000 0.00000 0.00000 0.00000 2.65167 R34 2.65127 0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65140 0.00000 0.00000 0.00000 0.00000 2.65140 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64971 0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 -0.00000 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 1.56443 0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85047 -0.00000 0.00000 -0.00000 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-0.00000 -0.00000 0.03241 D103 0.00100 -0.00000 0.00000 0.00000 0.00000 0.00100 D104 3.13693 0.00000 0.00000 0.00000 0.00000 3.13693 D105 -0.02773 0.00000 0.00000 0.00000 0.00000 -0.02773 D106 3.10241 0.00000 0.00000 0.00000 0.00000 3.10241 D107 -3.13141 -0.00000 0.00000 -0.00000 -0.00000 -3.13142 D108 -0.00128 -0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.13922 0.00000 0.00000 0.00000 0.00000 3.13922 D110 0.00005 0.00000 0.00000 -0.00000 -0.00000 0.00005 D111 0.00334 0.00000 0.00000 0.00000 0.00000 0.00334 D112 -3.13584 -0.00000 0.00000 -0.00000 -0.00000 -3.13584 D113 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D114 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D115 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 D116 3.14016 0.00000 0.00000 -0.00000 -0.00000 3.14016 D117 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D120 0.00010 -0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13079 0.00000 0.00000 0.00000 0.00000 3.13079 D122 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D123 -0.00976 0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000150 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.199058D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995444 7.984295 6.706313 2 9 0 -2.014303 10.796746 2.824213 3 9 0 2.463720 9.476342 0.054265 4 8 0 1.049212 8.394199 4.507365 5 7 0 1.083043 11.160031 5.095514 6 7 0 2.108691 10.875572 5.924565 7 7 0 2.700885 12.490025 4.453935 8 7 0 -0.529431 7.361504 6.476604 9 7 0 3.814991 4.264243 11.912595 10 6 0 3.051108 11.699976 5.501683 11 6 0 1.454092 12.114980 4.224470 12 6 0 -0.144467 10.404113 5.144605 13 6 0 -0.084092 9.167665 4.204840 14 6 0 -1.387656 8.322024 4.372605 15 6 0 -1.376632 7.099760 3.447387 16 6 0 -1.519683 7.874242 5.800090 17 6 0 -2.201417 7.296715 8.061957 18 6 0 -0.888169 7.035722 7.764633 19 6 0 3.016091 4.736464 11.211061 20 6 0 0.111763 6.450626 8.664182 21 6 0 -0.089870 6.417279 10.052421 22 6 0 0.857257 5.852826 10.892009 23 6 0 2.034531 5.316027 10.349380 24 6 0 2.251868 5.351067 8.964602 25 6 0 1.295162 5.914827 8.134205 26 6 0 0.062853 9.644522 2.768857 27 6 0 1.203640 9.323504 2.033381 28 6 0 1.350558 9.800484 0.738761 29 6 0 0.394167 10.599679 0.128421 30 6 0 -0.749351 10.926288 0.851617 31 6 0 -0.894020 10.448226 2.145029 32 1 0 4.024365 11.736118 5.972287 33 1 0 0.792821 12.501722 3.462246 34 1 0 0.850014 7.941970 5.352324 35 1 0 -2.242500 8.956750 4.125406 36 1 0 -2.739551 7.104404 8.979625 37 1 0 -0.985702 6.851818 10.484652 38 1 0 0.697464 5.832369 11.965091 39 1 0 3.163845 4.934698 8.549078 40 1 0 1.454585 5.937097 7.061521 41 1 0 1.972597 8.706122 2.481033 42 1 0 0.543374 10.955649 -0.885235 43 1 0 -1.529828 11.547842 0.425533 44 1 0 -0.974921 11.057099 4.874120 45 1 0 -0.276428 10.078955 6.177752 46 1 0 -0.498375 6.482908 3.651086 47 1 0 -2.273734 6.494765 3.601391 48 1 0 -1.346481 7.412755 2.400484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893181 0.000000 3 F 8.733751 5.428514 0.000000 4 O 4.621974 4.241504 4.796036 0.000000 5 N 5.414243 3.858023 5.491382 2.827877 0.000000 6 N 5.918006 5.159213 6.045189 3.047648 1.349147 7 N 7.604141 5.268414 5.338130 4.416634 2.190415 8 N 2.553793 5.229311 7.394452 2.726991 4.351585 9 N 9.344849 12.619547 13.023514 8.918717 10.074127 10 C 7.198486 5.800264 5.913031 3.990540 2.080815 11 C 6.558998 3.965882 5.037099 3.753420 1.344739 12 C 4.052470 3.005773 5.794391 2.422952 1.442429 13 C 4.016678 2.878498 4.879949 1.405044 2.474879 14 C 2.853986 2.985708 5.900305 2.441658 3.831610 15 C 3.744803 3.802982 5.648869 2.946837 5.025149 16 C 1.735287 4.200182 7.172777 2.922451 4.250532 17 C 1.714940 6.302317 9.520368 4.940263 5.874749 18 C 2.541740 6.310407 8.754517 4.026004 5.293373 19 C 8.184114 11.505265 12.134482 7.885885 9.077379 20 C 3.979966 7.583809 9.424294 4.683526 5.988094 21 C 4.700462 8.667767 10.762984 5.996114 6.959911 22 C 6.075073 9.888252 11.539813 6.874526 7.862363 23 C 6.759604 10.151821 11.112237 6.676461 7.915859 24 C 6.290314 9.249866 9.821246 5.529376 7.076727 25 C 4.973015 7.936102 8.907039 4.400199 6.065543 26 C 5.254816 2.375976 3.627872 2.357673 2.958190 27 C 6.423556 3.626433 2.351183 2.647272 3.572679 28 C 7.602496 4.082149 1.346378 4.033711 4.571787 29 C 7.848461 3.620339 2.355936 4.946551 5.045845 30 C 6.926595 2.346916 3.614131 4.796957 4.628495 31 C 5.593947 1.355652 4.073115 3.684536 3.622265 32 H 7.993290 6.874467 6.524200 4.708073 3.122816 33 H 6.729196 3.345740 4.853778 4.246146 2.133525 34 H 4.077085 4.769214 5.746979 0.978850 3.236691 35 H 2.858964 2.265118 6.244411 3.361210 4.105459 36 H 2.451049 7.214463 10.600102 6.001618 6.793133 37 H 4.426897 8.677719 11.295115 6.499830 7.203000 38 H 6.776659 10.749622 12.580380 7.893313 8.701939 39 H 7.115664 9.692828 9.658082 5.724969 7.416981 40 H 4.911207 7.321486 7.914938 3.567267 5.593056 41 H 6.561666 4.514848 2.592999 2.248545 3.694386 42 H 8.887282 4.508544 2.599758 5.991413 6.008526 43 H 7.368520 2.559790 4.514131 5.766997 5.365278 44 H 4.108718 2.313054 6.128136 3.364916 2.072396 45 H 3.472755 3.844692 6.735625 2.717704 2.046491 46 H 4.221839 4.646607 5.538210 2.604088 5.144195 47 H 3.518538 4.379310 6.626868 3.933270 5.938440 48 H 4.646063 3.475188 4.927552 3.337892 5.216115 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428668 6.389667 0.000000 9 N 9.081720 11.159585 7.616891 0.000000 10 C 1.321598 1.358164 5.709034 9.847509 0.000000 11 C 2.203397 1.322046 5.621566 11.239003 2.086615 12 C 2.430500 3.595007 3.343634 9.958966 3.466765 13 C 3.268439 4.342374 2.936232 9.932567 4.233660 14 C 4.599307 5.839093 2.466974 10.019211 5.691045 15 C 5.704440 6.833318 3.156330 10.327288 6.707235 16 C 4.710474 6.397716 1.304290 8.879953 5.968033 17 C 5.996140 8.001303 2.305012 7.760185 7.316606 18 C 5.206867 7.320618 1.376171 6.856121 6.511076 19 C 8.152243 10.289597 6.471216 1.163350 9.004928 20 C 5.574348 7.804105 2.454857 5.389468 6.796824 21 C 6.461365 8.718348 3.724412 4.831537 7.647343 22 C 7.174228 9.428688 4.867732 3.509043 8.249712 23 C 7.105844 9.309486 5.075063 2.592283 8.080123 24 C 6.307335 8.456503 4.238822 3.509303 7.275935 25 C 5.491204 7.665094 2.858261 4.832205 6.594048 26 C 3.957200 4.230317 4.394356 11.253173 4.541243 27 C 4.285947 4.257661 5.157054 11.402375 4.592371 28 C 5.350061 4.781164 6.511976 12.711333 5.402348 29 C 6.050702 5.253991 7.185975 13.809654 6.094418 30 C 5.822867 5.227436 6.663072 13.695302 6.055179 31 C 4.846007 4.735328 5.331352 12.482859 5.328981 32 H 2.100625 2.150666 6.334717 9.547776 1.081667 33 H 3.230928 2.150416 6.103815 12.181871 3.146738 34 H 3.243107 4.991756 1.871848 8.084178 4.357721 35 H 5.084458 6.085147 3.317763 10.924887 6.118963 36 H 6.860068 8.892981 3.349007 7.722101 8.169889 37 H 6.823507 9.041562 4.066007 5.637484 8.039307 38 H 7.994586 10.235015 5.828123 3.490093 9.041244 39 H 6.579923 8.606247 4.881068 3.490953 7.420802 40 H 5.109702 7.161957 2.511450 5.648263 6.180029 41 H 4.072216 4.329049 4.902319 10.586741 4.387559 42 H 6.987848 5.959522 8.262292 14.807527 6.901846 43 H 6.627980 5.917318 7.425744 14.614052 6.839255 44 H 3.262675 3.967540 4.052634 10.891570 4.125049 45 H 2.527349 4.201094 2.745517 9.134496 3.762615 46 H 5.591153 6.853122 2.959130 9.580195 6.575815 47 H 6.617723 7.836887 3.472849 10.541533 7.685003 48 H 6.028968 6.810029 4.157518 11.270944 6.880152 11 12 13 14 15 11 C 0.000000 12 C 2.515771 0.000000 13 C 3.324613 1.554222 0.000000 14 C 4.741728 2.544916 1.562860 0.000000 15 C 5.811134 3.913761 2.553552 1.532997 0.000000 16 C 5.413850 2.953155 2.505731 1.501884 2.481028 17 C 7.162732 4.732643 4.781305 3.914689 4.691836 18 C 6.619502 4.331708 4.226565 3.661956 4.345263 19 C 10.280797 8.883313 8.850639 8.888966 9.227992 20 C 7.321051 5.299351 5.225552 4.916098 5.463666 21 C 8.295338 6.323329 6.462110 6.129651 6.763728 22 C 9.166616 7.399345 7.522800 7.323879 7.871944 23 C 9.169361 7.597784 7.555068 7.514600 7.902863 24 C 8.297940 6.772597 6.532876 6.569563 6.831076 25 C 7.331656 5.582466 5.284242 5.209774 5.523479 26 C 3.187085 2.502826 1.520208 2.534755 3.001389 27 C 3.557518 3.558767 2.529382 3.631768 3.688123 28 C 4.185424 4.691581 3.804259 4.784191 4.697673 29 C 4.494128 5.048809 4.347020 5.135727 5.138160 30 C 4.200510 4.366726 3.844402 4.425718 4.666242 31 C 3.551869 3.092125 2.557076 3.118734 3.625089 32 H 3.131246 4.454038 5.157541 6.595831 7.552596 33 H 1.080664 2.847597 3.526522 4.801366 5.821335 34 H 4.364742 2.663510 1.921354 2.472135 3.048943 35 H 4.863026 2.745063 2.170143 1.093044 2.158205 36 H 8.081089 5.685940 5.840127 4.953267 5.697651 37 H 8.534831 6.468584 6.753672 6.299222 7.052475 38 H 9.998045 8.254012 8.482719 8.257842 8.857733 39 H 8.554644 7.242227 6.880371 7.045074 7.164543 40 H 6.798169 5.117203 4.578726 4.582192 4.735984 41 H 3.863771 3.802598 2.722958 3.875161 3.838173 42 H 5.318133 6.093956 5.431341 6.189486 6.109494 43 H 4.863881 5.049454 4.694524 5.099558 5.379637 44 H 2.727867 1.090508 2.193507 2.811139 4.225810 45 H 3.309895 1.091115 2.181702 2.753214 4.188191 46 H 5.988416 4.210902 2.772399 2.166508 1.092399 47 H 6.772867 4.711507 3.507575 2.172276 1.092945 48 H 5.768973 4.233588 2.815855 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726416 6.610154 5.692776 0.000000 20 C 3.590448 2.535615 1.466761 4.226118 0.000000 21 C 4.716930 3.032159 2.500745 3.716796 1.403202 22 C 5.971901 4.410158 3.771768 2.451250 2.424116 23 C 6.314502 5.205640 4.263853 1.428932 2.797185 24 C 5.532191 4.942880 3.760029 2.451194 2.424734 25 C 4.148584 3.760439 2.481919 3.717147 1.402993 26 C 3.850544 6.217397 5.715598 10.202032 6.705089 27 C 4.868773 7.214293 6.515893 10.419008 7.308429 28 C 6.129090 8.515550 7.875195 11.751059 8.693012 29 C 6.577131 8.977061 8.523961 12.809242 9.494925 30 C 5.864792 8.201908 7.933824 12.641620 9.044846 31 C 4.514014 6.830179 6.574585 11.406407 7.713090 32 H 6.758713 7.926878 7.031303 8.800940 7.105714 33 H 5.676863 7.564054 7.156356 11.193137 8.008729 34 H 2.412580 4.131549 3.108344 7.020824 3.706417 35 H 2.121051 4.272452 4.332268 9.781110 5.694181 36 H 3.491442 1.081058 2.215522 6.611646 2.942264 37 H 4.824480 2.746879 2.727973 4.584402 2.163215 38 H 6.862377 5.077625 4.648240 2.673125 3.409001 39 H 6.175216 5.882385 4.631249 2.673440 3.409764 40 H 3.766963 4.026883 2.681387 4.593311 2.152999 41 H 4.889191 7.110242 6.236237 9.646785 6.839685 42 H 7.644923 10.048579 9.603925 13.824362 10.567539 43 H 6.510092 8.765733 8.639059 13.542077 9.826075 44 H 3.359281 5.080068 4.953188 9.799767 6.063418 45 H 2.559116 3.872554 3.486215 8.044694 4.415631 46 H 2.756284 4.797751 4.168790 8.517909 5.050192 47 H 2.702930 4.532660 4.420974 9.432972 5.596820 48 H 3.435155 5.726837 5.396879 10.189251 6.502774 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411228 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967982 8.999646 8.949174 7.849382 6.649524 27 C 8.626953 9.520550 9.268553 8.057348 6.989099 28 C 10.013250 10.904852 10.627425 9.395431 8.354280 29 C 10.780192 11.772930 11.622210 10.443997 9.319453 30 C 10.267467 11.363568 11.376841 10.291303 9.073636 31 C 8.911905 10.034656 10.110749 9.076575 7.823966 32 H 7.865398 8.297431 8.020970 7.270803 6.783058 33 H 9.012770 9.970625 10.030388 9.139837 8.091152 34 H 5.029809 5.920531 5.767948 4.661172 3.470782 35 H 6.797959 8.064103 8.383658 7.524501 6.151327 36 H 2.940042 4.261536 5.278862 5.290433 4.290541 37 H 1.085433 2.135515 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144949 1.084694 41 H 8.174258 8.951525 8.567815 7.305549 6.341025 42 H 11.858758 12.839034 12.658810 11.460785 10.359796 43 H 11.003324 12.152304 12.248384 11.207896 9.956658 44 H 7.008998 8.164332 8.484997 7.726772 6.498030 45 H 5.334393 6.431923 6.740067 6.042495 4.861849 46 H 6.414693 7.393626 7.255644 6.089200 4.861877 47 H 6.811099 7.960421 8.092338 7.110074 5.798254 48 H 7.818068 8.910434 8.888895 7.764426 6.488268 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507296 5.412224 6.187545 6.972847 7.047371 33 H 3.029395 3.508774 3.876226 3.858896 3.416968 34 H 3.192586 3.612349 4.998958 5.878807 5.632094 35 H 2.761867 4.048081 5.009123 5.062323 4.101983 36 H 7.271816 8.289962 9.586954 10.019029 9.199576 37 H 8.272373 9.073391 10.446777 11.099640 10.461956 38 H 9.975268 10.539597 11.924888 12.764246 12.310588 39 H 8.075243 8.096810 9.378963 10.520009 10.510146 40 H 5.840282 6.067365 7.410390 8.422116 8.265124 41 H 2.147221 1.082981 2.149436 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383489 2.165420 1.084906 44 H 2.739431 3.977597 4.907966 4.960372 4.030945 45 H 3.453173 4.465099 5.683947 6.108621 5.413810 46 H 3.330032 3.685487 4.786074 5.491229 5.257722 47 H 4.009205 4.748953 5.679606 6.002461 5.433544 48 H 2.665091 3.207623 3.966938 4.283528 3.885932 31 32 33 34 35 31 C 0.000000 32 H 6.363731 0.000000 33 H 2.966031 4.162851 0.000000 34 H 4.428285 4.985621 4.936295 0.000000 35 H 2.822196 7.099962 4.713787 3.478326 0.000000 36 H 7.829357 8.731976 8.488237 5.171441 5.219358 37 H 9.082503 8.325780 9.186880 5.558694 6.815445 38 H 10.966885 9.046338 10.806838 6.942793 8.936768 39 H 9.374278 7.323910 9.421118 4.961526 8.060667 40 H 7.073763 6.435748 7.515785 2.703032 5.604241 41 H 3.371248 5.057616 4.094048 3.176229 4.531426 42 H 3.392061 7.729944 4.620948 6.934222 6.071508 43 H 2.137773 7.851813 3.940331 6.552802 4.572823 44 H 2.797358 5.163322 2.684257 3.641853 2.564917 45 H 4.096417 4.613591 3.793029 2.552823 3.055636 46 H 4.260104 7.310224 6.158651 2.615574 3.063796 47 H 4.433335 8.529888 6.745863 3.862379 2.517328 48 H 3.079620 7.765000 5.621525 3.717259 2.482363 36 37 38 39 40 36 H 0.000000 37 H 2.324842 0.000000 38 H 4.726960 2.462525 0.000000 39 H 6.304211 4.963924 4.307898 0.000000 40 H 4.757363 4.302272 4.962781 2.477741 0.000000 41 H 8.185447 8.732004 9.991585 7.243196 5.377426 42 H 11.087162 12.184164 13.834834 11.494563 9.442834 43 H 9.714940 11.114611 13.068621 11.478511 9.188227 44 H 5.965978 7.011603 8.965297 8.253393 6.074672 45 H 4.771313 5.428340 7.243981 6.627371 4.575199 46 H 5.813988 6.860846 8.424720 6.308656 3.967749 47 H 5.432684 7.011833 8.900465 7.515363 5.117016 48 H 6.732074 8.111633 9.907423 8.018043 5.634607 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465626 5.956986 4.509842 0.000000 45 H 4.539660 7.164248 6.067673 1.773165 0.000000 46 H 3.523835 6.455143 6.092753 4.758795 4.400552 47 H 4.916974 6.925706 6.014404 4.911380 4.844924 48 H 3.563084 5.188410 4.586174 4.420201 4.745671 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327056 0.0737501 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8659374934 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8115310453 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.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 1101. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2352 1272. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3452. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 2942 2765. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000209 -0.000003029 -0.000001887 2 9 -0.000000366 -0.000001644 -0.000000944 3 9 0.000002227 0.000002614 0.000001218 4 8 0.000000669 0.000000745 0.000000208 5 7 -0.000002016 0.000001060 0.000000568 6 7 -0.000001994 0.000001344 0.000001435 7 7 -0.000003040 0.000002110 0.000001674 8 7 0.000000286 -0.000000851 -0.000000611 9 7 0.000000093 0.000001989 0.000001193 10 6 -0.000002721 0.000002172 0.000002167 11 6 -0.000002497 0.000001165 0.000001240 12 6 -0.000001508 -0.000000584 -0.000000092 13 6 0.000000204 -0.000000075 -0.000000208 14 6 0.000000768 -0.000001331 -0.000000900 15 6 0.000002305 -0.000001031 -0.000001039 16 6 0.000000369 -0.000001692 -0.000001143 17 6 -0.000000386 -0.000002496 -0.000001674 18 6 0.000000102 -0.000001454 -0.000000784 19 6 0.000000170 0.000001376 0.000000926 20 6 0.000000026 -0.000000663 -0.000000389 21 6 -0.000000683 -0.000001028 -0.000000681 22 6 -0.000000486 -0.000000446 -0.000000175 23 6 -0.000000101 0.000000778 0.000000471 24 6 0.000000744 0.000001099 0.000000544 25 6 0.000000761 0.000000373 0.000000165 26 6 0.000000437 0.000000198 0.000000045 27 6 0.000001300 0.000001256 0.000000510 28 6 0.000001247 0.000001596 0.000000959 29 6 0.000001209 0.000000876 0.000000251 30 6 0.000000538 -0.000000241 -0.000000249 31 6 -0.000000060 -0.000000524 -0.000000223 32 1 -0.000002942 0.000003081 0.000002490 33 1 -0.000002225 0.000000686 0.000000947 34 1 0.000000589 0.000000340 0.000000364 35 1 0.000000327 -0.000001946 -0.000001348 36 1 -0.000000650 -0.000003161 -0.000001838 37 1 -0.000001309 -0.000001856 -0.000000956 38 1 -0.000001224 -0.000000668 -0.000000227 39 1 0.000001367 0.000001912 0.000000995 40 1 0.000001320 0.000000698 0.000000194 41 1 0.000001429 0.000001858 0.000000902 42 1 0.000001348 0.000001143 0.000000506 43 1 0.000000128 -0.000000814 -0.000000548 44 1 -0.000001863 -0.000000992 -0.000000420 45 1 -0.000001710 -0.000000573 -0.000000037 46 1 0.000002709 -0.000000436 -0.000000766 47 1 0.000002715 -0.000001968 -0.000001738 48 1 0.000002601 -0.000000968 -0.000001096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003161 RMS 0.000001348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000292 RMS 0.000000059 Search for a local minimum. Step number 72 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 72 DE= -2.91D-11 DEPred=-1.20D-11 R= 2.43D+00 Trust test= 2.43D+00 RLast= 8.34D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00233 0.00304 0.00329 0.00469 0.00682 Eigenvalues --- 0.00874 0.00968 0.01508 0.01612 0.01656 Eigenvalues --- 0.01811 0.01903 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02181 0.02193 Eigenvalues --- 0.02197 0.02205 0.02216 0.02226 0.02235 Eigenvalues --- 0.02239 0.02242 0.02289 0.02306 0.02432 Eigenvalues --- 0.02493 0.02615 0.02949 0.03389 0.04683 Eigenvalues --- 0.04802 0.04905 0.05256 0.05501 0.05553 Eigenvalues --- 0.05636 0.06064 0.06191 0.06720 0.07265 Eigenvalues --- 0.07320 0.08467 0.08497 0.09358 0.12727 Eigenvalues --- 0.15092 0.15707 0.15797 0.15917 0.15988 Eigenvalues --- 0.15999 0.16002 0.16004 0.16009 0.16019 Eigenvalues --- 0.16034 0.16105 0.16160 0.17033 0.18553 Eigenvalues --- 0.19295 0.20668 0.21341 0.22013 0.22172 Eigenvalues --- 0.22613 0.22963 0.23383 0.23712 0.23986 Eigenvalues --- 0.24386 0.24738 0.24960 0.24998 0.25069 Eigenvalues --- 0.25247 0.25468 0.25835 0.26055 0.27273 Eigenvalues --- 0.27951 0.29309 0.29749 0.30251 0.30624 Eigenvalues --- 0.31908 0.33687 0.34391 0.34462 0.34589 Eigenvalues --- 0.34607 0.34836 0.34889 0.34980 0.35301 Eigenvalues --- 0.35364 0.35390 0.35422 0.35430 0.35458 Eigenvalues --- 0.35657 0.35920 0.36021 0.36721 0.37219 Eigenvalues --- 0.40978 0.41435 0.42185 0.42305 0.42907 Eigenvalues --- 0.42977 0.43770 0.45376 0.46293 0.46566 Eigenvalues --- 0.46820 0.47000 0.47227 0.47331 0.47789 Eigenvalues --- 0.48261 0.48355 0.49545 0.51872 0.52286 Eigenvalues --- 0.53194 0.54223 0.54822 0.56129 0.59487 Eigenvalues --- 0.63908 0.67571 1.25923 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-4.75659841D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33212847D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002467 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 -0.00000 0.00000 -0.00000 -0.00000 3.27922 R2 3.24077 -0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R4 2.54428 0.00000 0.00000 0.00000 0.00000 2.54429 R5 2.65515 0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.84976 0.00000 0.00000 0.00000 0.00000 1.84976 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54119 -0.00000 0.00000 -0.00000 -0.00000 2.54119 R9 2.72580 0.00000 0.00000 0.00000 0.00000 2.72580 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49830 -0.00000 0.00000 -0.00000 -0.00000 2.49830 R13 2.46475 -0.00000 0.00000 0.00000 0.00000 2.46475 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06555 0.00000 0.00000 -0.00000 -0.00000 2.06555 R26 2.06433 0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70029 0.00000 0.00000 0.00000 0.00000 2.70029 R33 2.65167 -0.00000 0.00000 -0.00000 -0.00000 2.65167 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65140 -0.00000 0.00000 -0.00000 -0.00000 2.65140 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64971 -0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 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 1.56443 -0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85047 0.00000 0.00000 0.00000 0.00000 1.85047 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11243 0.00000 0.00000 0.00000 0.00000 2.11243 A5 2.25108 -0.00000 0.00000 -0.00000 -0.00000 2.25108 A6 1.78642 -0.00000 0.00000 -0.00000 -0.00000 1.78642 A7 1.78448 0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96125 0.00000 0.00000 -0.00000 -0.00000 1.96125 A9 2.01067 -0.00000 0.00000 -0.00000 -0.00000 2.01067 A10 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15103 0.00000 0.00000 -0.00000 -0.00000 2.15103 A12 1.92756 -0.00000 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 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90267 -0.00000 0.00000 -0.00000 -0.00000 1.90267 A17 1.86640 -0.00000 0.00000 0.00000 0.00000 1.86640 A18 1.93475 -0.00000 0.00000 -0.00000 -0.00000 1.93475 A19 1.91788 -0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89779 0.00000 0.00000 0.00000 0.00000 1.89779 A21 1.91674 0.00000 0.00000 0.00000 0.00000 1.91674 A22 1.93029 0.00000 0.00000 -0.00000 -0.00000 1.93029 A23 1.87349 -0.00000 0.00000 0.00000 0.00000 1.87349 A24 1.91044 -0.00000 0.00000 -0.00000 -0.00000 1.91044 A25 1.90219 -0.00000 0.00000 -0.00000 -0.00000 1.90219 A26 1.93023 0.00000 0.00000 0.00000 0.00000 1.93024 A27 1.93973 0.00000 0.00000 -0.00000 -0.00000 1.93973 A28 1.91418 0.00000 0.00000 -0.00000 -0.00000 1.91418 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91405 0.00000 0.00000 0.00000 0.00000 1.91406 A31 1.90935 0.00000 0.00000 0.00000 0.00000 1.90935 A32 1.89582 -0.00000 0.00000 0.00000 0.00000 1.89583 A33 1.92139 -0.00000 0.00000 0.00000 0.00000 1.92139 A34 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A35 1.92829 0.00000 0.00000 -0.00000 -0.00000 1.92829 A36 1.89764 -0.00000 0.00000 -0.00000 -0.00000 1.89764 A37 1.89452 -0.00000 0.00000 -0.00000 -0.00000 1.89452 A38 1.89240 -0.00000 0.00000 -0.00000 -0.00000 1.89240 A39 1.98203 -0.00000 0.00000 0.00000 0.00000 1.98203 A40 2.15581 -0.00000 0.00000 0.00000 0.00000 2.15582 A41 2.14534 0.00000 0.00000 -0.00000 -0.00000 2.14534 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10815 0.00000 0.00000 0.00000 0.00000 2.10815 A44 2.24822 -0.00000 0.00000 -0.00000 -0.00000 2.24822 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08372 0.00000 0.00000 -0.00000 -0.00000 2.08372 A47 2.20894 0.00000 0.00000 -0.00000 -0.00000 2.20894 A48 2.11562 -0.00000 0.00000 -0.00000 -0.00000 2.11562 A49 2.08943 0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07813 0.00000 0.00000 0.00000 0.00000 2.07813 A51 2.10696 -0.00000 0.00000 -0.00000 -0.00000 2.10696 A52 2.09791 0.00000 0.00000 -0.00000 -0.00000 2.09791 A53 2.07814 0.00000 0.00000 0.00000 0.00000 2.07814 A54 2.08860 0.00000 0.00000 -0.00000 -0.00000 2.08860 A55 2.10152 -0.00000 0.00000 -0.00000 -0.00000 2.10152 A56 2.09302 -0.00000 0.00000 0.00000 0.00000 2.09302 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09348 -0.00000 0.00000 -0.00000 -0.00000 2.09348 A59 2.09722 0.00000 0.00000 0.00000 0.00000 2.09722 A60 2.08824 0.00000 0.00000 -0.00000 -0.00000 2.08824 A61 2.09302 -0.00000 0.00000 -0.00000 -0.00000 2.09302 A62 2.10192 0.00000 0.00000 0.00000 0.00000 2.10192 A63 2.10717 -0.00000 0.00000 -0.00000 -0.00000 2.10717 A64 2.08254 0.00000 0.00000 -0.00000 -0.00000 2.08254 A65 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A66 2.10013 0.00000 0.00000 -0.00000 -0.00000 2.10013 A67 2.13671 -0.00000 0.00000 -0.00000 -0.00000 2.13671 A68 2.04572 0.00000 0.00000 0.00000 0.00000 2.04572 A69 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A70 2.08747 0.00000 0.00000 0.00000 0.00000 2.08747 A71 2.10189 0.00000 0.00000 0.00000 0.00000 2.10189 A72 2.07048 -0.00000 0.00000 0.00000 0.00000 2.07048 A73 2.07697 -0.00000 0.00000 -0.00000 -0.00000 2.07697 A74 2.13573 0.00000 0.00000 0.00000 0.00000 2.13573 A75 2.06327 -0.00000 0.00000 -0.00000 -0.00000 2.06327 A76 2.10042 0.00000 0.00000 0.00000 0.00000 2.10042 A77 2.11950 0.00000 0.00000 0.00000 0.00000 2.11950 A78 2.08233 0.00000 0.00000 0.00000 0.00000 2.08233 A79 2.11929 0.00000 0.00000 0.00000 0.00000 2.11929 A80 2.08156 -0.00000 0.00000 -0.00000 -0.00000 2.08156 A81 2.08326 -0.00000 0.00000 0.00000 0.00000 2.08326 A82 2.05437 0.00000 0.00000 0.00000 0.00000 2.05437 A83 2.14550 -0.00000 0.00000 -0.00000 -0.00000 2.14550 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14206 0.00000 0.00000 -0.00000 -0.00000 3.14206 D1 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D2 3.14059 0.00000 0.00000 0.00000 0.00000 3.14060 D3 0.00746 -0.00000 0.00000 -0.00000 -0.00000 0.00746 D4 -3.10984 -0.00000 0.00000 0.00000 0.00000 -3.10984 D5 1.28385 -0.00000 0.00000 0.00000 0.00000 1.28385 D6 -0.82652 0.00000 0.00000 0.00000 0.00000 -0.82652 D7 -2.93370 -0.00000 0.00000 0.00000 0.00000 -2.93370 D8 0.00848 -0.00000 0.00000 -0.00000 -0.00000 0.00848 D9 3.06138 -0.00000 0.00000 -0.00000 -0.00000 3.06138 D10 -0.01004 0.00000 0.00000 0.00000 0.00000 -0.01004 D11 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D12 -3.05385 0.00000 0.00000 0.00000 0.00000 -3.05385 D13 0.09595 0.00000 0.00000 -0.00000 -0.00000 0.09595 D14 -1.55453 0.00000 0.00000 0.00002 0.00002 -1.55451 D15 2.58921 0.00000 0.00000 0.00002 0.00002 2.58923 D16 0.54032 0.00000 0.00000 0.00002 0.00002 0.54034 D17 1.47963 0.00000 0.00000 0.00002 0.00002 1.47965 D18 -0.65982 0.00000 0.00000 0.00002 0.00002 -0.65980 D19 -2.70871 0.00000 0.00000 0.00002 0.00002 -2.70869 D20 -0.00450 -0.00000 0.00000 -0.00000 -0.00000 -0.00450 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D23 -3.13479 0.00000 0.00000 0.00000 0.00000 -3.13479 D24 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00667 D25 3.13966 -0.00000 0.00000 -0.00000 -0.00000 3.13966 D26 -0.00881 -0.00000 0.00000 -0.00000 -0.00000 -0.00881 D27 3.13451 -0.00000 0.00000 -0.00000 -0.00000 3.13451 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13811 0.00000 0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.443893D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995440 7.984302 6.706314 2 9 0 -2.014303 10.796734 2.824211 3 9 0 2.463737 9.476361 0.054277 4 8 0 1.049216 8.394195 4.507367 5 7 0 1.083034 11.160037 5.095511 6 7 0 2.108695 10.875575 5.924545 7 7 0 2.700855 12.490053 4.453928 8 7 0 -0.529430 7.361496 6.476603 9 7 0 3.814983 4.264225 11.912593 10 6 0 3.051099 11.699994 5.501661 11 6 0 1.454062 12.115001 4.224475 12 6 0 -0.144469 10.404108 5.144607 13 6 0 -0.084089 9.167660 4.204841 14 6 0 -1.387652 8.322017 4.372603 15 6 0 -1.376623 7.099752 3.447387 16 6 0 -1.519682 7.874237 5.800089 17 6 0 -2.201414 7.296723 8.061960 18 6 0 -0.888167 7.035721 7.764634 19 6 0 3.016084 4.736449 11.211060 20 6 0 0.111763 6.450624 8.664182 21 6 0 -0.089852 6.417312 10.052425 22 6 0 0.857272 5.852856 10.892012 23 6 0 2.034526 5.316017 10.349379 24 6 0 2.251845 5.351020 8.964597 25 6 0 1.295142 5.914785 8.134201 26 6 0 0.062858 9.644520 2.768860 27 6 0 1.203650 9.323510 2.033387 28 6 0 1.350570 9.800495 0.738769 29 6 0 0.394178 10.599687 0.128428 30 6 0 -0.749345 10.926288 0.851621 31 6 0 -0.894016 10.448220 2.145030 32 1 0 4.024362 11.736139 5.972252 33 1 0 0.792778 12.501748 3.462265 34 1 0 0.850016 7.941964 5.352325 35 1 0 -2.242497 8.956741 4.125401 36 1 0 -2.739545 7.104417 8.979630 37 1 0 -0.985669 6.851883 10.484657 38 1 0 0.697494 5.832426 11.965097 39 1 0 3.163807 4.934621 8.549071 40 1 0 1.454550 5.937029 7.061514 41 1 0 1.972609 8.706132 2.481041 42 1 0 0.543387 10.955660 -0.885227 43 1 0 -1.529824 11.547839 0.425536 44 1 0 -0.974928 11.057088 4.874121 45 1 0 -0.276427 10.078951 6.177754 46 1 0 -0.498366 6.482901 3.651090 47 1 0 -2.273725 6.494756 3.601387 48 1 0 -1.346467 7.412746 2.400484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893171 0.000000 3 F 8.733754 5.428514 0.000000 4 O 4.621971 4.241504 4.796037 0.000000 5 N 5.414234 3.858016 5.491370 2.827885 0.000000 6 N 5.918008 5.159205 6.045155 3.047644 1.349147 7 N 7.604131 5.268398 5.338118 4.416652 2.190415 8 N 2.553793 5.229309 7.394456 2.726991 4.351594 9 N 9.344847 12.619546 13.023513 8.918716 10.074144 10 C 7.198485 5.800251 5.912997 3.990546 2.080815 11 C 6.558983 3.965870 5.037104 3.753441 1.344738 12 C 4.052459 3.005773 5.794386 2.422954 1.442429 13 C 4.016674 2.878498 4.879949 1.405044 2.474880 14 C 2.853987 2.985705 5.900309 2.441658 3.831611 15 C 3.744810 3.802980 5.648878 2.946835 5.025150 16 C 1.735287 4.200177 7.172781 2.922451 4.250534 17 C 1.714940 6.302309 9.520370 4.940260 5.874743 18 C 2.541740 6.310402 8.754518 4.026002 5.293376 19 C 8.184113 11.505263 12.134482 7.885884 9.077395 20 C 3.979965 7.583805 9.424295 4.683524 5.988101 21 C 4.700463 8.667752 10.762972 5.996100 6.959893 22 C 6.075074 9.888240 11.539802 6.874514 7.862352 23 C 6.759603 10.151819 11.112237 6.676460 7.915873 24 C 6.290311 9.249874 9.821259 5.529388 7.076766 25 C 4.973012 7.936110 8.907054 4.400213 6.065583 26 C 5.254813 2.375976 3.627872 2.357673 2.958184 27 C 6.423556 3.626432 2.351183 2.647273 3.572671 28 C 7.602497 4.082148 1.346378 4.033711 4.571775 29 C 7.848460 3.620339 2.355936 4.946552 5.045832 30 C 6.926591 2.346917 3.614131 4.796957 4.628483 31 C 5.593942 1.355652 4.073115 3.684536 3.622257 32 H 7.993294 6.874454 6.524153 4.708075 3.122816 33 H 6.729173 3.345727 4.853808 4.246173 2.133525 34 H 4.077084 4.769214 5.746981 0.978850 3.236703 35 H 2.858964 2.265114 6.244413 3.361210 4.105458 36 H 2.451050 7.214455 10.600104 6.001614 6.793125 37 H 4.426898 8.677694 11.295093 6.499806 7.202959 38 H 6.776660 10.749604 12.580362 7.893295 8.701913 39 H 7.115661 9.692844 9.658107 5.724991 7.417041 40 H 4.911202 7.321504 7.914967 3.567300 5.593121 41 H 6.561667 4.514848 2.592999 2.248546 3.694381 42 H 8.887281 4.508544 2.599758 5.991414 6.008511 43 H 7.368514 2.559790 4.514131 5.766997 5.365266 44 H 4.108700 2.313053 6.128133 3.364916 2.072395 45 H 3.472746 3.844694 6.735620 2.717705 2.046492 46 H 4.221845 4.646606 5.538224 2.604087 5.144198 47 H 3.518550 4.379306 6.626877 3.933269 5.938441 48 H 4.646070 3.475187 4.927560 3.337888 5.216113 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428682 6.389683 0.000000 9 N 9.081745 11.159624 7.616890 0.000000 10 C 1.321598 1.358164 5.709051 9.847549 0.000000 11 C 2.203397 1.322046 5.621577 11.239030 2.086615 12 C 2.430501 3.595007 3.343635 9.958969 3.466766 13 C 3.268433 4.342378 2.936232 9.932566 4.233657 14 C 4.599307 5.839095 2.466973 10.019208 5.691046 15 C 5.704436 6.833322 3.156326 10.327280 6.707234 16 C 4.710482 6.397721 1.304290 8.879951 5.968041 17 C 5.996146 8.001300 2.305012 7.760184 7.316612 18 C 5.206879 7.320627 1.376171 6.856120 6.511090 19 C 8.152267 10.289634 6.471215 1.163350 9.004966 20 C 5.574365 7.804124 2.454857 5.389467 6.796847 21 C 6.461356 8.718337 3.724408 4.831537 7.647337 22 C 7.174225 9.428686 4.867729 3.509044 8.249714 23 C 7.105867 9.309518 5.075062 2.592283 8.080158 24 C 6.307386 8.456567 4.238823 3.509302 7.276001 25 C 5.491256 7.665154 2.858263 4.832204 6.594110 26 C 3.957183 4.230312 4.394356 11.253172 4.541229 27 C 4.285921 4.257656 5.157056 11.402374 4.592349 28 C 5.350030 4.781150 6.511978 12.711332 5.402317 29 C 6.050674 5.253970 7.185976 13.809653 6.094386 30 C 5.822845 5.227415 6.663072 13.695301 6.055153 31 C 4.845992 4.735313 5.331352 12.482858 5.328962 32 H 2.100625 2.150666 6.334737 9.547826 1.081667 33 H 3.230928 2.150416 6.103823 12.181894 3.146738 34 H 3.243113 4.991777 1.871848 8.084176 4.357735 35 H 5.084458 6.085142 3.317764 10.924886 6.118961 36 H 6.860074 8.892975 3.349006 7.722098 8.169893 37 H 6.823475 9.041522 4.066001 5.637485 8.039274 38 H 7.994568 10.234994 5.828119 3.490093 9.041228 39 H 6.579995 8.606339 4.881071 3.490951 7.420894 40 H 5.109779 7.162046 2.511455 5.648263 6.180119 41 H 4.072189 4.329052 4.902322 10.586740 4.387539 42 H 6.987818 5.959497 8.262293 14.807526 6.901811 43 H 6.627960 5.917293 7.425743 14.614050 6.839229 44 H 3.262678 3.967535 4.052631 10.891571 4.125049 45 H 2.527356 4.201094 2.745521 9.134498 3.762620 46 H 5.591149 6.853134 2.959124 9.580185 6.575817 47 H 6.617722 7.836891 3.472847 10.541527 7.685005 48 H 6.028958 6.810029 4.157514 11.270935 6.880144 11 12 13 14 15 11 C 0.000000 12 C 2.515770 0.000000 13 C 3.324622 1.554222 0.000000 14 C 4.741730 2.544915 1.562861 0.000000 15 C 5.811141 3.913760 2.553552 1.532996 0.000000 16 C 5.413852 2.953153 2.505731 1.501884 2.481028 17 C 7.162723 4.732633 4.781301 3.914689 4.691840 18 C 6.619505 4.331704 4.226562 3.661955 4.345263 19 C 10.280822 8.883316 8.850639 8.888964 9.227985 20 C 7.321061 5.299350 5.225550 4.916097 5.463663 21 C 8.295320 6.323307 6.462096 6.129646 6.763730 22 C 9.166606 7.399328 7.522789 7.323874 7.871943 23 C 9.169382 7.597786 7.555067 7.514598 7.902857 24 C 8.297991 6.772617 6.532886 6.569564 6.831066 25 C 7.331704 5.582488 5.284254 5.209776 5.523468 26 C 3.187089 2.502825 1.520208 2.534756 3.001391 27 C 3.557526 3.558764 2.529382 3.631772 3.688130 28 C 4.185426 4.691577 3.804258 4.784194 4.697680 29 C 4.494122 5.048805 4.347020 5.135730 5.138167 30 C 4.200499 4.366724 3.844402 4.425718 4.666246 31 C 3.551861 3.092123 2.557076 3.118733 3.625090 32 H 3.131246 4.454038 5.157537 6.595832 7.552593 33 H 1.080664 2.847596 3.526536 4.801369 5.821347 34 H 4.364763 2.663513 1.921355 2.472136 3.048940 35 H 4.863021 2.745063 2.170144 1.093044 2.158205 36 H 8.081076 5.685929 5.840123 4.953268 5.697658 37 H 8.534786 6.468544 6.753648 6.299213 7.052479 38 H 9.998018 8.253985 8.482702 8.257836 8.857735 39 H 8.554719 7.242262 6.880391 7.045077 7.164530 40 H 6.798245 5.117245 4.578752 4.582196 4.735967 41 H 3.863786 3.802594 2.722958 3.875165 3.838180 42 H 5.318125 6.093952 5.431341 6.189488 6.109501 43 H 4.863865 5.049451 4.694523 5.099557 5.379640 44 H 2.727859 1.090508 2.193505 2.811134 4.225805 45 H 3.309892 1.091115 2.181703 2.753217 4.188193 46 H 5.988430 4.210902 2.772400 2.166508 1.092399 47 H 6.772872 4.711506 3.507575 2.172276 1.092945 48 H 5.768978 4.233586 2.815853 2.172032 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726415 6.610153 5.692775 0.000000 20 C 3.590448 2.535614 1.466761 4.226117 0.000000 21 C 4.716927 3.032162 2.500745 3.716797 1.403202 22 C 5.971899 4.410160 3.771767 2.451249 2.424116 23 C 6.314501 5.205638 4.263851 1.428933 2.797184 24 C 5.532192 4.942877 3.760028 2.451194 2.424733 25 C 4.148585 3.760435 2.481918 3.717147 1.402993 26 C 3.850544 6.217394 5.715596 10.202032 6.705087 27 C 4.868775 7.214292 6.515893 10.419007 7.308429 28 C 6.129093 8.515550 7.875195 11.751058 8.693012 29 C 6.577132 8.977059 8.523960 12.809241 9.494924 30 C 5.864791 8.201904 7.933822 12.641619 9.044844 31 C 4.514012 6.830174 6.574582 11.406406 7.713087 32 H 6.758724 7.926890 7.031323 8.800988 7.105744 33 H 5.676861 7.564038 7.156354 11.193158 8.008735 34 H 2.412581 4.131547 3.108342 7.020822 3.706415 35 H 2.121051 4.272452 4.332268 9.781110 5.694181 36 H 3.491443 1.081058 2.215521 6.611643 2.942262 37 H 4.824475 2.746885 2.727972 4.584403 2.163214 38 H 6.862374 5.077628 4.648240 2.673125 3.409001 39 H 6.175217 5.882380 4.631248 2.673439 3.409764 40 H 3.766965 4.026876 2.681386 4.593311 2.152999 41 H 4.889195 7.110243 6.236238 9.646785 6.839686 42 H 7.644925 10.048577 9.603924 13.824361 10.567539 43 H 6.510090 8.765728 8.639056 13.542076 9.826073 44 H 3.359273 5.080052 4.953179 9.799768 6.063413 45 H 2.559117 3.872545 3.486210 8.044695 4.415629 46 H 2.756283 4.797755 4.168789 8.517899 5.050188 47 H 2.702932 4.532670 4.420977 9.432966 5.596820 48 H 3.435156 5.726841 5.396878 10.189243 6.502771 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411227 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967968 8.999635 8.949173 7.849393 6.649536 27 C 8.626941 9.520539 9.268553 8.057360 6.989113 28 C 10.013238 10.904840 10.627425 9.395444 8.354294 29 C 10.780179 11.772918 11.622209 10.444008 9.319465 30 C 10.267453 11.363556 11.376840 10.291314 9.073646 31 C 8.911891 10.034644 10.110747 9.076584 7.823977 32 H 7.865399 8.297441 8.021013 7.270879 6.783128 33 H 9.012747 9.970611 10.030405 9.139882 8.091195 34 H 5.029797 5.920520 5.767947 4.661182 3.470796 35 H 6.797955 8.064100 8.383657 7.524504 6.151330 36 H 2.940046 4.261538 5.278858 5.290426 4.290533 37 H 1.085433 2.135516 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144950 1.084695 41 H 8.174246 8.951514 8.567815 7.305563 6.341041 42 H 11.858745 12.839023 12.658809 11.460796 10.359809 43 H 11.003310 12.152292 12.248382 11.207905 9.956668 44 H 7.008974 8.164313 8.484996 7.726789 6.498047 45 H 5.334369 6.431904 6.740067 6.042515 4.861871 46 H 6.414692 7.393624 7.255635 6.089185 4.861863 47 H 6.811108 7.960427 8.092333 7.110059 5.798239 48 H 7.818067 8.910431 8.888888 7.764416 6.488258 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507277 5.412195 6.187505 6.972807 7.047340 33 H 3.029413 3.508803 3.876252 3.858910 3.416970 34 H 3.192587 3.612351 4.998959 5.878808 5.632094 35 H 2.761867 4.048082 5.009125 5.062323 4.101982 36 H 7.271813 8.289961 9.586953 10.019027 9.199572 37 H 8.272350 9.073369 10.446754 11.099617 10.461932 38 H 9.975250 10.539579 11.924870 12.764227 12.310570 39 H 8.075263 8.096833 9.378986 10.520030 10.510165 40 H 5.840307 6.067394 7.410417 8.422140 8.265146 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383488 2.165420 1.084906 44 H 2.739429 3.977594 4.907963 4.960369 4.030943 45 H 3.453173 4.465096 5.683943 6.108618 5.413809 46 H 3.330036 3.685496 4.786085 5.491239 5.257728 47 H 4.009207 4.748959 5.679613 6.002466 5.433546 48 H 2.665092 3.207628 3.966945 4.283535 3.885937 31 32 33 34 35 31 C 0.000000 32 H 6.363710 0.000000 33 H 2.966034 4.162851 0.000000 34 H 4.428285 4.985634 4.936318 0.000000 35 H 2.822194 7.099960 4.713780 3.478327 0.000000 36 H 7.829352 8.731988 8.488216 5.171438 5.219359 37 H 9.082479 8.325753 9.186830 5.558673 6.815437 38 H 10.966867 9.046329 10.806808 6.942778 8.936763 39 H 9.374297 7.324015 9.421188 4.961544 8.060672 40 H 7.073784 6.435845 7.515855 2.703064 5.604247 41 H 3.371248 5.057588 4.094082 3.176231 4.531429 42 H 3.392062 7.729900 4.620960 6.934223 6.071509 43 H 2.137773 7.851783 3.940323 6.552803 4.572821 44 H 2.797356 5.163323 2.684244 3.641854 2.564911 45 H 4.096417 4.613598 3.793023 2.552826 3.055641 46 H 4.260107 7.310224 6.158671 2.615569 3.063796 47 H 4.433334 8.529889 6.745869 3.862377 2.517327 48 H 3.079622 7.764989 5.621538 3.717254 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324857 0.000000 38 H 4.726966 2.462526 0.000000 39 H 6.304202 4.963924 4.307898 0.000000 40 H 4.757352 4.302271 4.962781 2.477742 0.000000 41 H 8.185447 8.731983 9.991568 7.243220 5.377458 42 H 11.087160 12.184140 13.834815 11.494585 9.442858 43 H 9.714935 11.114586 13.068602 11.478530 9.188247 44 H 5.965960 7.011560 8.965268 8.253423 6.074706 45 H 4.771301 5.428297 7.243952 6.627404 4.575241 46 H 5.813992 6.860850 8.424720 6.308637 3.967727 47 H 5.432696 7.011850 8.900476 7.515341 5.116989 48 H 6.732080 8.111634 9.907422 8.018030 5.634594 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465624 5.956984 4.509840 0.000000 45 H 4.539656 7.164245 6.067672 1.773165 0.000000 46 H 3.523845 6.455153 6.092758 4.758792 4.400552 47 H 4.916981 6.925712 6.014405 4.911374 4.844927 48 H 3.563088 5.188418 4.586178 4.420197 4.745672 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327058 0.0737501 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8660517026 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8116452313 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.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 3.55D-15 for 978. Iteration 1 A*A^-1 deviation from orthogonality is 3.08D-15 for 1096 307. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2199 1152. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000246 -0.000003013 -0.000001830 2 9 -0.000000544 -0.000001570 -0.000000942 3 9 0.000002133 0.000002616 0.000001289 4 8 0.000000683 0.000000744 0.000000378 5 7 -0.000002205 0.000000618 0.000000965 6 7 -0.000002277 0.000001466 0.000001266 7 7 -0.000002651 0.000002184 0.000002015 8 7 0.000000410 -0.000000853 -0.000000753 9 7 0.000000112 0.000001973 0.000001225 10 6 -0.000002723 0.000002389 0.000001821 11 6 -0.000002332 0.000001000 0.000001107 12 6 -0.000001364 -0.000000287 0.000000034 13 6 -0.000000008 -0.000000165 -0.000000113 14 6 0.000000815 -0.000001220 -0.000000989 15 6 0.000002247 -0.000001177 -0.000001159 16 6 0.000000441 -0.000001713 -0.000001066 17 6 -0.000000373 -0.000002551 -0.000001555 18 6 0.000000002 -0.000001393 -0.000000829 19 6 0.000000122 0.000001411 0.000000890 20 6 0.000000027 -0.000000664 -0.000000499 21 6 -0.000000709 -0.000001086 -0.000000511 22 6 -0.000000756 -0.000000350 -0.000000117 23 6 0.000000168 0.000000648 0.000000423 24 6 0.000000804 0.000001102 0.000000561 25 6 0.000000766 0.000000454 0.000000107 26 6 0.000000560 0.000000138 0.000000021 27 6 0.000001147 0.000001234 0.000000640 28 6 0.000001429 0.000001618 0.000000711 29 6 0.000001138 0.000000844 0.000000354 30 6 0.000000428 -0.000000226 -0.000000174 31 6 0.000000195 -0.000000512 -0.000000453 32 1 -0.000003037 0.000003048 0.000002477 33 1 -0.000002331 0.000000732 0.000000799 34 1 0.000000562 0.000000477 0.000000159 35 1 0.000000362 -0.000001992 -0.000001313 36 1 -0.000000726 -0.000003125 -0.000001896 37 1 -0.000001283 -0.000001911 -0.000000958 38 1 -0.000001238 -0.000000689 -0.000000200 39 1 0.000001386 0.000001941 0.000000977 40 1 0.000001346 0.000000703 0.000000226 41 1 0.000001465 0.000001836 0.000000923 42 1 0.000001365 0.000001140 0.000000483 43 1 0.000000158 -0.000000819 -0.000000545 44 1 -0.000001829 -0.000001027 -0.000000277 45 1 -0.000001695 -0.000000650 -0.000000124 46 1 0.000002724 -0.000000430 -0.000000754 47 1 0.000002737 -0.000001925 -0.000001715 48 1 0.000002597 -0.000000965 -0.000001078 ------------------------------------------------------------------- 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 0.000000145 RMS 0.000000033 Search for a local minimum. Step number 73 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 73 DE= 2.27D-12 DEPred=-1.44D-11 R=-1.57D-01 Trust test=-1.57D-01 RLast= 8.01D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00227 0.00284 0.00318 0.00438 0.00749 Eigenvalues --- 0.00867 0.00966 0.01515 0.01608 0.01656 Eigenvalues --- 0.01811 0.01902 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02156 0.02170 0.02181 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02289 0.02305 0.02433 Eigenvalues --- 0.02492 0.02596 0.02961 0.03389 0.04681 Eigenvalues --- 0.04799 0.04898 0.05259 0.05517 0.05561 Eigenvalues --- 0.05637 0.06066 0.06154 0.06744 0.07301 Eigenvalues --- 0.07342 0.08462 0.08495 0.09367 0.12747 Eigenvalues --- 0.15276 0.15707 0.15814 0.15927 0.15988 Eigenvalues --- 0.15998 0.16002 0.16004 0.16009 0.16019 Eigenvalues --- 0.16038 0.16101 0.16185 0.17113 0.18570 Eigenvalues --- 0.19308 0.20684 0.21366 0.22013 0.22116 Eigenvalues --- 0.22558 0.22964 0.23426 0.23698 0.23999 Eigenvalues --- 0.24386 0.24741 0.24962 0.24988 0.25073 Eigenvalues --- 0.25267 0.25455 0.25830 0.26078 0.27459 Eigenvalues --- 0.27963 0.29325 0.29749 0.30244 0.30635 Eigenvalues --- 0.31946 0.33680 0.34387 0.34461 0.34583 Eigenvalues --- 0.34605 0.34837 0.34896 0.34984 0.35301 Eigenvalues --- 0.35365 0.35389 0.35421 0.35431 0.35460 Eigenvalues --- 0.35657 0.35920 0.36041 0.36718 0.37203 Eigenvalues --- 0.41009 0.41428 0.42278 0.42306 0.42878 Eigenvalues --- 0.43022 0.43840 0.45376 0.46272 0.46595 Eigenvalues --- 0.46806 0.46978 0.47225 0.47365 0.47800 Eigenvalues --- 0.48279 0.48442 0.49552 0.51881 0.52338 Eigenvalues --- 0.53241 0.54251 0.54671 0.56115 0.59413 Eigenvalues --- 0.64088 0.67676 1.25945 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-2.03864537D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.26942100D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002087 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 0.00000 0.00000 0.00000 0.00000 3.27922 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R4 2.54429 0.00000 0.00000 -0.00000 -0.00000 2.54428 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.84976 -0.00000 0.00000 -0.00000 -0.00000 1.84976 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54119 0.00000 0.00000 0.00000 0.00000 2.54119 R9 2.72580 -0.00000 0.00000 -0.00000 -0.00000 2.72580 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49830 0.00000 0.00000 0.00000 0.00000 2.49830 R13 2.46475 -0.00000 0.00000 -0.00000 -0.00000 2.46475 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19841 -0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06555 -0.00000 0.00000 0.00000 0.00000 2.06555 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70029 0.00000 0.00000 -0.00000 -0.00000 2.70029 R33 2.65167 0.00000 0.00000 0.00000 0.00000 2.65167 R34 2.65127 0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65140 0.00000 0.00000 0.00000 0.00000 2.65140 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64971 0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 -0.00000 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 1.56443 0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85047 -0.00000 0.00000 -0.00000 -0.00000 1.85047 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11243 0.00000 0.00000 -0.00000 -0.00000 2.11243 A5 2.25108 0.00000 0.00000 0.00000 0.00000 2.25108 A6 1.78642 0.00000 0.00000 0.00000 0.00000 1.78642 A7 1.78448 -0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96125 0.00000 0.00000 0.00000 0.00000 1.96125 A9 2.01067 0.00000 0.00000 0.00000 0.00000 2.01067 A10 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A11 2.15103 -0.00000 0.00000 0.00000 0.00000 2.15103 A12 1.92756 0.00000 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 1.94258 -0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90267 0.00000 0.00000 0.00000 0.00000 1.90267 A17 1.86640 0.00000 0.00000 -0.00000 -0.00000 1.86640 A18 1.93475 0.00000 0.00000 0.00000 0.00000 1.93475 A19 1.91788 0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89779 -0.00000 0.00000 -0.00000 -0.00000 1.89779 A21 1.91674 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-8.321578D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995443 7.984297 6.706313 2 9 0 -2.014303 10.796744 2.824212 3 9 0 2.463724 9.476344 0.054268 4 8 0 1.049213 8.394199 4.507365 5 7 0 1.083041 11.160032 5.095513 6 7 0 2.108692 10.875573 5.924561 7 7 0 2.700879 12.490029 4.453933 8 7 0 -0.529431 7.361503 6.476604 9 7 0 3.814990 4.264240 11.912595 10 6 0 3.051106 11.699979 5.501678 11 6 0 1.454086 12.114983 4.224470 12 6 0 -0.144467 10.404112 5.144606 13 6 0 -0.084092 9.167665 4.204840 14 6 0 -1.387655 8.322023 4.372605 15 6 0 -1.376631 7.099759 3.447387 16 6 0 -1.519683 7.874241 5.800090 17 6 0 -2.201417 7.296716 8.061958 18 6 0 -0.888168 7.035721 7.764634 19 6 0 3.016090 4.736461 11.211061 20 6 0 0.111763 6.450626 8.664182 21 6 0 -0.089867 6.417283 10.052422 22 6 0 0.857259 5.852830 10.892009 23 6 0 2.034531 5.316025 10.349379 24 6 0 2.251865 5.351060 8.964601 25 6 0 1.295159 5.914820 8.134204 26 6 0 0.062854 9.644522 2.768858 27 6 0 1.203642 9.323505 2.033383 28 6 0 1.350561 9.800486 0.738763 29 6 0 0.394170 10.599680 0.128423 30 6 0 -0.749350 10.926288 0.851618 31 6 0 -0.894019 10.448225 2.145029 32 1 0 4.024365 11.736122 5.972279 33 1 0 0.792814 12.501727 3.462248 34 1 0 0.850014 7.941969 5.352324 35 1 0 -2.242500 8.956749 4.125405 36 1 0 -2.739550 7.104407 8.979626 37 1 0 -0.985698 6.851827 10.484653 38 1 0 0.697469 5.832377 11.965092 39 1 0 3.163840 4.934687 8.549077 40 1 0 1.454580 5.937087 7.061520 41 1 0 1.972599 8.706124 2.481035 42 1 0 0.543377 10.955650 -0.885234 43 1 0 -1.529826 11.547841 0.425533 44 1 0 -0.974922 11.057097 4.874121 45 1 0 -0.276427 10.078955 6.177752 46 1 0 -0.498374 6.482907 3.651087 47 1 0 -2.273733 6.494764 3.601391 48 1 0 -1.346479 7.412754 2.400484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893180 0.000000 3 F 8.733752 5.428514 0.000000 4 O 4.621973 4.241504 4.796035 0.000000 5 N 5.414241 3.858022 5.491379 2.827879 0.000000 6 N 5.918007 5.159212 6.045182 3.047648 1.349147 7 N 7.604140 5.268411 5.338126 4.416637 2.190415 8 N 2.553793 5.229312 7.394453 2.726991 4.351587 9 N 9.344848 12.619547 13.023512 8.918717 10.074130 10 C 7.198486 5.800261 5.913023 3.990541 2.080815 11 C 6.558996 3.965880 5.037099 3.753424 1.344738 12 C 4.052469 3.005774 5.794390 2.422953 1.442429 13 C 4.016677 2.878498 4.879949 1.405044 2.474879 14 C 2.853986 2.985708 5.900306 2.441658 3.831610 15 C 3.744805 3.802982 5.648870 2.946837 5.025149 16 C 1.735287 4.200182 7.172778 2.922451 4.250533 17 C 1.714940 6.302316 9.520368 4.940262 5.874749 18 C 2.541740 6.310407 8.754517 4.026003 5.293374 19 C 8.184114 11.505265 12.134481 7.885885 9.077382 20 C 3.979966 7.583809 9.424294 4.683526 5.988096 21 C 4.700463 8.667765 10.762981 5.996112 6.959909 22 C 6.075074 9.888251 11.539810 6.874524 7.862362 23 C 6.759604 10.151822 11.112236 6.676461 7.915861 24 C 6.290313 9.249867 9.821247 5.529377 7.076733 25 C 4.973014 7.936103 8.907040 4.400201 6.065549 26 C 5.254816 2.375976 3.627872 2.357673 2.958189 27 C 6.423556 3.626433 2.351183 2.647272 3.572677 28 C 7.602496 4.082149 1.346378 4.033710 4.571784 29 C 7.848462 3.620339 2.355936 4.946551 5.045843 30 C 6.926595 2.346916 3.614131 4.796957 4.628492 31 C 5.593947 1.355652 4.073115 3.684536 3.622264 32 H 7.993291 6.874465 6.524190 4.708073 3.122816 33 H 6.729192 3.345738 4.853783 4.246151 2.133525 34 H 4.077085 4.769214 5.746979 0.978850 3.236693 35 H 2.858964 2.265118 6.244412 3.361210 4.105459 36 H 2.451049 7.214462 10.600102 6.001617 6.793132 37 H 4.426897 8.677716 11.295111 6.499826 7.202995 38 H 6.776659 10.749620 12.580377 7.893310 8.701936 39 H 7.115663 9.692830 9.658084 5.724972 7.416990 40 H 4.911206 7.321489 7.914941 3.567272 5.593066 41 H 6.561666 4.514848 2.592999 2.248545 3.694385 42 H 8.887282 4.508544 2.599758 5.991413 6.008523 43 H 7.368520 2.559790 4.514131 5.766997 5.365276 44 H 4.108715 2.313055 6.128135 3.364916 2.072396 45 H 3.472754 3.844693 6.735624 2.717704 2.046491 46 H 4.221840 4.646606 5.538212 2.604088 5.144195 47 H 3.518539 4.379309 6.626870 3.933270 5.938440 48 H 4.646064 3.475187 4.927554 3.337892 5.216115 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428671 6.389671 0.000000 9 N 9.081725 11.159592 7.616891 0.000000 10 C 1.321598 1.358164 5.709037 9.847517 0.000000 11 C 2.203397 1.322046 5.621568 11.239008 2.086615 12 C 2.430500 3.595007 3.343634 9.958966 3.466765 13 C 3.268438 4.342375 2.936232 9.932567 4.233659 14 C 4.599307 5.839093 2.466974 10.019210 5.691045 15 C 5.704440 6.833318 3.156329 10.327286 6.707234 16 C 4.710476 6.397717 1.304290 8.879953 5.968035 17 C 5.996141 8.001303 2.305012 7.760185 7.316608 18 C 5.206870 7.320620 1.376171 6.856121 6.511079 19 C 8.152247 10.289604 6.471216 1.163350 9.004935 20 C 5.574352 7.804109 2.454857 5.389468 6.796829 21 C 6.461365 8.718348 3.724412 4.831537 7.647344 22 C 7.174229 9.428689 4.867731 3.509043 8.249714 23 C 7.105848 9.309492 5.075063 2.592283 8.080130 24 C 6.307343 8.456514 4.238822 3.509303 7.275947 25 C 5.491213 7.665104 2.858261 4.832205 6.594058 26 C 3.957196 4.230315 4.394356 11.253172 4.541240 27 C 4.285942 4.257659 5.157054 11.402374 4.592366 28 C 5.350054 4.781160 6.511976 12.711332 5.402342 29 C 6.050696 5.253986 7.185975 13.809653 6.094411 30 C 5.822862 5.227431 6.663072 13.695302 6.055173 31 C 4.846005 4.735324 5.331353 12.482859 5.328977 32 H 2.100625 2.150666 6.334721 9.547786 1.081667 33 H 3.230928 2.150416 6.103816 12.181876 3.146738 34 H 3.243109 4.991759 1.871848 8.084178 4.357723 35 H 5.084458 6.085146 3.317763 10.924887 6.118963 36 H 6.860070 8.892981 3.349007 7.722101 8.169890 37 H 6.823504 9.041558 4.066006 5.637484 8.039304 38 H 7.994585 10.235014 5.828122 3.490093 9.041244 39 H 6.579935 8.606261 4.881068 3.490952 7.420817 40 H 5.109714 7.161971 2.511451 5.648263 6.180043 41 H 4.072211 4.329048 4.902319 10.586739 4.387554 42 H 6.987842 5.959516 8.262292 14.807526 6.901838 43 H 6.627976 5.917313 7.425744 14.614051 6.839250 44 H 3.262675 3.967539 4.052633 10.891570 4.125049 45 H 2.527350 4.201094 2.745518 9.134496 3.762616 46 H 5.591153 6.853124 2.959129 9.580194 6.575815 47 H 6.617723 7.836888 3.472849 10.541532 7.685003 48 H 6.028967 6.810029 4.157517 11.270943 6.880150 11 12 13 14 15 11 C 0.000000 12 C 2.515771 0.000000 13 C 3.324615 1.554222 0.000000 14 C 4.741728 2.544916 1.562860 0.000000 15 C 5.811135 3.913761 2.553552 1.532997 0.000000 16 C 5.413850 2.953155 2.505731 1.501884 2.481028 17 C 7.162731 4.732641 4.781304 3.914689 4.691836 18 C 6.619503 4.331708 4.226565 3.661955 4.345264 19 C 10.280802 8.883314 8.850639 8.888965 9.227991 20 C 7.321053 5.299351 5.225551 4.916098 5.463666 21 C 8.295336 6.323326 6.462108 6.129650 6.763729 22 C 9.166616 7.399343 7.522799 7.323878 7.871944 23 C 9.169365 7.597784 7.555068 7.514600 7.902862 24 C 8.297949 6.772600 6.532877 6.569563 6.831075 25 C 7.331664 5.582469 5.284243 5.209774 5.523477 26 C 3.187085 2.502826 1.520208 2.534756 3.001389 27 C 3.557518 3.558766 2.529382 3.631769 3.688124 28 C 4.185424 4.691580 3.804259 4.784191 4.697674 29 C 4.494126 5.048809 4.347020 5.135728 5.138161 30 C 4.200507 4.366726 3.844402 4.425718 4.666243 31 C 3.551867 3.092125 2.557076 3.118734 3.625089 32 H 3.131246 4.454038 5.157541 6.595831 7.552595 33 H 1.080664 2.847597 3.526524 4.801366 5.821337 34 H 4.364746 2.663510 1.921354 2.472135 3.048943 35 H 4.863024 2.745063 2.170143 1.093044 2.158205 36 H 8.081087 5.685938 5.840126 4.953267 5.697652 37 H 8.534826 6.468578 6.753669 6.299221 7.052476 38 H 9.998042 8.254008 8.482717 8.257841 8.857734 39 H 8.554656 7.242232 6.880374 7.045074 7.164541 40 H 6.798180 5.117209 4.578729 4.582192 4.735981 41 H 3.863773 3.802597 2.722958 3.875162 3.838175 42 H 5.318131 6.093955 5.431341 6.189487 6.109495 43 H 4.863878 5.049454 4.694524 5.099558 5.379638 44 H 2.727865 1.090508 2.193506 2.811138 4.225809 45 H 3.309894 1.091115 2.181702 2.753215 4.188192 46 H 5.988418 4.210902 2.772399 2.166508 1.092399 47 H 6.772868 4.711506 3.507575 2.172276 1.092945 48 H 5.768973 4.233587 2.815855 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726416 6.610154 5.692776 0.000000 20 C 3.590448 2.535615 1.466761 4.226118 0.000000 21 C 4.716930 3.032160 2.500745 3.716796 1.403202 22 C 5.971901 4.410158 3.771767 2.451250 2.424116 23 C 6.314502 5.205640 4.263852 1.428932 2.797185 24 C 5.532191 4.942879 3.760028 2.451194 2.424734 25 C 4.148584 3.760438 2.481919 3.717147 1.402993 26 C 3.850544 6.217397 5.715598 10.202032 6.705089 27 C 4.868773 7.214292 6.515893 10.419007 7.308429 28 C 6.129091 8.515550 7.875195 11.751058 8.693012 29 C 6.577132 8.977061 8.523961 12.809241 9.494924 30 C 5.864792 8.201908 7.933824 12.641620 9.044845 31 C 4.514014 6.830179 6.574585 11.406407 7.713089 32 H 6.758716 7.926881 7.031307 8.800949 7.105721 33 H 5.676863 7.564052 7.156356 11.193141 8.008731 34 H 2.412581 4.131549 3.108343 7.020823 3.706416 35 H 2.121051 4.272452 4.332268 9.781110 5.694181 36 H 3.491442 1.081058 2.215522 6.611646 2.942264 37 H 4.824479 2.746880 2.727973 4.584403 2.163215 38 H 6.862377 5.077626 4.648240 2.673125 3.409001 39 H 6.175216 5.882384 4.631249 2.673440 3.409764 40 H 3.766963 4.026882 2.681387 4.593311 2.152999 41 H 4.889191 7.110242 6.236237 9.646784 6.839685 42 H 7.644924 10.048579 9.603925 13.824361 10.567539 43 H 6.510092 8.765733 8.639059 13.542077 9.826075 44 H 3.359279 5.080065 4.953186 9.799767 6.063417 45 H 2.559116 3.872553 3.486214 8.044694 4.415631 46 H 2.756284 4.797752 4.168790 8.517907 5.050192 47 H 2.702930 4.532661 4.420975 9.432971 5.596820 48 H 3.435155 5.726837 5.396879 10.189250 6.502774 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967980 8.999645 8.949173 7.849383 6.649526 27 C 8.626951 9.520548 9.268553 8.057349 6.989101 28 C 10.013248 10.904850 10.627425 9.395432 8.354281 29 C 10.780190 11.772928 11.622209 10.443998 9.319454 30 C 10.267465 11.363566 11.376841 10.291305 9.073637 31 C 8.911903 10.034655 10.110749 9.076576 7.823968 32 H 7.865400 8.297435 8.020978 7.270816 6.783070 33 H 9.012767 9.970623 10.030391 9.139844 8.091159 34 H 5.029808 5.920529 5.767948 4.661174 3.470784 35 H 6.797959 8.064103 8.383658 7.524502 6.151328 36 H 2.940042 4.261536 5.278861 5.290432 4.290540 37 H 1.085433 2.135515 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144949 1.084694 41 H 8.174256 8.951523 8.567814 7.305550 6.341027 42 H 11.858756 12.839032 12.658809 11.460786 10.359797 43 H 11.003322 12.152302 12.248383 11.207897 9.956660 44 H 7.008995 8.164329 8.484997 7.726774 6.498032 45 H 5.334389 6.431920 6.740067 6.042497 4.861852 46 H 6.414693 7.393626 7.255643 6.089198 4.861875 47 H 6.811100 7.960422 8.092337 7.110072 5.798252 48 H 7.818068 8.910434 8.888894 7.764424 6.488266 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507292 5.412218 6.187537 6.972838 7.047365 33 H 3.029398 3.508779 3.876230 3.858898 3.416967 34 H 3.192586 3.612349 4.998958 5.878807 5.632094 35 H 2.761867 4.048081 5.009124 5.062323 4.101983 36 H 7.271816 8.289961 9.586954 10.019029 9.199576 37 H 8.272370 9.073388 10.446773 11.099637 10.461953 38 H 9.975265 10.539594 11.924885 12.764243 12.310586 39 H 8.075246 8.096812 9.378965 10.520011 10.510148 40 H 5.840285 6.067369 7.410393 8.422119 8.265127 41 H 2.147221 1.082981 2.149436 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383488 2.165420 1.084906 44 H 2.739431 3.977596 4.907966 4.960372 4.030946 45 H 3.453173 4.465099 5.683946 6.108620 5.413810 46 H 3.330032 3.685488 4.786075 5.491231 5.257723 47 H 4.009206 4.748954 5.679608 6.002462 5.433545 48 H 2.665091 3.207624 3.966939 4.283529 3.885933 31 32 33 34 35 31 C 0.000000 32 H 6.363727 0.000000 33 H 2.966031 4.162851 0.000000 34 H 4.428285 4.985624 4.936299 0.000000 35 H 2.822196 7.099961 4.713785 3.478326 0.000000 36 H 7.829357 8.731979 8.488234 5.171441 5.219358 37 H 9.082500 8.325778 9.186873 5.558691 6.815444 38 H 10.966883 9.046339 10.806834 6.942791 8.936767 39 H 9.374281 7.323927 9.421129 4.961528 8.060668 40 H 7.073766 6.435763 7.515796 2.703036 5.604242 41 H 3.371248 5.057610 4.094054 3.176229 4.531427 42 H 3.392061 7.729935 4.620949 6.934222 6.071509 43 H 2.137773 7.851807 3.940329 6.552803 4.572823 44 H 2.797358 5.163322 2.684255 3.641853 2.564915 45 H 4.096417 4.613592 3.793028 2.552824 3.055637 46 H 4.260104 7.310224 6.158654 2.615573 3.063796 47 H 4.433335 8.529888 6.745864 3.862379 2.517328 48 H 3.079620 7.764998 5.621527 3.717259 2.482363 36 37 38 39 40 36 H 0.000000 37 H 2.324844 0.000000 38 H 4.726961 2.462525 0.000000 39 H 6.304210 4.963924 4.307898 0.000000 40 H 4.757362 4.302272 4.962781 2.477741 0.000000 41 H 8.185447 8.732001 9.991582 7.243198 5.377430 42 H 11.087162 12.184160 13.834831 11.494566 9.442837 43 H 9.714939 11.114608 13.068618 11.478513 9.188230 44 H 5.965974 7.011597 8.965292 8.253397 6.074677 45 H 4.771311 5.428334 7.243977 6.627375 4.575205 46 H 5.813989 6.860847 8.424720 6.308653 3.967746 47 H 5.432685 7.011835 8.900466 7.515360 5.117012 48 H 6.732075 8.111633 9.907423 8.018041 5.634605 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465626 5.956986 4.509842 0.000000 45 H 4.539659 7.164248 6.067673 1.773165 0.000000 46 H 3.523836 6.455144 6.092753 4.758794 4.400552 47 H 4.916976 6.925707 6.014405 4.911379 4.844925 48 H 3.563085 5.188412 4.586175 4.420200 4.745671 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327057 0.0737501 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8659588170 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8115523635 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.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 1105. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2850 873. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1105. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 2769 367. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000213 -0.000003021 -0.000001893 2 9 -0.000000380 -0.000001641 -0.000000928 3 9 0.000002198 0.000002619 0.000001237 4 8 0.000000649 0.000000734 0.000000274 5 7 -0.000001975 0.000000963 0.000000611 6 7 -0.000002061 0.000001373 0.000001415 7 7 -0.000003001 0.000002115 0.000001693 8 7 0.000000332 -0.000000864 -0.000000604 9 7 0.000000104 0.000001985 0.000001205 10 6 -0.000002727 0.000002180 0.000002146 11 6 -0.000002494 0.000001193 0.000001226 12 6 -0.000001491 -0.000000532 -0.000000067 13 6 0.000000206 -0.000000102 -0.000000191 14 6 0.000000760 -0.000001329 -0.000000917 15 6 0.000002311 -0.000001058 -0.000001067 16 6 0.000000366 -0.000001664 -0.000001128 17 6 -0.000000382 -0.000002509 -0.000001639 18 6 0.000000085 -0.000001435 -0.000000833 19 6 0.000000142 0.000001386 0.000000903 20 6 0.000000025 -0.000000666 -0.000000394 21 6 -0.000000689 -0.000001031 -0.000000643 22 6 -0.000000517 -0.000000438 -0.000000163 23 6 -0.000000055 0.000000759 0.000000461 24 6 0.000000758 0.000001097 0.000000557 25 6 0.000000771 0.000000374 0.000000151 26 6 0.000000433 0.000000204 0.000000025 27 6 0.000001271 0.000001261 0.000000523 28 6 0.000001316 0.000001582 0.000000909 29 6 0.000001178 0.000000879 0.000000271 30 6 0.000000514 -0.000000235 -0.000000239 31 6 -0.000000016 -0.000000536 -0.000000247 32 1 -0.000002952 0.000003075 0.000002489 33 1 -0.000002240 0.000000687 0.000000925 34 1 0.000000579 0.000000370 0.000000317 35 1 0.000000333 -0.000001951 -0.000001349 36 1 -0.000000661 -0.000003160 -0.000001844 37 1 -0.000001309 -0.000001860 -0.000000961 38 1 -0.000001228 -0.000000670 -0.000000224 39 1 0.000001366 0.000001918 0.000000992 40 1 0.000001319 0.000000702 0.000000198 41 1 0.000001432 0.000001858 0.000000900 42 1 0.000001354 0.000001144 0.000000496 43 1 0.000000136 -0.000000815 -0.000000549 44 1 -0.000001862 -0.000000999 -0.000000404 45 1 -0.000001712 -0.000000584 -0.000000052 46 1 0.000002707 -0.000000435 -0.000000765 47 1 0.000002717 -0.000001958 -0.000001733 48 1 0.000002600 -0.000000966 -0.000001090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003160 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000216 RMS 0.000000048 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= -3.91D-11 DEPred=-8.32D-12 R= 4.70D+00 Trust test= 4.70D+00 RLast= 6.82D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00233 0.00303 0.00327 0.00468 0.00685 Eigenvalues --- 0.00874 0.00968 0.01510 0.01613 0.01656 Eigenvalues --- 0.01811 0.01903 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02181 0.02193 Eigenvalues --- 0.02197 0.02205 0.02216 0.02226 0.02235 Eigenvalues --- 0.02239 0.02242 0.02289 0.02307 0.02433 Eigenvalues --- 0.02493 0.02616 0.02956 0.03390 0.04683 Eigenvalues --- 0.04802 0.04903 0.05257 0.05503 0.05556 Eigenvalues --- 0.05636 0.06063 0.06199 0.06725 0.07269 Eigenvalues --- 0.07323 0.08471 0.08495 0.09359 0.12732 Eigenvalues --- 0.15142 0.15707 0.15801 0.15918 0.15988 Eigenvalues --- 0.15999 0.16002 0.16004 0.16009 0.16019 Eigenvalues --- 0.16035 0.16104 0.16167 0.17047 0.18559 Eigenvalues --- 0.19299 0.20671 0.21353 0.22013 0.22176 Eigenvalues --- 0.22619 0.22964 0.23392 0.23723 0.23987 Eigenvalues --- 0.24390 0.24739 0.24961 0.25000 0.25073 Eigenvalues --- 0.25251 0.25476 0.25834 0.26057 0.27329 Eigenvalues --- 0.27950 0.29306 0.29750 0.30246 0.30624 Eigenvalues --- 0.31916 0.33689 0.34391 0.34463 0.34591 Eigenvalues --- 0.34608 0.34836 0.34888 0.34980 0.35301 Eigenvalues --- 0.35365 0.35390 0.35424 0.35430 0.35459 Eigenvalues --- 0.35658 0.35920 0.36030 0.36722 0.37223 Eigenvalues --- 0.40954 0.41435 0.42209 0.42304 0.42907 Eigenvalues --- 0.42964 0.43776 0.45376 0.46311 0.46576 Eigenvalues --- 0.46824 0.47010 0.47225 0.47346 0.47793 Eigenvalues --- 0.48270 0.48387 0.49554 0.51875 0.52305 Eigenvalues --- 0.53230 0.54238 0.54847 0.56133 0.59492 Eigenvalues --- 0.63915 0.67573 1.25913 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-3.19501057D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33367426D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001988 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 -0.00000 0.00000 -0.00000 -0.00000 3.27922 R2 3.24077 -0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R4 2.54428 0.00000 0.00000 0.00000 0.00000 2.54429 R5 2.65515 0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.84976 0.00000 0.00000 0.00000 0.00000 1.84976 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54119 -0.00000 0.00000 -0.00000 -0.00000 2.54119 R9 2.72580 0.00000 0.00000 0.00000 0.00000 2.72580 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49830 -0.00000 0.00000 -0.00000 -0.00000 2.49830 R13 2.46475 -0.00000 0.00000 0.00000 0.00000 2.46475 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70029 0.00000 0.00000 0.00000 0.00000 2.70029 R33 2.65167 -0.00000 0.00000 -0.00000 -0.00000 2.65167 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65140 -0.00000 0.00000 -0.00000 -0.00000 2.65140 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64971 -0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 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 1.56443 -0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85047 0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.00100 D104 3.13693 -0.00000 0.00000 -0.00000 -0.00000 3.13693 D105 -0.02773 -0.00000 0.00000 -0.00000 -0.00000 -0.02773 D106 3.10241 -0.00000 0.00000 -0.00000 -0.00000 3.10241 D107 -3.13141 0.00000 0.00000 0.00000 0.00000 -3.13141 D108 -0.00128 -0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.13922 -0.00000 0.00000 -0.00000 -0.00000 3.13922 D110 0.00005 -0.00000 0.00000 0.00000 0.00000 0.00005 D111 0.00334 -0.00000 0.00000 -0.00000 -0.00000 0.00334 D112 -3.13584 0.00000 0.00000 0.00000 0.00000 -3.13584 D113 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D114 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D115 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 D116 3.14016 -0.00000 0.00000 0.00000 0.00000 3.14016 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D120 0.00010 0.00000 0.00000 -0.00000 -0.00000 0.00010 D121 3.13079 -0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-9.396649D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995440 7.984303 6.706314 2 9 0 -2.014303 10.796734 2.824211 3 9 0 2.463737 9.476360 0.054276 4 8 0 1.049216 8.394196 4.507368 5 7 0 1.083034 11.160037 5.095511 6 7 0 2.108695 10.875576 5.924545 7 7 0 2.700855 12.490053 4.453928 8 7 0 -0.529430 7.361496 6.476603 9 7 0 3.814983 4.264224 11.912593 10 6 0 3.051099 11.699994 5.501662 11 6 0 1.454063 12.115001 4.224475 12 6 0 -0.144469 10.404108 5.144606 13 6 0 -0.084089 9.167661 4.204841 14 6 0 -1.387652 8.322017 4.372604 15 6 0 -1.376623 7.099753 3.447387 16 6 0 -1.519681 7.874237 5.800089 17 6 0 -2.201414 7.296723 8.061960 18 6 0 -0.888167 7.035722 7.764634 19 6 0 3.016084 4.736449 11.211060 20 6 0 0.111763 6.450624 8.664182 21 6 0 -0.089853 6.417310 10.052425 22 6 0 0.857271 5.852854 10.892012 23 6 0 2.034526 5.316016 10.349379 24 6 0 2.251846 5.351022 8.964597 25 6 0 1.295143 5.914787 8.134201 26 6 0 0.062858 9.644520 2.768859 27 6 0 1.203650 9.323510 2.033387 28 6 0 1.350570 9.800495 0.738769 29 6 0 0.394177 10.599686 0.128428 30 6 0 -0.749345 10.926287 0.851620 31 6 0 -0.894016 10.448220 2.145030 32 1 0 4.024362 11.736139 5.972253 33 1 0 0.792779 12.501748 3.462264 34 1 0 0.850016 7.941964 5.352326 35 1 0 -2.242497 8.956741 4.125401 36 1 0 -2.739545 7.104418 8.979631 37 1 0 -0.985671 6.851880 10.484657 38 1 0 0.697492 5.832423 11.965097 39 1 0 3.163809 4.934624 8.549071 40 1 0 1.454552 5.937032 7.061515 41 1 0 1.972609 8.706131 2.481040 42 1 0 0.543386 10.955660 -0.885227 43 1 0 -1.529824 11.547838 0.425536 44 1 0 -0.974928 11.057088 4.874121 45 1 0 -0.276426 10.078951 6.177753 46 1 0 -0.498366 6.482901 3.651090 47 1 0 -2.273725 6.494756 3.601387 48 1 0 -1.346467 7.412746 2.400484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893171 0.000000 3 F 8.733754 5.428514 0.000000 4 O 4.621971 4.241504 4.796037 0.000000 5 N 5.414234 3.858016 5.491370 2.827885 0.000000 6 N 5.918007 5.159205 6.045156 3.047644 1.349147 7 N 7.604131 5.268399 5.338118 4.416652 2.190415 8 N 2.553793 5.229309 7.394456 2.726991 4.351594 9 N 9.344848 12.619546 13.023513 8.918716 10.074144 10 C 7.198485 5.800252 5.912998 3.990546 2.080815 11 C 6.558984 3.965870 5.037104 3.753441 1.344738 12 C 4.052459 3.005772 5.794386 2.422954 1.442429 13 C 4.016674 2.878497 4.879949 1.405044 2.474880 14 C 2.853987 2.985705 5.900309 2.441658 3.831610 15 C 3.744810 3.802980 5.648878 2.946835 5.025150 16 C 1.735287 4.200177 7.172781 2.922451 4.250534 17 C 1.714940 6.302309 9.520370 4.940260 5.874743 18 C 2.541740 6.310402 8.754518 4.026002 5.293376 19 C 8.184113 11.505263 12.134482 7.885884 9.077396 20 C 3.979965 7.583805 9.424296 4.683525 5.988102 21 C 4.700463 8.667753 10.762973 5.996100 6.959894 22 C 6.075074 9.888241 11.539803 6.874515 7.862353 23 C 6.759603 10.151819 11.112237 6.676460 7.915873 24 C 6.290311 9.249873 9.821259 5.529387 7.076765 25 C 4.973013 7.936110 8.907053 4.400213 6.065582 26 C 5.254813 2.375976 3.627872 2.357673 2.958184 27 C 6.423556 3.626432 2.351183 2.647273 3.572671 28 C 7.602496 4.082148 1.346378 4.033711 4.571775 29 C 7.848460 3.620339 2.355936 4.946552 5.045833 30 C 6.926590 2.346917 3.614131 4.796957 4.628483 31 C 5.593942 1.355652 4.073115 3.684536 3.622257 32 H 7.993293 6.874454 6.524155 4.708075 3.122816 33 H 6.729173 3.345728 4.853807 4.246173 2.133525 34 H 4.077084 4.769214 5.746981 0.978850 3.236703 35 H 2.858964 2.265114 6.244413 3.361210 4.105457 36 H 2.451050 7.214455 10.600104 6.001614 6.793125 37 H 4.426898 8.677695 11.295094 6.499808 7.202962 38 H 6.776660 10.749605 12.580363 7.893296 8.701915 39 H 7.115661 9.692843 9.658106 5.724990 7.417039 40 H 4.911202 7.321503 7.914966 3.567299 5.593119 41 H 6.561668 4.514848 2.592999 2.248546 3.694381 42 H 8.887281 4.508544 2.599758 5.991414 6.008512 43 H 7.368514 2.559790 4.514131 5.766997 5.365266 44 H 4.108700 2.313053 6.128133 3.364916 2.072395 45 H 3.472746 3.844694 6.735620 2.717705 2.046492 46 H 4.221845 4.646606 5.538223 2.604087 5.144198 47 H 3.518550 4.379306 6.626877 3.933269 5.938441 48 H 4.646069 3.475187 4.927560 3.337889 5.216113 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428682 6.389683 0.000000 9 N 9.081745 11.159624 7.616890 0.000000 10 C 1.321598 1.358164 5.709051 9.847549 0.000000 11 C 2.203397 1.322046 5.621577 11.239030 2.086615 12 C 2.430501 3.595007 3.343635 9.958969 3.466766 13 C 3.268433 4.342378 2.936232 9.932567 4.233658 14 C 4.599307 5.839095 2.466973 10.019208 5.691046 15 C 5.704436 6.833322 3.156326 10.327280 6.707234 16 C 4.710481 6.397721 1.304290 8.879951 5.968040 17 C 5.996145 8.001300 2.305012 7.760184 7.316612 18 C 5.206879 7.320627 1.376171 6.856120 6.511090 19 C 8.152268 10.289634 6.471215 1.163350 9.004966 20 C 5.574365 7.804124 2.454857 5.389467 6.796847 21 C 6.461357 8.718339 3.724409 4.831537 7.647338 22 C 7.174226 9.428687 4.867729 3.509044 8.249716 23 C 7.105867 9.309518 5.075062 2.592283 8.080158 24 C 6.307385 8.456566 4.238823 3.509302 7.275999 25 C 5.491254 7.665152 2.858263 4.832204 6.594108 26 C 3.957183 4.230312 4.394356 11.253172 4.541229 27 C 4.285922 4.257656 5.157056 11.402374 4.592349 28 C 5.350031 4.781151 6.511978 12.711332 5.402318 29 C 6.050675 5.253970 7.185976 13.809654 6.094387 30 C 5.822846 5.227415 6.663072 13.695302 6.055153 31 C 4.845992 4.735313 5.331352 12.482858 5.328963 32 H 2.100625 2.150666 6.334737 9.547826 1.081667 33 H 3.230928 2.150416 6.103824 12.181895 3.146738 34 H 3.243113 4.991776 1.871848 8.084176 4.357735 35 H 5.084458 6.085142 3.317764 10.924886 6.118961 36 H 6.860073 8.892975 3.349006 7.722099 8.169892 37 H 6.823478 9.041525 4.066001 5.637485 8.039276 38 H 7.994570 10.234997 5.828119 3.490093 9.041230 39 H 6.579993 8.606336 4.881070 3.490951 7.420891 40 H 5.109776 7.162043 2.511455 5.648263 6.180116 41 H 4.072191 4.329052 4.902322 10.586740 4.387540 42 H 6.987819 5.959498 8.262293 14.807527 6.901812 43 H 6.627961 5.917293 7.425743 14.614051 6.839230 44 H 3.262678 3.967535 4.052631 10.891572 4.125049 45 H 2.527356 4.201094 2.745521 9.134499 3.762619 46 H 5.591150 6.853133 2.959124 9.580185 6.575817 47 H 6.617722 7.836891 3.472847 10.541526 7.685004 48 H 6.028959 6.810029 4.157514 11.270935 6.880144 11 12 13 14 15 11 C 0.000000 12 C 2.515770 0.000000 13 C 3.324621 1.554222 0.000000 14 C 4.741730 2.544915 1.562861 0.000000 15 C 5.811141 3.913760 2.553552 1.532996 0.000000 16 C 5.413852 2.953153 2.505731 1.501884 2.481028 17 C 7.162723 4.732633 4.781301 3.914689 4.691840 18 C 6.619505 4.331704 4.226563 3.661955 4.345263 19 C 10.280822 8.883317 8.850639 8.888964 9.227985 20 C 7.321061 5.299350 5.225550 4.916097 5.463663 21 C 8.295322 6.323308 6.462097 6.129646 6.763729 22 C 9.166608 7.399329 7.522789 7.323875 7.871943 23 C 9.169383 7.597786 7.555067 7.514598 7.902857 24 C 8.297989 6.772617 6.532886 6.569564 6.831066 25 C 7.331703 5.582487 5.284254 5.209776 5.523469 26 C 3.187089 2.502825 1.520208 2.534756 3.001391 27 C 3.557526 3.558764 2.529382 3.631771 3.688129 28 C 4.185426 4.691577 3.804258 4.784194 4.697680 29 C 4.494122 5.048805 4.347020 5.135730 5.138167 30 C 4.200499 4.366723 3.844402 4.425718 4.666246 31 C 3.551861 3.092123 2.557076 3.118733 3.625090 32 H 3.131246 4.454038 5.157537 6.595832 7.552593 33 H 1.080664 2.847596 3.526536 4.801369 5.821346 34 H 4.364762 2.663513 1.921355 2.472136 3.048940 35 H 4.863021 2.745063 2.170144 1.093044 2.158205 36 H 8.081076 5.685929 5.840123 4.953268 5.697657 37 H 8.534789 6.468546 6.753649 6.299214 7.052479 38 H 9.998021 8.253987 8.482703 8.257836 8.857735 39 H 8.554716 7.242260 6.880390 7.045077 7.164530 40 H 6.798242 5.117243 4.578751 4.582196 4.735968 41 H 3.863786 3.802595 2.722958 3.875165 3.838180 42 H 5.318125 6.093952 5.431341 6.189488 6.109501 43 H 4.863866 5.049451 4.694523 5.099557 5.379639 44 H 2.727859 1.090508 2.193505 2.811134 4.225805 45 H 3.309892 1.091115 2.181703 2.753217 4.188193 46 H 5.988430 4.210902 2.772399 2.166508 1.092399 47 H 6.772871 4.711506 3.507575 2.172276 1.092945 48 H 5.768978 4.233586 2.815853 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726415 6.610153 5.692775 0.000000 20 C 3.590448 2.535614 1.466761 4.226117 0.000000 21 C 4.716927 3.032162 2.500745 3.716797 1.403202 22 C 5.971899 4.410160 3.771767 2.451249 2.424116 23 C 6.314501 5.205638 4.263852 1.428933 2.797185 24 C 5.532192 4.942877 3.760028 2.451194 2.424733 25 C 4.148585 3.760435 2.481918 3.717147 1.402993 26 C 3.850544 6.217394 5.715597 10.202032 6.705088 27 C 4.868775 7.214292 6.515893 10.419008 7.308429 28 C 6.129093 8.515550 7.875195 11.751058 8.693012 29 C 6.577132 8.977059 8.523960 12.809242 9.494924 30 C 5.864791 8.201904 7.933822 12.641619 9.044844 31 C 4.514012 6.830174 6.574582 11.406406 7.713087 32 H 6.758724 7.926889 7.031323 8.800988 7.105744 33 H 5.676861 7.564038 7.156354 11.193158 8.008735 34 H 2.412581 4.131547 3.108342 7.020822 3.706415 35 H 2.121051 4.272452 4.332268 9.781110 5.694181 36 H 3.491443 1.081058 2.215521 6.611643 2.942263 37 H 4.824475 2.746885 2.727972 4.584403 2.163214 38 H 6.862374 5.077628 4.648240 2.673125 3.409001 39 H 6.175217 5.882381 4.631248 2.673439 3.409764 40 H 3.766965 4.026877 2.681386 4.593311 2.152999 41 H 4.889195 7.110243 6.236238 9.646785 6.839686 42 H 7.644925 10.048577 9.603924 13.824362 10.567539 43 H 6.510090 8.765728 8.639056 13.542077 9.826073 44 H 3.359273 5.080052 4.953179 9.799768 6.063413 45 H 2.559117 3.872545 3.486211 8.044696 4.415629 46 H 2.756283 4.797755 4.168789 8.517899 5.050188 47 H 2.702932 4.532669 4.420977 9.432966 5.596820 48 H 3.435156 5.726841 5.396878 10.189243 6.502771 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411227 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967969 8.999636 8.949173 7.849392 6.649536 27 C 8.626941 9.520540 9.268553 8.057360 6.989113 28 C 10.013239 10.904841 10.627425 9.395443 8.354293 29 C 10.780180 11.772919 11.622209 10.444008 9.319465 30 C 10.267454 11.363556 11.376840 10.291313 9.073646 31 C 8.911891 10.034645 10.110747 9.076584 7.823976 32 H 7.865400 8.297442 8.021013 7.270877 6.783126 33 H 9.012749 9.970612 10.030405 9.139881 8.091194 34 H 5.029797 5.920521 5.767947 4.661182 3.470795 35 H 6.797956 8.064100 8.383657 7.524504 6.151330 36 H 2.940046 4.261538 5.278859 5.290426 4.290534 37 H 1.085433 2.135516 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144950 1.084695 41 H 8.174247 8.951515 8.567816 7.305562 6.341040 42 H 11.858746 12.839024 12.658809 11.460796 10.359808 43 H 11.003310 12.152292 12.248382 11.207905 9.956668 44 H 7.008975 8.164314 8.484997 7.726788 6.498047 45 H 5.334371 6.431906 6.740068 6.042514 4.861871 46 H 6.414692 7.393624 7.255635 6.089186 4.861863 47 H 6.811107 7.960426 8.092333 7.110059 5.798240 48 H 7.818067 8.910431 8.888888 7.764416 6.488259 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507278 5.412196 6.187507 6.972808 7.047341 33 H 3.029413 3.508803 3.876251 3.858910 3.416970 34 H 3.192587 3.612351 4.998959 5.878808 5.632094 35 H 2.761867 4.048082 5.009125 5.062323 4.101982 36 H 7.271813 8.289961 9.586953 10.019027 9.199572 37 H 8.272351 9.073370 10.446755 11.099618 10.461933 38 H 9.975251 10.539580 11.924871 12.764229 12.310571 39 H 8.075262 8.096832 9.378985 10.520029 10.510164 40 H 5.840306 6.067393 7.410416 8.422139 8.265145 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383488 2.165420 1.084906 44 H 2.739429 3.977595 4.907963 4.960369 4.030943 45 H 3.453173 4.465097 5.683943 6.108618 5.413808 46 H 3.330036 3.685496 4.786084 5.491238 5.257727 47 H 4.009207 4.748959 5.679613 6.002466 5.433546 48 H 2.665092 3.207628 3.966945 4.283535 3.885937 31 32 33 34 35 31 C 0.000000 32 H 6.363711 0.000000 33 H 2.966034 4.162851 0.000000 34 H 4.428285 4.985634 4.936318 0.000000 35 H 2.822194 7.099960 4.713780 3.478327 0.000000 36 H 7.829352 8.731987 8.488216 5.171439 5.219358 37 H 9.082480 8.325756 9.186833 5.558674 6.815438 38 H 10.966868 9.046331 10.806810 6.942778 8.936763 39 H 9.374296 7.324012 9.421186 4.961543 8.060672 40 H 7.073783 6.435842 7.515852 2.703062 5.604247 41 H 3.371248 5.057589 4.094081 3.176231 4.531428 42 H 3.392062 7.729901 4.620959 6.934223 6.071509 43 H 2.137773 7.851784 3.940323 6.552803 4.572821 44 H 2.797356 5.163323 2.684245 3.641854 2.564911 45 H 4.096417 4.613598 3.793023 2.552826 3.055640 46 H 4.260107 7.310224 6.158670 2.615569 3.063796 47 H 4.433334 8.529889 6.745869 3.862377 2.517328 48 H 3.079622 7.764990 5.621538 3.717255 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324856 0.000000 38 H 4.726966 2.462526 0.000000 39 H 6.304203 4.963924 4.307898 0.000000 40 H 4.757353 4.302272 4.962781 2.477742 0.000000 41 H 8.185448 8.731984 9.991569 7.243219 5.377457 42 H 11.087160 12.184141 13.834816 11.494585 9.442857 43 H 9.714935 11.114588 13.068603 11.478529 9.188246 44 H 5.965961 7.011563 8.965270 8.253422 6.074705 45 H 4.771302 5.428300 7.243954 6.627403 4.575240 46 H 5.813993 6.860849 8.424720 6.308638 3.967727 47 H 5.432695 7.011849 8.900475 7.515342 5.116990 48 H 6.732080 8.111634 9.907422 8.018030 5.634594 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465625 5.956984 4.509840 0.000000 45 H 4.539656 7.164245 6.067672 1.773165 0.000000 46 H 3.523845 6.455152 6.092757 4.758792 4.400552 47 H 4.916981 6.925712 6.014405 4.911374 4.844927 48 H 3.563088 5.188418 4.586178 4.420198 4.745672 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327058 0.0737500 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8660345729 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8116281024 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= 0.000016 0.000005 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2605. 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 3.55D-15 for 2605. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2413 609. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000250 -0.000003011 -0.000001860 2 9 -0.000000529 -0.000001572 -0.000000960 3 9 0.000002131 0.000002615 0.000001286 4 8 0.000000659 0.000000763 0.000000362 5 7 -0.000002123 0.000000696 0.000000905 6 7 -0.000002284 0.000001465 0.000001262 7 7 -0.000002743 0.000002249 0.000001904 8 7 0.000000392 -0.000000853 -0.000000724 9 7 0.000000163 0.000001945 0.000001270 10 6 -0.000002736 0.000002279 0.000001935 11 6 -0.000002357 0.000000971 0.000001120 12 6 -0.000001371 -0.000000294 0.000000046 13 6 0.000000018 -0.000000149 -0.000000124 14 6 0.000000791 -0.000001243 -0.000000978 15 6 0.000002265 -0.000001174 -0.000001155 16 6 0.000000446 -0.000001698 -0.000001063 17 6 -0.000000363 -0.000002556 -0.000001548 18 6 0.000000020 -0.000001385 -0.000000873 19 6 -0.000000111 0.000001543 0.000000682 20 6 0.000000020 -0.000000664 -0.000000504 21 6 -0.000000680 -0.000001103 -0.000000458 22 6 -0.000000595 -0.000000429 -0.000000169 23 6 0.000000212 0.000000625 0.000000487 24 6 0.000000784 0.000001099 0.000000717 25 6 0.000000818 0.000000419 0.000000126 26 6 0.000000566 0.000000143 0.000000024 27 6 0.000001134 0.000001238 0.000000649 28 6 0.000001443 0.000001604 0.000000720 29 6 0.000001131 0.000000848 0.000000347 30 6 0.000000424 -0.000000222 -0.000000177 31 6 0.000000187 -0.000000516 -0.000000419 32 1 -0.000003005 0.000003061 0.000002483 33 1 -0.000002300 0.000000713 0.000000825 34 1 0.000000562 0.000000470 0.000000163 35 1 0.000000363 -0.000001998 -0.000001312 36 1 -0.000000729 -0.000003134 -0.000001880 37 1 -0.000001312 -0.000001905 -0.000000963 38 1 -0.000001257 -0.000000688 -0.000000237 39 1 0.000001361 0.000001967 0.000000971 40 1 0.000001341 0.000000720 0.000000211 41 1 0.000001465 0.000001835 0.000000919 42 1 0.000001366 0.000001139 0.000000481 43 1 0.000000159 -0.000000817 -0.000000548 44 1 -0.000001822 -0.000001033 -0.000000277 45 1 -0.000001697 -0.000000644 -0.000000119 46 1 0.000002716 -0.000000429 -0.000000757 47 1 0.000002733 -0.000001928 -0.000001715 48 1 0.000002596 -0.000000965 -0.000001075 ------------------------------------------------------------------- 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 0.000000264 RMS 0.000000042 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= 2.96D-11 DEPred=-9.40D-12 R=-3.15D+00 Trust test=-3.15D+00 RLast= 6.44D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00220 0.00271 0.00315 0.00427 0.00786 Eigenvalues --- 0.00867 0.00967 0.01513 0.01612 0.01656 Eigenvalues --- 0.01812 0.01902 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02181 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02289 0.02308 0.02435 Eigenvalues --- 0.02492 0.02590 0.02969 0.03390 0.04681 Eigenvalues --- 0.04802 0.04898 0.05260 0.05526 0.05565 Eigenvalues --- 0.05637 0.06069 0.06159 0.06748 0.07312 Eigenvalues --- 0.07372 0.08468 0.08499 0.09371 0.12750 Eigenvalues --- 0.15296 0.15730 0.15817 0.15925 0.15988 Eigenvalues --- 0.15999 0.16002 0.16005 0.16009 0.16021 Eigenvalues --- 0.16041 0.16099 0.16193 0.17114 0.18574 Eigenvalues --- 0.19345 0.20639 0.21410 0.22015 0.22103 Eigenvalues --- 0.22554 0.22968 0.23433 0.23713 0.24002 Eigenvalues --- 0.24382 0.24742 0.24963 0.24989 0.25076 Eigenvalues --- 0.25262 0.25465 0.25832 0.26075 0.27548 Eigenvalues --- 0.27987 0.29325 0.29757 0.30253 0.30641 Eigenvalues --- 0.31970 0.33690 0.34393 0.34462 0.34588 Eigenvalues --- 0.34604 0.34839 0.34891 0.34987 0.35303 Eigenvalues --- 0.35365 0.35390 0.35428 0.35435 0.35460 Eigenvalues --- 0.35658 0.35919 0.36042 0.36723 0.37219 Eigenvalues --- 0.40727 0.41431 0.42297 0.42366 0.42890 Eigenvalues --- 0.43033 0.43842 0.45376 0.46431 0.46626 Eigenvalues --- 0.46812 0.47074 0.47219 0.47411 0.47797 Eigenvalues --- 0.48311 0.48456 0.49568 0.51935 0.52419 Eigenvalues --- 0.53278 0.54275 0.54775 0.56129 0.59499 Eigenvalues --- 0.64095 0.67633 1.25877 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-3.70627143D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19751865D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003124 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 0.00000 0.00000 -0.00000 -0.00000 3.27922 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R4 2.54429 0.00000 0.00000 -0.00000 -0.00000 2.54428 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.84976 -0.00000 0.00000 -0.00000 -0.00000 1.84976 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54119 0.00000 0.00000 0.00000 0.00000 2.54119 R9 2.72580 -0.00000 0.00000 -0.00000 -0.00000 2.72580 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49830 0.00000 0.00000 0.00000 0.00000 2.49830 R13 2.46475 -0.00000 0.00000 0.00000 0.00000 2.46475 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70029 -0.00000 0.00000 -0.00000 -0.00000 2.70029 R33 2.65167 0.00000 0.00000 0.00000 0.00000 2.65167 R34 2.65127 0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65140 -0.00000 0.00000 0.00000 0.00000 2.65140 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64971 -0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 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 1.56443 -0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85047 0.00000 0.00000 -0.00000 -0.00000 1.85047 A3 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11243 0.00000 0.00000 -0.00000 -0.00000 2.11243 A5 2.25108 0.00000 0.00000 0.00000 0.00000 2.25108 A6 1.78642 0.00000 0.00000 0.00000 0.00000 1.78642 A7 1.78448 -0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96125 0.00000 0.00000 0.00000 0.00000 1.96125 A9 2.01067 0.00000 0.00000 0.00000 0.00000 2.01067 A10 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A11 2.15103 -0.00000 0.00000 0.00000 0.00000 2.15103 A12 1.92756 0.00000 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 1.94258 -0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90267 0.00000 0.00000 0.00000 0.00000 1.90268 A17 1.86640 0.00000 0.00000 -0.00000 -0.00000 1.86640 A18 1.93475 0.00000 0.00000 0.00000 0.00000 1.93475 A19 1.91788 0.00000 0.00000 -0.00000 -0.00000 1.91787 A20 1.89779 -0.00000 0.00000 -0.00000 -0.00000 1.89779 A21 1.91674 -0.00000 0.00000 -0.00000 -0.00000 1.91674 A22 1.93029 -0.00000 0.00000 0.00000 0.00000 1.93029 A23 1.87349 -0.00000 0.00000 -0.00000 -0.00000 1.87349 A24 1.91044 0.00000 0.00000 0.00000 0.00000 1.91044 A25 1.90219 0.00000 0.00000 0.00000 0.00000 1.90219 A26 1.93024 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A27 1.93973 -0.00000 0.00000 0.00000 0.00000 1.93973 A28 1.91418 0.00000 0.00000 0.00000 0.00000 1.91418 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91406 -0.00000 0.00000 -0.00000 -0.00000 1.91405 A31 1.90935 0.00000 0.00000 -0.00000 -0.00000 1.90935 A32 1.89582 -0.00000 0.00000 -0.00000 -0.00000 1.89582 A33 1.92139 -0.00000 0.00000 -0.00000 -0.00000 1.92139 A34 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A35 1.92829 0.00000 0.00000 0.00000 0.00000 1.92829 A36 1.89764 0.00000 0.00000 0.00000 0.00000 1.89764 A37 1.89452 0.00000 0.00000 0.00000 0.00000 1.89452 A38 1.89240 0.00000 0.00000 0.00000 0.00000 1.89240 A39 1.98203 0.00000 0.00000 0.00000 0.00000 1.98203 A40 2.15582 0.00000 0.00000 -0.00000 -0.00000 2.15581 A41 2.14534 -0.00000 0.00000 0.00000 0.00000 2.14534 A42 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10815 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A44 2.24822 0.00000 0.00000 0.00000 0.00000 2.24822 A45 1.99045 -0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08372 -0.00000 0.00000 0.00000 0.00000 2.08372 A47 2.20894 0.00000 0.00000 0.00000 0.00000 2.20894 A48 2.11562 0.00000 0.00000 0.00000 0.00000 2.11562 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07813 -0.00000 0.00000 -0.00000 -0.00000 2.07813 A51 2.10696 -0.00000 0.00000 0.00000 0.00000 2.10696 A52 2.09791 0.00000 0.00000 0.00000 0.00000 2.09791 A53 2.07814 -0.00000 0.00000 -0.00000 -0.00000 2.07814 A54 2.08860 0.00000 0.00000 0.00000 0.00000 2.08860 A55 2.10152 -0.00000 0.00000 -0.00000 -0.00000 2.10152 A56 2.09302 0.00000 0.00000 -0.00000 -0.00000 2.09302 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09348 0.00000 0.00000 0.00000 0.00000 2.09348 A59 2.09722 0.00000 0.00000 -0.00000 -0.00000 2.09722 A60 2.08824 0.00000 0.00000 0.00000 0.00000 2.08824 A61 2.09302 0.00000 0.00000 0.00000 0.00000 2.09302 A62 2.10192 -0.00000 0.00000 -0.00000 -0.00000 2.10192 A63 2.10717 -0.00000 0.00000 0.00000 0.00000 2.10717 A64 2.08254 0.00000 0.00000 0.00000 0.00000 2.08254 A65 2.09345 -0.00000 0.00000 -0.00000 -0.00000 2.09345 A66 2.10013 -0.00000 0.00000 0.00000 0.00000 2.10013 A67 2.13671 0.00000 0.00000 0.00000 0.00000 2.13671 A68 2.04572 -0.00000 0.00000 -0.00000 -0.00000 2.04572 A69 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08747 -0.00000 0.00000 -0.00000 -0.00000 2.08747 A71 2.10189 -0.00000 0.00000 -0.00000 -0.00000 2.10189 A72 2.07048 -0.00000 0.00000 0.00000 0.00000 2.07048 A73 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A74 2.13573 -0.00000 0.00000 -0.00000 -0.00000 2.13573 A75 2.06327 -0.00000 0.00000 0.00000 0.00000 2.06327 A76 2.10042 0.00000 0.00000 -0.00000 -0.00000 2.10042 A77 2.11950 0.00000 0.00000 -0.00000 -0.00000 2.11950 A78 2.08233 0.00000 0.00000 -0.00000 -0.00000 2.08233 A79 2.11929 -0.00000 0.00000 -0.00000 -0.00000 2.11929 A80 2.08156 -0.00000 0.00000 0.00000 0.00000 2.08156 A81 2.08326 0.00000 0.00000 -0.00000 -0.00000 2.08326 A82 2.05437 -0.00000 0.00000 -0.00000 -0.00000 2.05437 A83 2.14550 0.00000 0.00000 0.00000 0.00000 2.14550 A84 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14206 0.00000 0.00000 0.00000 0.00000 3.14206 D1 0.00074 -0.00000 0.00000 -0.00000 -0.00000 0.00074 D2 3.14060 -0.00000 0.00000 -0.00001 -0.00001 3.14059 D3 0.00746 0.00000 0.00000 0.00000 0.00000 0.00746 D4 -3.10984 0.00000 0.00000 -0.00000 -0.00000 -3.10984 D5 1.28385 0.00000 0.00000 -0.00000 -0.00000 1.28385 D6 -0.82652 -0.00000 0.00000 -0.00000 -0.00000 -0.82652 D7 -2.93370 0.00000 0.00000 0.00000 0.00000 -2.93370 D8 0.00848 0.00000 0.00000 0.00000 0.00000 0.00848 D9 3.06138 -0.00000 0.00000 0.00000 0.00000 3.06138 D10 -0.01004 -0.00000 0.00000 -0.00000 -0.00000 -0.01004 D11 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D12 -3.05385 -0.00000 0.00000 -0.00000 -0.00000 -3.05385 D13 0.09595 0.00000 0.00000 -0.00000 -0.00000 0.09595 D14 -1.55451 -0.00000 0.00000 -0.00002 -0.00002 -1.55453 D15 2.58923 -0.00000 0.00000 -0.00003 -0.00003 2.58920 D16 0.54034 -0.00000 0.00000 -0.00003 -0.00003 0.54031 D17 1.47965 -0.00000 0.00000 -0.00002 -0.00002 1.47962 D18 -0.65980 -0.00000 0.00000 -0.00003 -0.00003 -0.65983 D19 -2.70869 -0.00000 0.00000 -0.00003 -0.00003 -2.70872 D20 -0.00450 -0.00000 0.00000 0.00000 0.00000 -0.00450 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D23 -3.13479 -0.00000 0.00000 -0.00000 -0.00000 -3.13479 D24 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D25 3.13966 0.00000 0.00000 0.00000 0.00000 3.13966 D26 -0.00881 0.00000 0.00000 0.00000 0.00000 -0.00881 D27 3.13451 0.00000 0.00000 0.00001 0.00001 3.13451 D28 0.01492 0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13811 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000184 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.673180D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995444 7.984295 6.706313 2 9 0 -2.014302 10.796750 2.824214 3 9 0 2.463713 9.476334 0.054260 4 8 0 1.049212 8.394201 4.507364 5 7 0 1.083046 11.160031 5.095514 6 7 0 2.108691 10.875573 5.924570 7 7 0 2.700892 12.490019 4.453934 8 7 0 -0.529430 7.361507 6.476605 9 7 0 3.814991 4.264245 11.912597 10 6 0 3.051110 11.699974 5.501687 11 6 0 1.454099 12.114975 4.224467 12 6 0 -0.144465 10.404115 5.144605 13 6 0 -0.084092 9.167667 4.204840 14 6 0 -1.387656 8.322027 4.372606 15 6 0 -1.376634 7.099762 3.447387 16 6 0 -1.519683 7.874244 5.800091 17 6 0 -2.201418 7.296713 8.061957 18 6 0 -0.888168 7.035722 7.764633 19 6 0 3.016091 4.736466 11.211062 20 6 0 0.111763 6.450627 8.664182 21 6 0 -0.089876 6.417267 10.052421 22 6 0 0.857251 5.852815 10.892008 23 6 0 2.034532 5.316029 10.349380 24 6 0 2.251875 5.351080 8.964604 25 6 0 1.295169 5.914840 8.134207 26 6 0 0.062852 9.644523 2.768856 27 6 0 1.203637 9.323502 2.033379 28 6 0 1.350553 9.800480 0.738757 29 6 0 0.394163 10.599676 0.128419 30 6 0 -0.749353 10.926288 0.851617 31 6 0 -0.894020 10.448227 2.145029 32 1 0 4.024366 11.736117 5.972294 33 1 0 0.792832 12.501715 3.462238 34 1 0 0.850013 7.941972 5.352323 35 1 0 -2.242500 8.956753 4.125407 36 1 0 -2.739552 7.104401 8.979624 37 1 0 -0.985714 6.851796 10.484651 38 1 0 0.697453 5.832348 11.965089 39 1 0 3.163857 4.934722 8.549081 40 1 0 1.454596 5.937118 7.061524 41 1 0 1.972594 8.706119 2.481030 42 1 0 0.543369 10.955644 -0.885239 43 1 0 -1.529830 11.547843 0.425533 44 1 0 -0.974918 11.057102 4.874121 45 1 0 -0.276425 10.078957 6.177751 46 1 0 -0.498377 6.482910 3.651086 47 1 0 -2.273736 6.494767 3.601393 48 1 0 -1.346484 7.412757 2.400485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893183 0.000000 3 F 8.733750 5.428514 0.000000 4 O 4.621974 4.241504 4.796036 0.000000 5 N 5.414246 3.858023 5.491386 2.827875 0.000000 6 N 5.918007 5.159214 6.045201 3.047651 1.349147 7 N 7.604144 5.268415 5.338135 4.416630 2.190415 8 N 2.553793 5.229312 7.394452 2.726991 4.351584 9 N 9.344848 12.619548 13.023516 8.918718 10.074125 10 C 7.198487 5.800265 5.913043 3.990540 2.080815 11 C 6.559002 3.965883 5.037099 3.753414 1.344738 12 C 4.052473 3.005773 5.794393 2.422952 1.442429 13 C 4.016679 2.878498 4.879949 1.405044 2.474879 14 C 2.853986 2.985709 5.900303 2.441658 3.831610 15 C 3.744802 3.802984 5.648864 2.946837 5.025149 16 C 1.735287 4.200183 7.172776 2.922451 4.250532 17 C 1.714940 6.302319 9.520368 4.940264 5.874752 18 C 2.541740 6.310409 8.754516 4.026005 5.293374 19 C 8.184114 11.505265 12.134484 7.885886 9.077377 20 C 3.979966 7.583810 9.424295 4.683527 5.988094 21 C 4.700462 8.667772 10.762989 5.996119 6.959920 22 C 6.075073 9.888256 11.539818 6.874531 7.862370 23 C 6.759604 10.151822 11.112238 6.676463 7.915858 24 C 6.290314 9.249863 9.821243 5.529373 7.076717 25 C 4.973016 7.936099 8.907035 4.400195 6.065532 26 C 5.254817 2.375976 3.627872 2.357673 2.958191 27 C 6.423556 3.626433 2.351183 2.647272 3.572682 28 C 7.602496 4.082149 1.346377 4.033711 4.571790 29 C 7.848461 3.620339 2.355936 4.946551 5.045849 30 C 6.926595 2.346916 3.614131 4.796957 4.628497 31 C 5.593948 1.355652 4.073115 3.684536 3.622267 32 H 7.993290 6.874469 6.524215 4.708074 3.122816 33 H 6.729201 3.345741 4.853771 4.246138 2.133525 34 H 4.077085 4.769213 5.746979 0.978850 3.236689 35 H 2.858964 2.265120 6.244409 3.361209 4.105460 36 H 2.451048 7.214464 10.600102 6.001619 6.793136 37 H 4.426896 8.677727 11.295123 6.499838 7.203017 38 H 6.776658 10.749628 12.580388 7.893319 8.701951 39 H 7.115664 9.692823 9.658076 5.724962 7.416965 40 H 4.911208 7.321480 7.914930 3.567257 5.593037 41 H 6.561665 4.514848 2.592999 2.248545 3.694388 42 H 8.887281 4.508544 2.599758 5.991413 6.008529 43 H 7.368520 2.559790 4.514131 5.766997 5.365281 44 H 4.108722 2.313055 6.128138 3.364916 2.072396 45 H 3.472758 3.844692 6.735626 2.717703 2.046490 46 H 4.221838 4.646608 5.538205 2.604089 5.144194 47 H 3.518534 4.379312 6.626863 3.933271 5.938440 48 H 4.646061 3.475189 4.927547 3.337894 5.216115 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428667 6.389665 0.000000 9 N 9.081717 11.159580 7.616891 0.000000 10 C 1.321598 1.358164 5.709031 9.847505 0.000000 11 C 2.203397 1.322046 5.621563 11.239000 2.086615 12 C 2.430499 3.595007 3.343634 9.958966 3.466765 13 C 3.268442 4.342373 2.936232 9.932568 4.233661 14 C 4.599308 5.839092 2.466975 10.019211 5.691046 15 C 5.704443 6.833316 3.156331 10.327289 6.707236 16 C 4.710474 6.397715 1.304290 8.879953 5.968032 17 C 5.996140 8.001305 2.305012 7.760184 7.316607 18 C 5.206866 7.320617 1.376171 6.856121 6.511075 19 C 8.152240 10.289592 6.471216 1.163351 9.004923 20 C 5.574347 7.804103 2.454857 5.389467 6.796822 21 C 6.461373 8.718357 3.724413 4.831536 7.647350 22 C 7.174235 9.428694 4.867733 3.509043 8.249718 23 C 7.105842 9.309482 5.075064 2.592282 8.080119 24 C 6.307324 8.456489 4.238822 3.509303 7.275921 25 C 5.491192 7.665080 2.858260 4.832204 6.594033 26 C 3.957205 4.230318 4.394356 11.253174 4.541248 27 C 4.285956 4.257663 5.157054 11.402377 4.592379 28 C 5.350070 4.781169 6.511975 12.711335 5.402358 29 C 6.050710 5.253996 7.185975 13.809656 6.094427 30 C 5.822872 5.227441 6.663072 13.695304 6.055185 31 C 4.846011 4.735330 5.331353 12.482860 5.328985 32 H 2.100625 2.150666 6.334714 9.547770 1.081667 33 H 3.230928 2.150416 6.103813 12.181868 3.146738 34 H 3.243108 4.991751 1.871848 8.084179 4.357719 35 H 5.084459 6.085148 3.317763 10.924887 6.118964 36 H 6.860069 8.892984 3.349007 7.722102 8.169890 37 H 6.823522 9.041579 4.066009 5.637483 8.039323 38 H 7.994597 10.235028 5.828124 3.490092 9.041256 39 H 6.579905 8.606223 4.881066 3.490953 7.420779 40 H 5.109681 7.161933 2.511448 5.648263 6.180004 41 H 4.072226 4.329050 4.902318 10.586743 4.387567 42 H 6.987856 5.959529 8.262292 14.807529 6.901856 43 H 6.627985 5.917323 7.425745 14.614053 6.839261 44 H 3.262673 3.967541 4.052634 10.891569 4.125049 45 H 2.527346 4.201093 2.745516 9.134496 3.762613 46 H 5.591156 6.853119 2.959131 9.580197 6.575815 47 H 6.617724 7.836886 3.472849 10.541533 7.685004 48 H 6.028972 6.810029 4.157518 11.270946 6.880154 11 12 13 14 15 11 C 0.000000 12 C 2.515771 0.000000 13 C 3.324611 1.554222 0.000000 14 C 4.741727 2.544916 1.562860 0.000000 15 C 5.811132 3.913762 2.553552 1.532997 0.000000 16 C 5.413850 2.953156 2.505732 1.501884 2.481028 17 C 7.162736 4.732646 4.781306 3.914689 4.691834 18 C 6.619502 4.331710 4.226566 3.661956 4.345263 19 C 10.280794 8.883313 8.850640 8.888966 9.227992 20 C 7.321050 5.299353 5.225553 4.916098 5.463666 21 C 8.295347 6.323337 6.462116 6.129653 6.763728 22 C 9.166623 7.399352 7.522805 7.323880 7.871944 23 C 9.169359 7.597785 7.555069 7.514601 7.902864 24 C 8.297928 6.772591 6.532873 6.569562 6.831079 25 C 7.331644 5.582459 5.284238 5.209773 5.523481 26 C 3.187083 2.502827 1.520208 2.534755 3.001388 27 C 3.557516 3.558769 2.529382 3.631767 3.688120 28 C 4.185424 4.691583 3.804259 4.784189 4.697670 29 C 4.494130 5.048811 4.347020 5.135726 5.138158 30 C 4.200511 4.366727 3.844402 4.425717 4.666241 31 C 3.551869 3.092125 2.557076 3.118734 3.625089 32 H 3.131246 4.454037 5.157544 6.595832 7.552598 33 H 1.080664 2.847598 3.526518 4.801363 5.821331 34 H 4.364737 2.663509 1.921353 2.472135 3.048943 35 H 4.863026 2.745064 2.170143 1.093044 2.158205 36 H 8.081094 5.685944 5.840128 4.953267 5.697649 37 H 8.534849 6.468597 6.753681 6.299225 7.052473 38 H 9.998057 8.254022 8.482726 8.257844 8.857732 39 H 8.554624 7.242217 6.880366 7.045073 7.164547 40 H 6.798147 5.117190 4.578717 4.582190 4.735989 41 H 3.863768 3.802599 2.722958 3.875159 3.838170 42 H 5.318135 6.093958 5.431341 6.189485 6.109491 43 H 4.863883 5.049455 4.694524 5.099557 5.379637 44 H 2.727869 1.090508 2.193507 2.811140 4.225812 45 H 3.309895 1.091115 2.181701 2.753214 4.188191 46 H 5.988412 4.210903 2.772399 2.166508 1.092399 47 H 6.772865 4.711507 3.507575 2.172276 1.092945 48 H 5.768971 4.233588 2.815855 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726416 6.610153 5.692775 0.000000 20 C 3.590448 2.535615 1.466761 4.226117 0.000000 21 C 4.716931 3.032158 2.500746 3.716796 1.403203 22 C 5.971902 4.410157 3.771768 2.451249 2.424116 23 C 6.314502 5.205640 4.263853 1.428932 2.797186 24 C 5.532191 4.942881 3.760029 2.451194 2.424734 25 C 4.148584 3.760440 2.481919 3.717146 1.402993 26 C 3.850544 6.217398 5.715599 10.202033 6.705090 27 C 4.868772 7.214293 6.515893 10.419010 7.308430 28 C 6.129090 8.515550 7.875195 11.751060 8.693013 29 C 6.577131 8.977061 8.523961 12.809243 9.494925 30 C 5.864792 8.201909 7.933825 12.641621 9.044846 31 C 4.514014 6.830180 6.574586 11.406408 7.713091 32 H 6.758712 7.926877 7.031301 8.800934 7.105711 33 H 5.676863 7.564059 7.156357 11.193134 8.008729 34 H 2.412580 4.131550 3.108345 7.020825 3.706418 35 H 2.121051 4.272452 4.332268 9.781110 5.694182 36 H 3.491442 1.081058 2.215523 6.611646 2.942265 37 H 4.824481 2.746877 2.727973 4.584402 2.163215 38 H 6.862378 5.077624 4.648240 2.673125 3.409001 39 H 6.175215 5.882386 4.631249 2.673440 3.409764 40 H 3.766962 4.026885 2.681388 4.593310 2.152999 41 H 4.889190 7.110242 6.236237 9.646787 6.839686 42 H 7.644923 10.048579 9.603925 13.824363 10.567540 43 H 6.510093 8.765734 8.639060 13.542078 9.826076 44 H 3.359282 5.080071 4.953189 9.799766 6.063419 45 H 2.559116 3.872558 3.486216 8.044693 4.415632 46 H 2.756284 4.797750 4.168790 8.517910 5.050193 47 H 2.702929 4.532656 4.420973 9.432972 5.596819 48 H 3.435155 5.726835 5.396879 10.189252 6.502775 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411227 1.403059 0.000000 24 C 2.793545 2.431378 1.402167 0.000000 25 C 2.418744 2.793043 2.410856 1.386604 0.000000 26 C 7.967987 8.999651 8.949175 7.849380 6.649521 27 C 8.626958 9.520555 9.268555 8.057346 6.989096 28 C 10.013256 10.904857 10.627427 9.395429 8.354277 29 C 10.780197 11.772935 11.622211 10.443994 9.319450 30 C 10.267472 11.363572 11.376843 10.291301 9.073633 31 C 8.911910 10.034661 10.110750 9.076572 7.823963 32 H 7.865405 8.297436 8.020964 7.270787 6.783042 33 H 9.012779 9.970632 10.030386 9.139825 8.091141 34 H 5.029815 5.920535 5.767950 4.661170 3.470779 35 H 6.797961 8.064105 8.383658 7.524501 6.151326 36 H 2.940040 4.261535 5.278863 5.290435 4.290543 37 H 1.085433 2.135515 3.390983 3.878746 3.406596 38 H 2.149492 1.085107 2.159833 3.413320 3.878109 39 H 3.878755 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395891 2.144949 1.084694 41 H 8.174263 8.951530 8.567817 7.305547 6.341021 42 H 11.858763 12.839039 12.658811 11.460782 10.359793 43 H 11.003329 12.152308 12.248385 11.207894 9.956656 44 H 7.009005 8.164338 8.484997 7.726767 6.498024 45 H 5.334401 6.431929 6.740066 6.042488 4.861841 46 H 6.414692 7.393626 7.255645 6.089203 4.861881 47 H 6.811095 7.960418 8.092338 7.110077 5.798258 48 H 7.818068 8.910434 8.888896 7.764429 6.488270 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507301 5.412234 6.187558 6.972858 7.047379 33 H 3.029388 3.508766 3.876219 3.858891 3.416965 34 H 3.192586 3.612349 4.998958 5.878806 5.632093 35 H 2.761867 4.048079 5.009122 5.062322 4.101983 36 H 7.271817 8.289962 9.586954 10.019029 9.199577 37 H 8.272382 9.073400 10.446785 11.099649 10.461965 38 H 9.975274 10.539604 11.924896 12.764253 12.310595 39 H 8.075237 8.096804 9.378957 10.520003 10.510140 40 H 5.840274 6.067357 7.410382 8.422108 8.265117 41 H 2.147221 1.082981 2.149436 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383489 2.165420 1.084906 44 H 2.739432 3.977599 4.907968 4.960374 4.030947 45 H 3.453174 4.465100 5.683948 6.108622 5.413811 46 H 3.330031 3.685483 4.786070 5.491226 5.257721 47 H 4.009205 4.748950 5.679603 6.002458 5.433543 48 H 2.665090 3.207620 3.966934 4.283525 3.885931 31 32 33 34 35 31 C 0.000000 32 H 6.363736 0.000000 33 H 2.966028 4.162851 0.000000 34 H 4.428285 4.985621 4.936288 0.000000 35 H 2.822196 7.099962 4.713787 3.478325 0.000000 36 H 7.829358 8.731977 8.488244 5.171442 5.219357 37 H 9.082512 8.325795 9.186898 5.558702 6.815448 38 H 10.966892 9.046349 10.806851 6.942799 8.936770 39 H 9.374273 7.323885 9.421099 4.961521 8.060665 40 H 7.073756 6.435723 7.515765 2.703022 5.604240 41 H 3.371248 5.057627 4.094039 3.176229 4.531425 42 H 3.392061 7.729957 4.620944 6.934221 6.071507 43 H 2.137773 7.851820 3.940331 6.552802 4.572823 44 H 2.797359 5.163321 2.684262 3.641852 2.564918 45 H 4.096417 4.613589 3.793031 2.552821 3.055636 46 H 4.260104 7.310225 6.158644 2.615574 3.063796 47 H 4.433335 8.529889 6.745860 3.862379 2.517328 48 H 3.079621 7.765004 5.621520 3.717260 2.482363 36 37 38 39 40 36 H 0.000000 37 H 2.324836 0.000000 38 H 4.726958 2.462524 0.000000 39 H 6.304214 4.963924 4.307898 0.000000 40 H 4.757367 4.302272 4.962781 2.477740 0.000000 41 H 8.185447 8.732012 9.991593 7.243189 5.377417 42 H 11.087162 12.184172 13.834841 11.494558 9.442826 43 H 9.714941 11.114619 13.068627 11.478506 9.188221 44 H 5.965981 7.011616 8.965306 8.253383 6.074661 45 H 4.771317 5.428355 7.243991 6.627360 4.575185 46 H 5.813986 6.860844 8.424719 6.308661 3.967755 47 H 5.432679 7.011826 8.900459 7.515369 5.117024 48 H 6.732072 8.111632 9.907423 8.018046 5.634611 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465628 5.956989 4.509844 0.000000 45 H 4.539661 7.164250 6.067674 1.773164 0.000000 46 H 3.523830 6.455139 6.092752 4.758796 4.400551 47 H 4.916971 6.925703 6.014404 4.911381 4.844924 48 H 3.563081 5.188407 4.586174 4.420203 4.745671 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327056 0.0737501 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8658329151 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8114264770 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= -0.000028 -0.000008 0.000013 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 733. Iteration 1 A*A^-1 deviation from orthogonality is 3.45D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 733. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2580 479. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000184 -0.000003058 -0.000001862 2 9 -0.000000325 -0.000001661 -0.000000945 3 9 0.000002269 0.000002612 0.000001186 4 8 0.000000683 0.000000722 0.000000140 5 7 -0.000002208 0.000000977 0.000000593 6 7 -0.000001887 0.000001425 0.000001370 7 7 -0.000002863 0.000002041 0.000001765 8 7 0.000000254 -0.000000818 -0.000000652 9 7 0.000000011 0.000002042 0.000001112 10 6 -0.000002693 0.000002227 0.000002146 11 6 -0.000002505 0.000001171 0.000001349 12 6 -0.000001534 -0.000000700 -0.000000145 13 6 0.000000265 0.000000012 -0.000000242 14 6 0.000000748 -0.000001369 -0.000000868 15 6 0.000002329 -0.000000957 -0.000000972 16 6 0.000000387 -0.000001724 -0.000001170 17 6 -0.000000496 -0.000002451 -0.000001704 18 6 0.000000118 -0.000001473 -0.000000762 19 6 0.000000425 0.000001225 0.000001152 20 6 0.000000047 -0.000000683 -0.000000298 21 6 -0.000000759 -0.000000969 -0.000000783 22 6 -0.000000513 -0.000000437 -0.000000166 23 6 -0.000000183 0.000000814 0.000000472 24 6 0.000000750 0.000001112 0.000000417 25 6 0.000000733 0.000000377 0.000000124 26 6 0.000000381 0.000000203 0.000000076 27 6 0.000001370 0.000001258 0.000000457 28 6 0.000001164 0.000001595 0.000001061 29 6 0.000001224 0.000000889 0.000000216 30 6 0.000000590 -0.000000254 -0.000000275 31 6 -0.000000136 -0.000000509 -0.000000169 32 1 -0.000002981 0.000003093 0.000002454 33 1 -0.000002286 0.000000720 0.000000887 34 1 0.000000623 0.000000276 0.000000452 35 1 0.000000305 -0.000001925 -0.000001361 36 1 -0.000000598 -0.000003169 -0.000001840 37 1 -0.000001289 -0.000001851 -0.000000965 38 1 -0.000001217 -0.000000667 -0.000000188 39 1 0.000001384 0.000001893 0.000001002 40 1 0.000001306 0.000000704 0.000000192 41 1 0.000001424 0.000001860 0.000000900 42 1 0.000001340 0.000001143 0.000000518 43 1 0.000000120 -0.000000816 -0.000000547 44 1 -0.000001886 -0.000000961 -0.000000486 45 1 -0.000001713 -0.000000539 -0.000000015 46 1 0.000002705 -0.000000442 -0.000000771 47 1 0.000002701 -0.000001991 -0.000001748 48 1 0.000002603 -0.000000969 -0.000001105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003169 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 0.000000366 RMS 0.000000078 Search for a local minimum. Step number 76 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 76 DE= -1.05D-11 DEPred=-1.67D-11 R= 6.25D-01 Trust test= 6.25D-01 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00232 0.00304 0.00322 0.00463 0.00682 Eigenvalues --- 0.00875 0.00969 0.01509 0.01616 0.01656 Eigenvalues --- 0.01812 0.01903 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02157 0.02171 0.02181 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02242 0.02289 0.02311 0.02433 Eigenvalues --- 0.02493 0.02623 0.02963 0.03390 0.04683 Eigenvalues --- 0.04808 0.04906 0.05257 0.05511 0.05554 Eigenvalues --- 0.05636 0.06063 0.06215 0.06714 0.07267 Eigenvalues --- 0.07330 0.08461 0.08503 0.09361 0.12727 Eigenvalues --- 0.15035 0.15714 0.15802 0.15914 0.15987 Eigenvalues --- 0.15999 0.16002 0.16005 0.16009 0.16019 Eigenvalues --- 0.16037 0.16105 0.16161 0.17008 0.18555 Eigenvalues --- 0.19308 0.20675 0.21363 0.22014 0.22177 Eigenvalues --- 0.22617 0.22972 0.23398 0.23717 0.23988 Eigenvalues --- 0.24393 0.24739 0.24965 0.25000 0.25077 Eigenvalues --- 0.25251 0.25500 0.25836 0.26054 0.27431 Eigenvalues --- 0.27975 0.29312 0.29769 0.30263 0.30629 Eigenvalues --- 0.31940 0.33714 0.34391 0.34463 0.34591 Eigenvalues --- 0.34607 0.34838 0.34892 0.34978 0.35302 Eigenvalues --- 0.35365 0.35390 0.35421 0.35431 0.35458 Eigenvalues --- 0.35658 0.35921 0.36038 0.36737 0.37221 Eigenvalues --- 0.40931 0.41443 0.42169 0.42306 0.42846 Eigenvalues --- 0.42945 0.43764 0.45376 0.46349 0.46570 Eigenvalues --- 0.46821 0.47003 0.47217 0.47331 0.47793 Eigenvalues --- 0.48238 0.48376 0.49559 0.51901 0.52273 Eigenvalues --- 0.53260 0.54220 0.54871 0.56143 0.59486 Eigenvalues --- 0.63898 0.67602 1.25888 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-8.77984625D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32492889D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003336 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 -0.00000 0.00000 -0.00000 -0.00000 3.27922 R2 3.24077 -0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R4 2.54428 0.00000 0.00000 0.00000 0.00000 2.54429 R5 2.65515 0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.84976 0.00000 0.00000 0.00000 0.00000 1.84976 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54119 -0.00000 0.00000 -0.00000 -0.00000 2.54119 R9 2.72580 0.00000 0.00000 0.00000 0.00000 2.72580 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49830 -0.00000 0.00000 -0.00000 -0.00000 2.49830 R13 2.46475 -0.00000 0.00000 0.00000 0.00000 2.46475 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R26 2.06433 0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70029 0.00000 0.00000 0.00000 0.00000 2.70029 R33 2.65167 -0.00000 0.00000 -0.00000 -0.00000 2.65167 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65140 -0.00000 0.00000 -0.00000 -0.00000 2.65140 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64971 0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 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 1.56443 -0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85047 0.00000 0.00000 0.00000 0.00000 1.85047 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11243 0.00000 0.00000 0.00000 0.00000 2.11243 A5 2.25108 -0.00000 0.00000 -0.00000 -0.00000 2.25108 A6 1.78642 0.00000 0.00000 0.00000 0.00000 1.78642 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96125 0.00000 0.00000 -0.00000 -0.00000 1.96125 A9 2.01067 -0.00000 0.00000 -0.00000 -0.00000 2.01067 A10 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15103 -0.00000 0.00000 -0.00000 -0.00000 2.15103 A12 1.92756 0.00000 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 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90268 -0.00000 0.00000 -0.00000 -0.00000 1.90267 A17 1.86640 -0.00000 0.00000 0.00000 0.00000 1.86640 A18 1.93475 -0.00000 0.00000 -0.00000 -0.00000 1.93475 A19 1.91787 -0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89779 0.00000 0.00000 0.00000 0.00000 1.89779 A21 1.91674 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000197 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.720510D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995440 7.984301 6.706314 2 9 0 -2.014303 10.796734 2.824211 3 9 0 2.463738 9.476362 0.054277 4 8 0 1.049215 8.394195 4.507367 5 7 0 1.083033 11.160036 5.095511 6 7 0 2.108694 10.875574 5.924546 7 7 0 2.700855 12.490053 4.453930 8 7 0 -0.529430 7.361496 6.476602 9 7 0 3.814984 4.264226 11.912592 10 6 0 3.051099 11.699993 5.501663 11 6 0 1.454062 12.115001 4.224476 12 6 0 -0.144470 10.404107 5.144606 13 6 0 -0.084089 9.167660 4.204841 14 6 0 -1.387652 8.322016 4.372603 15 6 0 -1.376623 7.099752 3.447386 16 6 0 -1.519682 7.874236 5.800089 17 6 0 -2.201414 7.296722 8.061960 18 6 0 -0.888167 7.035721 7.764634 19 6 0 3.016085 4.736450 11.211059 20 6 0 0.111763 6.450624 8.664182 21 6 0 -0.089851 6.417315 10.052425 22 6 0 0.857274 5.852859 10.892012 23 6 0 2.034527 5.316017 10.349379 24 6 0 2.251844 5.351018 8.964597 25 6 0 1.295141 5.914783 8.134200 26 6 0 0.062858 9.644520 2.768860 27 6 0 1.203650 9.323511 2.033388 28 6 0 1.350571 9.800496 0.738770 29 6 0 0.394178 10.599688 0.128429 30 6 0 -0.749345 10.926288 0.851621 31 6 0 -0.894016 10.448220 2.145031 32 1 0 4.024361 11.736138 5.972254 33 1 0 0.792778 12.501748 3.462266 34 1 0 0.850016 7.941963 5.352325 35 1 0 -2.242498 8.956740 4.125400 36 1 0 -2.739545 7.104417 8.979630 37 1 0 -0.985667 6.851888 10.484657 38 1 0 0.697497 5.832431 11.965097 39 1 0 3.163805 4.934618 8.549070 40 1 0 1.454548 5.937025 7.061513 41 1 0 1.972609 8.706132 2.481041 42 1 0 0.543387 10.955662 -0.885226 43 1 0 -1.529823 11.547839 0.425536 44 1 0 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6.302309 9.520370 4.940259 5.874743 18 C 2.541740 6.310402 8.754518 4.026001 5.293375 19 C 8.184113 11.505263 12.134481 7.885884 9.077393 20 C 3.979965 7.583805 9.424295 4.683524 5.988100 21 C 4.700463 8.667751 10.762971 5.996098 6.959889 22 C 6.075074 9.888239 11.539801 6.874513 7.862349 23 C 6.759602 10.151819 11.112237 6.676460 7.915871 24 C 6.290311 9.249874 9.821260 5.529388 7.076767 25 C 4.973012 7.936111 8.907055 4.400214 6.065584 26 C 5.254813 2.375976 3.627872 2.357673 2.958184 27 C 6.423556 3.626432 2.351183 2.647273 3.572671 28 C 7.602497 4.082148 1.346378 4.033711 4.571775 29 C 7.848460 3.620339 2.355936 4.946552 5.045832 30 C 6.926591 2.346917 3.614131 4.796957 4.628483 31 C 5.593942 1.355652 4.073115 3.684536 3.622257 32 H 7.993293 6.874455 6.524154 4.708075 3.122816 33 H 6.729173 3.345728 4.853808 4.246173 2.133525 34 H 4.077083 4.769214 5.746981 0.978850 3.236703 35 H 2.858964 2.265114 6.244414 3.361210 4.105458 36 H 2.451050 7.214455 10.600104 6.001614 6.793124 37 H 4.426898 8.677692 11.295091 6.499804 7.202955 38 H 6.776661 10.749603 12.580360 7.893293 8.701909 39 H 7.115661 9.692844 9.658108 5.724992 7.417042 40 H 4.911202 7.321505 7.914969 3.567302 5.593124 41 H 6.561667 4.514848 2.592999 2.248546 3.694380 42 H 8.887281 4.508544 2.599758 5.991414 6.008511 43 H 7.368514 2.559790 4.514131 5.766997 5.365266 44 H 4.108700 2.313053 6.128132 3.364916 2.072395 45 H 3.472745 3.844694 6.735620 2.717705 2.046492 46 H 4.221845 4.646607 5.538225 2.604087 5.144198 47 H 3.518550 4.379306 6.626878 3.933269 5.938441 48 H 4.646070 3.475188 4.927560 3.337888 5.216112 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428681 6.389683 0.000000 9 N 9.081742 11.159621 7.616889 0.000000 10 C 1.321598 1.358164 5.709050 9.847546 0.000000 11 C 2.203397 1.322046 5.621576 11.239027 2.086615 12 C 2.430501 3.595007 3.343634 9.958968 3.466766 13 C 3.268433 4.342378 2.936232 9.932566 4.233658 14 C 4.599307 5.839095 2.466973 10.019208 5.691046 15 C 5.704436 6.833322 3.156326 10.327280 6.707234 16 C 4.710481 6.397721 1.304290 8.879951 5.968040 17 C 5.996145 8.001299 2.305012 7.760184 7.316611 18 C 5.206877 7.320626 1.376171 6.856120 6.511089 19 C 8.152265 10.289632 6.471215 1.163350 9.004963 20 C 5.574364 7.804122 2.454857 5.389467 6.796845 21 C 6.461352 8.718333 3.724408 4.831537 7.647332 22 C 7.174221 9.428682 4.867728 3.509043 8.249710 23 C 7.105865 9.309516 5.075062 2.592283 8.080155 24 C 6.307386 8.456568 4.238823 3.509302 7.276001 25 C 5.491256 7.665155 2.858263 4.832204 6.594111 26 C 3.957183 4.230313 4.394356 11.253171 4.541229 27 C 4.285921 4.257656 5.157056 11.402373 4.592349 28 C 5.350030 4.781151 6.511978 12.711331 5.402318 29 C 6.050674 5.253970 7.185976 13.809652 6.094386 30 C 5.822845 5.227415 6.663072 13.695301 6.055153 31 C 4.845992 4.735314 5.331351 12.482857 5.328963 32 H 2.100625 2.150666 6.334736 9.547823 1.081667 33 H 3.230928 2.150416 6.103823 12.181893 3.146738 34 H 3.243113 4.991777 1.871848 8.084175 4.357735 35 H 5.084459 6.085143 3.317764 10.924886 6.118962 36 H 6.860072 8.892974 3.349006 7.722098 8.169892 37 H 6.823470 9.041516 4.066000 5.637485 8.039268 38 H 7.994562 10.234989 5.828118 3.490093 9.041222 39 H 6.579996 8.606341 4.881071 3.490951 7.420896 40 H 5.109782 7.162049 2.511456 5.648263 6.180122 41 H 4.072189 4.329052 4.902322 10.586739 4.387539 42 H 6.987818 5.959498 8.262293 14.807526 6.901811 43 H 6.627960 5.917294 7.425743 14.614050 6.839230 44 H 3.262678 3.967535 4.052630 10.891570 4.125049 45 H 2.527356 4.201094 2.745520 9.134497 3.762620 46 H 5.591149 6.853134 2.959124 9.580184 6.575817 47 H 6.617722 7.836891 3.472848 10.541527 7.685004 48 H 6.028958 6.810029 4.157514 11.270934 6.880144 11 12 13 14 15 11 C 0.000000 12 C 2.515770 0.000000 13 C 3.324622 1.554222 0.000000 14 C 4.741731 2.544915 1.562861 0.000000 15 C 5.811141 3.913760 2.553551 1.532996 0.000000 16 C 5.413851 2.953153 2.505731 1.501884 2.481028 17 C 7.162722 4.732632 4.781300 3.914689 4.691840 18 C 6.619504 4.331703 4.226562 3.661955 4.345263 19 C 10.280820 8.883315 8.850638 8.888963 9.227984 20 C 7.321060 5.299349 5.225549 4.916097 5.463663 21 C 8.295317 6.323305 6.462095 6.129646 6.763730 22 C 9.166603 7.399326 7.522787 7.323874 7.871944 23 C 9.169381 7.597785 7.555066 7.514598 7.902857 24 C 8.297991 6.772618 6.532887 6.569564 6.831065 25 C 7.331705 5.582489 5.284255 5.209776 5.523468 26 C 3.187090 2.502824 1.520208 2.534756 3.001391 27 C 3.557526 3.558763 2.529382 3.631772 3.688130 28 C 4.185427 4.691577 3.804258 4.784194 4.697681 29 C 4.494122 5.048805 4.347020 5.135730 5.138167 30 C 4.200499 4.366723 3.844402 4.425718 4.666246 31 C 3.551862 3.092122 2.557076 3.118734 3.625090 32 H 3.131246 4.454039 5.157537 6.595832 7.552593 33 H 1.080664 2.847596 3.526536 4.801370 5.821347 34 H 4.364763 2.663513 1.921355 2.472135 3.048939 35 H 4.863021 2.745063 2.170144 1.093044 2.158205 36 H 8.081075 5.685928 5.840122 4.953268 5.697658 37 H 8.534781 6.468540 6.753646 6.299212 7.052480 38 H 9.998014 8.253982 8.482700 8.257835 8.857735 39 H 8.554720 7.242263 6.880392 7.045077 7.164529 40 H 6.798247 5.117247 4.578754 4.582197 4.735966 41 H 3.863786 3.802594 2.722958 3.875165 3.838181 42 H 5.318125 6.093951 5.431341 6.189489 6.109501 43 H 4.863866 5.049451 4.694523 5.099557 5.379640 44 H 2.727859 1.090508 2.193505 2.811134 4.225805 45 H 3.309892 1.091115 2.181703 2.753217 4.188193 46 H 5.988431 4.210902 2.772400 2.166508 1.092399 47 H 6.772872 4.711506 3.507575 2.172276 1.092945 48 H 5.768978 4.233586 2.815853 2.172032 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726415 6.610152 5.692775 0.000000 20 C 3.590448 2.535614 1.466761 4.226117 0.000000 21 C 4.716927 3.032162 2.500745 3.716796 1.403202 22 C 5.971899 4.410160 3.771767 2.451249 2.424116 23 C 6.314501 5.205638 4.263851 1.428932 2.797184 24 C 5.532192 4.942876 3.760028 2.451194 2.424733 25 C 4.148585 3.760435 2.481918 3.717146 1.402993 26 C 3.850544 6.217394 5.715596 10.202031 6.705087 27 C 4.868775 7.214292 6.515893 10.419007 7.308429 28 C 6.129093 8.515550 7.875195 11.751057 8.693012 29 C 6.577132 8.977059 8.523960 12.809241 9.494924 30 C 5.864791 8.201904 7.933822 12.641619 9.044843 31 C 4.514012 6.830174 6.574582 11.406406 7.713087 32 H 6.758723 7.926888 7.031321 8.800985 7.105742 33 H 5.676861 7.564037 7.156353 11.193156 8.008734 34 H 2.412581 4.131547 3.108341 7.020821 3.706414 35 H 2.121051 4.272452 4.332268 9.781109 5.694181 36 H 3.491443 1.081058 2.215521 6.611642 2.942262 37 H 4.824474 2.746886 2.727972 4.584403 2.163214 38 H 6.862374 5.077629 4.648240 2.673125 3.409001 39 H 6.175218 5.882380 4.631248 2.673439 3.409764 40 H 3.766965 4.026876 2.681385 4.593311 2.152999 41 H 4.889195 7.110243 6.236238 9.646784 6.839686 42 H 7.644925 10.048577 9.603924 13.824361 10.567538 43 H 6.510090 8.765728 8.639056 13.542076 9.826072 44 H 3.359273 5.080052 4.953179 9.799767 6.063412 45 H 2.559116 3.872544 3.486210 8.044695 4.415628 46 H 2.756283 4.797755 4.168788 8.517898 5.050187 47 H 2.702932 4.532670 4.420978 9.432966 5.596821 48 H 3.435156 5.726841 5.396878 10.189242 6.502771 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411227 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967967 8.999634 8.949172 7.849393 6.649537 27 C 8.626939 9.520538 9.268553 8.057361 6.989114 28 C 10.013237 10.904839 10.627424 9.395444 8.354294 29 C 10.780178 11.772917 11.622209 10.444009 9.319466 30 C 10.267452 11.363555 11.376840 10.291314 9.073647 31 C 8.911889 10.034643 10.110747 9.076585 7.823977 32 H 7.865394 8.297436 8.021011 7.270879 6.783128 33 H 9.012744 9.970608 10.030403 9.139882 8.091196 34 H 5.029795 5.920519 5.767946 4.661183 3.470796 35 H 6.797955 8.064100 8.383657 7.524504 6.151331 36 H 2.940047 4.261538 5.278858 5.290425 4.290532 37 H 1.085433 2.135516 3.390983 3.878747 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144950 1.084695 41 H 8.174245 8.951513 8.567815 7.305563 6.341041 42 H 11.858744 12.839022 12.658809 11.460797 10.359809 43 H 11.003308 12.152291 12.248381 11.207906 9.956669 44 H 7.008972 8.164312 8.484996 7.726790 6.498048 45 H 5.334367 6.431902 6.740067 6.042516 4.861872 46 H 6.414692 7.393624 7.255635 6.089185 4.861862 47 H 6.811109 7.960428 8.092334 7.110059 5.798239 48 H 7.818067 8.910431 8.888887 7.764415 6.488258 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507278 5.412195 6.187506 6.972808 7.047341 33 H 3.029414 3.508804 3.876252 3.858910 3.416971 34 H 3.192587 3.612351 4.998959 5.878808 5.632095 35 H 2.761867 4.048082 5.009125 5.062323 4.101982 36 H 7.271813 8.289961 9.586953 10.019027 9.199572 37 H 8.272348 9.073367 10.446752 11.099615 10.461930 38 H 9.975248 10.539577 11.924868 12.764226 12.310568 39 H 8.075264 8.096834 9.378987 10.520031 10.510166 40 H 5.840308 6.067395 7.410419 8.422142 8.265147 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383488 2.165420 1.084906 44 H 2.739429 3.977594 4.907962 4.960369 4.030943 45 H 3.453173 4.465097 5.683943 6.108618 5.413808 46 H 3.330036 3.685497 4.786086 5.491240 5.257729 47 H 4.009207 4.748959 5.679613 6.002467 5.433546 48 H 2.665092 3.207628 3.966945 4.283535 3.885937 31 32 33 34 35 31 C 0.000000 32 H 6.363710 0.000000 33 H 2.966035 4.162851 0.000000 34 H 4.428285 4.985634 4.936318 0.000000 35 H 2.822194 7.099961 4.713781 3.478327 0.000000 36 H 7.829352 8.731986 8.488215 5.171438 5.219359 37 H 9.082477 8.325747 9.186826 5.558671 6.815437 38 H 10.966865 9.046322 10.806803 6.942776 8.936762 39 H 9.374298 7.324016 9.421190 4.961545 8.060672 40 H 7.073786 6.435848 7.515857 2.703065 5.604247 41 H 3.371248 5.057588 4.094082 3.176231 4.531429 42 H 3.392062 7.729901 4.620960 6.934223 6.071509 43 H 2.137773 7.851784 3.940324 6.552803 4.572821 44 H 2.797355 5.163323 2.684244 3.641854 2.564912 45 H 4.096417 4.613598 3.793023 2.552826 3.055641 46 H 4.260107 7.310224 6.158672 2.615569 3.063796 47 H 4.433334 8.529888 6.745870 3.862377 2.517327 48 H 3.079622 7.764989 5.621539 3.717254 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324858 0.000000 38 H 4.726967 2.462526 0.000000 39 H 6.304201 4.963924 4.307898 0.000000 40 H 4.757351 4.302271 4.962781 2.477742 0.000000 41 H 8.185447 8.731981 9.991566 7.243221 5.377460 42 H 11.087160 12.184138 13.834813 11.494586 9.442860 43 H 9.714935 11.114584 13.068600 11.478531 9.188248 44 H 5.965961 7.011557 8.965265 8.253424 6.074708 45 H 4.771301 5.428294 7.243949 6.627406 4.575244 46 H 5.813992 6.860850 8.424721 6.308637 3.967725 47 H 5.432696 7.011852 8.900477 7.515341 5.116988 48 H 6.732080 8.111634 9.907422 8.018029 5.634593 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465624 5.956983 4.509839 0.000000 45 H 4.539656 7.164245 6.067672 1.773165 0.000000 46 H 3.523846 6.455154 6.092758 4.758792 4.400552 47 H 4.916982 6.925712 6.014405 4.911374 4.844927 48 H 3.563088 5.188419 4.586179 4.420197 4.745672 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327058 0.0737501 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8661123478 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8117058754 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.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 3.33D-15 for 2918. 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 3.33D-15 for 25. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2355 79. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000246 -0.000003017 -0.000001814 2 9 -0.000000552 -0.000001571 -0.000000938 3 9 0.000002143 0.000002613 0.000001286 4 8 0.000000710 0.000000745 0.000000357 5 7 -0.000002193 0.000000659 0.000000974 6 7 -0.000002250 0.000001413 0.000001322 7 7 -0.000002700 0.000002147 0.000002029 8 7 0.000000404 -0.000000859 -0.000000769 9 7 0.000000121 0.000001957 0.000001239 10 6 -0.000002737 0.000002425 0.000001783 11 6 -0.000002328 0.000001023 0.000001049 12 6 -0.000001360 -0.000000267 0.000000038 13 6 -0.000000037 -0.000000198 -0.000000092 14 6 0.000000858 -0.000001181 -0.000001000 15 6 0.000002213 -0.000001187 -0.000001164 16 6 0.000000413 -0.000001735 -0.000001060 17 6 -0.000000363 -0.000002545 -0.000001571 18 6 -0.000000009 -0.000001404 -0.000000785 19 6 0.000000049 0.000001475 0.000000816 20 6 0.000000020 -0.000000648 -0.000000533 21 6 -0.000000701 -0.000001109 -0.000000475 22 6 -0.000000721 -0.000000366 -0.000000143 23 6 0.000000199 0.000000622 0.000000440 24 6 0.000000788 0.000001103 0.000000628 25 6 0.000000796 0.000000457 0.000000107 26 6 0.000000572 0.000000135 0.000000010 27 6 0.000001154 0.000001222 0.000000641 28 6 0.000001401 0.000001635 0.000000701 29 6 0.000001154 0.000000839 0.000000354 30 6 0.000000431 -0.000000233 -0.000000155 31 6 0.000000191 -0.000000502 -0.000000492 32 1 -0.000003034 0.000003040 0.000002490 33 1 -0.000002320 0.000000732 0.000000810 34 1 0.000000562 0.000000485 0.000000161 35 1 0.000000364 -0.000001985 -0.000001314 36 1 -0.000000734 -0.000003119 -0.000001896 37 1 -0.000001284 -0.000001913 -0.000000951 38 1 -0.000001244 -0.000000686 -0.000000208 39 1 0.000001380 0.000001945 0.000000970 40 1 0.000001352 0.000000696 0.000000226 41 1 0.000001463 0.000001837 0.000000929 42 1 0.000001365 0.000001138 0.000000486 43 1 0.000000154 -0.000000819 -0.000000541 44 1 -0.000001829 -0.000001031 -0.000000266 45 1 -0.000001693 -0.000000649 -0.000000127 46 1 0.000002736 -0.000000428 -0.000000750 47 1 0.000002747 -0.000001921 -0.000001716 48 1 0.000002599 -0.000000968 -0.000001082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003119 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000150 RMS 0.000000038 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= 3.77D-11 DEPred=-2.72D-11 R=-1.39D+00 Trust test=-1.39D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00227 0.00282 0.00318 0.00437 0.00753 Eigenvalues --- 0.00868 0.00967 0.01517 0.01610 0.01656 Eigenvalues --- 0.01812 0.01902 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02181 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02289 0.02308 0.02433 Eigenvalues --- 0.02492 0.02600 0.02979 0.03391 0.04682 Eigenvalues --- 0.04804 0.04898 0.05259 0.05525 0.05564 Eigenvalues --- 0.05637 0.06065 0.06177 0.06745 0.07313 Eigenvalues --- 0.07351 0.08465 0.08496 0.09371 0.12752 Eigenvalues --- 0.15282 0.15696 0.15825 0.15921 0.15988 Eigenvalues --- 0.15999 0.16002 0.16005 0.16008 0.16019 Eigenvalues --- 0.16042 0.16099 0.16197 0.17129 0.18580 Eigenvalues --- 0.19311 0.20678 0.21397 0.22012 0.22105 Eigenvalues --- 0.22559 0.22972 0.23434 0.23709 0.23998 Eigenvalues --- 0.24392 0.24741 0.24966 0.24989 0.25081 Eigenvalues --- 0.25272 0.25473 0.25830 0.26072 0.27638 Eigenvalues --- 0.27951 0.29331 0.29771 0.30260 0.30640 Eigenvalues --- 0.31952 0.33700 0.34387 0.34463 0.34581 Eigenvalues --- 0.34605 0.34838 0.34898 0.34986 0.35302 Eigenvalues --- 0.35365 0.35389 0.35421 0.35432 0.35460 Eigenvalues --- 0.35658 0.35920 0.36053 0.36738 0.37206 Eigenvalues --- 0.40842 0.41427 0.42300 0.42340 0.42919 Eigenvalues --- 0.42969 0.43843 0.45376 0.46355 0.46597 Eigenvalues --- 0.46810 0.46986 0.47220 0.47362 0.47801 Eigenvalues --- 0.48260 0.48489 0.49551 0.51873 0.52328 Eigenvalues --- 0.53300 0.54280 0.54756 0.56124 0.59413 Eigenvalues --- 0.64033 0.67660 1.25902 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-2.66170975D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.27275371D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002288 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 0.00000 0.00000 0.00000 0.00000 3.27922 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R4 2.54429 0.00000 0.00000 -0.00000 -0.00000 2.54428 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.84976 -0.00000 0.00000 -0.00000 -0.00000 1.84976 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54119 0.00000 0.00000 0.00000 0.00000 2.54119 R9 2.72580 -0.00000 0.00000 -0.00000 -0.00000 2.72580 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49830 0.00000 0.00000 0.00000 0.00000 2.49830 R13 2.46475 -0.00000 0.00000 -0.00000 -0.00000 2.46475 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70029 -0.00000 0.00000 -0.00000 -0.00000 2.70029 R33 2.65167 0.00000 0.00000 0.00000 0.00000 2.65167 R34 2.65127 0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65140 0.00000 0.00000 0.00000 0.00000 2.65140 R38 2.05055 0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64971 -0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 -0.00000 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 1.56443 0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85047 -0.00000 0.00000 -0.00000 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0.00000 2.09348 A59 2.09722 -0.00000 0.00000 -0.00000 -0.00000 2.09722 A60 2.08824 0.00000 0.00000 0.00000 0.00000 2.08824 A61 2.09302 0.00000 0.00000 0.00000 0.00000 2.09302 A62 2.10192 -0.00000 0.00000 -0.00000 -0.00000 2.10192 A63 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A64 2.08253 0.00000 0.00000 0.00000 0.00000 2.08254 A65 2.09345 -0.00000 0.00000 -0.00000 -0.00000 2.09345 A66 2.10013 -0.00000 0.00000 -0.00000 -0.00000 2.10013 A67 2.13671 0.00000 0.00000 0.00000 0.00000 2.13671 A68 2.04572 -0.00000 0.00000 -0.00000 -0.00000 2.04572 A69 2.09382 -0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08747 -0.00000 0.00000 -0.00000 -0.00000 2.08747 A71 2.10189 0.00000 0.00000 -0.00000 -0.00000 2.10189 A72 2.07048 -0.00000 0.00000 -0.00000 -0.00000 2.07048 A73 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A74 2.13573 0.00000 0.00000 -0.00000 -0.00000 2.13573 A75 2.06327 -0.00000 0.00000 0.00000 0.00000 2.06327 A76 2.10042 0.00000 0.00000 -0.00000 -0.00000 2.10042 A77 2.11950 0.00000 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0.03242 -0.00000 0.00000 -0.00000 -0.00000 0.03241 D103 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D104 3.13693 0.00000 0.00000 0.00000 0.00000 3.13693 D105 -0.02773 0.00000 0.00000 0.00000 0.00000 -0.02773 D106 3.10241 0.00000 0.00000 0.00000 0.00000 3.10241 D107 -3.13141 -0.00000 0.00000 -0.00000 -0.00000 -3.13141 D108 -0.00128 -0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.13922 0.00000 0.00000 0.00000 0.00000 3.13922 D110 0.00005 0.00000 0.00000 -0.00000 -0.00000 0.00005 D111 0.00334 0.00000 0.00000 0.00000 0.00000 0.00334 D112 -3.13584 -0.00000 0.00000 0.00000 0.00000 -3.13584 D113 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D114 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D115 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 D116 3.14016 0.00000 0.00000 -0.00000 -0.00000 3.14016 D117 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D120 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13079 0.00000 0.00000 0.00000 0.00000 3.13079 D122 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D123 -0.00976 0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.058893D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995443 7.984297 6.706314 2 9 0 -2.014303 10.796745 2.824212 3 9 0 2.463723 9.476343 0.054268 4 8 0 1.049213 8.394199 4.507366 5 7 0 1.083041 11.160033 5.095513 6 7 0 2.108692 10.875574 5.924561 7 7 0 2.700879 12.490030 4.453931 8 7 0 -0.529431 7.361503 6.476605 9 7 0 3.814989 4.264238 11.912594 10 6 0 3.051107 11.699981 5.501677 11 6 0 1.454086 12.114983 4.224469 12 6 0 -0.144467 10.404113 5.144606 13 6 0 -0.084091 9.167665 4.204841 14 6 0 -1.387655 8.322024 4.372605 15 6 0 -1.376631 7.099760 3.447388 16 6 0 -1.519683 7.874242 5.800091 17 6 0 -2.201417 7.296717 8.061958 18 6 0 -0.888168 7.035722 7.764634 19 6 0 3.016089 4.736460 11.211060 20 6 0 0.111763 6.450626 8.664182 21 6 0 -0.089868 6.417281 10.052422 22 6 0 0.857258 5.852827 10.892009 23 6 0 2.034530 5.316024 10.349379 24 6 0 2.251865 5.351061 8.964601 25 6 0 1.295160 5.914822 8.134205 26 6 0 0.062854 9.644522 2.768858 27 6 0 1.203642 9.323505 2.033383 28 6 0 1.350560 9.800485 0.738763 29 6 0 0.394169 10.599679 0.128423 30 6 0 -0.749350 10.926288 0.851618 31 6 0 -0.894019 10.448225 2.145029 32 1 0 4.024365 11.736124 5.972278 33 1 0 0.792813 12.501726 3.462247 34 1 0 0.850014 7.941970 5.352325 35 1 0 -2.242500 8.956750 4.125406 36 1 0 -2.739550 7.104407 8.979627 37 1 0 -0.985699 6.851823 10.484653 38 1 0 0.697467 5.832372 11.965091 39 1 0 3.163841 4.934690 8.549077 40 1 0 1.454581 5.937090 7.061521 41 1 0 1.972599 8.706123 2.481035 42 1 0 0.543377 10.955649 -0.885234 43 1 0 -1.529826 11.547841 0.425533 44 1 0 -0.974922 11.057098 4.874121 45 1 0 -0.276426 10.078955 6.177752 46 1 0 -0.498374 6.482907 3.651087 47 1 0 -2.273733 6.494764 3.601391 48 1 0 -1.346479 7.412754 2.400485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893180 0.000000 3 F 8.733751 5.428514 0.000000 4 O 4.621973 4.241504 4.796035 0.000000 5 N 5.414242 3.858021 5.491379 2.827879 0.000000 6 N 5.918008 5.159212 6.045183 3.047648 1.349147 7 N 7.604140 5.268410 5.338126 4.416638 2.190415 8 N 2.553793 5.229312 7.394453 2.726991 4.351587 9 N 9.344848 12.619548 13.023512 8.918717 10.074132 10 C 7.198487 5.800261 5.913024 3.990542 2.080815 11 C 6.558996 3.965879 5.037099 3.753424 1.344739 12 C 4.052469 3.005774 5.794390 2.422952 1.442429 13 C 4.016677 2.878498 4.879949 1.405044 2.474879 14 C 2.853986 2.985708 5.900306 2.441658 3.831610 15 C 3.744805 3.802982 5.648870 2.946837 5.025149 16 C 1.735287 4.200182 7.172777 2.922451 4.250533 17 C 1.714940 6.302317 9.520368 4.940262 5.874749 18 C 2.541740 6.310407 8.754516 4.026004 5.293375 19 C 8.184114 11.505265 12.134481 7.885885 9.077384 20 C 3.979966 7.583809 9.424294 4.683526 5.988097 21 C 4.700463 8.667767 10.762982 5.996113 6.959912 22 C 6.075074 9.888252 11.539811 6.874525 7.862365 23 C 6.759604 10.151822 11.112236 6.676461 7.915863 24 C 6.290313 9.249867 9.821246 5.529377 7.076733 25 C 4.973015 7.936103 8.907040 4.400200 6.065549 26 C 5.254816 2.375976 3.627872 2.357673 2.958188 27 C 6.423556 3.626433 2.351183 2.647272 3.572677 28 C 7.602496 4.082149 1.346378 4.033710 4.571784 29 C 7.848462 3.620339 2.355936 4.946551 5.045842 30 C 6.926594 2.346916 3.614131 4.796957 4.628492 31 C 5.593947 1.355652 4.073115 3.684536 3.622263 32 H 7.993292 6.874464 6.524190 4.708074 3.122816 33 H 6.729192 3.345736 4.853782 4.246150 2.133525 34 H 4.077085 4.769214 5.746979 0.978850 3.236694 35 H 2.858964 2.265118 6.244412 3.361210 4.105459 36 H 2.451049 7.214463 10.600102 6.001617 6.793133 37 H 4.426897 8.677718 11.295113 6.499828 7.202999 38 H 6.776659 10.749622 12.580378 7.893311 8.701940 39 H 7.115663 9.692829 9.658083 5.724971 7.416989 40 H 4.911206 7.321488 7.914940 3.567270 5.593064 41 H 6.561665 4.514848 2.592999 2.248545 3.694385 42 H 8.887282 4.508544 2.599758 5.991413 6.008523 43 H 7.368520 2.559790 4.514131 5.766997 5.365276 44 H 4.108715 2.313055 6.128136 3.364916 2.072396 45 H 3.472754 3.844694 6.735624 2.717704 2.046491 46 H 4.221840 4.646607 5.538212 2.604088 5.144195 47 H 3.518539 4.379309 6.626869 3.933270 5.938440 48 H 4.646064 3.475187 4.927553 3.337892 5.216114 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428672 6.389671 0.000000 9 N 9.081727 11.159595 7.616890 0.000000 10 C 1.321598 1.358164 5.709038 9.847520 0.000000 11 C 2.203397 1.322046 5.621568 11.239010 2.086615 12 C 2.430500 3.595007 3.343634 9.958967 3.466765 13 C 3.268438 4.342374 2.936232 9.932567 4.233659 14 C 4.599307 5.839093 2.466974 10.019210 5.691046 15 C 5.704440 6.833318 3.156329 10.327286 6.707235 16 C 4.710477 6.397718 1.304290 8.879952 5.968035 17 C 5.996143 8.001304 2.305012 7.760185 7.316610 18 C 5.206871 7.320621 1.376171 6.856121 6.511081 19 C 8.152249 10.289607 6.471216 1.163350 9.004938 20 C 5.574354 7.804111 2.454857 5.389467 6.796831 21 C 6.461369 8.718352 3.724412 4.831536 7.647347 22 C 7.174233 9.428693 4.867731 3.509043 8.249718 23 C 7.105851 9.309495 5.075063 2.592283 8.080133 24 C 6.307344 8.456514 4.238822 3.509303 7.275947 25 C 5.491213 7.665104 2.858261 4.832204 6.594059 26 C 3.957196 4.230315 4.394356 11.253173 4.541240 27 C 4.285942 4.257659 5.157054 11.402374 4.592366 28 C 5.350055 4.781160 6.511976 12.711332 5.402342 29 C 6.050696 5.253985 7.185975 13.809653 6.094411 30 C 5.822862 5.227431 6.663072 13.695302 6.055173 31 C 4.846004 4.735323 5.331353 12.482859 5.328977 32 H 2.100625 2.150666 6.334722 9.547789 1.081667 33 H 3.230928 2.150416 6.103817 12.181877 3.146738 34 H 3.243110 4.991760 1.871848 8.084178 4.357724 35 H 5.084458 6.085146 3.317763 10.924887 6.118963 36 H 6.860071 8.892982 3.349007 7.722101 8.169892 37 H 6.823509 9.041562 4.066007 5.637484 8.039309 38 H 7.994589 10.235018 5.828122 3.490093 9.041249 39 H 6.579934 8.606260 4.881067 3.490952 7.420816 40 H 5.109712 7.161969 2.511450 5.648263 6.180041 41 H 4.072212 4.329049 4.902319 10.586740 4.387555 42 H 6.987842 5.959516 8.262292 14.807527 6.901838 43 H 6.627976 5.917312 7.425745 14.614051 6.839249 44 H 3.262675 3.967539 4.052633 10.891570 4.125049 45 H 2.527350 4.201094 2.745518 9.134497 3.762615 46 H 5.591153 6.853124 2.959129 9.580193 6.575815 47 H 6.617723 7.836888 3.472849 10.541531 7.685004 48 H 6.028967 6.810028 4.157517 11.270942 6.880150 11 12 13 14 15 11 C 0.000000 12 C 2.515771 0.000000 13 C 3.324614 1.554222 0.000000 14 C 4.741728 2.544916 1.562860 0.000000 15 C 5.811135 3.913761 2.553552 1.532997 0.000000 16 C 5.413850 2.953155 2.505731 1.501884 2.481028 17 C 7.162732 4.732642 4.781304 3.914689 4.691836 18 C 6.619503 4.331708 4.226565 3.661955 4.345263 19 C 10.280804 8.883314 8.850639 8.888965 9.227990 20 C 7.321054 5.299352 5.225552 4.916098 5.463665 21 C 8.295339 6.323328 6.462109 6.129651 6.763728 22 C 9.166619 7.399344 7.522800 7.323878 7.871944 23 C 9.169367 7.597785 7.555068 7.514600 7.902862 24 C 8.297949 6.772599 6.532877 6.569563 6.831074 25 C 7.331664 5.582468 5.284243 5.209774 5.523477 26 C 3.187085 2.502826 1.520208 2.534755 3.001389 27 C 3.557518 3.558767 2.529382 3.631769 3.688124 28 C 4.185424 4.691581 3.804259 4.784191 4.697674 29 C 4.494126 5.048809 4.347020 5.135728 5.138161 30 C 4.200506 4.366726 3.844402 4.425718 4.666243 31 C 3.551866 3.092125 2.557076 3.118734 3.625089 32 H 3.131246 4.454038 5.157541 6.595831 7.552596 33 H 1.080664 2.847597 3.526524 4.801365 5.821336 34 H 4.364746 2.663510 1.921354 2.472135 3.048942 35 H 4.863024 2.745063 2.170143 1.093044 2.158205 36 H 8.081088 5.685939 5.840126 4.953267 5.697652 37 H 8.534830 6.468581 6.753671 6.299221 7.052475 38 H 9.998046 8.254010 8.482718 8.257841 8.857733 39 H 8.554654 7.242231 6.880373 7.045074 7.164541 40 H 6.798178 5.117207 4.578728 4.582192 4.735981 41 H 3.863773 3.802597 2.722958 3.875161 3.838174 42 H 5.318130 6.093955 5.431341 6.189487 6.109495 43 H 4.863877 5.049454 4.694524 5.099558 5.379638 44 H 2.727866 1.090508 2.193506 2.811138 4.225809 45 H 3.309894 1.091115 2.181702 2.753215 4.188192 46 H 5.988418 4.210902 2.772399 2.166508 1.092399 47 H 6.772867 4.711506 3.507575 2.172276 1.092945 48 H 5.768973 4.233587 2.815855 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726416 6.610153 5.692775 0.000000 20 C 3.590448 2.535615 1.466761 4.226117 0.000000 21 C 4.716930 3.032160 2.500746 3.716796 1.403202 22 C 5.971901 4.410158 3.771768 2.451249 2.424116 23 C 6.314502 5.205640 4.263852 1.428932 2.797185 24 C 5.532191 4.942880 3.760029 2.451194 2.424734 25 C 4.148584 3.760439 2.481919 3.717146 1.402993 26 C 3.850544 6.217397 5.715598 10.202032 6.705089 27 C 4.868773 7.214292 6.515893 10.419007 7.308429 28 C 6.129091 8.515550 7.875195 11.751058 8.693012 29 C 6.577132 8.977061 8.523961 12.809241 9.494925 30 C 5.864792 8.201908 7.933824 12.641620 9.044846 31 C 4.514014 6.830179 6.574585 11.406407 7.713090 32 H 6.758716 7.926882 7.031309 8.800952 7.105723 33 H 5.676862 7.564052 7.156357 11.193142 8.008732 34 H 2.412580 4.131549 3.108344 7.020823 3.706417 35 H 2.121051 4.272452 4.332268 9.781110 5.694182 36 H 3.491442 1.081058 2.215522 6.611646 2.942264 37 H 4.824480 2.746880 2.727973 4.584402 2.163215 38 H 6.862377 5.077625 4.648240 2.673125 3.409001 39 H 6.175216 5.882384 4.631249 2.673440 3.409764 40 H 3.766963 4.026882 2.681387 4.593311 2.152999 41 H 4.889191 7.110242 6.236237 9.646784 6.839685 42 H 7.644924 10.048579 9.603925 13.824361 10.567539 43 H 6.510093 8.765733 8.639059 13.542077 9.826075 44 H 3.359279 5.080065 4.953186 9.799767 6.063417 45 H 2.559116 3.872554 3.486215 8.044694 4.415631 46 H 2.756284 4.797752 4.168790 8.517906 5.050191 47 H 2.702930 4.532661 4.420974 9.432970 5.596820 48 H 3.435155 5.726837 5.396879 10.189249 6.502774 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411228 1.403059 0.000000 24 C 2.793545 2.431378 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967981 8.999646 8.949174 7.849383 6.649525 27 C 8.626952 9.520549 9.268553 8.057349 6.989100 28 C 10.013249 10.904851 10.627425 9.395432 8.354281 29 C 10.780191 11.772929 11.622209 10.443997 9.319454 30 C 10.267466 11.363567 11.376842 10.291304 9.073636 31 C 8.911904 10.034656 10.110749 9.076576 7.823967 32 H 7.865404 8.297440 8.020981 7.270817 6.783070 33 H 9.012770 9.970626 10.030392 9.139844 8.091159 34 H 5.029808 5.920530 5.767948 4.661173 3.470784 35 H 6.797959 8.064103 8.383658 7.524501 6.151327 36 H 2.940042 4.261536 5.278862 5.290432 4.290540 37 H 1.085433 2.135515 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878755 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144949 1.084694 41 H 8.174257 8.951523 8.567815 7.305550 6.341026 42 H 11.858757 12.839033 12.658809 11.460785 10.359797 43 H 11.003323 12.152303 12.248384 11.207897 9.956659 44 H 7.008996 8.164330 8.484997 7.726774 6.498031 45 H 5.334391 6.431922 6.740067 6.042497 4.861851 46 H 6.414692 7.393625 7.255642 6.089197 4.861875 47 H 6.811099 7.960421 8.092336 7.110071 5.798252 48 H 7.818068 8.910433 8.888893 7.764424 6.488266 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507292 5.412218 6.187537 6.972838 7.047364 33 H 3.029397 3.508778 3.876229 3.858897 3.416966 34 H 3.192586 3.612349 4.998958 5.878807 5.632094 35 H 2.761867 4.048081 5.009124 5.062323 4.101983 36 H 7.271816 8.289961 9.586954 10.019029 9.199576 37 H 8.272372 9.073390 10.446775 11.099639 10.461955 38 H 9.975266 10.539595 11.924886 12.764245 12.310587 39 H 8.075245 8.096811 9.378964 10.520010 10.510147 40 H 5.840283 6.067367 7.410392 8.422117 8.265125 41 H 2.147221 1.082981 2.149436 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383488 2.165420 1.084906 44 H 2.739431 3.977597 4.907967 4.960373 4.030946 45 H 3.453173 4.465099 5.683946 6.108620 5.413810 46 H 3.330032 3.685488 4.786075 5.491230 5.257723 47 H 4.009206 4.748953 5.679607 6.002462 5.433544 48 H 2.665091 3.207624 3.966939 4.283529 3.885933 31 32 33 34 35 31 C 0.000000 32 H 6.363726 0.000000 33 H 2.966030 4.162851 0.000000 34 H 4.428285 4.985625 4.936299 0.000000 35 H 2.822196 7.099961 4.713785 3.478326 0.000000 36 H 7.829357 8.731981 8.488235 5.171441 5.219358 37 H 9.082502 8.325784 9.186877 5.558692 6.815445 38 H 10.966884 9.046345 10.806838 6.942792 8.936768 39 H 9.374280 7.323927 9.421128 4.961527 8.060667 40 H 7.073765 6.435762 7.515794 2.703034 5.604242 41 H 3.371248 5.057611 4.094053 3.176229 4.531426 42 H 3.392061 7.729935 4.620948 6.934222 6.071509 43 H 2.137773 7.851807 3.940328 6.552803 4.572823 44 H 2.797359 5.163322 2.684256 3.641853 2.564915 45 H 4.096418 4.613592 3.793028 2.552823 3.055637 46 H 4.260104 7.310224 6.158653 2.615573 3.063796 47 H 4.433335 8.529888 6.745863 3.862378 2.517328 48 H 3.079621 7.764999 5.621526 3.717258 2.482363 36 37 38 39 40 36 H 0.000000 37 H 2.324843 0.000000 38 H 4.726961 2.462524 0.000000 39 H 6.304211 4.963924 4.307898 0.000000 40 H 4.757362 4.302272 4.962781 2.477741 0.000000 41 H 8.185446 8.732002 9.991583 7.243197 5.377428 42 H 11.087162 12.184162 13.834832 11.494564 9.442835 43 H 9.714940 11.114610 13.068620 11.478512 9.188228 44 H 5.965974 7.011599 8.965294 8.253395 6.074675 45 H 4.771312 5.428337 7.243979 6.627374 4.575203 46 H 5.813989 6.860846 8.424719 6.308653 3.967746 47 H 5.432685 7.011834 8.900465 7.515360 5.117013 48 H 6.732075 8.111633 9.907423 8.018041 5.634605 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465627 5.956987 4.509843 0.000000 45 H 4.539659 7.164248 6.067674 1.773165 0.000000 46 H 3.523836 6.455143 6.092754 4.758795 4.400552 47 H 4.916975 6.925707 6.014404 4.911379 4.844925 48 H 3.563085 5.188412 4.586175 4.420201 4.745671 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327057 0.0737501 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8659283618 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8115219093 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= -0.000022 -0.000006 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3119. 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 3.44D-15 for 759. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3336 928. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000239 -0.000003014 -0.000001899 2 9 -0.000000352 -0.000001650 -0.000000937 3 9 0.000002226 0.000002612 0.000001217 4 8 0.000000658 0.000000736 0.000000263 5 7 -0.000001955 0.000000972 0.000000639 6 7 -0.000002097 0.000001411 0.000001340 7 7 -0.000002932 0.000002161 0.000001658 8 7 0.000000266 -0.000000847 -0.000000598 9 7 0.000000087 0.000001995 0.000001187 10 6 -0.000002725 0.000002137 0.000002207 11 6 -0.000002587 0.000001114 0.000001275 12 6 -0.000001467 -0.000000529 -0.000000087 13 6 0.000000194 -0.000000073 -0.000000216 14 6 0.000000760 -0.000001318 -0.000000911 15 6 0.000002307 -0.000001048 -0.000001056 16 6 0.000000418 -0.000001706 -0.000001103 17 6 -0.000000375 -0.000002510 -0.000001647 18 6 0.000000137 -0.000001442 -0.000000856 19 6 0.000000238 0.000001332 0.000000991 20 6 0.000000023 -0.000000665 -0.000000392 21 6 -0.000000696 -0.000001023 -0.000000684 22 6 -0.000000567 -0.000000410 -0.000000144 23 6 -0.000000086 0.000000774 0.000000446 24 6 0.000000750 0.000001105 0.000000474 25 6 0.000000747 0.000000384 0.000000155 26 6 0.000000428 0.000000204 0.000000020 27 6 0.000001264 0.000001262 0.000000538 28 6 0.000001289 0.000001580 0.000000947 29 6 0.000001189 0.000000886 0.000000244 30 6 0.000000508 -0.000000235 -0.000000227 31 6 -0.000000029 -0.000000544 -0.000000211 32 1 -0.000002936 0.000003086 0.000002486 33 1 -0.000002233 0.000000701 0.000000922 34 1 0.000000592 0.000000354 0.000000338 35 1 0.000000330 -0.000001949 -0.000001350 36 1 -0.000000663 -0.000003160 -0.000001834 37 1 -0.000001304 -0.000001862 -0.000000957 38 1 -0.000001223 -0.000000672 -0.000000213 39 1 0.000001376 0.000001911 0.000000996 40 1 0.000001322 0.000000699 0.000000210 41 1 0.000001429 0.000001862 0.000000894 42 1 0.000001352 0.000001145 0.000000494 43 1 0.000000132 -0.000000813 -0.000000551 44 1 -0.000001864 -0.000001002 -0.000000413 45 1 -0.000001713 -0.000000581 -0.000000063 46 1 0.000002705 -0.000000434 -0.000000766 47 1 0.000002716 -0.000001964 -0.000001736 48 1 0.000002600 -0.000000970 -0.000001091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003160 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000208 RMS 0.000000054 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= -3.96D-11 DEPred=-1.06D-11 R= 3.74D+00 Trust test= 3.74D+00 RLast= 7.58D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00233 0.00303 0.00327 0.00469 0.00686 Eigenvalues --- 0.00874 0.00968 0.01510 0.01615 0.01656 Eigenvalues --- 0.01812 0.01903 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02181 0.02193 Eigenvalues --- 0.02197 0.02205 0.02216 0.02226 0.02235 Eigenvalues --- 0.02239 0.02242 0.02289 0.02311 0.02433 Eigenvalues --- 0.02493 0.02624 0.02974 0.03392 0.04683 Eigenvalues --- 0.04806 0.04904 0.05257 0.05512 0.05557 Eigenvalues --- 0.05637 0.06063 0.06221 0.06723 0.07269 Eigenvalues --- 0.07336 0.08467 0.08495 0.09359 0.12735 Eigenvalues --- 0.15142 0.15712 0.15810 0.15916 0.15988 Eigenvalues --- 0.15999 0.16002 0.16005 0.16009 0.16019 Eigenvalues --- 0.16038 0.16103 0.16175 0.17050 0.18568 Eigenvalues --- 0.19300 0.20676 0.21376 0.22012 0.22179 Eigenvalues --- 0.22626 0.22972 0.23401 0.23729 0.23988 Eigenvalues --- 0.24399 0.24739 0.24964 0.25004 0.25081 Eigenvalues --- 0.25251 0.25507 0.25833 0.26055 0.27482 Eigenvalues --- 0.27969 0.29304 0.29768 0.30261 0.30625 Eigenvalues --- 0.31932 0.33709 0.34389 0.34465 0.34589 Eigenvalues --- 0.34607 0.34836 0.34890 0.34982 0.35302 Eigenvalues --- 0.35365 0.35390 0.35420 0.35430 0.35459 Eigenvalues --- 0.35658 0.35920 0.36040 0.36741 0.37230 Eigenvalues --- 0.40915 0.41443 0.42236 0.42303 0.42891 Eigenvalues --- 0.42949 0.43768 0.45377 0.46337 0.46575 Eigenvalues --- 0.46821 0.47007 0.47225 0.47354 0.47795 Eigenvalues --- 0.48260 0.48415 0.49540 0.51908 0.52314 Eigenvalues --- 0.53285 0.54236 0.54895 0.56142 0.59507 Eigenvalues --- 0.63920 0.67589 1.25880 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-3.85958781D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32942832D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002080 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 0.00000 0.00000 -0.00000 -0.00000 3.27922 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R4 2.54428 0.00000 0.00000 0.00000 0.00000 2.54429 R5 2.65515 0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.84976 0.00000 0.00000 0.00000 0.00000 1.84976 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54119 -0.00000 0.00000 -0.00000 -0.00000 2.54119 R9 2.72580 0.00000 0.00000 0.00000 0.00000 2.72580 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49830 -0.00000 0.00000 -0.00000 -0.00000 2.49830 R13 2.46475 -0.00000 0.00000 -0.00000 -0.00000 2.46475 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70029 0.00000 0.00000 0.00000 0.00000 2.70029 R33 2.65167 -0.00000 0.00000 -0.00000 -0.00000 2.65167 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65140 -0.00000 0.00000 -0.00000 -0.00000 2.65140 R38 2.05055 -0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64971 0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 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 1.56443 -0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85047 0.00000 0.00000 0.00000 0.00000 1.85047 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11243 0.00000 0.00000 0.00000 0.00000 2.11243 A5 2.25108 -0.00000 0.00000 -0.00000 -0.00000 2.25108 A6 1.78642 -0.00000 0.00000 -0.00000 -0.00000 1.78642 A7 1.78448 0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96125 0.00000 0.00000 -0.00000 -0.00000 1.96125 A9 2.01067 -0.00000 0.00000 -0.00000 -0.00000 2.01067 A10 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15103 0.00000 0.00000 -0.00000 -0.00000 2.15103 A12 1.92756 -0.00000 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 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90267 -0.00000 0.00000 -0.00000 -0.00000 1.90267 A17 1.86640 -0.00000 0.00000 0.00000 0.00000 1.86640 A18 1.93475 -0.00000 0.00000 -0.00000 -0.00000 1.93475 A19 1.91788 -0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89779 0.00000 0.00000 0.00000 0.00000 1.89779 A21 1.91674 0.00000 0.00000 0.00000 0.00000 1.91674 A22 1.93029 0.00000 0.00000 -0.00000 -0.00000 1.93029 A23 1.87349 0.00000 0.00000 0.00000 0.00000 1.87349 A24 1.91044 -0.00000 0.00000 -0.00000 -0.00000 1.91044 A25 1.90219 -0.00000 0.00000 -0.00000 -0.00000 1.90219 A26 1.93023 0.00000 0.00000 0.00000 0.00000 1.93024 A27 1.93973 0.00000 0.00000 -0.00000 -0.00000 1.93973 A28 1.91418 0.00000 0.00000 -0.00000 -0.00000 1.91418 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91405 0.00000 0.00000 0.00000 0.00000 1.91406 A31 1.90935 0.00000 0.00000 0.00000 0.00000 1.90935 A32 1.89582 -0.00000 0.00000 0.00000 0.00000 1.89583 A33 1.92139 -0.00000 0.00000 0.00000 0.00000 1.92139 A34 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A35 1.92829 0.00000 0.00000 -0.00000 -0.00000 1.92829 A36 1.89764 -0.00000 0.00000 -0.00000 -0.00000 1.89764 A37 1.89452 -0.00000 0.00000 -0.00000 -0.00000 1.89452 A38 1.89240 -0.00000 0.00000 -0.00000 -0.00000 1.89240 A39 1.98203 0.00000 0.00000 0.00000 0.00000 1.98203 A40 2.15581 -0.00000 0.00000 0.00000 0.00000 2.15582 A41 2.14534 0.00000 0.00000 -0.00000 -0.00000 2.14534 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10815 0.00000 0.00000 0.00000 0.00000 2.10815 A44 2.24822 -0.00000 0.00000 -0.00000 -0.00000 2.24822 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08372 0.00000 0.00000 0.00000 0.00000 2.08372 A47 2.20895 -0.00000 0.00000 -0.00000 -0.00000 2.20894 A48 2.11562 -0.00000 0.00000 -0.00000 -0.00000 2.11562 A49 2.08943 0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07813 0.00000 0.00000 0.00000 0.00000 2.07813 A51 2.10696 0.00000 0.00000 -0.00000 -0.00000 2.10696 A52 2.09791 0.00000 0.00000 -0.00000 -0.00000 2.09791 A53 2.07814 -0.00000 0.00000 0.00000 0.00000 2.07814 A54 2.08860 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A55 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A56 2.09302 -0.00000 0.00000 0.00000 0.00000 2.09302 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09348 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.11950 A78 2.08233 0.00000 0.00000 0.00000 0.00000 2.08233 A79 2.11929 0.00000 0.00000 0.00000 0.00000 2.11929 A80 2.08156 -0.00000 0.00000 -0.00000 -0.00000 2.08156 A81 2.08326 -0.00000 0.00000 -0.00000 -0.00000 2.08326 A82 2.05437 0.00000 0.00000 0.00000 0.00000 2.05437 A83 2.14550 -0.00000 0.00000 -0.00000 -0.00000 2.14550 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14206 0.00000 0.00000 -0.00000 -0.00000 3.14206 D1 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D2 3.14059 0.00000 0.00000 0.00000 0.00000 3.14060 D3 0.00746 -0.00000 0.00000 -0.00000 -0.00000 0.00746 D4 -3.10984 -0.00000 0.00000 0.00000 0.00000 -3.10984 D5 1.28385 -0.00000 0.00000 0.00000 0.00000 1.28385 D6 -0.82652 0.00000 0.00000 0.00000 0.00000 -0.82652 D7 -2.93370 -0.00000 0.00000 0.00000 0.00000 -2.93370 D8 0.00848 -0.00000 0.00000 -0.00000 -0.00000 0.00848 D9 3.06138 -0.00000 0.00000 -0.00000 -0.00000 3.06138 D10 -0.01004 0.00000 0.00000 0.00000 0.00000 -0.01004 D11 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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=-1.087401D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995440 7.984302 6.706314 2 9 0 -2.014303 10.796734 2.824212 3 9 0 2.463737 9.476360 0.054276 4 8 0 1.049216 8.394196 4.507367 5 7 0 1.083034 11.160037 5.095511 6 7 0 2.108695 10.875575 5.924546 7 7 0 2.700856 12.490052 4.453929 8 7 0 -0.529430 7.361496 6.476603 9 7 0 3.814984 4.264225 11.912593 10 6 0 3.051099 11.699993 5.501662 11 6 0 1.454063 12.115000 4.224475 12 6 0 -0.144469 10.404108 5.144606 13 6 0 -0.084089 9.167661 4.204841 14 6 0 -1.387652 8.322017 4.372603 15 6 0 -1.376623 7.099753 3.447387 16 6 0 -1.519682 7.874237 5.800089 17 6 0 -2.201414 7.296723 8.061960 18 6 0 -0.888167 7.035721 7.764634 19 6 0 3.016084 4.736450 11.211060 20 6 0 0.111763 6.450624 8.664182 21 6 0 -0.089853 6.417310 10.052425 22 6 0 0.857272 5.852854 10.892012 23 6 0 2.034526 5.316017 10.349379 24 6 0 2.251846 5.351022 8.964597 25 6 0 1.295143 5.914786 8.134201 26 6 0 0.062858 9.644520 2.768859 27 6 0 1.203649 9.323510 2.033387 28 6 0 1.350570 9.800495 0.738769 29 6 0 0.394177 10.599686 0.128428 30 6 0 -0.749345 10.926288 0.851621 31 6 0 -0.894016 10.448220 2.145030 32 1 0 4.024362 11.736138 5.972254 33 1 0 0.792780 12.501747 3.462264 34 1 0 0.850016 7.941964 5.352326 35 1 0 -2.242497 8.956741 4.125401 36 1 0 -2.739545 7.104417 8.979630 37 1 0 -0.985671 6.851881 10.484657 38 1 0 0.697493 5.832424 11.965097 39 1 0 3.163809 4.934624 8.549071 40 1 0 1.454552 5.937031 7.061515 41 1 0 1.972608 8.706131 2.481040 42 1 0 0.543386 10.955660 -0.885227 43 1 0 -1.529824 11.547839 0.425536 44 1 0 -0.974928 11.057088 4.874121 45 1 0 -0.276427 10.078951 6.177753 46 1 0 -0.498367 6.482901 3.651090 47 1 0 -2.273725 6.494756 3.601387 48 1 0 -1.346467 7.412746 2.400484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893171 0.000000 3 F 8.733754 5.428514 0.000000 4 O 4.621971 4.241504 4.796037 0.000000 5 N 5.414234 3.858016 5.491370 2.827885 0.000000 6 N 5.918007 5.159205 6.045157 3.047644 1.349147 7 N 7.604131 5.268399 5.338118 4.416652 2.190415 8 N 2.553793 5.229309 7.394456 2.726991 4.351594 9 N 9.344847 12.619546 13.023513 8.918716 10.074144 10 C 7.198485 5.800252 5.912998 3.990546 2.080815 11 C 6.558984 3.965870 5.037104 3.753441 1.344738 12 C 4.052459 3.005772 5.794386 2.422954 1.442429 13 C 4.016674 2.878497 4.879949 1.405044 2.474880 14 C 2.853987 2.985705 5.900309 2.441658 3.831610 15 C 3.744810 3.802980 5.648878 2.946835 5.025150 16 C 1.735287 4.200177 7.172781 2.922451 4.250534 17 C 1.714940 6.302309 9.520370 4.940260 5.874743 18 C 2.541740 6.310402 8.754518 4.026002 5.293376 19 C 8.184113 11.505263 12.134482 7.885884 9.077395 20 C 3.979965 7.583805 9.424296 4.683524 5.988101 21 C 4.700463 8.667753 10.762973 5.996100 6.959893 22 C 6.075074 9.888241 11.539803 6.874514 7.862352 23 C 6.759603 10.151819 11.112237 6.676460 7.915872 24 C 6.290311 9.249873 9.821259 5.529387 7.076765 25 C 4.973013 7.936110 8.907053 4.400213 6.065581 26 C 5.254813 2.375976 3.627872 2.357673 2.958184 27 C 6.423556 3.626432 2.351183 2.647273 3.572671 28 C 7.602497 4.082148 1.346378 4.033711 4.571775 29 C 7.848460 3.620339 2.355936 4.946552 5.045833 30 C 6.926591 2.346917 3.614131 4.796957 4.628483 31 C 5.593942 1.355652 4.073115 3.684536 3.622257 32 H 7.993293 6.874455 6.524155 4.708075 3.122816 33 H 6.729174 3.345728 4.853807 4.246172 2.133525 34 H 4.077084 4.769214 5.746981 0.978850 3.236702 35 H 2.858964 2.265114 6.244413 3.361210 4.105457 36 H 2.451050 7.214455 10.600104 6.001614 6.793125 37 H 4.426898 8.677695 11.295094 6.499807 7.202961 38 H 6.776660 10.749605 12.580363 7.893295 8.701914 39 H 7.115661 9.692843 9.658106 5.724990 7.417039 40 H 4.911202 7.321503 7.914966 3.567299 5.593119 41 H 6.561668 4.514848 2.592999 2.248546 3.694381 42 H 8.887281 4.508544 2.599758 5.991414 6.008512 43 H 7.368514 2.559790 4.514131 5.766997 5.365266 44 H 4.108700 2.313052 6.128133 3.364916 2.072395 45 H 3.472746 3.844694 6.735620 2.717705 2.046492 46 H 4.221845 4.646606 5.538224 2.604087 5.144198 47 H 3.518550 4.379306 6.626877 3.933269 5.938441 48 H 4.646069 3.475187 4.927560 3.337888 5.216113 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428682 6.389683 0.000000 9 N 9.081744 11.159623 7.616889 0.000000 10 C 1.321598 1.358164 5.709050 9.847547 0.000000 11 C 2.203397 1.322046 5.621577 11.239029 2.086615 12 C 2.430501 3.595007 3.343635 9.958969 3.466766 13 C 3.268433 4.342378 2.936232 9.932566 4.233658 14 C 4.599307 5.839095 2.466973 10.019208 5.691046 15 C 5.704436 6.833322 3.156326 10.327280 6.707234 16 C 4.710481 6.397721 1.304290 8.879951 5.968040 17 C 5.996145 8.001300 2.305012 7.760184 7.316612 18 C 5.206878 7.320627 1.376171 6.856120 6.511090 19 C 8.152266 10.289633 6.471215 1.163350 9.004964 20 C 5.574365 7.804123 2.454857 5.389467 6.796846 21 C 6.461356 8.718338 3.724409 4.831537 7.647337 22 C 7.174225 9.428686 4.867729 3.509043 8.249714 23 C 7.105866 9.309517 5.075062 2.592283 8.080156 24 C 6.307384 8.456565 4.238823 3.509302 7.275999 25 C 5.491254 7.665152 2.858263 4.832204 6.594108 26 C 3.957183 4.230312 4.394356 11.253172 4.541229 27 C 4.285922 4.257656 5.157056 11.402374 4.592349 28 C 5.350031 4.781151 6.511978 12.711332 5.402319 29 C 6.050675 5.253970 7.185976 13.809653 6.094387 30 C 5.822846 5.227415 6.663072 13.695301 6.055154 31 C 4.845992 4.735313 5.331351 12.482858 5.328963 32 H 2.100625 2.150666 6.334737 9.547824 1.081667 33 H 3.230928 2.150416 6.103823 12.181894 3.146738 34 H 3.243113 4.991776 1.871848 8.084176 4.357734 35 H 5.084458 6.085142 3.317764 10.924886 6.118961 36 H 6.860073 8.892975 3.349006 7.722098 8.169892 37 H 6.823476 9.041523 4.066001 5.637485 8.039275 38 H 7.994568 10.234995 5.828119 3.490093 9.041229 39 H 6.579992 8.606336 4.881070 3.490951 7.420891 40 H 5.109776 7.162043 2.511455 5.648263 6.180116 41 H 4.072191 4.329052 4.902322 10.586740 4.387540 42 H 6.987819 5.959498 8.262293 14.807527 6.901812 43 H 6.627961 5.917294 7.425743 14.614050 6.839230 44 H 3.262678 3.967535 4.052631 10.891571 4.125049 45 H 2.527356 4.201094 2.745521 9.134498 3.762619 46 H 5.591150 6.853133 2.959124 9.580185 6.575817 47 H 6.617722 7.836891 3.472847 10.541527 7.685004 48 H 6.028959 6.810029 4.157514 11.270935 6.880144 11 12 13 14 15 11 C 0.000000 12 C 2.515770 0.000000 13 C 3.324621 1.554222 0.000000 14 C 4.741730 2.544915 1.562861 0.000000 15 C 5.811141 3.913760 2.553552 1.532996 0.000000 16 C 5.413852 2.953153 2.505731 1.501884 2.481028 17 C 7.162723 4.732633 4.781301 3.914689 4.691840 18 C 6.619505 4.331704 4.226562 3.661955 4.345263 19 C 10.280821 8.883316 8.850638 8.888963 9.227985 20 C 7.321061 5.299350 5.225550 4.916097 5.463663 21 C 8.295321 6.323308 6.462097 6.129646 6.763729 22 C 9.166607 7.399329 7.522789 7.323875 7.871943 23 C 9.169382 7.597786 7.555067 7.514598 7.902857 24 C 8.297989 6.772617 6.532886 6.569564 6.831066 25 C 7.331703 5.582487 5.284254 5.209776 5.523469 26 C 3.187089 2.502825 1.520208 2.534756 3.001391 27 C 3.557526 3.558764 2.529382 3.631771 3.688129 28 C 4.185426 4.691577 3.804258 4.784194 4.697680 29 C 4.494122 5.048805 4.347020 5.135730 5.138167 30 C 4.200499 4.366723 3.844402 4.425718 4.666246 31 C 3.551862 3.092123 2.557076 3.118733 3.625090 32 H 3.131246 4.454038 5.157537 6.595832 7.552593 33 H 1.080664 2.847596 3.526536 4.801369 5.821347 34 H 4.364762 2.663513 1.921355 2.472136 3.048940 35 H 4.863021 2.745063 2.170144 1.093044 2.158205 36 H 8.081076 5.685929 5.840123 4.953268 5.697657 37 H 8.534788 6.468546 6.753649 6.299214 7.052479 38 H 9.998019 8.253986 8.482702 8.257836 8.857735 39 H 8.554716 7.242260 6.880390 7.045077 7.164530 40 H 6.798242 5.117243 4.578751 4.582196 4.735968 41 H 3.863786 3.802595 2.722958 3.875165 3.838180 42 H 5.318125 6.093952 5.431341 6.189488 6.109501 43 H 4.863866 5.049451 4.694523 5.099557 5.379640 44 H 2.727859 1.090508 2.193505 2.811134 4.225805 45 H 3.309892 1.091115 2.181703 2.753217 4.188193 46 H 5.988430 4.210902 2.772400 2.166508 1.092399 47 H 6.772871 4.711506 3.507575 2.172276 1.092945 48 H 5.768978 4.233586 2.815853 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726415 6.610152 5.692775 0.000000 20 C 3.590448 2.535614 1.466761 4.226117 0.000000 21 C 4.716927 3.032162 2.500745 3.716796 1.403202 22 C 5.971899 4.410160 3.771767 2.451249 2.424116 23 C 6.314501 5.205638 4.263852 1.428932 2.797185 24 C 5.532192 4.942877 3.760028 2.451194 2.424733 25 C 4.148585 3.760435 2.481918 3.717146 1.402993 26 C 3.850544 6.217394 5.715596 10.202031 6.705088 27 C 4.868775 7.214292 6.515893 10.419008 7.308429 28 C 6.129093 8.515550 7.875195 11.751058 8.693012 29 C 6.577132 8.977059 8.523960 12.809241 9.494924 30 C 5.864791 8.201904 7.933822 12.641619 9.044844 31 C 4.514012 6.830174 6.574582 11.406406 7.713087 32 H 6.758723 7.926889 7.031322 8.800986 7.105743 33 H 5.676861 7.564038 7.156354 11.193157 8.008735 34 H 2.412581 4.131547 3.108342 7.020822 3.706415 35 H 2.121051 4.272452 4.332268 9.781109 5.694181 36 H 3.491443 1.081058 2.215521 6.611643 2.942262 37 H 4.824475 2.746885 2.727972 4.584403 2.163214 38 H 6.862374 5.077628 4.648240 2.673125 3.409001 39 H 6.175217 5.882380 4.631248 2.673439 3.409764 40 H 3.766965 4.026877 2.681386 4.593311 2.152999 41 H 4.889195 7.110243 6.236238 9.646785 6.839686 42 H 7.644925 10.048577 9.603924 13.824362 10.567539 43 H 6.510090 8.765728 8.639056 13.542076 9.826073 44 H 3.359273 5.080053 4.953179 9.799768 6.063413 45 H 2.559116 3.872545 3.486211 8.044696 4.415629 46 H 2.756283 4.797755 4.168789 8.517899 5.050188 47 H 2.702932 4.532669 4.420977 9.432966 5.596820 48 H 3.435156 5.726841 5.396878 10.189243 6.502771 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411227 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967969 8.999635 8.949173 7.849393 6.649536 27 C 8.626941 9.520539 9.268553 8.057360 6.989113 28 C 10.013238 10.904841 10.627425 9.395444 8.354293 29 C 10.780180 11.772919 11.622209 10.444008 9.319465 30 C 10.267454 11.363556 11.376840 10.291313 9.073646 31 C 8.911891 10.034644 10.110747 9.076584 7.823976 32 H 7.865399 8.297440 8.021012 7.270876 6.783126 33 H 9.012748 9.970611 10.030404 9.139881 8.091194 34 H 5.029797 5.920520 5.767947 4.661182 3.470795 35 H 6.797956 8.064100 8.383657 7.524504 6.151330 36 H 2.940046 4.261538 5.278858 5.290426 4.290533 37 H 1.085433 2.135516 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144950 1.084695 41 H 8.174247 8.951515 8.567816 7.305563 6.341040 42 H 11.858746 12.839023 12.658809 11.460796 10.359808 43 H 11.003310 12.152292 12.248382 11.207905 9.956668 44 H 7.008975 8.164314 8.484997 7.726789 6.498047 45 H 5.334370 6.431905 6.740067 6.042514 4.861871 46 H 6.414692 7.393624 7.255635 6.089186 4.861863 47 H 6.811108 7.960427 8.092333 7.110060 5.798240 48 H 7.818067 8.910431 8.888888 7.764416 6.488259 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507278 5.412196 6.187507 6.972809 7.047342 33 H 3.029413 3.508802 3.876251 3.858910 3.416970 34 H 3.192587 3.612351 4.998959 5.878808 5.632094 35 H 2.761867 4.048082 5.009125 5.062323 4.101982 36 H 7.271813 8.289961 9.586953 10.019027 9.199572 37 H 8.272351 9.073370 10.446755 11.099618 10.461933 38 H 9.975250 10.539579 11.924870 12.764228 12.310570 39 H 8.075262 8.096832 9.378985 10.520030 10.510164 40 H 5.840306 6.067393 7.410417 8.422140 8.265145 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383488 2.165420 1.084906 44 H 2.739429 3.977594 4.907963 4.960369 4.030943 45 H 3.453173 4.465097 5.683943 6.108618 5.413808 46 H 3.330036 3.685496 4.786085 5.491239 5.257728 47 H 4.009207 4.748959 5.679613 6.002466 5.433546 48 H 2.665092 3.207628 3.966945 4.283535 3.885937 31 32 33 34 35 31 C 0.000000 32 H 6.363711 0.000000 33 H 2.966034 4.162851 0.000000 34 H 4.428285 4.985633 4.936317 0.000000 35 H 2.822194 7.099960 4.713780 3.478327 0.000000 36 H 7.829352 8.731987 8.488217 5.171439 5.219359 37 H 9.082480 8.325754 9.186832 5.558674 6.815438 38 H 10.966867 9.046329 10.806809 6.942778 8.936763 39 H 9.374296 7.324011 9.421186 4.961543 8.060672 40 H 7.073784 6.435841 7.515853 2.703062 5.604247 41 H 3.371248 5.057589 4.094081 3.176231 4.531428 42 H 3.392062 7.729902 4.620959 6.934223 6.071509 43 H 2.137773 7.851784 3.940324 6.552803 4.572821 44 H 2.797356 5.163323 2.684245 3.641854 2.564911 45 H 4.096417 4.613598 3.793023 2.552826 3.055640 46 H 4.260107 7.310224 6.158670 2.615569 3.063796 47 H 4.433334 8.529889 6.745869 3.862377 2.517328 48 H 3.079622 7.764990 5.621538 3.717255 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324856 0.000000 38 H 4.726966 2.462526 0.000000 39 H 6.304203 4.963924 4.307898 0.000000 40 H 4.757353 4.302271 4.962781 2.477742 0.000000 41 H 8.185448 8.731984 9.991569 7.243219 5.377457 42 H 11.087160 12.184141 13.834816 11.494585 9.442858 43 H 9.714935 11.114587 13.068603 11.478529 9.188246 44 H 5.965961 7.011562 8.965269 8.253422 6.074705 45 H 4.771302 5.428299 7.243953 6.627403 4.575240 46 H 5.813992 6.860849 8.424720 6.308638 3.967727 47 H 5.432695 7.011849 8.900475 7.515342 5.116990 48 H 6.732080 8.111634 9.907422 8.018030 5.634594 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465624 5.956983 4.509839 0.000000 45 H 4.539657 7.164245 6.067672 1.773165 0.000000 46 H 3.523845 6.455152 6.092757 4.758792 4.400552 47 H 4.916981 6.925712 6.014405 4.911374 4.844927 48 H 3.563088 5.188418 4.586178 4.420197 4.745672 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327058 0.0737501 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8660595283 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8116530578 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= 0.000019 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 3.77D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2794 390. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2580 479. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000272 -0.000003008 -0.000001843 2 9 -0.000000541 -0.000001567 -0.000000955 3 9 0.000002134 0.000002614 0.000001287 4 8 0.000000666 0.000000756 0.000000359 5 7 -0.000002129 0.000000664 0.000000941 6 7 -0.000002288 0.000001464 0.000001265 7 7 -0.000002714 0.000002232 0.000001938 8 7 0.000000378 -0.000000860 -0.000000698 9 7 0.000000074 0.000001996 0.000001193 10 6 -0.000002746 0.000002309 0.000001897 11 6 -0.000002351 0.000000985 0.000001105 12 6 -0.000001365 -0.000000283 0.000000047 13 6 0.000000010 -0.000000157 -0.000000118 14 6 0.000000801 -0.000001232 -0.000000994 15 6 0.000002259 -0.000001172 -0.000001158 16 6 0.000000477 -0.000001713 -0.000001055 17 6 -0.000000341 -0.000002563 -0.000001539 18 6 0.000000030 -0.000001385 -0.000000884 19 6 0.000000306 0.000001300 0.000001047 20 6 0.000000017 -0.000000665 -0.000000495 21 6 -0.000000705 -0.000001082 -0.000000551 22 6 -0.000000841 -0.000000314 -0.000000083 23 6 0.000000076 0.000000702 0.000000359 24 6 0.000000808 0.000001116 0.000000446 25 6 0.000000732 0.000000466 0.000000119 26 6 0.000000559 0.000000143 0.000000031 27 6 0.000001140 0.000001233 0.000000647 28 6 0.000001434 0.000001612 0.000000708 29 6 0.000001127 0.000000849 0.000000354 30 6 0.000000427 -0.000000226 -0.000000171 31 6 0.000000198 -0.000000515 -0.000000451 32 1 -0.000003016 0.000003057 0.000002482 33 1 -0.000002310 0.000000720 0.000000814 34 1 0.000000558 0.000000473 0.000000161 35 1 0.000000361 -0.000001997 -0.000001312 36 1 -0.000000728 -0.000003130 -0.000001894 37 1 -0.000001286 -0.000001921 -0.000000955 38 1 -0.000001230 -0.000000707 -0.000000186 39 1 0.000001411 0.000001940 0.000000988 40 1 0.000001354 0.000000711 0.000000235 41 1 0.000001468 0.000001833 0.000000922 42 1 0.000001366 0.000001138 0.000000484 43 1 0.000000161 -0.000000819 -0.000000546 44 1 -0.000001823 -0.000001032 -0.000000273 45 1 -0.000001698 -0.000000643 -0.000000119 46 1 0.000002721 -0.000000429 -0.000000755 47 1 0.000002734 -0.000001926 -0.000001715 48 1 0.000002597 -0.000000965 -0.000001077 ------------------------------------------------------------------- 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 0.000000213 RMS 0.000000043 Search for a local minimum. Step number 79 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 79 DE= 5.68D-11 DEPred=-1.09D-11 R=-5.23D+00 Trust test=-5.23D+00 RLast= 6.83D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00219 0.00271 0.00315 0.00427 0.00787 Eigenvalues --- 0.00867 0.00967 0.01515 0.01613 0.01656 Eigenvalues --- 0.01812 0.01902 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 0.02235 Eigenvalues --- 0.02238 0.02243 0.02289 0.02311 0.02435 Eigenvalues --- 0.02492 0.02597 0.02987 0.03392 0.04681 Eigenvalues --- 0.04805 0.04898 0.05260 0.05531 0.05568 Eigenvalues --- 0.05637 0.06068 0.06181 0.06748 0.07324 Eigenvalues --- 0.07373 0.08468 0.08501 0.09373 0.12755 Eigenvalues --- 0.15305 0.15720 0.15828 0.15937 0.15989 Eigenvalues --- 0.15999 0.16002 0.16005 0.16009 0.16019 Eigenvalues --- 0.16043 0.16103 0.16203 0.17124 0.18579 Eigenvalues --- 0.19340 0.20645 0.21437 0.22014 0.22108 Eigenvalues --- 0.22558 0.22969 0.23444 0.23718 0.24003 Eigenvalues --- 0.24397 0.24742 0.24965 0.24994 0.25083 Eigenvalues --- 0.25263 0.25487 0.25832 0.26085 0.27717 Eigenvalues --- 0.27995 0.29331 0.29773 0.30262 0.30644 Eigenvalues --- 0.31987 0.33711 0.34393 0.34463 0.34589 Eigenvalues --- 0.34606 0.34840 0.34895 0.34987 0.35302 Eigenvalues --- 0.35366 0.35389 0.35416 0.35432 0.35461 Eigenvalues --- 0.35659 0.35920 0.36054 0.36743 0.37217 Eigenvalues --- 0.41239 0.41443 0.42272 0.42313 0.42842 Eigenvalues --- 0.43140 0.43857 0.45377 0.46243 0.46585 Eigenvalues --- 0.46804 0.46976 0.47215 0.47391 0.47802 Eigenvalues --- 0.48316 0.48492 0.49534 0.51925 0.52413 Eigenvalues --- 0.53340 0.54264 0.54789 0.56132 0.59478 Eigenvalues --- 0.64108 0.67642 1.25981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-3.78581333D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19085695D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003162 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 0.00000 0.00000 -0.00000 -0.00000 3.27922 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R4 2.54429 0.00000 0.00000 -0.00000 -0.00000 2.54428 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.84976 -0.00000 0.00000 -0.00000 -0.00000 1.84976 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54119 0.00000 0.00000 0.00000 0.00000 2.54119 R9 2.72580 -0.00000 0.00000 -0.00000 -0.00000 2.72580 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49830 0.00000 0.00000 0.00000 0.00000 2.49830 R13 2.46475 -0.00000 0.00000 0.00000 0.00000 2.46475 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19841 -0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 -0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70029 0.00000 0.00000 0.00000 0.00000 2.70029 R33 2.65167 0.00000 0.00000 0.00000 0.00000 2.65167 R34 2.65127 -0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65140 0.00000 0.00000 0.00000 0.00000 2.65140 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64971 0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 -0.00000 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 1.56443 -0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85047 -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 0.000186 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.723860D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995444 7.984295 6.706313 2 9 0 -2.014302 10.796751 2.824214 3 9 0 2.463713 9.476334 0.054260 4 8 0 1.049212 8.394201 4.507364 5 7 0 1.083046 11.160031 5.095514 6 7 0 2.108690 10.875573 5.924571 7 7 0 2.700893 12.490018 4.453935 8 7 0 -0.529430 7.361507 6.476605 9 7 0 3.814991 4.264245 11.912597 10 6 0 3.051110 11.699974 5.501688 11 6 0 1.454100 12.114974 4.224467 12 6 0 -0.144465 10.404115 5.144605 13 6 0 -0.084092 9.167667 4.204840 14 6 0 -1.387656 8.322027 4.372605 15 6 0 -1.376634 7.099763 3.447387 16 6 0 -1.519683 7.874244 5.800091 17 6 0 -2.201418 7.296713 8.061957 18 6 0 -0.888168 7.035722 7.764633 19 6 0 3.016091 4.736466 11.211062 20 6 0 0.111763 6.450627 8.664182 21 6 0 -0.089876 6.417267 10.052421 22 6 0 0.857251 5.852815 10.892008 23 6 0 2.034532 5.316029 10.349380 24 6 0 2.251875 5.351081 8.964604 25 6 0 1.295169 5.914840 8.134207 26 6 0 0.062852 9.644523 2.768856 27 6 0 1.203636 9.323502 2.033378 28 6 0 1.350553 9.800479 0.738757 29 6 0 0.394163 10.599676 0.128419 30 6 0 -0.749354 10.926288 0.851616 31 6 0 -0.894020 10.448227 2.145029 32 1 0 4.024365 11.736117 5.972296 33 1 0 0.792834 12.501714 3.462238 34 1 0 0.850013 7.941972 5.352323 35 1 0 -2.242500 8.956753 4.125407 36 1 0 -2.739552 7.104402 8.979624 37 1 0 -0.985714 6.851796 10.484650 38 1 0 0.697453 5.832348 11.965089 39 1 0 3.163857 4.934723 8.549081 40 1 0 1.454597 5.937119 7.061524 41 1 0 1.972593 8.706119 2.481030 42 1 0 0.543368 10.955644 -0.885239 43 1 0 -1.529830 11.547843 0.425533 44 1 0 -0.974918 11.057102 4.874121 45 1 0 -0.276426 10.078957 6.177751 46 1 0 -0.498377 6.482910 3.651086 47 1 0 -2.273736 6.494767 3.601393 48 1 0 -1.346484 7.412757 2.400485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893182 0.000000 3 F 8.733750 5.428514 0.000000 4 O 4.621974 4.241504 4.796036 0.000000 5 N 5.414245 3.858023 5.491386 2.827875 0.000000 6 N 5.918006 5.159214 6.045202 3.047651 1.349147 7 N 7.604143 5.268416 5.338136 4.416630 2.190415 8 N 2.553793 5.229312 7.394452 2.726991 4.351583 9 N 9.344849 12.619548 13.023517 8.918719 10.074125 10 C 7.198487 5.800266 5.913044 3.990540 2.080815 11 C 6.559002 3.965884 5.037099 3.753414 1.344739 12 C 4.052473 3.005773 5.794393 2.422952 1.442429 13 C 4.016679 2.878498 4.879949 1.405044 2.474879 14 C 2.853986 2.985709 5.900303 2.441658 3.831610 15 C 3.744802 3.802984 5.648864 2.946837 5.025149 16 C 1.735287 4.200183 7.172776 2.922451 4.250532 17 C 1.714940 6.302319 9.520368 4.940264 5.874751 18 C 2.541740 6.310409 8.754516 4.026005 5.293374 19 C 8.184114 11.505266 12.134485 7.885887 9.077377 20 C 3.979966 7.583810 9.424295 4.683527 5.988093 21 C 4.700462 8.667772 10.762989 5.996119 6.959919 22 C 6.075073 9.888257 11.539818 6.874531 7.862370 23 C 6.759604 10.151822 11.112239 6.676463 7.915857 24 C 6.290314 9.249863 9.821243 5.529373 7.076716 25 C 4.973016 7.936099 8.907035 4.400195 6.065532 26 C 5.254817 2.375976 3.627872 2.357673 2.958191 27 C 6.423556 3.626433 2.351183 2.647272 3.572682 28 C 7.602495 4.082149 1.346377 4.033711 4.571791 29 C 7.848461 3.620339 2.355936 4.946551 5.045849 30 C 6.926595 2.346916 3.614131 4.796957 4.628498 31 C 5.593948 1.355652 4.073115 3.684536 3.622267 32 H 7.993289 6.874470 6.524217 4.708074 3.122816 33 H 6.729201 3.345742 4.853770 4.246137 2.133525 34 H 4.077085 4.769213 5.746979 0.978850 3.236689 35 H 2.858964 2.265120 6.244409 3.361209 4.105460 36 H 2.451048 7.214464 10.600102 6.001619 6.793136 37 H 4.426896 8.677727 11.295123 6.499838 7.203017 38 H 6.776658 10.749628 12.580388 7.893320 8.701951 39 H 7.115665 9.692823 9.658076 5.724962 7.416964 40 H 4.911208 7.321480 7.914929 3.567257 5.593036 41 H 6.561665 4.514848 2.592999 2.248545 3.694389 42 H 8.887281 4.508544 2.599758 5.991413 6.008530 43 H 7.368520 2.559790 4.514131 5.766997 5.365281 44 H 4.108722 2.313055 6.128138 3.364916 2.072396 45 H 3.472758 3.844692 6.735627 2.717703 2.046490 46 H 4.221838 4.646608 5.538205 2.604089 5.144194 47 H 3.518534 4.379312 6.626863 3.933271 5.938440 48 H 4.646061 3.475189 4.927547 3.337894 5.216116 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428666 6.389664 0.000000 9 N 9.081717 11.159579 7.616892 0.000000 10 C 1.321598 1.358164 5.709030 9.847504 0.000000 11 C 2.203397 1.322046 5.621563 11.238999 2.086615 12 C 2.430499 3.595007 3.343634 9.958966 3.466765 13 C 3.268442 4.342373 2.936232 9.932569 4.233661 14 C 4.599308 5.839092 2.466975 10.019212 5.691045 15 C 5.704443 6.833317 3.156331 10.327289 6.707236 16 C 4.710473 6.397715 1.304290 8.879953 5.968031 17 C 5.996139 8.001305 2.305012 7.760185 7.316606 18 C 5.206865 7.320616 1.376171 6.856121 6.511074 19 C 8.152240 10.289591 6.471217 1.163350 9.004922 20 C 5.574346 7.804102 2.454857 5.389468 6.796820 21 C 6.461372 8.718356 3.724413 4.831537 7.647349 22 C 7.174234 9.428694 4.867733 3.509043 8.249717 23 C 7.105841 9.309481 5.075064 2.592283 8.080118 24 C 6.307323 8.456487 4.238821 3.509303 7.275919 25 C 5.491191 7.665078 2.858260 4.832205 6.594032 26 C 3.957205 4.230318 4.394356 11.253175 4.541248 27 C 4.285957 4.257664 5.157054 11.402378 4.592380 28 C 5.350071 4.781170 6.511975 12.711336 5.402360 29 C 6.050711 5.253998 7.185975 13.809657 6.094428 30 C 5.822873 5.227442 6.663072 13.695304 6.055187 31 C 4.846012 4.735331 5.331353 12.482861 5.328986 32 H 2.100625 2.150666 6.334713 9.547769 1.081667 33 H 3.230928 2.150416 6.103812 12.181868 3.146738 34 H 3.243108 4.991751 1.871848 8.084180 4.357719 35 H 5.084459 6.085148 3.317763 10.924888 6.118964 36 H 6.860068 8.892984 3.349007 7.722102 8.169889 37 H 6.823522 9.041579 4.066009 5.637484 8.039322 38 H 7.994597 10.235027 5.828124 3.490093 9.041255 39 H 6.579904 8.606221 4.881066 3.490953 7.420777 40 H 5.109680 7.161931 2.511448 5.648264 6.180003 41 H 4.072227 4.329050 4.902318 10.586744 4.387567 42 H 6.987858 5.959530 8.262292 14.807530 6.901857 43 H 6.627985 5.917324 7.425745 14.614053 6.839262 44 H 3.262673 3.967542 4.052634 10.891570 4.125049 45 H 2.527346 4.201093 2.745516 9.134496 3.762613 46 H 5.591156 6.853119 2.959131 9.580198 6.575815 47 H 6.617724 7.836886 3.472849 10.541534 7.685004 48 H 6.028972 6.810029 4.157518 11.270947 6.880155 11 12 13 14 15 11 C 0.000000 12 C 2.515771 0.000000 13 C 3.324611 1.554222 0.000000 14 C 4.741727 2.544916 1.562860 0.000000 15 C 5.811132 3.913762 2.553552 1.532997 0.000000 16 C 5.413849 2.953156 2.505732 1.501884 2.481028 17 C 7.162735 4.732646 4.781306 3.914689 4.691834 18 C 6.619502 4.331710 4.226566 3.661956 4.345263 19 C 10.280794 8.883314 8.850641 8.888967 9.227993 20 C 7.321050 5.299353 5.225553 4.916098 5.463666 21 C 8.295347 6.323337 6.462116 6.129653 6.763728 22 C 9.166623 7.399352 7.522805 7.323880 7.871944 23 C 9.169358 7.597785 7.555069 7.514601 7.902865 24 C 8.297927 6.772591 6.532873 6.569562 6.831079 25 C 7.331643 5.582459 5.284238 5.209773 5.523481 26 C 3.187083 2.502827 1.520208 2.534755 3.001388 27 C 3.557516 3.558769 2.529382 3.631767 3.688120 28 C 4.185425 4.691583 3.804259 4.784189 4.697669 29 C 4.494130 5.048811 4.347020 5.135726 5.138158 30 C 4.200512 4.366727 3.844402 4.425717 4.666241 31 C 3.551869 3.092125 2.557076 3.118734 3.625089 32 H 3.131246 4.454037 5.157544 6.595832 7.552598 33 H 1.080664 2.847598 3.526517 4.801364 5.821331 34 H 4.364736 2.663509 1.921353 2.472135 3.048943 35 H 4.863026 2.745063 2.170143 1.093044 2.158205 36 H 8.081094 5.685943 5.840128 4.953267 5.697649 37 H 8.534849 6.468598 6.753681 6.299225 7.052473 38 H 9.998057 8.254022 8.482726 8.257844 8.857732 39 H 8.554623 7.242217 6.880366 7.045073 7.164547 40 H 6.798146 5.117189 4.578717 4.582190 4.735989 41 H 3.863768 3.802599 2.722958 3.875159 3.838170 42 H 5.318136 6.093958 5.431341 6.189485 6.109491 43 H 4.863884 5.049455 4.694524 5.099557 5.379637 44 H 2.727870 1.090508 2.193507 2.811140 4.225812 45 H 3.309895 1.091115 2.181701 2.753214 4.188191 46 H 5.988412 4.210903 2.772399 2.166508 1.092399 47 H 6.772865 4.711507 3.507575 2.172276 1.092945 48 H 5.768971 4.233588 2.815855 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726417 6.610154 5.692776 0.000000 20 C 3.590448 2.535615 1.466761 4.226118 0.000000 21 C 4.716931 3.032158 2.500746 3.716796 1.403203 22 C 5.971902 4.410157 3.771768 2.451250 2.424117 23 C 6.314503 5.205640 4.263853 1.428932 2.797186 24 C 5.532191 4.942881 3.760029 2.451195 2.424734 25 C 4.148584 3.760440 2.481919 3.717147 1.402993 26 C 3.850544 6.217398 5.715599 10.202034 6.705090 27 C 4.868772 7.214293 6.515893 10.419010 7.308430 28 C 6.129090 8.515550 7.875195 11.751061 8.693013 29 C 6.577131 8.977061 8.523961 12.809244 9.494925 30 C 5.864792 8.201909 7.933825 12.641622 9.044846 31 C 4.514014 6.830180 6.574586 11.406409 7.713091 32 H 6.758712 7.926876 7.031300 8.800932 7.105710 33 H 5.676863 7.564059 7.156357 11.193134 8.008729 34 H 2.412580 4.131550 3.108345 7.020826 3.706418 35 H 2.121051 4.272452 4.332268 9.781111 5.694182 36 H 3.491442 1.081058 2.215523 6.611647 2.942265 37 H 4.824481 2.746877 2.727973 4.584402 2.163215 38 H 6.862378 5.077624 4.648240 2.673125 3.409001 39 H 6.175215 5.882386 4.631249 2.673440 3.409764 40 H 3.766962 4.026885 2.681388 4.593311 2.152999 41 H 4.889190 7.110242 6.236237 9.646787 6.839686 42 H 7.644923 10.048579 9.603925 13.824364 10.567540 43 H 6.510093 8.765734 8.639060 13.542079 9.826076 44 H 3.359282 5.080071 4.953190 9.799767 6.063419 45 H 2.559115 3.872558 3.486216 8.044694 4.415632 46 H 2.756284 4.797750 4.168790 8.517911 5.050193 47 H 2.702929 4.532656 4.420973 9.432972 5.596819 48 H 3.435155 5.726835 5.396879 10.189253 6.502775 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411228 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418744 2.793043 2.410856 1.386604 0.000000 26 C 7.967987 8.999651 8.949175 7.849380 6.649521 27 C 8.626958 9.520555 9.268555 8.057345 6.989096 28 C 10.013256 10.904857 10.627427 9.395429 8.354277 29 C 10.780197 11.772935 11.622211 10.443994 9.319449 30 C 10.267472 11.363572 11.376843 10.291301 9.073633 31 C 8.911910 10.034661 10.110750 9.076572 7.823963 32 H 7.865403 8.297435 8.020962 7.270785 6.783040 33 H 9.012779 9.970632 10.030385 9.139825 8.091140 34 H 5.029815 5.920536 5.767950 4.661170 3.470779 35 H 6.797961 8.064105 8.383658 7.524501 6.151326 36 H 2.940040 4.261534 5.278863 5.290435 4.290543 37 H 1.085433 2.135515 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395891 2.144949 1.084694 41 H 8.174263 8.951530 8.567817 7.305547 6.341021 42 H 11.858763 12.839039 12.658811 11.460782 10.359793 43 H 11.003329 12.152308 12.248385 11.207894 9.956656 44 H 7.009006 8.164338 8.484998 7.726767 6.498024 45 H 5.334401 6.431929 6.740067 6.042488 4.861841 46 H 6.414692 7.393626 7.255646 6.089203 4.861881 47 H 6.811094 7.960418 8.092338 7.110077 5.798258 48 H 7.818068 8.910434 8.888897 7.764429 6.488270 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507302 5.412236 6.187559 6.972859 7.047380 33 H 3.029388 3.508765 3.876218 3.858891 3.416965 34 H 3.192586 3.612349 4.998958 5.878806 5.632093 35 H 2.761867 4.048079 5.009122 5.062322 4.101983 36 H 7.271817 8.289962 9.586954 10.019029 9.199577 37 H 8.272382 9.073400 10.446785 11.099649 10.461965 38 H 9.975275 10.539604 11.924896 12.764254 12.310595 39 H 8.075237 8.096804 9.378957 10.520003 10.510140 40 H 5.840274 6.067356 7.410382 8.422108 8.265117 41 H 2.147221 1.082981 2.149436 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383489 2.165420 1.084906 44 H 2.739432 3.977599 4.907968 4.960374 4.030947 45 H 3.453174 4.465100 5.683948 6.108622 5.413811 46 H 3.330031 3.685483 4.786070 5.491226 5.257721 47 H 4.009205 4.748950 5.679603 6.002458 5.433543 48 H 2.665090 3.207620 3.966934 4.283525 3.885931 31 32 33 34 35 31 C 0.000000 32 H 6.363737 0.000000 33 H 2.966028 4.162851 0.000000 34 H 4.428285 4.985620 4.936288 0.000000 35 H 2.822196 7.099962 4.713788 3.478325 0.000000 36 H 7.829358 8.731975 8.488244 5.171442 5.219357 37 H 9.082512 8.325793 9.186898 5.558702 6.815448 38 H 10.966892 9.046348 10.806851 6.942800 8.936770 39 H 9.374273 7.323883 9.421098 4.961521 8.060666 40 H 7.073756 6.435721 7.515764 2.703022 5.604240 41 H 3.371248 5.057628 4.094038 3.176229 4.531425 42 H 3.392061 7.729959 4.620944 6.934221 6.071507 43 H 2.137773 7.851822 3.940331 6.552802 4.572823 44 H 2.797359 5.163321 2.684262 3.641852 2.564918 45 H 4.096417 4.613588 3.793031 2.552822 3.055635 46 H 4.260104 7.310225 6.158644 2.615574 3.063796 47 H 4.433335 8.529889 6.745860 3.862379 2.517328 48 H 3.079621 7.765005 5.621520 3.717260 2.482363 36 37 38 39 40 36 H 0.000000 37 H 2.324836 0.000000 38 H 4.726958 2.462524 0.000000 39 H 6.304214 4.963924 4.307899 0.000000 40 H 4.757367 4.302272 4.962781 2.477740 0.000000 41 H 8.185447 8.732013 9.991593 7.243189 5.377416 42 H 11.087162 12.184172 13.834842 11.494558 9.442826 43 H 9.714940 11.114619 13.068628 11.478506 9.188221 44 H 5.965981 7.011616 8.965306 8.253383 6.074661 45 H 4.771316 5.428355 7.243991 6.627360 4.575184 46 H 5.813986 6.860844 8.424719 6.308661 3.967756 47 H 5.432679 7.011826 8.900459 7.515370 5.117025 48 H 6.732072 8.111632 9.907423 8.018047 5.634611 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465628 5.956989 4.509843 0.000000 45 H 4.539661 7.164250 6.067673 1.773164 0.000000 46 H 3.523830 6.455139 6.092752 4.758796 4.400551 47 H 4.916971 6.925703 6.014404 4.911381 4.844923 48 H 3.563081 5.188407 4.586174 4.420203 4.745670 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327056 0.0737501 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8657968334 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8113903966 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= -0.000029 -0.000008 0.000013 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1628. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3607 146. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 200. Iteration 1 A^-1*A deviation from orthogonality is 3.07D-15 for 2836 2429. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000189 -0.000003055 -0.000001872 2 9 -0.000000316 -0.000001664 -0.000000953 3 9 0.000002275 0.000002611 0.000001181 4 8 0.000000681 0.000000729 0.000000138 5 7 -0.000002167 0.000001036 0.000000570 6 7 -0.000001896 0.000001411 0.000001361 7 7 -0.000002899 0.000002072 0.000001723 8 7 0.000000235 -0.000000816 -0.000000651 9 7 0.000000048 0.000002020 0.000001145 10 6 -0.000002683 0.000002186 0.000002197 11 6 -0.000002552 0.000001133 0.000001346 12 6 -0.000001525 -0.000000696 -0.000000143 13 6 0.000000267 0.000000013 -0.000000246 14 6 0.000000741 -0.000001374 -0.000000866 15 6 0.000002329 -0.000000955 -0.000000968 16 6 0.000000393 -0.000001720 -0.000001186 17 6 -0.000000497 -0.000002451 -0.000001702 18 6 0.000000135 -0.000001474 -0.000000763 19 6 0.000000195 0.000001361 0.000000950 20 6 0.000000049 -0.000000686 -0.000000297 21 6 -0.000000717 -0.000000989 -0.000000768 22 6 -0.000000357 -0.000000513 -0.000000207 23 6 -0.000000161 0.000000802 0.000000498 24 6 0.000000745 0.000001098 0.000000587 25 6 0.000000754 0.000000358 0.000000165 26 6 0.000000403 0.000000201 0.000000070 27 6 0.000001364 0.000001261 0.000000459 28 6 0.000001155 0.000001590 0.000001084 29 6 0.000001239 0.000000887 0.000000204 30 6 0.000000583 -0.000000250 -0.000000276 31 6 -0.000000151 -0.000000510 -0.000000143 32 1 -0.000002967 0.000003097 0.000002457 33 1 -0.000002265 0.000000715 0.000000906 34 1 0.000000626 0.000000275 0.000000451 35 1 0.000000304 -0.000001929 -0.000001359 36 1 -0.000000606 -0.000003172 -0.000001829 37 1 -0.000001305 -0.000001842 -0.000000958 38 1 -0.000001219 -0.000000662 -0.000000221 39 1 0.000001357 0.000001905 0.000001007 40 1 0.000001308 0.000000704 0.000000175 41 1 0.000001419 0.000001864 0.000000896 42 1 0.000001339 0.000001145 0.000000515 43 1 0.000000116 -0.000000813 -0.000000549 44 1 -0.000001884 -0.000000965 -0.000000488 45 1 -0.000001716 -0.000000538 -0.000000015 46 1 0.000002704 -0.000000441 -0.000000771 47 1 0.000002702 -0.000001991 -0.000001748 48 1 0.000002603 -0.000000969 -0.000001103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003172 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 0.000000365 RMS 0.000000079 Search for a local minimum. Step number 80 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 80 DE= -1.05D-11 DEPred=-1.72D-11 R= 6.07D-01 Trust test= 6.07D-01 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00232 0.00304 0.00324 0.00465 0.00681 Eigenvalues --- 0.00876 0.00970 0.01510 0.01618 0.01656 Eigenvalues --- 0.01812 0.01903 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02157 0.02171 0.02181 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02242 0.02289 0.02314 0.02433 Eigenvalues --- 0.02494 0.02629 0.02982 0.03392 0.04684 Eigenvalues --- 0.04812 0.04906 0.05257 0.05517 0.05556 Eigenvalues --- 0.05637 0.06062 0.06233 0.06714 0.07264 Eigenvalues --- 0.07345 0.08461 0.08504 0.09361 0.12731 Eigenvalues --- 0.15045 0.15709 0.15811 0.15916 0.15988 Eigenvalues --- 0.15999 0.16002 0.16005 0.16009 0.16019 Eigenvalues --- 0.16037 0.16108 0.16166 0.17010 0.18561 Eigenvalues --- 0.19300 0.20675 0.21380 0.22014 0.22180 Eigenvalues --- 0.22622 0.22967 0.23405 0.23727 0.23990 Eigenvalues --- 0.24398 0.24738 0.24964 0.25001 0.25084 Eigenvalues --- 0.25250 0.25522 0.25836 0.26056 0.27574 Eigenvalues --- 0.28011 0.29308 0.29779 0.30277 0.30633 Eigenvalues --- 0.31944 0.33735 0.34390 0.34464 0.34590 Eigenvalues --- 0.34607 0.34839 0.34895 0.34980 0.35302 Eigenvalues --- 0.35366 0.35390 0.35422 0.35431 0.35458 Eigenvalues --- 0.35659 0.35920 0.36046 0.36755 0.37227 Eigenvalues --- 0.41018 0.41438 0.42126 0.42306 0.42935 Eigenvalues --- 0.43039 0.43758 0.45377 0.46330 0.46567 Eigenvalues --- 0.46822 0.47015 0.47214 0.47335 0.47795 Eigenvalues --- 0.48253 0.48408 0.49554 0.51898 0.52273 Eigenvalues --- 0.53303 0.54215 0.54909 0.56156 0.59498 Eigenvalues --- 0.63896 0.67604 1.25946 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-9.04233439D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32382544D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003405 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 0.00000 0.00000 -0.00000 -0.00000 3.27922 R2 3.24077 -0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R4 2.54428 0.00000 0.00000 0.00000 0.00000 2.54429 R5 2.65515 0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.84976 0.00000 0.00000 0.00000 0.00000 1.84976 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54119 -0.00000 0.00000 -0.00000 -0.00000 2.54119 R9 2.72580 0.00000 0.00000 0.00000 0.00000 2.72580 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49830 -0.00000 0.00000 -0.00000 -0.00000 2.49830 R13 2.46475 -0.00000 0.00000 0.00000 0.00000 2.46475 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70029 -0.00000 0.00000 0.00000 0.00000 2.70029 R33 2.65167 -0.00000 0.00000 -0.00000 -0.00000 2.65167 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65140 -0.00000 0.00000 -0.00000 -0.00000 2.65140 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64971 -0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 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 1.56443 -0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85047 0.00000 0.00000 0.00000 0.00000 1.85047 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11243 0.00000 0.00000 0.00000 0.00000 2.11243 A5 2.25108 -0.00000 0.00000 -0.00000 -0.00000 2.25108 A6 1.78642 0.00000 0.00000 0.00000 0.00000 1.78642 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96125 0.00000 0.00000 -0.00000 -0.00000 1.96125 A9 2.01067 -0.00000 0.00000 -0.00000 -0.00000 2.01067 A10 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15103 -0.00000 0.00000 -0.00000 -0.00000 2.15103 A12 1.92756 0.00000 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 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90268 -0.00000 0.00000 -0.00000 -0.00000 1.90267 A17 1.86640 -0.00000 0.00000 0.00000 0.00000 1.86640 A18 1.93475 -0.00000 0.00000 -0.00000 -0.00000 1.93475 A19 1.91787 -0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89779 0.00000 0.00000 0.00000 0.00000 1.89779 A21 1.91674 0.00000 0.00000 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2.09348 A59 2.09722 0.00000 0.00000 0.00000 0.00000 2.09722 A60 2.08824 0.00000 0.00000 -0.00000 -0.00000 2.08824 A61 2.09302 -0.00000 0.00000 -0.00000 -0.00000 2.09302 A62 2.10192 0.00000 0.00000 0.00000 0.00000 2.10192 A63 2.10717 -0.00000 0.00000 -0.00000 -0.00000 2.10717 A64 2.08254 -0.00000 0.00000 -0.00000 -0.00000 2.08253 A65 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A66 2.10013 0.00000 0.00000 -0.00000 -0.00000 2.10013 A67 2.13671 -0.00000 0.00000 -0.00000 -0.00000 2.13671 A68 2.04572 0.00000 0.00000 0.00000 0.00000 2.04572 A69 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A70 2.08747 0.00000 0.00000 0.00000 0.00000 2.08747 A71 2.10189 0.00000 0.00000 0.00000 0.00000 2.10189 A72 2.07048 -0.00000 0.00000 0.00000 0.00000 2.07048 A73 2.07697 -0.00000 0.00000 -0.00000 -0.00000 2.07697 A74 2.13573 0.00000 0.00000 0.00000 0.00000 2.13573 A75 2.06327 -0.00000 0.00000 -0.00000 -0.00000 2.06327 A76 2.10042 0.00000 0.00000 0.00000 0.00000 2.10042 A77 2.11950 0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.00100 D104 3.13693 -0.00000 0.00000 -0.00000 -0.00000 3.13693 D105 -0.02773 -0.00000 0.00000 -0.00000 -0.00000 -0.02773 D106 3.10241 -0.00000 0.00000 -0.00000 -0.00000 3.10241 D107 -3.13142 0.00000 0.00000 0.00000 0.00000 -3.13141 D108 -0.00128 -0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.13922 -0.00000 0.00000 -0.00000 -0.00000 3.13922 D110 0.00005 -0.00000 0.00000 0.00000 0.00000 0.00005 D111 0.00334 -0.00000 0.00000 -0.00000 -0.00000 0.00334 D112 -3.13584 0.00000 0.00000 0.00000 0.00000 -3.13584 D113 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D114 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D115 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 D116 3.14016 -0.00000 0.00000 0.00000 0.00000 3.14016 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D120 0.00010 0.00000 0.00000 -0.00000 -0.00000 0.00010 D121 3.13079 -0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000201 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.844871D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995440 7.984301 6.706314 2 9 0 -2.014304 10.796734 2.824211 3 9 0 2.463738 9.476362 0.054278 4 8 0 1.049216 8.394195 4.507367 5 7 0 1.083033 11.160036 5.095511 6 7 0 2.108695 10.875574 5.924545 7 7 0 2.700854 12.490053 4.453930 8 7 0 -0.529430 7.361496 6.476602 9 7 0 3.814984 4.264226 11.912592 10 6 0 3.051099 11.699993 5.501662 11 6 0 1.454062 12.115001 4.224476 12 6 0 -0.144470 10.404107 5.144607 13 6 0 -0.084089 9.167660 4.204841 14 6 0 -1.387652 8.322016 4.372603 15 6 0 -1.376622 7.099752 3.447386 16 6 0 -1.519682 7.874236 5.800089 17 6 0 -2.201414 7.296722 8.061960 18 6 0 -0.888167 7.035721 7.764634 19 6 0 3.016085 4.736450 11.211059 20 6 0 0.111763 6.450624 8.664182 21 6 0 -0.089851 6.417315 10.052425 22 6 0 0.857274 5.852859 10.892012 23 6 0 2.034527 5.316017 10.349379 24 6 0 2.251844 5.351018 8.964596 25 6 0 1.295140 5.914782 8.134200 26 6 0 0.062858 9.644520 2.768860 27 6 0 1.203650 9.323511 2.033388 28 6 0 1.350571 9.800496 0.738770 29 6 0 0.394178 10.599688 0.128429 30 6 0 -0.749345 10.926288 0.851621 31 6 0 -0.894016 10.448220 2.145031 32 1 0 4.024361 11.736138 5.972253 33 1 0 0.792778 12.501748 3.462266 34 1 0 0.850016 7.941963 5.352325 35 1 0 -2.242498 8.956740 4.125400 36 1 0 -2.739545 7.104416 8.979630 37 1 0 -0.985666 6.851889 10.484657 38 1 0 0.697497 5.832432 11.965097 39 1 0 3.163805 4.934616 8.549070 40 1 0 1.454548 5.937024 7.061513 41 1 0 1.972609 8.706132 2.481041 42 1 0 0.543387 10.955662 -0.885226 43 1 0 -1.529823 11.547839 0.425536 44 1 0 -0.974928 11.057087 4.874121 45 1 0 -0.276427 10.078950 6.177754 46 1 0 -0.498366 6.482900 3.651090 47 1 0 -2.273725 6.494755 3.601386 48 1 0 -1.346466 7.412746 2.400483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893171 0.000000 3 F 8.733754 5.428514 0.000000 4 O 4.621971 4.241504 4.796037 0.000000 5 N 5.414233 3.858016 5.491369 2.827885 0.000000 6 N 5.918007 5.159205 6.045154 3.047644 1.349147 7 N 7.604131 5.268399 5.338118 4.416653 2.190415 8 N 2.553793 5.229309 7.394456 2.726991 4.351593 9 N 9.344847 12.619545 13.023512 8.918715 10.074143 10 C 7.198484 5.800252 5.912996 3.990546 2.080815 11 C 6.558983 3.965870 5.037104 3.753442 1.344738 12 C 4.052459 3.005773 5.794386 2.422954 1.442430 13 C 4.016674 2.878498 4.879949 1.405044 2.474880 14 C 2.853987 2.985705 5.900310 2.441658 3.831611 15 C 3.744811 3.802980 5.648879 2.946834 5.025150 16 C 1.735287 4.200177 7.172781 2.922451 4.250534 17 C 1.714940 6.302309 9.520370 4.940259 5.874743 18 C 2.541740 6.310402 8.754518 4.026001 5.293375 19 C 8.184113 11.505263 12.134481 7.885884 9.077394 20 C 3.979965 7.583805 9.424295 4.683524 5.988100 21 C 4.700463 8.667751 10.762971 5.996098 6.959889 22 C 6.075074 9.888239 11.539801 6.874513 7.862348 23 C 6.759602 10.151819 11.112237 6.676460 7.915871 24 C 6.290311 9.249874 9.821260 5.529388 7.076767 25 C 4.973012 7.936111 8.907055 4.400214 6.065584 26 C 5.254813 2.375976 3.627872 2.357673 2.958184 27 C 6.423556 3.626432 2.351183 2.647273 3.572670 28 C 7.602497 4.082148 1.346378 4.033711 4.571774 29 C 7.848460 3.620339 2.355936 4.946552 5.045832 30 C 6.926591 2.346917 3.614131 4.796957 4.628483 31 C 5.593942 1.355652 4.073115 3.684536 3.622256 32 H 7.993293 6.874455 6.524153 4.708075 3.122816 33 H 6.729173 3.345728 4.853808 4.246174 2.133525 34 H 4.077083 4.769214 5.746981 0.978850 3.236703 35 H 2.858964 2.265114 6.244414 3.361210 4.105458 36 H 2.451050 7.214455 10.600104 6.001614 6.793124 37 H 4.426898 8.677691 11.295091 6.499804 7.202954 38 H 6.776661 10.749602 12.580360 7.893293 8.701909 39 H 7.115661 9.692845 9.658108 5.724992 7.417043 40 H 4.911202 7.321505 7.914969 3.567303 5.593125 41 H 6.561667 4.514848 2.592999 2.248546 3.694380 42 H 8.887281 4.508544 2.599758 5.991414 6.008511 43 H 7.368514 2.559790 4.514131 5.766997 5.365266 44 H 4.108700 2.313053 6.128132 3.364916 2.072394 45 H 3.472746 3.844694 6.735620 2.717705 2.046492 46 H 4.221845 4.646607 5.538225 2.604087 5.144198 47 H 3.518551 4.379306 6.626878 3.933269 5.938441 48 H 4.646070 3.475188 4.927560 3.337887 5.216112 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428681 6.389683 0.000000 9 N 9.081743 11.159622 7.616889 0.000000 10 C 1.321598 1.358164 5.709050 9.847547 0.000000 11 C 2.203397 1.322046 5.621577 11.239028 2.086615 12 C 2.430501 3.595007 3.343634 9.958968 3.466766 13 C 3.268433 4.342379 2.936232 9.932566 4.233658 14 C 4.599307 5.839095 2.466973 10.019208 5.691046 15 C 5.704436 6.833323 3.156326 10.327280 6.707234 16 C 4.710481 6.397721 1.304290 8.879951 5.968040 17 C 5.996145 8.001300 2.305012 7.760184 7.316611 18 C 5.206878 7.320626 1.376170 6.856120 6.511089 19 C 8.152266 10.289632 6.471215 1.163350 9.004964 20 C 5.574364 7.804123 2.454857 5.389467 6.796845 21 C 6.461352 8.718333 3.724408 4.831537 7.647332 22 C 7.174221 9.428682 4.867728 3.509044 8.249710 23 C 7.105866 9.309517 5.075062 2.592283 8.080156 24 C 6.307387 8.456569 4.238823 3.509302 7.276002 25 C 5.491257 7.665156 2.858263 4.832204 6.594112 26 C 3.957182 4.230312 4.394356 11.253171 4.541229 27 C 4.285920 4.257656 5.157056 11.402373 4.592348 28 C 5.350029 4.781151 6.511978 12.711331 5.402317 29 C 6.050673 5.253970 7.185976 13.809652 6.094386 30 C 5.822845 5.227415 6.663072 13.695301 6.055153 31 C 4.845992 4.735313 5.331351 12.482858 5.328963 32 H 2.100625 2.150666 6.334736 9.547824 1.081667 33 H 3.230928 2.150416 6.103823 12.181893 3.146738 34 H 3.243113 4.991777 1.871848 8.084176 4.357735 35 H 5.084459 6.085143 3.317764 10.924886 6.118962 36 H 6.860073 8.892974 3.349006 7.722098 8.169892 37 H 6.823469 9.041515 4.066000 5.637486 8.039267 38 H 7.994562 10.234989 5.828118 3.490093 9.041222 39 H 6.579998 8.606342 4.881071 3.490951 7.420897 40 H 5.109783 7.162051 2.511456 5.648263 6.180123 41 H 4.072189 4.329052 4.902322 10.586739 4.387539 42 H 6.987817 5.959498 8.262293 14.807526 6.901811 43 H 6.627960 5.917293 7.425743 14.614050 6.839229 44 H 3.262678 3.967535 4.052630 10.891570 4.125049 45 H 2.527356 4.201094 2.745520 9.134497 3.762620 46 H 5.591149 6.853134 2.959124 9.580184 6.575817 47 H 6.617722 7.836891 3.472848 10.541527 7.685004 48 H 6.028957 6.810029 4.157514 11.270934 6.880143 11 12 13 14 15 11 C 0.000000 12 C 2.515770 0.000000 13 C 3.324622 1.554222 0.000000 14 C 4.741731 2.544915 1.562861 0.000000 15 C 5.811141 3.913760 2.553551 1.532996 0.000000 16 C 5.413851 2.953153 2.505731 1.501884 2.481028 17 C 7.162722 4.732632 4.781300 3.914689 4.691840 18 C 6.619504 4.331703 4.226562 3.661955 4.345263 19 C 10.280821 8.883315 8.850638 8.888963 9.227984 20 C 7.321060 5.299349 5.225549 4.916097 5.463663 21 C 8.295316 6.323304 6.462095 6.129645 6.763730 22 C 9.166603 7.399326 7.522787 7.323874 7.871944 23 C 9.169381 7.597785 7.555066 7.514598 7.902857 24 C 8.297992 6.772618 6.532887 6.569564 6.831065 25 C 7.331706 5.582489 5.284255 5.209776 5.523468 26 C 3.187090 2.502824 1.520208 2.534756 3.001391 27 C 3.557526 3.558763 2.529382 3.631772 3.688130 28 C 4.185426 4.691577 3.804258 4.784194 4.697681 29 C 4.494122 5.048805 4.347020 5.135730 5.138167 30 C 4.200499 4.366723 3.844402 4.425718 4.666246 31 C 3.551862 3.092123 2.557076 3.118734 3.625090 32 H 3.131246 4.454039 5.157537 6.595832 7.552593 33 H 1.080664 2.847596 3.526536 4.801369 5.821347 34 H 4.364763 2.663513 1.921355 2.472135 3.048939 35 H 4.863021 2.745063 2.170144 1.093044 2.158205 36 H 8.081075 5.685928 5.840122 4.953268 5.697658 37 H 8.534781 6.468540 6.753645 6.299212 7.052480 38 H 9.998013 8.253982 8.482700 8.257835 8.857735 39 H 8.554721 7.242264 6.880392 7.045078 7.164529 40 H 6.798248 5.117247 4.578754 4.582197 4.735966 41 H 3.863787 3.802594 2.722958 3.875165 3.838181 42 H 5.318125 6.093951 5.431341 6.189489 6.109501 43 H 4.863866 5.049451 4.694523 5.099557 5.379640 44 H 2.727858 1.090508 2.193505 2.811134 4.225805 45 H 3.309892 1.091115 2.181703 2.753218 4.188193 46 H 5.988431 4.210902 2.772400 2.166508 1.092399 47 H 6.772872 4.711506 3.507575 2.172276 1.092945 48 H 5.768978 4.233586 2.815853 2.172032 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726415 6.610152 5.692775 0.000000 20 C 3.590448 2.535614 1.466761 4.226117 0.000000 21 C 4.716927 3.032162 2.500745 3.716797 1.403202 22 C 5.971899 4.410160 3.771767 2.451249 2.424116 23 C 6.314501 5.205638 4.263851 1.428933 2.797184 24 C 5.532192 4.942876 3.760028 2.451194 2.424733 25 C 4.148585 3.760435 2.481918 3.717146 1.402993 26 C 3.850544 6.217394 5.715596 10.202031 6.705087 27 C 4.868775 7.214292 6.515893 10.419007 7.308429 28 C 6.129093 8.515550 7.875195 11.751057 8.693012 29 C 6.577132 8.977059 8.523960 12.809241 9.494924 30 C 5.864791 8.201904 7.933822 12.641619 9.044843 31 C 4.514012 6.830174 6.574582 11.406406 7.713087 32 H 6.758723 7.926889 7.031322 8.800985 7.105742 33 H 5.676861 7.564037 7.156353 11.193156 8.008734 34 H 2.412581 4.131546 3.108341 7.020822 3.706414 35 H 2.121051 4.272452 4.332268 9.781109 5.694181 36 H 3.491443 1.081058 2.215521 6.611642 2.942262 37 H 4.824474 2.746886 2.727972 4.584403 2.163214 38 H 6.862374 5.077629 4.648240 2.673125 3.409001 39 H 6.175218 5.882380 4.631248 2.673439 3.409764 40 H 3.766965 4.026876 2.681385 4.593311 2.152999 41 H 4.889194 7.110243 6.236238 9.646784 6.839686 42 H 7.644925 10.048577 9.603924 13.824361 10.567538 43 H 6.510090 8.765728 8.639056 13.542076 9.826073 44 H 3.359273 5.080052 4.953178 9.799767 6.063412 45 H 2.559116 3.872544 3.486210 8.044695 4.415628 46 H 2.756283 4.797754 4.168788 8.517898 5.050187 47 H 2.702933 4.532670 4.420978 9.432966 5.596821 48 H 3.435156 5.726841 5.396878 10.189242 6.502771 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411227 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967967 8.999633 8.949172 7.849393 6.649537 27 C 8.626939 9.520537 9.268553 8.057361 6.989114 28 C 10.013236 10.904839 10.627424 9.395444 8.354295 29 C 10.780178 11.772917 11.622209 10.444009 9.319466 30 C 10.267452 11.363554 11.376840 10.291314 9.073647 31 C 8.911889 10.034643 10.110747 9.076585 7.823977 32 H 7.865394 8.297436 8.021011 7.270880 6.783130 33 H 9.012744 9.970608 10.030403 9.139883 8.091197 34 H 5.029795 5.920519 5.767946 4.661183 3.470796 35 H 6.797955 8.064099 8.383657 7.524504 6.151331 36 H 2.940047 4.261538 5.278858 5.290425 4.290532 37 H 1.085433 2.135516 3.390983 3.878747 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144950 1.084695 41 H 8.174245 8.951513 8.567815 7.305564 6.341042 42 H 11.858743 12.839021 12.658809 11.460797 10.359810 43 H 11.003308 12.152290 12.248381 11.207906 9.956669 44 H 7.008972 8.164311 8.484996 7.726790 6.498048 45 H 5.334366 6.431902 6.740067 6.042516 4.861873 46 H 6.414692 7.393624 7.255635 6.089184 4.861862 47 H 6.811110 7.960429 8.092334 7.110059 5.798239 48 H 7.818067 8.910431 8.888887 7.764415 6.488258 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507277 5.412194 6.187505 6.972807 7.047340 33 H 3.029414 3.508804 3.876252 3.858910 3.416970 34 H 3.192587 3.612351 4.998959 5.878808 5.632095 35 H 2.761867 4.048082 5.009125 5.062323 4.101982 36 H 7.271813 8.289961 9.586953 10.019027 9.199572 37 H 8.272347 9.073366 10.446751 11.099614 10.461929 38 H 9.975248 10.539577 11.924868 12.764225 12.310568 39 H 8.075265 8.096834 9.378987 10.520032 10.510166 40 H 5.840309 6.067396 7.410419 8.422142 8.265148 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383488 2.165420 1.084906 44 H 2.739429 3.977594 4.907962 4.960369 4.030943 45 H 3.453173 4.465096 5.683943 6.108618 5.413808 46 H 3.330037 3.685497 4.786086 5.491240 5.257729 47 H 4.009207 4.748959 5.679614 6.002467 5.433546 48 H 2.665092 3.207627 3.966945 4.283535 3.885937 31 32 33 34 35 31 C 0.000000 32 H 6.363710 0.000000 33 H 2.966035 4.162851 0.000000 34 H 4.428285 4.985634 4.936319 0.000000 35 H 2.822194 7.099961 4.713781 3.478327 0.000000 36 H 7.829352 8.731987 8.488215 5.171438 5.219359 37 H 9.082476 8.325746 9.186825 5.558671 6.815436 38 H 10.966865 9.046322 10.806803 6.942776 8.936762 39 H 9.374298 7.324018 9.421191 4.961546 8.060673 40 H 7.073786 6.435849 7.515859 2.703066 5.604247 41 H 3.371248 5.057588 4.094082 3.176231 4.531429 42 H 3.392062 7.729900 4.620960 6.934223 6.071509 43 H 2.137773 7.851783 3.940324 6.552803 4.572821 44 H 2.797356 5.163323 2.684244 3.641854 2.564912 45 H 4.096417 4.613598 3.793023 2.552826 3.055641 46 H 4.260108 7.310224 6.158672 2.615569 3.063796 47 H 4.433334 8.529889 6.745870 3.862377 2.517327 48 H 3.079622 7.764989 5.621539 3.717253 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324858 0.000000 38 H 4.726967 2.462526 0.000000 39 H 6.304201 4.963924 4.307898 0.000000 40 H 4.757351 4.302271 4.962781 2.477742 0.000000 41 H 8.185447 8.731981 9.991566 7.243222 5.377460 42 H 11.087160 12.184138 13.834813 11.494587 9.442860 43 H 9.714935 11.114584 13.068600 11.478531 9.188249 44 H 5.965960 7.011557 8.965265 8.253425 6.074709 45 H 4.771301 5.428293 7.243949 6.627406 4.575244 46 H 5.813992 6.860850 8.424721 6.308636 3.967725 47 H 5.432696 7.011852 8.900478 7.515341 5.116988 48 H 6.732080 8.111634 9.907422 8.018029 5.634592 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465624 5.956983 4.509839 0.000000 45 H 4.539656 7.164245 6.067672 1.773165 0.000000 46 H 3.523846 6.455154 6.092759 4.758792 4.400552 47 H 4.916982 6.925712 6.014405 4.911374 4.844928 48 H 3.563088 5.188419 4.586179 4.420197 4.745672 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327058 0.0737501 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8661084957 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8117020225 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= 0.000033 0.000009 -0.000014 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 731. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 3038 2935. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 731. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 2836 2429. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000257 -0.000003013 -0.000001809 2 9 -0.000000549 -0.000001571 -0.000000934 3 9 0.000002148 0.000002611 0.000001282 4 8 0.000000712 0.000000737 0.000000365 5 7 -0.000002190 0.000000638 0.000000991 6 7 -0.000002266 0.000001432 0.000001307 7 7 -0.000002671 0.000002150 0.000002020 8 7 0.000000388 -0.000000852 -0.000000768 9 7 0.000000101 0.000001967 0.000001222 10 6 -0.000002741 0.000002422 0.000001789 11 6 -0.000002346 0.000001015 0.000001068 12 6 -0.000001351 -0.000000262 0.000000030 13 6 -0.000000047 -0.000000197 -0.000000095 14 6 0.000000868 -0.000001170 -0.000001001 15 6 0.000002208 -0.000001189 -0.000001166 16 6 0.000000433 -0.000001752 -0.000001048 17 6 -0.000000356 -0.000002548 -0.000001569 18 6 -0.000000001 -0.000001407 -0.000000793 19 6 0.000000165 0.000001407 0.000000920 20 6 0.000000021 -0.000000647 -0.000000532 21 6 -0.000000713 -0.000001104 -0.000000502 22 6 -0.000000812 -0.000000322 -0.000000110 23 6 0.000000178 0.000000633 0.000000417 24 6 0.000000796 0.000001109 0.000000526 25 6 0.000000771 0.000000473 0.000000101 26 6 0.000000565 0.000000135 0.000000006 27 6 0.000001152 0.000001220 0.000000646 28 6 0.000001395 0.000001638 0.000000700 29 6 0.000001154 0.000000840 0.000000351 30 6 0.000000429 -0.000000235 -0.000000148 31 6 0.000000196 -0.000000504 -0.000000497 32 1 -0.000003034 0.000003042 0.000002488 33 1 -0.000002321 0.000000739 0.000000803 34 1 0.000000565 0.000000487 0.000000161 35 1 0.000000364 -0.000001983 -0.000001314 36 1 -0.000000735 -0.000003116 -0.000001900 37 1 -0.000001276 -0.000001919 -0.000000950 38 1 -0.000001236 -0.000000693 -0.000000194 39 1 0.000001394 0.000001939 0.000000975 40 1 0.000001355 0.000000693 0.000000236 41 1 0.000001464 0.000001838 0.000000929 42 1 0.000001365 0.000001138 0.000000486 43 1 0.000000154 -0.000000819 -0.000000541 44 1 -0.000001832 -0.000001031 -0.000000266 45 1 -0.000001693 -0.000000650 -0.000000131 46 1 0.000002736 -0.000000428 -0.000000749 47 1 0.000002747 -0.000001922 -0.000001717 48 1 0.000002599 -0.000000970 -0.000001083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003116 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000154 RMS 0.000000039 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= 2.36D-11 DEPred=-2.84D-11 R=-8.31D-01 Trust test=-8.31D-01 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 ITU= 0 Eigenvalues --- 0.00227 0.00281 0.00318 0.00437 0.00757 Eigenvalues --- 0.00868 0.00967 0.01518 0.01612 0.01656 Eigenvalues --- 0.01812 0.01902 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02181 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02289 0.02312 0.02434 Eigenvalues --- 0.02493 0.02606 0.02994 0.03393 0.04682 Eigenvalues --- 0.04807 0.04899 0.05259 0.05530 0.05566 Eigenvalues --- 0.05638 0.06065 0.06196 0.06745 0.07322 Eigenvalues --- 0.07357 0.08465 0.08497 0.09372 0.12757 Eigenvalues --- 0.15294 0.15695 0.15835 0.15931 0.15989 Eigenvalues --- 0.15999 0.16002 0.16004 0.16009 0.16019 Eigenvalues --- 0.16044 0.16103 0.16206 0.17137 0.18584 Eigenvalues --- 0.19311 0.20682 0.21421 0.22012 0.22116 Eigenvalues --- 0.22566 0.22968 0.23442 0.23717 0.24000 Eigenvalues --- 0.24402 0.24740 0.24966 0.24994 0.25087 Eigenvalues --- 0.25270 0.25496 0.25830 0.26075 0.27794 Eigenvalues --- 0.27953 0.29329 0.29782 0.30271 0.30645 Eigenvalues --- 0.31969 0.33721 0.34387 0.34463 0.34582 Eigenvalues --- 0.34605 0.34841 0.34903 0.34987 0.35302 Eigenvalues --- 0.35367 0.35389 0.35419 0.35432 0.35461 Eigenvalues --- 0.35660 0.35920 0.36065 0.36756 0.37208 Eigenvalues --- 0.41089 0.41433 0.42281 0.42311 0.42886 Eigenvalues --- 0.43079 0.43849 0.45377 0.46255 0.46603 Eigenvalues --- 0.46806 0.46972 0.47216 0.47375 0.47805 Eigenvalues --- 0.48278 0.48515 0.49541 0.51875 0.52330 Eigenvalues --- 0.53355 0.54265 0.54771 0.56135 0.59416 Eigenvalues --- 0.64069 0.67673 1.25966 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-2.82024458D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.26510363D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002420 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 0.00000 0.00000 0.00000 0.00000 3.27922 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R4 2.54429 0.00000 0.00000 -0.00000 -0.00000 2.54428 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.84976 -0.00000 0.00000 -0.00000 -0.00000 1.84976 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54119 0.00000 0.00000 0.00000 0.00000 2.54119 R9 2.72580 -0.00000 0.00000 -0.00000 -0.00000 2.72580 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49830 0.00000 0.00000 0.00000 0.00000 2.49830 R13 2.46475 -0.00000 0.00000 -0.00000 -0.00000 2.46475 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19841 -0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06555 -0.00000 0.00000 0.00000 0.00000 2.06555 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70029 0.00000 0.00000 -0.00000 -0.00000 2.70029 R33 2.65167 0.00000 0.00000 0.00000 0.00000 2.65167 R34 2.65127 0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65140 0.00000 0.00000 0.00000 0.00000 2.65140 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64971 0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 -0.00000 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 1.56443 0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85047 -0.00000 0.00000 -0.00000 -0.00000 1.85047 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11243 0.00000 0.00000 -0.00000 -0.00000 2.11243 A5 2.25108 0.00000 0.00000 0.00000 0.00000 2.25108 A6 1.78642 0.00000 0.00000 0.00000 0.00000 1.78642 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96125 0.00000 0.00000 0.00000 0.00000 1.96125 A9 2.01067 0.00000 0.00000 0.00000 0.00000 2.01067 A10 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A11 2.15103 -0.00000 0.00000 0.00000 0.00000 2.15103 A12 1.92756 0.00000 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 1.94258 -0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90267 0.00000 0.00000 0.00000 0.00000 1.90267 A17 1.86640 0.00000 0.00000 -0.00000 -0.00000 1.86640 A18 1.93475 0.00000 0.00000 0.00000 0.00000 1.93475 A19 1.91788 0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89779 -0.00000 0.00000 -0.00000 -0.00000 1.89779 A21 1.91674 -0.00000 0.00000 -0.00000 -0.00000 1.91674 A22 1.93029 0.00000 0.00000 0.00000 0.00000 1.93029 A23 1.87349 -0.00000 0.00000 -0.00000 -0.00000 1.87349 A24 1.91044 0.00000 0.00000 0.00000 0.00000 1.91044 A25 1.90219 0.00000 0.00000 0.00000 0.00000 1.90219 A26 1.93024 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A27 1.93973 -0.00000 0.00000 0.00000 0.00000 1.93973 A28 1.91418 0.00000 0.00000 0.00000 0.00000 1.91418 A29 1.89003 -0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91406 -0.00000 0.00000 -0.00000 -0.00000 1.91405 A31 1.90935 0.00000 0.00000 -0.00000 -0.00000 1.90935 A32 1.89583 0.00000 0.00000 -0.00000 -0.00000 1.89582 A33 1.92139 -0.00000 0.00000 -0.00000 -0.00000 1.92139 A34 1.92879 0.00000 0.00000 -0.00000 -0.00000 1.92879 A35 1.92829 0.00000 0.00000 0.00000 0.00000 1.92829 A36 1.89764 0.00000 0.00000 0.00000 0.00000 1.89764 A37 1.89452 0.00000 0.00000 0.00000 0.00000 1.89452 A38 1.89240 -0.00000 0.00000 0.00000 0.00000 1.89240 A39 1.98203 -0.00000 0.00000 -0.00000 -0.00000 1.98203 A40 2.15582 0.00000 0.00000 -0.00000 -0.00000 2.15581 A41 2.14534 -0.00000 0.00000 0.00000 0.00000 2.14534 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10815 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A44 2.24822 0.00000 0.00000 0.00000 0.00000 2.24822 A45 1.99045 -0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08372 -0.00000 0.00000 0.00000 0.00000 2.08372 A47 2.20894 0.00000 0.00000 0.00000 0.00000 2.20894 A48 2.11562 0.00000 0.00000 0.00000 0.00000 2.11562 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07813 -0.00000 0.00000 -0.00000 -0.00000 2.07813 A51 2.10696 0.00000 0.00000 0.00000 0.00000 2.10696 A52 2.09791 0.00000 0.00000 0.00000 0.00000 2.09791 A53 2.07814 -0.00000 0.00000 -0.00000 -0.00000 2.07814 A54 2.08860 0.00000 0.00000 0.00000 0.00000 2.08860 A55 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A56 2.09302 -0.00000 0.00000 -0.00000 -0.00000 2.09302 A57 2.09247 0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09348 0.00000 0.00000 0.00000 0.00000 2.09348 A59 2.09722 -0.00000 0.00000 -0.00000 -0.00000 2.09722 A60 2.08824 0.00000 0.00000 0.00000 0.00000 2.08824 A61 2.09302 -0.00000 0.00000 0.00000 0.00000 2.09302 A62 2.10192 -0.00000 0.00000 -0.00000 -0.00000 2.10192 A63 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A64 2.08253 0.00000 0.00000 0.00000 0.00000 2.08254 A65 2.09345 -0.00000 0.00000 -0.00000 -0.00000 2.09345 A66 2.10013 -0.00000 0.00000 -0.00000 -0.00000 2.10013 A67 2.13671 0.00000 0.00000 0.00000 0.00000 2.13671 A68 2.04572 -0.00000 0.00000 -0.00000 -0.00000 2.04572 A69 2.09382 -0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08747 -0.00000 0.00000 -0.00000 -0.00000 2.08747 A71 2.10189 0.00000 0.00000 -0.00000 -0.00000 2.10189 A72 2.07048 -0.00000 0.00000 -0.00000 -0.00000 2.07048 A73 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A74 2.13573 0.00000 0.00000 -0.00000 -0.00000 2.13573 A75 2.06327 -0.00000 0.00000 0.00000 0.00000 2.06327 A76 2.10042 0.00000 0.00000 -0.00000 -0.00000 2.10042 A77 2.11950 0.00000 0.00000 -0.00000 -0.00000 2.11950 A78 2.08233 0.00000 0.00000 -0.00000 -0.00000 2.08233 A79 2.11929 0.00000 0.00000 0.00000 0.00000 2.11929 A80 2.08156 -0.00000 0.00000 0.00000 0.00000 2.08156 A81 2.08326 0.00000 0.00000 -0.00000 -0.00000 2.08326 A82 2.05437 -0.00000 0.00000 -0.00000 -0.00000 2.05437 A83 2.14550 0.00000 0.00000 0.00000 0.00000 2.14550 A84 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14206 0.00000 0.00000 0.00000 0.00000 3.14206 D1 0.00074 -0.00000 0.00000 -0.00000 -0.00000 0.00074 D2 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D3 0.00746 0.00000 0.00000 0.00000 0.00000 0.00746 D4 -3.10984 0.00000 0.00000 -0.00000 -0.00000 -3.10984 D5 1.28385 0.00000 0.00000 -0.00000 -0.00000 1.28385 D6 -0.82652 -0.00000 0.00000 -0.00000 -0.00000 -0.82652 D7 -2.93370 0.00000 0.00000 -0.00000 -0.00000 -2.93370 D8 0.00848 0.00000 0.00000 0.00000 0.00000 0.00848 D9 3.06138 -0.00000 0.00000 -0.00000 -0.00000 3.06138 D10 -0.01004 -0.00000 0.00000 -0.00000 -0.00000 -0.01004 D11 3.13976 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0.00000 0.00000 0.00010 D121 3.13079 0.00000 0.00000 0.00000 0.00000 3.13079 D122 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D123 -0.00976 0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.159873D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995443 7.984297 6.706313 2 9 0 -2.014303 10.796745 2.824212 3 9 0 2.463722 9.476342 0.054267 4 8 0 1.049213 8.394199 4.507365 5 7 0 1.083042 11.160033 5.095513 6 7 0 2.108691 10.875573 5.924563 7 7 0 2.700881 12.490028 4.453933 8 7 0 -0.529431 7.361503 6.476604 9 7 0 3.814990 4.264239 11.912595 10 6 0 3.051107 11.699979 5.501679 11 6 0 1.454088 12.114982 4.224469 12 6 0 -0.144467 10.404113 5.144606 13 6 0 -0.084092 9.167665 4.204840 14 6 0 -1.387655 8.322024 4.372605 15 6 0 -1.376631 7.099760 3.447387 16 6 0 -1.519683 7.874242 5.800091 17 6 0 -2.201417 7.296716 8.061958 18 6 0 -0.888168 7.035722 7.764634 19 6 0 3.016090 4.736461 11.211061 20 6 0 0.111763 6.450626 8.664182 21 6 0 -0.089869 6.417280 10.052422 22 6 0 0.857258 5.852827 10.892009 23 6 0 2.034531 5.316025 10.349380 24 6 0 2.251866 5.351063 8.964601 25 6 0 1.295161 5.914824 8.134205 26 6 0 0.062854 9.644522 2.768857 27 6 0 1.203641 9.323504 2.033382 28 6 0 1.350559 9.800484 0.738762 29 6 0 0.394168 10.599679 0.128422 30 6 0 -0.749350 10.926288 0.851617 31 6 0 -0.894019 10.448225 2.145029 32 1 0 4.024364 11.736123 5.972281 33 1 0 0.792816 12.501725 3.462246 34 1 0 0.850014 7.941970 5.352324 35 1 0 -2.242500 8.956750 4.125406 36 1 0 -2.739550 7.104407 8.979626 37 1 0 -0.985700 6.851822 10.484653 38 1 0 0.697466 5.832371 11.965091 39 1 0 3.163842 4.934693 8.549078 40 1 0 1.454582 5.937092 7.061521 41 1 0 1.972598 8.706123 2.481034 42 1 0 0.543376 10.955649 -0.885235 43 1 0 -1.529827 11.547841 0.425533 44 1 0 -0.974922 11.057098 4.874121 45 1 0 -0.276427 10.078955 6.177752 46 1 0 -0.498375 6.482908 3.651087 47 1 0 -2.273733 6.494764 3.601391 48 1 0 -1.346480 7.412754 2.400485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893180 0.000000 3 F 8.733751 5.428514 0.000000 4 O 4.621973 4.241504 4.796036 0.000000 5 N 5.414242 3.858022 5.491380 2.827878 0.000000 6 N 5.918007 5.159212 6.045186 3.047648 1.349147 7 N 7.604140 5.268411 5.338128 4.416636 2.190415 8 N 2.553793 5.229312 7.394453 2.726991 4.351586 9 N 9.344849 12.619548 13.023513 8.918717 10.074131 10 C 7.198486 5.800262 5.913027 3.990541 2.080815 11 C 6.558997 3.965880 5.037099 3.753422 1.344739 12 C 4.052469 3.005773 5.794390 2.422952 1.442429 13 C 4.016677 2.878498 4.879949 1.405044 2.474879 14 C 2.853986 2.985708 5.900305 2.441658 3.831610 15 C 3.744804 3.802982 5.648869 2.946837 5.025149 16 C 1.735287 4.200182 7.172777 2.922451 4.250532 17 C 1.714940 6.302317 9.520368 4.940262 5.874749 18 C 2.541740 6.310407 8.754517 4.026004 5.293375 19 C 8.184114 11.505265 12.134482 7.885886 9.077382 20 C 3.979966 7.583809 9.424294 4.683526 5.988096 21 C 4.700463 8.667767 10.762983 5.996113 6.959911 22 C 6.075074 9.888252 11.539812 6.874525 7.862365 23 C 6.759604 10.151822 11.112236 6.676462 7.915862 24 C 6.290313 9.249867 9.821246 5.529377 7.076731 25 C 4.973015 7.936103 8.907040 4.400200 6.065547 26 C 5.254816 2.375976 3.627872 2.357673 2.958189 27 C 6.423556 3.626433 2.351183 2.647272 3.572678 28 C 7.602496 4.082149 1.346378 4.033710 4.571785 29 C 7.848461 3.620339 2.355936 4.946551 5.045843 30 C 6.926594 2.346916 3.614131 4.796957 4.628493 31 C 5.593947 1.355652 4.073115 3.684536 3.622264 32 H 7.993291 6.874465 6.524194 4.708074 3.122816 33 H 6.729193 3.345738 4.853781 4.246149 2.133525 34 H 4.077085 4.769214 5.746979 0.978850 3.236693 35 H 2.858964 2.265118 6.244411 3.361210 4.105459 36 H 2.451049 7.214462 10.600102 6.001617 6.793132 37 H 4.426897 8.677718 11.295113 6.499828 7.203000 38 H 6.776659 10.749622 12.580379 7.893312 8.701940 39 H 7.115663 9.692829 9.658083 5.724970 7.416987 40 H 4.911206 7.321487 7.914939 3.567269 5.593061 41 H 6.561665 4.514848 2.592999 2.248545 3.694385 42 H 8.887282 4.508544 2.599758 5.991413 6.008524 43 H 7.368519 2.559790 4.514131 5.766997 5.365276 44 H 4.108716 2.313055 6.128136 3.364916 2.072396 45 H 3.472754 3.844693 6.735624 2.717704 2.046491 46 H 4.221840 4.646607 5.538211 2.604088 5.144195 47 H 3.518539 4.379310 6.626868 3.933270 5.938440 48 H 4.646063 3.475188 4.927552 3.337892 5.216115 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428671 6.389670 0.000000 9 N 9.081725 11.159592 7.616891 0.000000 10 C 1.321598 1.358164 5.709037 9.847517 0.000000 11 C 2.203397 1.322046 5.621567 11.239008 2.086615 12 C 2.430500 3.595007 3.343634 9.958967 3.466765 13 C 3.268439 4.342374 2.936232 9.932568 4.233660 14 C 4.599307 5.839093 2.466974 10.019210 5.691045 15 C 5.704440 6.833318 3.156329 10.327287 6.707235 16 C 4.710476 6.397717 1.304290 8.879953 5.968034 17 C 5.996141 8.001304 2.305012 7.760185 7.316608 18 C 5.206870 7.320620 1.376171 6.856121 6.511079 19 C 8.152248 10.289604 6.471216 1.163350 9.004935 20 C 5.574352 7.804109 2.454857 5.389468 6.796828 21 C 6.461367 8.718351 3.724412 4.831537 7.647346 22 C 7.174231 9.428691 4.867731 3.509043 8.249716 23 C 7.105848 9.309492 5.075063 2.592283 8.080130 24 C 6.307341 8.456511 4.238822 3.509303 7.275943 25 C 5.491210 7.665101 2.858261 4.832205 6.594055 26 C 3.957198 4.230316 4.394356 11.253173 4.541242 27 C 4.285945 4.257660 5.157054 11.402375 4.592369 28 C 5.350057 4.781162 6.511976 12.711333 5.402344 29 C 6.050698 5.253987 7.185975 13.809654 6.094413 30 C 5.822864 5.227433 6.663072 13.695303 6.055175 31 C 4.846006 4.735325 5.331353 12.482860 5.328978 32 H 2.100625 2.150666 6.334721 9.547785 1.081667 33 H 3.230928 2.150416 6.103816 12.181876 3.146738 34 H 3.243109 4.991758 1.871848 8.084178 4.357723 35 H 5.084458 6.085146 3.317763 10.924887 6.118963 36 H 6.860070 8.892981 3.349007 7.722101 8.169890 37 H 6.823508 9.041562 4.066007 5.637484 8.039308 38 H 7.994588 10.235017 5.828122 3.490093 9.041247 39 H 6.579931 8.606256 4.881068 3.490953 7.420812 40 H 5.109709 7.161965 2.511450 5.648264 6.180037 41 H 4.072214 4.329049 4.902319 10.586740 4.387557 42 H 6.987844 5.959518 8.262292 14.807527 6.901841 43 H 6.627977 5.917314 7.425744 14.614052 6.839251 44 H 3.262675 3.967540 4.052633 10.891570 4.125049 45 H 2.527349 4.201094 2.745518 9.134497 3.762615 46 H 5.591154 6.853123 2.959129 9.580194 6.575815 47 H 6.617723 7.836888 3.472849 10.541532 7.685004 48 H 6.028968 6.810029 4.157517 11.270943 6.880151 11 12 13 14 15 11 C 0.000000 12 C 2.515771 0.000000 13 C 3.324614 1.554222 0.000000 14 C 4.741728 2.544916 1.562860 0.000000 15 C 5.811134 3.913761 2.553552 1.532997 0.000000 16 C 5.413850 2.953155 2.505731 1.501884 2.481028 17 C 7.162732 4.732642 4.781304 3.914689 4.691836 18 C 6.619503 4.331708 4.226565 3.661956 4.345263 19 C 10.280802 8.883314 8.850640 8.888966 9.227991 20 C 7.321053 5.299352 5.225552 4.916098 5.463665 21 C 8.295339 6.323328 6.462110 6.129651 6.763728 22 C 9.166618 7.399345 7.522800 7.323879 7.871944 23 C 9.169365 7.597785 7.555068 7.514600 7.902862 24 C 8.297946 6.772599 6.532877 6.569563 6.831075 25 C 7.331661 5.582468 5.284242 5.209774 5.523477 26 C 3.187085 2.502826 1.520208 2.534755 3.001389 27 C 3.557518 3.558767 2.529382 3.631769 3.688124 28 C 4.185424 4.691581 3.804259 4.784191 4.697673 29 C 4.494127 5.048809 4.347020 5.135728 5.138161 30 C 4.200507 4.366726 3.844402 4.425718 4.666243 31 C 3.551867 3.092125 2.557076 3.118734 3.625089 32 H 3.131246 4.454038 5.157541 6.595831 7.552596 33 H 1.080664 2.847597 3.526523 4.801365 5.821336 34 H 4.364744 2.663510 1.921354 2.472135 3.048943 35 H 4.863025 2.745063 2.170143 1.093044 2.158205 36 H 8.081088 5.685939 5.840126 4.953267 5.697652 37 H 8.534830 6.468582 6.753671 6.299221 7.052475 38 H 9.998046 8.254011 8.482719 8.257842 8.857733 39 H 8.554651 7.242230 6.880373 7.045074 7.164542 40 H 6.798175 5.117206 4.578727 4.582192 4.735982 41 H 3.863773 3.802597 2.722958 3.875161 3.838174 42 H 5.318132 6.093956 5.431341 6.189486 6.109494 43 H 4.863878 5.049454 4.694524 5.099558 5.379638 44 H 2.727866 1.090508 2.193507 2.811138 4.225810 45 H 3.309894 1.091115 2.181702 2.753215 4.188191 46 H 5.988417 4.210902 2.772399 2.166508 1.092399 47 H 6.772867 4.711506 3.507575 2.172276 1.092945 48 H 5.768973 4.233587 2.815855 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726416 6.610154 5.692776 0.000000 20 C 3.590448 2.535615 1.466761 4.226118 0.000000 21 C 4.716930 3.032159 2.500745 3.716796 1.403202 22 C 5.971901 4.410158 3.771767 2.451250 2.424116 23 C 6.314502 5.205640 4.263852 1.428932 2.797185 24 C 5.532191 4.942880 3.760029 2.451195 2.424734 25 C 4.148584 3.760439 2.481919 3.717147 1.402993 26 C 3.850544 6.217397 5.715598 10.202033 6.705089 27 C 4.868773 7.214292 6.515893 10.419008 7.308429 28 C 6.129091 8.515550 7.875195 11.751059 8.693012 29 C 6.577132 8.977061 8.523961 12.809242 9.494925 30 C 5.864792 8.201908 7.933824 12.641620 9.044846 31 C 4.514014 6.830179 6.574585 11.406408 7.713090 32 H 6.758715 7.926880 7.031307 8.800948 7.105720 33 H 5.676862 7.564053 7.156356 11.193141 8.008731 34 H 2.412580 4.131549 3.108344 7.020824 3.706417 35 H 2.121051 4.272452 4.332268 9.781110 5.694181 36 H 3.491442 1.081058 2.215522 6.611646 2.942264 37 H 4.824480 2.746880 2.727973 4.584403 2.163215 38 H 6.862377 5.077625 4.648240 2.673125 3.409001 39 H 6.175216 5.882384 4.631249 2.673440 3.409764 40 H 3.766963 4.026882 2.681387 4.593311 2.152999 41 H 4.889191 7.110242 6.236237 9.646785 6.839685 42 H 7.644924 10.048579 9.603925 13.824362 10.567539 43 H 6.510092 8.765733 8.639059 13.542078 9.826075 44 H 3.359279 5.080066 4.953187 9.799767 6.063418 45 H 2.559116 3.872554 3.486214 8.044694 4.415631 46 H 2.756284 4.797752 4.168790 8.517907 5.050191 47 H 2.702930 4.532661 4.420974 9.432971 5.596820 48 H 3.435155 5.726837 5.396879 10.189250 6.502774 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411228 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967982 8.999646 8.949174 7.849383 6.649525 27 C 8.626952 9.520549 9.268553 8.057349 6.989100 28 C 10.013250 10.904851 10.627425 9.395432 8.354281 29 C 10.780191 11.772929 11.622210 10.443997 9.319453 30 C 10.267467 11.363567 11.376842 10.291304 9.073636 31 C 8.911904 10.034656 10.110749 9.076575 7.823967 32 H 7.865402 8.297437 8.020977 7.270813 6.783066 33 H 9.012770 9.970626 10.030391 9.139842 8.091156 34 H 5.029809 5.920530 5.767948 4.661173 3.470783 35 H 6.797959 8.064103 8.383658 7.524501 6.151327 36 H 2.940042 4.261536 5.278862 5.290433 4.290540 37 H 1.085433 2.135515 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144949 1.084694 41 H 8.174257 8.951524 8.567815 7.305550 6.341026 42 H 11.858757 12.839034 12.658810 11.460785 10.359797 43 H 11.003323 12.152304 12.248384 11.207897 9.956659 44 H 7.008997 8.164331 8.484997 7.726773 6.498031 45 H 5.334392 6.431922 6.740067 6.042496 4.861850 46 H 6.414692 7.393626 7.255643 6.089198 4.861875 47 H 6.811099 7.960421 8.092337 7.110072 5.798253 48 H 7.818068 8.910433 8.888894 7.764425 6.488267 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507294 5.412221 6.187540 6.972841 7.047367 33 H 3.029396 3.508777 3.876228 3.858896 3.416967 34 H 3.192586 3.612349 4.998958 5.878807 5.632094 35 H 2.761867 4.048081 5.009124 5.062323 4.101983 36 H 7.271816 8.289961 9.586954 10.019029 9.199576 37 H 8.272372 9.073390 10.446775 11.099639 10.461955 38 H 9.975267 10.539596 11.924887 12.764245 12.310588 39 H 8.075244 8.096811 9.378964 10.520010 10.510147 40 H 5.840283 6.067367 7.410391 8.422117 8.265125 41 H 2.147221 1.082981 2.149436 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383489 2.165420 1.084906 44 H 2.739431 3.977597 4.907966 4.960373 4.030946 45 H 3.453173 4.465099 5.683946 6.108621 5.413810 46 H 3.330032 3.685487 4.786075 5.491230 5.257723 47 H 4.009205 4.748953 5.679607 6.002461 5.433544 48 H 2.665091 3.207623 3.966938 4.283528 3.885933 31 32 33 34 35 31 C 0.000000 32 H 6.363728 0.000000 33 H 2.966030 4.162851 0.000000 34 H 4.428285 4.985624 4.936297 0.000000 35 H 2.822196 7.099961 4.713785 3.478326 0.000000 36 H 7.829357 8.731979 8.488235 5.171441 5.219358 37 H 9.082502 8.325782 9.186878 5.558693 6.815445 38 H 10.966885 9.046342 10.806838 6.942793 8.936768 39 H 9.374280 7.323922 9.421125 4.961527 8.060667 40 H 7.073764 6.435757 7.515791 2.703034 5.604241 41 H 3.371248 5.057613 4.094051 3.176229 4.531426 42 H 3.392061 7.729938 4.620948 6.934222 6.071509 43 H 2.137773 7.851809 3.940329 6.552803 4.572823 44 H 2.797358 5.163322 2.684257 3.641853 2.564916 45 H 4.096417 4.613592 3.793029 2.552823 3.055637 46 H 4.260104 7.310224 6.158652 2.615573 3.063796 47 H 4.433335 8.529888 6.745863 3.862378 2.517328 48 H 3.079621 7.764999 5.621525 3.717258 2.482363 36 37 38 39 40 36 H 0.000000 37 H 2.324843 0.000000 38 H 4.726961 2.462525 0.000000 39 H 6.304211 4.963924 4.307899 0.000000 40 H 4.757363 4.302272 4.962781 2.477741 0.000000 41 H 8.185447 8.732003 9.991584 7.243197 5.377428 42 H 11.087162 12.184163 13.834833 11.494564 9.442835 43 H 9.714939 11.114610 13.068620 11.478512 9.188228 44 H 5.965975 7.011600 8.965295 8.253395 6.074674 45 H 4.771312 5.428338 7.243980 6.627373 4.575201 46 H 5.813988 6.860846 8.424720 6.308654 3.967747 47 H 5.432685 7.011834 8.900465 7.515361 5.117014 48 H 6.732075 8.111633 9.907423 8.018041 5.634606 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465627 5.956987 4.509842 0.000000 45 H 4.539659 7.164248 6.067673 1.773165 0.000000 46 H 3.523835 6.455143 6.092754 4.758795 4.400552 47 H 4.916975 6.925707 6.014404 4.911379 4.844925 48 H 3.563084 5.188411 4.586175 4.420201 4.745671 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327057 0.0737501 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8659104937 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8115040432 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= -0.000023 -0.000006 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 5. 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 3.55D-15 for 5. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2345 1314. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000233 -0.000003019 -0.000001898 2 9 -0.000000355 -0.000001649 -0.000000946 3 9 0.000002229 0.000002612 0.000001215 4 8 0.000000662 0.000000744 0.000000235 5 7 -0.000001978 0.000001013 0.000000622 6 7 -0.000002057 0.000001384 0.000001357 7 7 -0.000002969 0.000002158 0.000001666 8 7 0.000000266 -0.000000849 -0.000000605 9 7 0.000000097 0.000001988 0.000001196 10 6 -0.000002722 0.000002138 0.000002206 11 6 -0.000002564 0.000001110 0.000001256 12 6 -0.000001478 -0.000000546 -0.000000086 13 6 0.000000201 -0.000000067 -0.000000214 14 6 0.000000757 -0.000001328 -0.000000907 15 6 0.000002308 -0.000001037 -0.000001046 16 6 0.000000407 -0.000001701 -0.000001119 17 6 -0.000000388 -0.000002502 -0.000001653 18 6 0.000000132 -0.000001443 -0.000000840 19 6 0.000000129 0.000001398 0.000000893 20 6 0.000000023 -0.000000666 -0.000000390 21 6 -0.000000683 -0.000001028 -0.000000667 22 6 -0.000000460 -0.000000461 -0.000000181 23 6 -0.000000077 0.000000767 0.000000469 24 6 0.000000741 0.000001099 0.000000584 25 6 0.000000769 0.000000368 0.000000165 26 6 0.000000439 0.000000200 0.000000030 27 6 0.000001277 0.000001259 0.000000529 28 6 0.000001272 0.000001583 0.000000961 29 6 0.000001199 0.000000883 0.000000241 30 6 0.000000516 -0.000000236 -0.000000233 31 6 -0.000000048 -0.000000533 -0.000000208 32 1 -0.000002938 0.000003087 0.000002485 33 1 -0.000002229 0.000000697 0.000000929 34 1 0.000000593 0.000000345 0.000000350 35 1 0.000000327 -0.000001949 -0.000001350 36 1 -0.000000660 -0.000003163 -0.000001831 37 1 -0.000001314 -0.000001855 -0.000000956 38 1 -0.000001228 -0.000000667 -0.000000228 39 1 0.000001362 0.000001917 0.000000994 40 1 0.000001319 0.000000702 0.000000195 41 1 0.000001429 0.000001861 0.000000896 42 1 0.000001351 0.000001145 0.000000498 43 1 0.000000130 -0.000000813 -0.000000551 44 1 -0.000001863 -0.000000999 -0.000000417 45 1 -0.000001713 -0.000000576 -0.000000052 46 1 0.000002707 -0.000000435 -0.000000766 47 1 0.000002715 -0.000001966 -0.000001737 48 1 0.000002601 -0.000000969 -0.000001092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003163 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000215 RMS 0.000000056 Search for a local minimum. Step number 82 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 82 DE= -4.77D-11 DEPred=-1.16D-11 R= 4.12D+00 Trust test= 4.12D+00 RLast= 8.03D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 ITU= 0 0 Eigenvalues --- 0.00233 0.00304 0.00329 0.00470 0.00685 Eigenvalues --- 0.00875 0.00969 0.01511 0.01617 0.01657 Eigenvalues --- 0.01812 0.01903 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02181 0.02193 Eigenvalues --- 0.02197 0.02205 0.02216 0.02226 0.02235 Eigenvalues --- 0.02239 0.02242 0.02289 0.02314 0.02433 Eigenvalues --- 0.02493 0.02630 0.02990 0.03394 0.04684 Eigenvalues --- 0.04810 0.04905 0.05257 0.05518 0.05558 Eigenvalues --- 0.05637 0.06062 0.06234 0.06723 0.07267 Eigenvalues --- 0.07349 0.08467 0.08496 0.09361 0.12739 Eigenvalues --- 0.15148 0.15706 0.15820 0.15920 0.15988 Eigenvalues --- 0.15999 0.16002 0.16004 0.16009 0.16019 Eigenvalues --- 0.16040 0.16106 0.16178 0.17050 0.18571 Eigenvalues --- 0.19292 0.20677 0.21393 0.22012 0.22179 Eigenvalues --- 0.22628 0.22967 0.23409 0.23739 0.23990 Eigenvalues --- 0.24405 0.24739 0.24964 0.25004 0.25087 Eigenvalues --- 0.25251 0.25523 0.25834 0.26058 0.27620 Eigenvalues --- 0.28014 0.29302 0.29779 0.30277 0.30632 Eigenvalues --- 0.31938 0.33731 0.34388 0.34465 0.34587 Eigenvalues --- 0.34607 0.34839 0.34894 0.34984 0.35302 Eigenvalues --- 0.35366 0.35390 0.35423 0.35430 0.35459 Eigenvalues --- 0.35659 0.35920 0.36051 0.36760 0.37234 Eigenvalues --- 0.40990 0.41438 0.42195 0.42303 0.42938 Eigenvalues --- 0.43029 0.43768 0.45377 0.46332 0.46586 Eigenvalues --- 0.46820 0.47018 0.47222 0.47364 0.47798 Eigenvalues --- 0.48272 0.48441 0.49546 0.51901 0.52300 Eigenvalues --- 0.53328 0.54228 0.54925 0.56156 0.59511 Eigenvalues --- 0.63915 0.67589 1.25930 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-4.15681109D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33034699D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002235 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 0.00000 0.00000 -0.00000 -0.00000 3.27922 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R4 2.54428 0.00000 0.00000 0.00000 0.00000 2.54429 R5 2.65515 0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.84976 0.00000 0.00000 0.00000 0.00000 1.84976 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54119 -0.00000 0.00000 -0.00000 -0.00000 2.54119 R9 2.72580 0.00000 0.00000 0.00000 0.00000 2.72580 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49830 -0.00000 0.00000 -0.00000 -0.00000 2.49830 R13 2.46475 -0.00000 0.00000 0.00000 0.00000 2.46475 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70029 -0.00000 0.00000 0.00000 0.00000 2.70029 R33 2.65167 -0.00000 0.00000 -0.00000 -0.00000 2.65167 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65140 -0.00000 0.00000 -0.00000 -0.00000 2.65140 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64971 -0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 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 1.56443 -0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85047 0.00000 0.00000 0.00000 0.00000 1.85047 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11243 0.00000 0.00000 0.00000 0.00000 2.11243 A5 2.25108 -0.00000 0.00000 -0.00000 -0.00000 2.25108 A6 1.78642 -0.00000 0.00000 -0.00000 -0.00000 1.78642 A7 1.78448 0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96125 0.00000 0.00000 -0.00000 -0.00000 1.96125 A9 2.01067 -0.00000 0.00000 -0.00000 -0.00000 2.01067 A10 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15103 0.00000 0.00000 -0.00000 -0.00000 2.15103 A12 1.92756 -0.00000 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 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90267 -0.00000 0.00000 -0.00000 -0.00000 1.90267 A17 1.86640 -0.00000 0.00000 0.00000 0.00000 1.86640 A18 1.93475 -0.00000 0.00000 -0.00000 -0.00000 1.93475 A19 1.91788 -0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89779 0.00000 0.00000 0.00000 0.00000 1.89779 A21 1.91674 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.232564D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995440 7.984302 6.706314 2 9 0 -2.014303 10.796734 2.824211 3 9 0 2.463737 9.476361 0.054277 4 8 0 1.049216 8.394196 4.507367 5 7 0 1.083034 11.160037 5.095511 6 7 0 2.108695 10.875575 5.924545 7 7 0 2.700855 12.490053 4.453928 8 7 0 -0.529430 7.361496 6.476603 9 7 0 3.814983 4.264225 11.912593 10 6 0 3.051099 11.699994 5.501661 11 6 0 1.454062 12.115001 4.224475 12 6 0 -0.144469 10.404108 5.144606 13 6 0 -0.084089 9.167661 4.204841 14 6 0 -1.387652 8.322017 4.372604 15 6 0 -1.376623 7.099753 3.447387 16 6 0 -1.519682 7.874237 5.800089 17 6 0 -2.201414 7.296723 8.061960 18 6 0 -0.888167 7.035721 7.764634 19 6 0 3.016084 4.736449 11.211060 20 6 0 0.111762 6.450623 8.664182 21 6 0 -0.089853 6.417311 10.052425 22 6 0 0.857272 5.852855 10.892012 23 6 0 2.034526 5.316017 10.349379 24 6 0 2.251846 5.351021 8.964597 25 6 0 1.295142 5.914785 8.134201 26 6 0 0.062858 9.644520 2.768860 27 6 0 1.203650 9.323510 2.033388 28 6 0 1.350570 9.800495 0.738769 29 6 0 0.394178 10.599687 0.128428 30 6 0 -0.749345 10.926288 0.851621 31 6 0 -0.894016 10.448220 2.145030 32 1 0 4.024362 11.736139 5.972252 33 1 0 0.792779 12.501748 3.462265 34 1 0 0.850016 7.941964 5.352326 35 1 0 -2.242497 8.956741 4.125401 36 1 0 -2.739545 7.104417 8.979631 37 1 0 -0.985670 6.851882 10.484657 38 1 0 0.697494 5.832425 11.965097 39 1 0 3.163808 4.934622 8.549071 40 1 0 1.454551 5.937030 7.061514 41 1 0 1.972609 8.706131 2.481041 42 1 0 0.543387 10.955660 -0.885227 43 1 0 -1.529824 11.547839 0.425536 44 1 0 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6.302309 9.520370 4.940260 5.874744 18 C 2.541740 6.310402 8.754518 4.026002 5.293376 19 C 8.184113 11.505263 12.134482 7.885884 9.077395 20 C 3.979965 7.583805 9.424295 4.683524 5.988102 21 C 4.700463 8.667752 10.762972 5.996100 6.959893 22 C 6.075074 9.888241 11.539802 6.874514 7.862352 23 C 6.759603 10.151819 11.112237 6.676460 7.915873 24 C 6.290311 9.249873 9.821259 5.529388 7.076766 25 C 4.973012 7.936110 8.907054 4.400213 6.065582 26 C 5.254813 2.375976 3.627872 2.357673 2.958184 27 C 6.423556 3.626432 2.351183 2.647273 3.572671 28 C 7.602497 4.082148 1.346378 4.033711 4.571775 29 C 7.848460 3.620339 2.355936 4.946552 5.045832 30 C 6.926591 2.346917 3.614131 4.796957 4.628483 31 C 5.593942 1.355652 4.073115 3.684536 3.622257 32 H 7.993294 6.874454 6.524154 4.708075 3.122816 33 H 6.729173 3.345727 4.853808 4.246173 2.133525 34 H 4.077084 4.769214 5.746981 0.978850 3.236703 35 H 2.858964 2.265114 6.244413 3.361210 4.105458 36 H 2.451050 7.214455 10.600104 6.001614 6.793125 37 H 4.426898 8.677694 11.295093 6.499807 7.202960 38 H 6.776660 10.749605 12.580362 7.893295 8.701914 39 H 7.115661 9.692843 9.658106 5.724990 7.417040 40 H 4.911202 7.321503 7.914967 3.567300 5.593121 41 H 6.561667 4.514848 2.592999 2.248546 3.694381 42 H 8.887281 4.508544 2.599758 5.991414 6.008512 43 H 7.368514 2.559790 4.514131 5.766997 5.365266 44 H 4.108700 2.313053 6.128133 3.364916 2.072395 45 H 3.472746 3.844694 6.735620 2.717705 2.046492 46 H 4.221845 4.646606 5.538224 2.604087 5.144198 47 H 3.518550 4.379306 6.626877 3.933269 5.938441 48 H 4.646069 3.475187 4.927560 3.337888 5.216113 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428682 6.389683 0.000000 9 N 9.081745 11.159624 7.616890 0.000000 10 C 1.321598 1.358164 5.709051 9.847549 0.000000 11 C 2.203397 1.322046 5.621577 11.239030 2.086615 12 C 2.430501 3.595007 3.343635 9.958969 3.466766 13 C 3.268433 4.342378 2.936232 9.932566 4.233657 14 C 4.599307 5.839095 2.466973 10.019208 5.691046 15 C 5.704436 6.833322 3.156326 10.327280 6.707234 16 C 4.710482 6.397721 1.304290 8.879951 5.968041 17 C 5.996146 8.001301 2.305012 7.760184 7.316612 18 C 5.206879 7.320628 1.376171 6.856120 6.511091 19 C 8.152267 10.289634 6.471215 1.163350 9.004966 20 C 5.574366 7.804124 2.454857 5.389467 6.796847 21 C 6.461356 8.718338 3.724408 4.831537 7.647337 22 C 7.174226 9.428686 4.867729 3.509044 8.249715 23 C 7.105867 9.309518 5.075062 2.592283 8.080158 24 C 6.307385 8.456567 4.238823 3.509302 7.276001 25 C 5.491255 7.665154 2.858263 4.832204 6.594110 26 C 3.957183 4.230312 4.394356 11.253172 4.541229 27 C 4.285921 4.257656 5.157056 11.402374 4.592349 28 C 5.350030 4.781150 6.511978 12.711331 5.402318 29 C 6.050674 5.253970 7.185976 13.809653 6.094386 30 C 5.822845 5.227415 6.663072 13.695301 6.055153 31 C 4.845992 4.735313 5.331352 12.482858 5.328963 32 H 2.100625 2.150666 6.334737 9.547826 1.081667 33 H 3.230928 2.150416 6.103823 12.181894 3.146738 34 H 3.243113 4.991777 1.871848 8.084176 4.357735 35 H 5.084458 6.085142 3.317764 10.924886 6.118961 36 H 6.860074 8.892975 3.349006 7.722098 8.169893 37 H 6.823476 9.041523 4.066001 5.637485 8.039275 38 H 7.994568 10.234995 5.828119 3.490093 9.041229 39 H 6.579994 8.606338 4.881071 3.490951 7.420893 40 H 5.109778 7.162045 2.511455 5.648263 6.180118 41 H 4.072190 4.329052 4.902322 10.586739 4.387539 42 H 6.987818 5.959497 8.262293 14.807526 6.901811 43 H 6.627960 5.917293 7.425743 14.614050 6.839229 44 H 3.262678 3.967535 4.052631 10.891571 4.125049 45 H 2.527356 4.201094 2.745521 9.134498 3.762620 46 H 5.591149 6.853134 2.959124 9.580185 6.575817 47 H 6.617722 7.836891 3.472847 10.541527 7.685004 48 H 6.028958 6.810029 4.157514 11.270935 6.880144 11 12 13 14 15 11 C 0.000000 12 C 2.515770 0.000000 13 C 3.324621 1.554222 0.000000 14 C 4.741730 2.544915 1.562861 0.000000 15 C 5.811141 3.913760 2.553552 1.532996 0.000000 16 C 5.413852 2.953153 2.505731 1.501884 2.481028 17 C 7.162723 4.732633 4.781301 3.914689 4.691840 18 C 6.619505 4.331704 4.226562 3.661955 4.345263 19 C 10.280822 8.883316 8.850639 8.888964 9.227984 20 C 7.321061 5.299350 5.225550 4.916097 5.463663 21 C 8.295321 6.323307 6.462096 6.129646 6.763729 22 C 9.166607 7.399328 7.522789 7.323874 7.871943 23 C 9.169382 7.597786 7.555067 7.514598 7.902857 24 C 8.297990 6.772617 6.532886 6.569564 6.831066 25 C 7.331704 5.582488 5.284254 5.209776 5.523468 26 C 3.187089 2.502825 1.520208 2.534756 3.001391 27 C 3.557526 3.558764 2.529382 3.631772 3.688129 28 C 4.185426 4.691577 3.804258 4.784194 4.697680 29 C 4.494122 5.048805 4.347020 5.135730 5.138167 30 C 4.200499 4.366723 3.844402 4.425718 4.666246 31 C 3.551861 3.092123 2.557076 3.118733 3.625090 32 H 3.131246 4.454039 5.157537 6.595832 7.552593 33 H 1.080664 2.847596 3.526536 4.801369 5.821347 34 H 4.364763 2.663513 1.921355 2.472136 3.048940 35 H 4.863021 2.745063 2.170144 1.093044 2.158205 36 H 8.081076 5.685929 5.840123 4.953268 5.697657 37 H 8.534787 6.468545 6.753648 6.299213 7.052479 38 H 9.998019 8.253985 8.482702 8.257836 8.857735 39 H 8.554718 7.242261 6.880391 7.045077 7.164530 40 H 6.798244 5.117244 4.578752 4.582196 4.735967 41 H 3.863786 3.802594 2.722958 3.875165 3.838180 42 H 5.318125 6.093952 5.431341 6.189488 6.109501 43 H 4.863865 5.049451 4.694523 5.099557 5.379640 44 H 2.727859 1.090508 2.193505 2.811134 4.225805 45 H 3.309892 1.091115 2.181703 2.753217 4.188193 46 H 5.988430 4.210902 2.772400 2.166508 1.092399 47 H 6.772871 4.711506 3.507575 2.172276 1.092945 48 H 5.768978 4.233586 2.815853 2.172032 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726415 6.610153 5.692775 0.000000 20 C 3.590448 2.535614 1.466761 4.226117 0.000000 21 C 4.716927 3.032162 2.500745 3.716797 1.403202 22 C 5.971899 4.410160 3.771767 2.451249 2.424116 23 C 6.314501 5.205638 4.263851 1.428933 2.797185 24 C 5.532192 4.942877 3.760028 2.451194 2.424733 25 C 4.148585 3.760435 2.481918 3.717147 1.402993 26 C 3.850544 6.217394 5.715596 10.202032 6.705088 27 C 4.868775 7.214292 6.515893 10.419007 7.308429 28 C 6.129093 8.515550 7.875195 11.751058 8.693012 29 C 6.577132 8.977059 8.523960 12.809241 9.494924 30 C 5.864791 8.201905 7.933822 12.641619 9.044844 31 C 4.514012 6.830174 6.574582 11.406406 7.713087 32 H 6.758724 7.926890 7.031323 8.800988 7.105744 33 H 5.676861 7.564038 7.156354 11.193158 8.008735 34 H 2.412581 4.131547 3.108342 7.020822 3.706415 35 H 2.121051 4.272452 4.332268 9.781110 5.694181 36 H 3.491443 1.081058 2.215521 6.611643 2.942262 37 H 4.824475 2.746885 2.727972 4.584403 2.163214 38 H 6.862374 5.077628 4.648240 2.673125 3.409001 39 H 6.175217 5.882380 4.631248 2.673439 3.409764 40 H 3.766965 4.026876 2.681386 4.593311 2.152999 41 H 4.889194 7.110243 6.236238 9.646784 6.839686 42 H 7.644925 10.048577 9.603924 13.824361 10.567539 43 H 6.510090 8.765728 8.639056 13.542076 9.826073 44 H 3.359273 5.080052 4.953179 9.799768 6.063413 45 H 2.559117 3.872545 3.486211 8.044696 4.415629 46 H 2.756283 4.797755 4.168789 8.517899 5.050188 47 H 2.702932 4.532669 4.420977 9.432966 5.596820 48 H 3.435156 5.726841 5.396878 10.189243 6.502771 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411227 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967969 8.999635 8.949173 7.849393 6.649536 27 C 8.626941 9.520539 9.268553 8.057360 6.989113 28 C 10.013238 10.904841 10.627425 9.395444 8.354293 29 C 10.780179 11.772918 11.622209 10.444008 9.319465 30 C 10.267454 11.363556 11.376840 10.291313 9.073646 31 C 8.911891 10.034644 10.110747 9.076584 7.823976 32 H 7.865399 8.297441 8.021013 7.270879 6.783128 33 H 9.012748 9.970611 10.030405 9.139882 8.091195 34 H 5.029797 5.920520 5.767947 4.661182 3.470795 35 H 6.797955 8.064100 8.383657 7.524504 6.151330 36 H 2.940046 4.261538 5.278858 5.290426 4.290533 37 H 1.085433 2.135516 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144950 1.084695 41 H 8.174247 8.951514 8.567815 7.305563 6.341040 42 H 11.858745 12.839023 12.658809 11.460796 10.359808 43 H 11.003310 12.152292 12.248382 11.207905 9.956668 44 H 7.008974 8.164314 8.484997 7.726789 6.498047 45 H 5.334370 6.431905 6.740067 6.042515 4.861871 46 H 6.414692 7.393624 7.255635 6.089185 4.861863 47 H 6.811108 7.960427 8.092333 7.110059 5.798239 48 H 7.818067 8.910431 8.888888 7.764416 6.488258 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507278 5.412195 6.187506 6.972807 7.047340 33 H 3.029413 3.508803 3.876251 3.858910 3.416970 34 H 3.192587 3.612351 4.998959 5.878808 5.632094 35 H 2.761867 4.048082 5.009125 5.062323 4.101982 36 H 7.271813 8.289961 9.586953 10.019027 9.199572 37 H 8.272350 9.073369 10.446754 11.099617 10.461932 38 H 9.975250 10.539579 11.924870 12.764228 12.310570 39 H 8.075263 8.096832 9.378985 10.520030 10.510165 40 H 5.840306 6.067393 7.410417 8.422140 8.265145 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383488 2.165420 1.084906 44 H 2.739429 3.977595 4.907963 4.960369 4.030943 45 H 3.453173 4.465096 5.683943 6.108618 5.413809 46 H 3.330036 3.685496 4.786085 5.491239 5.257728 47 H 4.009207 4.748959 5.679613 6.002466 5.433546 48 H 2.665092 3.207628 3.966945 4.283535 3.885937 31 32 33 34 35 31 C 0.000000 32 H 6.363710 0.000000 33 H 2.966034 4.162851 0.000000 34 H 4.428285 4.985634 4.936318 0.000000 35 H 2.822194 7.099960 4.713780 3.478327 0.000000 36 H 7.829352 8.731988 8.488216 5.171438 5.219359 37 H 9.082479 8.325754 9.186831 5.558674 6.815437 38 H 10.966867 9.046330 10.806808 6.942778 8.936763 39 H 9.374297 7.324014 9.421187 4.961544 8.060672 40 H 7.073784 6.435844 7.515854 2.703063 5.604247 41 H 3.371248 5.057588 4.094081 3.176231 4.531428 42 H 3.392062 7.729900 4.620959 6.934223 6.071509 43 H 2.137773 7.851783 3.940323 6.552803 4.572821 44 H 2.797356 5.163323 2.684244 3.641854 2.564911 45 H 4.096417 4.613598 3.793023 2.552826 3.055641 46 H 4.260107 7.310224 6.158671 2.615569 3.063796 47 H 4.433334 8.529889 6.745869 3.862377 2.517327 48 H 3.079622 7.764989 5.621538 3.717254 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324857 0.000000 38 H 4.726966 2.462526 0.000000 39 H 6.304202 4.963924 4.307898 0.000000 40 H 4.757353 4.302271 4.962781 2.477742 0.000000 41 H 8.185447 8.731983 9.991568 7.243220 5.377457 42 H 11.087160 12.184140 13.834815 11.494585 9.442858 43 H 9.714935 11.114587 13.068602 11.478529 9.188247 44 H 5.965961 7.011561 8.965268 8.253422 6.074706 45 H 4.771302 5.428298 7.243953 6.627404 4.575241 46 H 5.813992 6.860849 8.424720 6.308638 3.967727 47 H 5.432695 7.011850 8.900476 7.515342 5.116989 48 H 6.732080 8.111634 9.907422 8.018030 5.634594 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465624 5.956984 4.509840 0.000000 45 H 4.539656 7.164245 6.067672 1.773165 0.000000 46 H 3.523845 6.455152 6.092757 4.758792 4.400552 47 H 4.916981 6.925712 6.014405 4.911374 4.844927 48 H 3.563088 5.188418 4.586178 4.420197 4.745672 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327058 0.0737501 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8660531320 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8116466603 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.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 4.00D-15 for 189. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 1347 733. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 189. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 2836 2429. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000258 -0.000003008 -0.000001845 2 9 -0.000000526 -0.000001572 -0.000000948 3 9 0.000002141 0.000002612 0.000001282 4 8 0.000000671 0.000000747 0.000000377 5 7 -0.000002110 0.000000653 0.000000944 6 7 -0.000002304 0.000001485 0.000001259 7 7 -0.000002696 0.000002232 0.000001914 8 7 0.000000377 -0.000000839 -0.000000747 9 7 0.000000159 0.000001945 0.000001267 10 6 -0.000002751 0.000002296 0.000001915 11 6 -0.000002380 0.000000985 0.000001125 12 6 -0.000001357 -0.000000280 0.000000036 13 6 -0.000000004 -0.000000159 -0.000000123 14 6 0.000000810 -0.000001221 -0.000000986 15 6 0.000002252 -0.000001177 -0.000001160 16 6 0.000000472 -0.000001722 -0.000001050 17 6 -0.000000371 -0.000002555 -0.000001544 18 6 0.000000014 -0.000001385 -0.000000876 19 6 -0.000000115 0.000001549 0.000000681 20 6 0.000000024 -0.000000661 -0.000000511 21 6 -0.000000686 -0.000001108 -0.000000444 22 6 -0.000000608 -0.000000422 -0.000000170 23 6 0.000000234 0.000000612 0.000000489 24 6 0.000000781 0.000001100 0.000000719 25 6 0.000000829 0.000000423 0.000000119 26 6 0.000000550 0.000000145 0.000000019 27 6 0.000001136 0.000001234 0.000000653 28 6 0.000001431 0.000001613 0.000000711 29 6 0.000001129 0.000000852 0.000000347 30 6 0.000000422 -0.000000226 -0.000000162 31 6 0.000000196 -0.000000521 -0.000000444 32 1 -0.000003010 0.000003059 0.000002483 33 1 -0.000002307 0.000000725 0.000000812 34 1 0.000000563 0.000000476 0.000000161 35 1 0.000000365 -0.000001995 -0.000001312 36 1 -0.000000733 -0.000003131 -0.000001884 37 1 -0.000001309 -0.000001911 -0.000000961 38 1 -0.000001260 -0.000000689 -0.000000235 39 1 0.000001362 0.000001969 0.000000968 40 1 0.000001343 0.000000717 0.000000215 41 1 0.000001467 0.000001836 0.000000919 42 1 0.000001367 0.000001139 0.000000482 43 1 0.000000160 -0.000000819 -0.000000546 44 1 -0.000001827 -0.000001033 -0.000000274 45 1 -0.000001697 -0.000000646 -0.000000127 46 1 0.000002720 -0.000000429 -0.000000755 47 1 0.000002736 -0.000001927 -0.000001716 48 1 0.000002597 -0.000000967 -0.000001077 ------------------------------------------------------------------- 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 0.000000275 RMS 0.000000044 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= 3.23D-11 DEPred=-1.23D-11 R=-2.62D+00 Trust test=-2.62D+00 RLast= 7.35D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 ITU= -1 0 0 Eigenvalues --- 0.00217 0.00269 0.00315 0.00427 0.00797 Eigenvalues --- 0.00867 0.00968 0.01514 0.01616 0.01656 Eigenvalues --- 0.01812 0.01902 0.02047 0.02065 0.02125 Eigenvalues --- 0.02138 0.02156 0.02171 0.02181 0.02193 Eigenvalues --- 0.02198 0.02205 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02289 0.02315 0.02437 Eigenvalues --- 0.02493 0.02601 0.02998 0.03394 0.04682 Eigenvalues --- 0.04808 0.04899 0.05261 0.05535 0.05572 Eigenvalues --- 0.05638 0.06069 0.06197 0.06749 0.07337 Eigenvalues --- 0.07381 0.08469 0.08503 0.09374 0.12761 Eigenvalues --- 0.15314 0.15732 0.15837 0.15933 0.15989 Eigenvalues --- 0.15999 0.16002 0.16005 0.16009 0.16022 Eigenvalues --- 0.16046 0.16101 0.16214 0.17133 0.18585 Eigenvalues --- 0.19351 0.20640 0.21463 0.22015 0.22118 Eigenvalues --- 0.22565 0.22972 0.23449 0.23726 0.24004 Eigenvalues --- 0.24399 0.24738 0.24966 0.24996 0.25088 Eigenvalues --- 0.25264 0.25507 0.25832 0.26070 0.27874 Eigenvalues --- 0.27977 0.29320 0.29787 0.30282 0.30658 Eigenvalues --- 0.31995 0.33731 0.34391 0.34463 0.34586 Eigenvalues --- 0.34604 0.34843 0.34899 0.34990 0.35304 Eigenvalues --- 0.35366 0.35390 0.35428 0.35434 0.35461 Eigenvalues --- 0.35660 0.35919 0.36070 0.36763 0.37221 Eigenvalues --- 0.40759 0.41436 0.42295 0.42372 0.42926 Eigenvalues --- 0.43052 0.43851 0.45377 0.46449 0.46634 Eigenvalues --- 0.46813 0.47079 0.47214 0.47444 0.47802 Eigenvalues --- 0.48326 0.48516 0.49559 0.51963 0.52427 Eigenvalues --- 0.53416 0.54255 0.54828 0.56154 0.59500 Eigenvalues --- 0.64143 0.67660 1.25901 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-4.20009631D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16666858D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003483 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 0.00000 0.00000 -0.00000 -0.00000 3.27922 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R4 2.54429 0.00000 0.00000 -0.00000 -0.00000 2.54428 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.84976 -0.00000 0.00000 -0.00000 -0.00000 1.84976 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54119 0.00000 0.00000 0.00000 0.00000 2.54119 R9 2.72580 -0.00000 0.00000 -0.00000 -0.00000 2.72580 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49830 0.00000 0.00000 0.00000 0.00000 2.49830 R13 2.46475 -0.00000 0.00000 0.00000 0.00000 2.46475 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70029 -0.00000 0.00000 -0.00000 -0.00000 2.70029 R33 2.65167 0.00000 0.00000 0.00000 0.00000 2.65167 R34 2.65127 0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65140 -0.00000 0.00000 0.00000 0.00000 2.65140 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64971 -0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 -0.00000 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 1.56443 0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85047 0.00000 0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.03241 D103 0.00100 -0.00000 0.00000 0.00000 0.00000 0.00100 D104 3.13693 0.00000 0.00000 0.00000 0.00000 3.13693 D105 -0.02773 0.00000 0.00000 0.00000 0.00000 -0.02773 D106 3.10241 0.00000 0.00000 0.00000 0.00000 3.10241 D107 -3.13141 -0.00000 0.00000 -0.00000 -0.00000 -3.13142 D108 -0.00128 0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.13922 0.00000 0.00000 0.00000 0.00000 3.13922 D110 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D111 0.00334 -0.00000 0.00000 0.00000 0.00000 0.00334 D112 -3.13584 -0.00000 0.00000 -0.00000 -0.00000 -3.13584 D113 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D114 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D115 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 D116 3.14016 0.00000 0.00000 -0.00000 -0.00000 3.14016 D117 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D120 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D121 3.13079 0.00000 0.00000 0.00000 0.00000 3.13079 D122 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D123 -0.00976 0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000203 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.029478D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995444 7.984295 6.706312 2 9 0 -2.014302 10.796752 2.824215 3 9 0 2.463710 9.476331 0.054257 4 8 0 1.049212 8.394202 4.507364 5 7 0 1.083047 11.160030 5.095515 6 7 0 2.108689 10.875573 5.924575 7 7 0 2.700896 12.490015 4.453938 8 7 0 -0.529430 7.361507 6.476605 9 7 0 3.814991 4.264247 11.912597 10 6 0 3.051111 11.699972 5.501693 11 6 0 1.454104 12.114972 4.224467 12 6 0 -0.144465 10.404115 5.144605 13 6 0 -0.084092 9.167668 4.204839 14 6 0 -1.387656 8.322027 4.372605 15 6 0 -1.376634 7.099763 3.447387 16 6 0 -1.519683 7.874245 5.800091 17 6 0 -2.201418 7.296713 8.061956 18 6 0 -0.888168 7.035722 7.764633 19 6 0 3.016092 4.736468 11.211062 20 6 0 0.111763 6.450628 8.664182 21 6 0 -0.089877 6.417264 10.052420 22 6 0 0.857250 5.852813 10.892008 23 6 0 2.034532 5.316030 10.349380 24 6 0 2.251877 5.351085 8.964604 25 6 0 1.295171 5.914844 8.134207 26 6 0 0.062851 9.644523 2.768855 27 6 0 1.203635 9.323501 2.033377 28 6 0 1.350551 9.800478 0.738755 29 6 0 0.394161 10.599675 0.128418 30 6 0 -0.749355 10.926289 0.851616 31 6 0 -0.894021 10.448228 2.145029 32 1 0 4.024365 11.736115 5.972303 33 1 0 0.792840 12.501711 3.462236 34 1 0 0.850013 7.941973 5.352323 35 1 0 -2.242500 8.956754 4.125407 36 1 0 -2.739553 7.104401 8.979623 37 1 0 -0.985717 6.851790 10.484650 38 1 0 0.697450 5.832343 11.965088 39 1 0 3.163861 4.934730 8.549082 40 1 0 1.454600 5.937125 7.061525 41 1 0 1.972592 8.706118 2.481028 42 1 0 0.543366 10.955643 -0.885240 43 1 0 -1.529831 11.547844 0.425533 44 1 0 -0.974917 11.057104 4.874120 45 1 0 -0.276427 10.078957 6.177751 46 1 0 -0.498377 6.482910 3.651085 47 1 0 -2.273736 6.494768 3.601393 48 1 0 -1.346485 7.412757 2.400484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893183 0.000000 3 F 8.733749 5.428514 0.000000 4 O 4.621974 4.241504 4.796036 0.000000 5 N 5.414245 3.858024 5.491389 2.827874 0.000000 6 N 5.918004 5.159215 6.045208 3.047652 1.349146 7 N 7.604144 5.268418 5.338139 4.416627 2.190415 8 N 2.553793 5.229312 7.394452 2.726991 4.351582 9 N 9.344848 12.619547 13.023518 8.918719 10.074123 10 C 7.198485 5.800268 5.913051 3.990539 2.080815 11 C 6.559003 3.965886 5.037100 3.753411 1.344739 12 C 4.052474 3.005772 5.794394 2.422952 1.442429 13 C 4.016679 2.878498 4.879949 1.405044 2.474879 14 C 2.853986 2.985709 5.900302 2.441658 3.831609 15 C 3.744801 3.802985 5.648863 2.946838 5.025149 16 C 1.735287 4.200183 7.172775 2.922451 4.250531 17 C 1.714940 6.302319 9.520368 4.940264 5.874751 18 C 2.541740 6.310408 8.754516 4.026005 5.293373 19 C 8.184114 11.505265 12.134485 7.885887 9.077375 20 C 3.979966 7.583809 9.424295 4.683527 5.988092 21 C 4.700462 8.667772 10.762990 5.996120 6.959920 22 C 6.075073 9.888257 11.539820 6.874532 7.862370 23 C 6.759604 10.151822 11.112239 6.676463 7.915855 24 C 6.290315 9.249862 9.821243 5.529372 7.076712 25 C 4.973016 7.936098 8.907035 4.400194 6.065527 26 C 5.254817 2.375976 3.627872 2.357673 2.958193 27 C 6.423555 3.626432 2.351183 2.647273 3.572684 28 C 7.602495 4.082149 1.346377 4.033711 4.571793 29 C 7.848460 3.620339 2.355936 4.946552 5.045852 30 C 6.926595 2.346917 3.614131 4.796957 4.628500 31 C 5.593948 1.355652 4.073115 3.684536 3.622269 32 H 7.993287 6.874471 6.524226 4.708074 3.122816 33 H 6.729203 3.345744 4.853766 4.246134 2.133525 34 H 4.077085 4.769213 5.746979 0.978850 3.236687 35 H 2.858964 2.265120 6.244409 3.361209 4.105460 36 H 2.451048 7.214464 10.600102 6.001619 6.793136 37 H 4.426896 8.677729 11.295125 6.499840 7.203020 38 H 6.776658 10.749629 12.580391 7.893321 8.701952 39 H 7.115665 9.692821 9.658075 5.724961 7.416958 40 H 4.911209 7.321478 7.914928 3.567254 5.593029 41 H 6.561664 4.514848 2.592999 2.248546 3.694390 42 H 8.887280 4.508544 2.599758 5.991414 6.008532 43 H 7.368520 2.559790 4.514131 5.766998 5.365283 44 H 4.108724 2.313054 6.128138 3.364916 2.072396 45 H 3.472757 3.844690 6.735628 2.717703 2.046490 46 H 4.221837 4.646608 5.538204 2.604089 5.144193 47 H 3.518533 4.379313 6.626861 3.933271 5.938439 48 H 4.646060 3.475190 4.927546 3.337894 5.216116 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428664 6.389662 0.000000 9 N 9.081713 11.159573 7.616891 0.000000 10 C 1.321598 1.358164 5.709028 9.847498 0.000000 11 C 2.203397 1.322046 5.621561 11.238995 2.086615 12 C 2.430499 3.595007 3.343633 9.958966 3.466765 13 C 3.268443 4.342373 2.936232 9.932569 4.233662 14 C 4.599308 5.839092 2.466975 10.019211 5.691045 15 C 5.704443 6.833316 3.156331 10.327289 6.707236 16 C 4.710472 6.397714 1.304290 8.879953 5.968030 17 C 5.996137 8.001304 2.305012 7.760184 7.316604 18 C 5.206863 7.320614 1.376171 6.856121 6.511071 19 C 8.152235 10.289586 6.471216 1.163351 9.004916 20 C 5.574343 7.804099 2.454857 5.389467 6.796816 21 C 6.461371 8.718355 3.724414 4.831536 7.647347 22 C 7.174232 9.428692 4.867733 3.509043 8.249715 23 C 7.105837 9.309476 5.075064 2.592282 8.080112 24 C 6.307317 8.456480 4.238821 3.509303 7.275912 25 C 5.491185 7.665071 2.858260 4.832204 6.594024 26 C 3.957208 4.230320 4.394356 11.253175 4.541251 27 C 4.285962 4.257665 5.157054 11.402378 4.592385 28 C 5.350077 4.781173 6.511975 12.711336 5.402366 29 C 6.050716 5.254002 7.185974 13.809657 6.094434 30 C 5.822877 5.227446 6.663072 13.695304 6.055191 31 C 4.846015 4.735334 5.331353 12.482861 5.328989 32 H 2.100625 2.150666 6.334710 9.547761 1.081667 33 H 3.230928 2.150416 6.103811 12.181864 3.146738 34 H 3.243107 4.991748 1.871848 8.084180 4.357717 35 H 5.084459 6.085149 3.317763 10.924887 6.118965 36 H 6.860066 8.892983 3.349007 7.722102 8.169887 37 H 6.823523 9.041581 4.066010 5.637483 8.039322 38 H 7.994596 10.235027 5.828124 3.490092 9.041254 39 H 6.579897 8.606211 4.881066 3.490953 7.420767 40 H 5.109672 7.161922 2.511448 5.648263 6.179993 41 H 4.072232 4.329050 4.902318 10.586744 4.387572 42 H 6.987863 5.959535 8.262292 14.807530 6.901864 43 H 6.627988 5.917329 7.425744 14.614053 6.839267 44 H 3.262673 3.967542 4.052635 10.891569 4.125049 45 H 2.527344 4.201093 2.745516 9.134496 3.762612 46 H 5.591156 6.853118 2.959131 9.580198 6.575815 47 H 6.617724 7.836886 3.472850 10.541534 7.685004 48 H 6.028974 6.810030 4.157519 11.270947 6.880156 11 12 13 14 15 11 C 0.000000 12 C 2.515771 0.000000 13 C 3.324610 1.554222 0.000000 14 C 4.741727 2.544916 1.562860 0.000000 15 C 5.811131 3.913762 2.553552 1.532997 0.000000 16 C 5.413849 2.953156 2.505732 1.501884 2.481028 17 C 7.162736 4.732647 4.781306 3.914689 4.691834 18 C 6.619501 4.331710 4.226566 3.661956 4.345263 19 C 10.280790 8.883313 8.850640 8.888966 9.227993 20 C 7.321048 5.299353 5.225553 4.916098 5.463666 21 C 8.295347 6.323339 6.462117 6.129653 6.763727 22 C 9.166623 7.399353 7.522806 7.323881 7.871944 23 C 9.169355 7.597785 7.555069 7.514601 7.902865 24 C 8.297922 6.772589 6.532872 6.569562 6.831080 25 C 7.331638 5.582457 5.284237 5.209773 5.523482 26 C 3.187084 2.502827 1.520208 2.534755 3.001388 27 C 3.557516 3.558769 2.529382 3.631766 3.688119 28 C 4.185426 4.691584 3.804259 4.784188 4.697668 29 C 4.494132 5.048811 4.347020 5.135726 5.138157 30 C 4.200514 4.366728 3.844402 4.425717 4.666241 31 C 3.551871 3.092125 2.557076 3.118734 3.625089 32 H 3.131246 4.454037 5.157545 6.595831 7.552599 33 H 1.080664 2.847598 3.526516 4.801363 5.821330 34 H 4.364734 2.663508 1.921353 2.472135 3.048944 35 H 4.863028 2.745063 2.170143 1.093044 2.158205 36 H 8.081094 5.685944 5.840129 4.953267 5.697649 37 H 8.534852 6.468601 6.753683 6.299225 7.052473 38 H 9.998058 8.254025 8.482728 8.257845 8.857732 39 H 8.554615 7.242214 6.880364 7.045072 7.164549 40 H 6.798138 5.117186 4.578715 4.582190 4.735990 41 H 3.863767 3.802600 2.722959 3.875159 3.838169 42 H 5.318138 6.093958 5.431341 6.189484 6.109490 43 H 4.863887 5.049454 4.694524 5.099557 5.379637 44 H 2.727871 1.090508 2.193507 2.811141 4.225812 45 H 3.309896 1.091115 2.181701 2.753213 4.188190 46 H 5.988411 4.210903 2.772399 2.166508 1.092399 47 H 6.772865 4.711507 3.507575 2.172276 1.092945 48 H 5.768971 4.233589 2.815855 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726416 6.610153 5.692775 0.000000 20 C 3.590448 2.535615 1.466761 4.226117 0.000000 21 C 4.716931 3.032158 2.500746 3.716796 1.403203 22 C 5.971902 4.410157 3.771768 2.451249 2.424117 23 C 6.314503 5.205640 4.263853 1.428932 2.797186 24 C 5.532191 4.942881 3.760029 2.451194 2.424734 25 C 4.148584 3.760440 2.481919 3.717146 1.402993 26 C 3.850544 6.217399 5.715599 10.202034 6.705090 27 C 4.868772 7.214293 6.515893 10.419010 7.308431 28 C 6.129089 8.515550 7.875195 11.751061 8.693013 29 C 6.577130 8.977061 8.523961 12.809244 9.494926 30 C 5.864792 8.201909 7.933825 12.641622 9.044847 31 C 4.514014 6.830180 6.574586 11.406408 7.713091 32 H 6.758710 7.926873 7.031296 8.800925 7.105704 33 H 5.676863 7.564061 7.156357 11.193130 8.008728 34 H 2.412580 4.131550 3.108345 7.020825 3.706418 35 H 2.121051 4.272452 4.332268 9.781110 5.694182 36 H 3.491442 1.081058 2.215523 6.611646 2.942265 37 H 4.824482 2.746876 2.727973 4.584401 2.163215 38 H 6.862378 5.077623 4.648240 2.673125 3.409001 39 H 6.175215 5.882386 4.631249 2.673440 3.409764 40 H 3.766962 4.026886 2.681388 4.593310 2.152999 41 H 4.889189 7.110242 6.236237 9.646788 6.839686 42 H 7.644922 10.048578 9.603925 13.824364 10.567540 43 H 6.510092 8.765734 8.639060 13.542079 9.826076 44 H 3.359283 5.080073 4.953191 9.799767 6.063420 45 H 2.559115 3.872558 3.486216 8.044694 4.415632 46 H 2.756284 4.797750 4.168791 8.517911 5.050193 47 H 2.702929 4.532656 4.420972 9.432972 5.596819 48 H 3.435155 5.726835 5.396879 10.189253 6.502775 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411227 1.403059 0.000000 24 C 2.793545 2.431378 1.402167 0.000000 25 C 2.418744 2.793043 2.410856 1.386604 0.000000 26 C 7.967989 8.999652 8.949175 7.849379 6.649520 27 C 8.626960 9.520557 9.268556 8.057345 6.989095 28 C 10.013257 10.904859 10.627428 9.395429 8.354276 29 C 10.780199 11.772936 11.622212 10.443994 9.319449 30 C 10.267473 11.363573 11.376843 10.291300 9.073632 31 C 8.911911 10.034662 10.110750 9.076572 7.823963 32 H 7.865400 8.297431 8.020956 7.270776 6.783032 33 H 9.012781 9.970632 10.030383 9.139820 8.091135 34 H 5.029816 5.920537 5.767950 4.661170 3.470778 35 H 6.797962 8.064105 8.383658 7.524501 6.151326 36 H 2.940039 4.261534 5.278863 5.290436 4.290544 37 H 1.085433 2.135515 3.390983 3.878746 3.406596 38 H 2.149492 1.085107 2.159833 3.413320 3.878109 39 H 3.878755 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877697 3.395891 2.144949 1.084694 41 H 8.174265 8.951532 8.567818 7.305546 6.341021 42 H 11.858764 12.839041 12.658812 11.460782 10.359792 43 H 11.003330 12.152309 12.248385 11.207893 9.956655 44 H 7.009008 8.164340 8.484998 7.726766 6.498023 45 H 5.334403 6.431931 6.740067 6.042487 4.861839 46 H 6.414692 7.393626 7.255646 6.089205 4.861882 47 H 6.811094 7.960417 8.092338 7.110079 5.798259 48 H 7.818068 8.910434 8.888897 7.764430 6.488271 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397721 1.386502 32 H 5.507306 5.412241 6.187567 6.972867 7.047386 33 H 3.029386 3.508762 3.876215 3.858890 3.416966 34 H 3.192586 3.612349 4.998958 5.878806 5.632093 35 H 2.761866 4.048079 5.009121 5.062321 4.101982 36 H 7.271817 8.289962 9.586954 10.019029 9.199577 37 H 8.272384 9.073402 10.446788 11.099651 10.461967 38 H 9.975276 10.539606 11.924898 12.764255 12.310597 39 H 8.075236 8.096802 9.378955 10.520002 10.510139 40 H 5.840272 6.067354 7.410380 8.422106 8.265115 41 H 2.147221 1.082981 2.149436 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383489 2.165420 1.084906 44 H 2.739432 3.977599 4.907968 4.960374 4.030947 45 H 3.453174 4.465101 5.683949 6.108622 5.413810 46 H 3.330031 3.685482 4.786069 5.491226 5.257721 47 H 4.009205 4.748949 5.679602 6.002457 5.433543 48 H 2.665090 3.207619 3.966933 4.283524 3.885931 31 32 33 34 35 31 C 0.000000 32 H 6.363741 0.000000 33 H 2.966029 4.162851 0.000000 34 H 4.428284 4.985618 4.936285 0.000000 35 H 2.822196 7.099963 4.713789 3.478325 0.000000 36 H 7.829358 8.731971 8.488246 5.171442 5.219357 37 H 9.082514 8.325793 9.186902 5.558704 6.815449 38 H 10.966893 9.046345 10.806853 6.942801 8.936770 39 H 9.374272 7.323871 9.421091 4.961519 8.060665 40 H 7.073754 6.435710 7.515756 2.703019 5.604239 41 H 3.371248 5.057633 4.094034 3.176230 4.531424 42 H 3.392061 7.729967 4.620943 6.934222 6.071507 43 H 2.137773 7.851827 3.940333 6.552802 4.572823 44 H 2.797359 5.163321 2.684264 3.641852 2.564919 45 H 4.096417 4.613587 3.793032 2.552821 3.055634 46 H 4.260104 7.310226 6.158642 2.615575 3.063796 47 H 4.433335 8.529889 6.745859 3.862379 2.517328 48 H 3.079621 7.765007 5.621519 3.717260 2.482363 36 37 38 39 40 36 H 0.000000 37 H 2.324835 0.000000 38 H 4.726957 2.462524 0.000000 39 H 6.304215 4.963924 4.307898 0.000000 40 H 4.757368 4.302272 4.962781 2.477740 0.000000 41 H 8.185447 8.732015 9.991595 7.243188 5.377414 42 H 11.087161 12.184174 13.834843 11.494556 9.442825 43 H 9.714940 11.114621 13.068629 11.478505 9.188219 44 H 5.965983 7.011620 8.965309 8.253380 6.074658 45 H 4.771317 5.428359 7.243994 6.627357 4.575181 46 H 5.813986 6.860844 8.424719 6.308663 3.967758 47 H 5.432678 7.011824 8.900458 7.515371 5.117027 48 H 6.732072 8.111632 9.907423 8.018048 5.634613 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956555 2.523286 0.000000 44 H 4.465629 5.956989 4.509843 0.000000 45 H 4.539662 7.164250 6.067673 1.773164 0.000000 46 H 3.523829 6.455138 6.092752 4.758797 4.400551 47 H 4.916969 6.925702 6.014404 4.911382 4.844923 48 H 3.563080 5.188406 4.586174 4.420204 4.745670 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327056 0.0737502 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8658129742 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8114065428 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= -0.000033 -0.000009 0.000014 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1649. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2446 1441. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1649. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2391 71. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000192 -0.000003066 -0.000001865 2 9 -0.000000311 -0.000001665 -0.000000976 3 9 0.000002299 0.000002607 0.000001165 4 8 0.000000691 0.000000743 0.000000063 5 7 -0.000002236 0.000001107 0.000000557 6 7 -0.000001824 0.000001387 0.000001361 7 7 -0.000002915 0.000002075 0.000001743 8 7 0.000000204 -0.000000813 -0.000000644 9 7 -0.000000003 0.000002048 0.000001100 10 6 -0.000002672 0.000002184 0.000002203 11 6 -0.000002536 0.000001092 0.000001343 12 6 -0.000001544 -0.000000741 -0.000000155 13 6 0.000000276 0.000000051 -0.000000261 14 6 0.000000742 -0.000001388 -0.000000854 15 6 0.000002332 -0.000000919 -0.000000937 16 6 0.000000399 -0.000001744 -0.000001188 17 6 -0.000000504 -0.000002435 -0.000001731 18 6 0.000000155 -0.000001491 -0.000000727 19 6 0.000000453 0.000001214 0.000001171 20 6 0.000000041 -0.000000682 -0.000000290 21 6 -0.000000761 -0.000000955 -0.000000827 22 6 -0.000000465 -0.000000460 -0.000000180 23 6 -0.000000224 0.000000831 0.000000488 24 6 0.000000739 0.000001117 0.000000419 25 6 0.000000715 0.000000373 0.000000130 26 6 0.000000409 0.000000189 0.000000095 27 6 0.000001393 0.000001255 0.000000445 28 6 0.000001095 0.000001601 0.000001131 29 6 0.000001260 0.000000885 0.000000188 30 6 0.000000607 -0.000000257 -0.000000281 31 6 -0.000000190 -0.000000491 -0.000000132 32 1 -0.000002968 0.000003104 0.000002452 33 1 -0.000002265 0.000000718 0.000000909 34 1 0.000000638 0.000000240 0.000000495 35 1 0.000000295 -0.000001924 -0.000001362 36 1 -0.000000586 -0.000003174 -0.000001830 37 1 -0.000001292 -0.000001845 -0.000000963 38 1 -0.000001216 -0.000000665 -0.000000189 39 1 0.000001383 0.000001889 0.000001005 40 1 0.000001304 0.000000706 0.000000185 41 1 0.000001419 0.000001861 0.000000900 42 1 0.000001334 0.000001143 0.000000525 43 1 0.000000111 -0.000000813 -0.000000548 44 1 -0.000001886 -0.000000958 -0.000000502 45 1 -0.000001712 -0.000000521 0.000000002 46 1 0.000002706 -0.000000443 -0.000000772 47 1 0.000002698 -0.000002001 -0.000001753 48 1 0.000002605 -0.000000970 -0.000001108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003174 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 0.000000433 RMS 0.000000088 Search for a local minimum. Step number 84 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 84 DE= 7.28D-12 DEPred=-2.03D-11 R=-3.59D-01 Trust test=-3.59D-01 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 ITU= 0 -1 0 0 Eigenvalues --- 0.00232 0.00304 0.00325 0.00463 0.00680 Eigenvalues --- 0.00876 0.00971 0.01511 0.01620 0.01656 Eigenvalues --- 0.01812 0.01903 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02157 0.02171 0.02181 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02242 0.02289 0.02318 0.02433 Eigenvalues --- 0.02494 0.02636 0.02995 0.03394 0.04685 Eigenvalues --- 0.04816 0.04908 0.05256 0.05524 0.05558 Eigenvalues --- 0.05637 0.06061 0.06239 0.06710 0.07265 Eigenvalues --- 0.07355 0.08458 0.08505 0.09365 0.12735 Eigenvalues --- 0.15039 0.15712 0.15819 0.15916 0.15988 Eigenvalues --- 0.15999 0.16002 0.16005 0.16009 0.16019 Eigenvalues --- 0.16041 0.16108 0.16169 0.17006 0.18565 Eigenvalues --- 0.19297 0.20674 0.21395 0.22013 0.22177 Eigenvalues --- 0.22621 0.22975 0.23411 0.23733 0.23990 Eigenvalues --- 0.24409 0.24739 0.24966 0.25001 0.25090 Eigenvalues --- 0.25251 0.25531 0.25835 0.26050 0.27696 Eigenvalues --- 0.28071 0.29308 0.29799 0.30302 0.30646 Eigenvalues --- 0.31964 0.33758 0.34388 0.34463 0.34587 Eigenvalues --- 0.34605 0.34841 0.34900 0.34983 0.35303 Eigenvalues --- 0.35366 0.35390 0.35421 0.35431 0.35458 Eigenvalues --- 0.35660 0.35921 0.36060 0.36784 0.37230 Eigenvalues --- 0.40969 0.41450 0.42159 0.42306 0.42919 Eigenvalues --- 0.42960 0.43764 0.45377 0.46367 0.46584 Eigenvalues --- 0.46813 0.47010 0.47215 0.47353 0.47795 Eigenvalues --- 0.48241 0.48421 0.49560 0.51921 0.52259 Eigenvalues --- 0.53358 0.54204 0.54940 0.56175 0.59502 Eigenvalues --- 0.63897 0.67613 1.25906 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-1.09590544D-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= 2.32165194D-03 Quartic linear search produced a step of -0.54701. Iteration 1 RMS(Cart)= 0.00001667 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 0.00000 0.00000 0.00000 0.00000 3.27922 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56181 -0.00000 -0.00000 -0.00000 -0.00000 2.56181 R4 2.54428 0.00000 0.00000 0.00000 0.00000 2.54429 R5 2.65515 0.00000 -0.00000 0.00000 0.00000 2.65515 R6 1.84976 0.00000 0.00000 0.00000 0.00000 1.84976 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54119 -0.00000 -0.00000 -0.00000 -0.00000 2.54119 R9 2.72580 0.00000 0.00000 0.00000 0.00000 2.72580 R10 2.49746 -0.00000 -0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49830 -0.00000 -0.00000 0.00000 0.00000 2.49830 R13 2.46475 -0.00000 -0.00000 -0.00000 -0.00000 2.46475 R14 2.60059 -0.00000 -0.00000 0.00000 -0.00000 2.60059 R15 2.19841 -0.00000 -0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 -0.00000 -0.00000 -0.00000 -0.00000 2.93705 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 -0.00000 0.00000 2.95338 R22 2.87278 -0.00000 -0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 -0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 -0.00000 0.00000 -0.00000 2.83815 R25 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R26 2.06433 0.00000 -0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 -0.00000 0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 -0.00000 -0.00000 -0.00000 2.77178 R32 2.70029 0.00000 0.00000 -0.00000 0.00000 2.70029 R33 2.65167 -0.00000 -0.00000 -0.00000 -0.00000 2.65167 R34 2.65127 -0.00000 -0.00000 0.00000 -0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65140 -0.00000 -0.00000 -0.00000 -0.00000 2.65140 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64971 0.00000 0.00000 -0.00000 0.00000 2.64971 R40 2.62030 -0.00000 -0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 -0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 -0.00000 -0.00000 0.00000 -0.00000 2.63934 R45 2.62198 -0.00000 -0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 -0.00000 -0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 0.00000 -0.00000 0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 -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 1.56443 -0.00000 -0.00000 -0.00000 -0.00000 1.56443 A2 1.85047 0.00000 0.00000 0.00000 0.00000 1.85047 A3 1.91559 -0.00000 -0.00000 -0.00000 -0.00000 1.91559 A4 2.11243 0.00000 0.00000 0.00000 0.00000 2.11243 A5 2.25108 -0.00000 -0.00000 -0.00000 -0.00000 2.25108 A6 1.78642 0.00000 -0.00000 0.00000 0.00000 1.78642 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96125 0.00000 -0.00000 0.00000 0.00000 1.96125 A9 2.01067 -0.00000 -0.00000 -0.00000 -0.00000 2.01067 A10 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15103 -0.00000 -0.00000 -0.00000 -0.00000 2.15103 A12 1.92756 0.00000 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 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90268 -0.00000 -0.00000 -0.00000 -0.00000 1.90267 A17 1.86640 -0.00000 0.00000 -0.00000 0.00000 1.86640 A18 1.93475 -0.00000 -0.00000 -0.00000 -0.00000 1.93475 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89779 0.00000 0.00000 0.00000 0.00000 1.89779 A21 1.91674 0.00000 0.00000 0.00000 0.00000 1.91674 A22 1.93029 0.00000 -0.00000 0.00000 -0.00000 1.93029 A23 1.87349 -0.00000 0.00000 -0.00000 -0.00000 1.87349 A24 1.91044 -0.00000 -0.00000 -0.00000 -0.00000 1.91044 A25 1.90219 -0.00000 -0.00000 -0.00000 -0.00000 1.90219 A26 1.93023 0.00000 0.00000 0.00000 0.00000 1.93023 A27 1.93974 0.00000 -0.00000 -0.00000 -0.00000 1.93973 A28 1.91418 0.00000 -0.00000 0.00000 -0.00000 1.91418 A29 1.89003 -0.00000 0.00000 -0.00000 0.00000 1.89003 A30 1.91405 0.00000 0.00000 -0.00000 0.00000 1.91405 A31 1.90935 0.00000 0.00000 0.00000 0.00000 1.90935 A32 1.89582 -0.00000 0.00000 -0.00000 0.00000 1.89582 A33 1.92139 0.00000 0.00000 -0.00000 0.00000 1.92139 A34 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A35 1.92829 0.00000 -0.00000 0.00000 0.00000 1.92829 A36 1.89764 -0.00000 -0.00000 -0.00000 -0.00000 1.89764 A37 1.89452 -0.00000 -0.00000 -0.00000 -0.00000 1.89452 A38 1.89240 -0.00000 -0.00000 -0.00000 -0.00000 1.89240 A39 1.98203 -0.00000 -0.00000 -0.00000 -0.00000 1.98203 A40 2.15581 0.00000 0.00000 -0.00000 0.00000 2.15581 A41 2.14534 0.00000 -0.00000 0.00000 -0.00000 2.14534 A42 1.92651 0.00000 -0.00000 0.00000 0.00000 1.92651 A43 2.10815 0.00000 0.00000 0.00000 0.00000 2.10815 A44 2.24823 -0.00000 -0.00000 -0.00000 -0.00000 2.24822 A45 1.99045 -0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08372 0.00000 -0.00000 -0.00000 -0.00000 2.08372 A47 2.20894 0.00000 -0.00000 0.00000 0.00000 2.20895 A48 2.11562 -0.00000 -0.00000 0.00000 -0.00000 2.11562 A49 2.08943 -0.00000 -0.00000 0.00000 -0.00000 2.08943 A50 2.07813 0.00000 0.00000 -0.00000 0.00000 2.07813 A51 2.10696 -0.00000 -0.00000 0.00000 -0.00000 2.10696 A52 2.09791 -0.00000 -0.00000 0.00000 -0.00000 2.09791 A53 2.07814 0.00000 0.00000 -0.00000 0.00000 2.07814 A54 2.08860 0.00000 -0.00000 0.00000 0.00000 2.08860 A55 2.10152 0.00000 0.00000 -0.00000 -0.00000 2.10152 A56 2.09302 -0.00000 0.00000 0.00000 0.00000 2.09302 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09348 -0.00000 -0.00000 0.00000 -0.00000 2.09348 A59 2.09722 -0.00000 0.00000 -0.00000 0.00000 2.09722 A60 2.08824 0.00000 -0.00000 0.00000 -0.00000 2.08824 A61 2.09302 -0.00000 -0.00000 -0.00000 -0.00000 2.09302 A62 2.10192 0.00000 0.00000 -0.00000 0.00000 2.10192 A63 2.10717 -0.00000 -0.00000 0.00000 -0.00000 2.10717 A64 2.08254 -0.00000 -0.00000 0.00000 -0.00000 2.08254 A65 2.09345 0.00000 0.00000 -0.00000 0.00000 2.09345 A66 2.10013 0.00000 -0.00000 -0.00000 -0.00000 2.10013 A67 2.13671 -0.00000 0.00000 0.00000 0.00000 2.13671 A68 2.04572 0.00000 0.00000 0.00000 0.00000 2.04572 A69 2.09382 -0.00000 -0.00000 -0.00000 -0.00000 2.09382 A70 2.08747 0.00000 0.00000 0.00000 0.00000 2.08747 A71 2.10189 0.00000 0.00000 0.00000 0.00000 2.10189 A72 2.07048 -0.00000 -0.00000 -0.00000 -0.00000 2.07048 A73 2.07697 -0.00000 -0.00000 -0.00000 -0.00000 2.07697 A74 2.13573 0.00000 0.00000 0.00000 0.00000 2.13573 A75 2.06327 -0.00000 -0.00000 -0.00000 -0.00000 2.06327 A76 2.10042 0.00000 0.00000 0.00000 0.00000 2.10042 A77 2.11950 0.00000 0.00000 -0.00000 0.00000 2.11950 A78 2.08233 0.00000 0.00000 0.00000 0.00000 2.08233 A79 2.11929 0.00000 0.00000 0.00000 0.00000 2.11929 A80 2.08156 -0.00000 -0.00000 -0.00000 -0.00000 2.08156 A81 2.08326 -0.00000 0.00000 0.00000 0.00000 2.08326 A82 2.05437 0.00000 0.00000 0.00000 0.00000 2.05437 A83 2.14550 -0.00000 -0.00000 -0.00000 -0.00000 2.14550 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14206 0.00000 -0.00000 0.00000 0.00000 3.14206 D1 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D2 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 D3 0.00746 -0.00000 -0.00000 -0.00000 -0.00000 0.00746 D4 -3.10984 -0.00000 0.00000 -0.00000 0.00000 -3.10984 D5 1.28385 -0.00000 0.00000 -0.00000 -0.00000 1.28385 D6 -0.82652 0.00000 0.00000 -0.00000 -0.00000 -0.82652 D7 -2.93370 -0.00000 -0.00000 -0.00000 -0.00000 -2.93370 D8 0.00848 -0.00000 -0.00000 0.00000 0.00000 0.00848 D9 3.06138 -0.00000 -0.00000 -0.00000 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0.00000 3.14113 D119 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D120 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13079 -0.00000 -0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 -0.00000 -0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 -0.00000 -0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 -0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.496738D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995443 7.984297 6.706313 2 9 0 -2.014303 10.796742 2.824212 3 9 0 2.463726 9.476348 0.054269 4 8 0 1.049213 8.394197 4.507365 5 7 0 1.083040 11.160033 5.095513 6 7 0 2.108693 10.875572 5.924558 7 7 0 2.700876 12.490032 4.453931 8 7 0 -0.529431 7.361502 6.476604 9 7 0 3.814989 4.264239 11.912594 10 6 0 3.051106 11.699980 5.501675 11 6 0 1.454083 12.114986 4.224471 12 6 0 -0.144467 10.404111 5.144605 13 6 0 -0.084091 9.167664 4.204840 14 6 0 -1.387655 8.322022 4.372605 15 6 0 -1.376631 7.099759 3.447387 16 6 0 -1.519683 7.874240 5.800090 17 6 0 -2.201416 7.296717 8.061958 18 6 0 -0.888168 7.035721 7.764634 19 6 0 3.016089 4.736460 11.211061 20 6 0 0.111763 6.450626 8.664182 21 6 0 -0.089866 6.417285 10.052423 22 6 0 0.857260 5.852832 10.892010 23 6 0 2.034530 5.316025 10.349380 24 6 0 2.251863 5.351056 8.964601 25 6 0 1.295157 5.914817 8.134204 26 6 0 0.062855 9.644521 2.768858 27 6 0 1.203643 9.323506 2.033383 28 6 0 1.350562 9.800488 0.738764 29 6 0 0.394171 10.599682 0.128424 30 6 0 -0.749349 10.926288 0.851619 31 6 0 -0.894019 10.448224 2.145030 32 1 0 4.024366 11.736123 5.972273 33 1 0 0.792808 12.501731 3.462252 34 1 0 0.850015 7.941968 5.352325 35 1 0 -2.242499 8.956749 4.125405 36 1 0 -2.739549 7.104409 8.979627 37 1 0 -0.985695 6.851832 10.484654 38 1 0 0.697471 5.832381 11.965092 39 1 0 3.163837 4.934681 8.549077 40 1 0 1.454577 5.937082 7.061520 41 1 0 1.972601 8.706125 2.481035 42 1 0 0.543379 10.955653 -0.885232 43 1 0 -1.529826 11.547841 0.425534 44 1 0 -0.974922 11.057095 4.874119 45 1 0 -0.276428 10.078954 6.177752 46 1 0 -0.498374 6.482906 3.651086 47 1 0 -2.273733 6.494763 3.601390 48 1 0 -1.346479 7.412753 2.400484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893178 0.000000 3 F 8.733753 5.428514 0.000000 4 O 4.621973 4.241504 4.796036 0.000000 5 N 5.414241 3.858021 5.491377 2.827881 0.000000 6 N 5.918008 5.159211 6.045177 3.047647 1.349147 7 N 7.604139 5.268409 5.338123 4.416639 2.190415 8 N 2.553793 5.229310 7.394454 2.726991 4.351588 9 N 9.344848 12.619546 13.023512 8.918716 10.074132 10 C 7.198487 5.800260 5.913018 3.990542 2.080816 11 C 6.558995 3.965878 5.037099 3.753427 1.344738 12 C 4.052468 3.005773 5.794388 2.422953 1.442429 13 C 4.016677 2.878498 4.879949 1.405045 2.474880 14 C 2.853986 2.985707 5.900307 2.441658 3.831610 15 C 3.744805 3.802980 5.648873 2.946837 5.025150 16 C 1.735287 4.200180 7.172779 2.922451 4.250533 17 C 1.714940 6.302315 9.520369 4.940262 5.874748 18 C 2.541740 6.310406 8.754518 4.026004 5.293375 19 C 8.184113 11.505263 12.134481 7.885884 9.077383 20 C 3.979966 7.583807 9.424295 4.683526 5.988096 21 C 4.700463 8.667763 10.762981 5.996111 6.959908 22 C 6.075074 9.888249 11.539810 6.874523 7.862362 23 C 6.759604 10.151820 11.112237 6.676461 7.915863 24 C 6.290313 9.249867 9.821249 5.529378 7.076736 25 C 4.973014 7.936103 8.907042 4.400202 6.065552 26 C 5.254816 2.375976 3.627872 2.357673 2.958188 27 C 6.423557 3.626432 2.351183 2.647272 3.572676 28 C 7.602497 4.082148 1.346378 4.033710 4.571783 29 C 7.848462 3.620339 2.355936 4.946551 5.045841 30 C 6.926594 2.346916 3.614131 4.796957 4.628491 31 C 5.593946 1.355652 4.073115 3.684536 3.622263 32 H 7.993292 6.874463 6.524182 4.708073 3.122816 33 H 6.729189 3.345737 4.853787 4.246155 2.133525 34 H 4.077085 4.769214 5.746980 0.978850 3.236695 35 H 2.858964 2.265116 6.244413 3.361210 4.105458 36 H 2.451049 7.214461 10.600103 6.001617 6.793131 37 H 4.426897 8.677714 11.295110 6.499825 7.202993 38 H 6.776659 10.749618 12.580376 7.893309 8.701934 39 H 7.115663 9.692830 9.658087 5.724973 7.416995 40 H 4.911206 7.321489 7.914945 3.567274 5.593071 41 H 6.561667 4.514848 2.592999 2.248545 3.694384 42 H 8.887282 4.508544 2.599758 5.991413 6.008521 43 H 7.368518 2.559790 4.514131 5.766997 5.365274 44 H 4.108714 2.313053 6.128133 3.364916 2.072395 45 H 3.472753 3.844692 6.735623 2.717705 2.046491 46 H 4.221841 4.646605 5.538215 2.604088 5.144196 47 H 3.518540 4.379308 6.626872 3.933270 5.938441 48 H 4.646064 3.475186 4.927556 3.337892 5.216115 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428673 6.389672 0.000000 9 N 9.081726 11.159596 7.616890 0.000000 10 C 1.321598 1.358164 5.709039 9.847520 0.000000 11 C 2.203397 1.322046 5.621569 11.239010 2.086615 12 C 2.430500 3.595007 3.343634 9.958966 3.466766 13 C 3.268437 4.342375 2.936232 9.932566 4.233659 14 C 4.599307 5.839092 2.466974 10.019209 5.691045 15 C 5.704439 6.833318 3.156329 10.327286 6.707234 16 C 4.710477 6.397718 1.304289 8.879952 5.968035 17 C 5.996142 8.001303 2.305012 7.760184 7.316609 18 C 5.206871 7.320621 1.376171 6.856120 6.511081 19 C 8.152249 10.289608 6.471216 1.163350 9.004938 20 C 5.574354 7.804111 2.454857 5.389467 6.796831 21 C 6.461365 8.718348 3.724411 4.831537 7.647344 22 C 7.174230 9.428690 4.867731 3.509043 8.249715 23 C 7.105850 9.309496 5.075063 2.592283 8.080133 24 C 6.307347 8.456520 4.238822 3.509302 7.275952 25 C 5.491217 7.665109 2.858261 4.832204 6.594063 26 C 3.957194 4.230314 4.394356 11.253172 4.541238 27 C 4.285938 4.257657 5.157055 11.402374 4.592362 28 C 5.350050 4.781157 6.511977 12.711331 5.402337 29 C 6.050692 5.253982 7.185975 13.809653 6.094406 30 C 5.822859 5.227428 6.663072 13.695301 6.055170 31 C 4.846002 4.735322 5.331352 12.482858 5.328974 32 H 2.100625 2.150666 6.334723 9.547791 1.081667 33 H 3.230928 2.150416 6.103818 12.181878 3.146738 34 H 3.243109 4.991761 1.871848 8.084176 4.357724 35 H 5.084458 6.085144 3.317763 10.924886 6.118962 36 H 6.860071 8.892980 3.349006 7.722101 8.169891 37 H 6.823503 9.041555 4.066006 5.637484 8.039302 38 H 7.994584 10.235013 5.828122 3.490093 9.041243 39 H 6.579940 8.606269 4.881068 3.490952 7.420824 40 H 5.109720 7.161978 2.511451 5.648263 6.180050 41 H 4.072207 4.329048 4.902320 10.586740 4.387551 42 H 6.987837 5.959512 8.262293 14.807526 6.901833 43 H 6.627973 5.917309 7.425744 14.614050 6.839246 44 H 3.262676 3.967538 4.052633 10.891570 4.125049 45 H 2.527352 4.201094 2.745519 9.134497 3.762617 46 H 5.591152 6.853125 2.959129 9.580193 6.575815 47 H 6.617723 7.836888 3.472849 10.541532 7.685003 48 H 6.028966 6.810029 4.157517 11.270942 6.880149 11 12 13 14 15 11 C 0.000000 12 C 2.515770 0.000000 13 C 3.324616 1.554222 0.000000 14 C 4.741728 2.544915 1.562860 0.000000 15 C 5.811136 3.913761 2.553552 1.532997 0.000000 16 C 5.413851 2.953155 2.505732 1.501884 2.481028 17 C 7.162730 4.732640 4.781304 3.914689 4.691837 18 C 6.619503 4.331707 4.226565 3.661955 4.345264 19 C 10.280804 8.883314 8.850639 8.888965 9.227990 20 C 7.321054 5.299351 5.225551 4.916097 5.463666 21 C 8.295335 6.323324 6.462107 6.129650 6.763729 22 C 9.166615 7.399341 7.522798 7.323878 7.871944 23 C 9.169367 7.597784 7.555067 7.514600 7.902862 24 C 8.297953 6.772601 6.532878 6.569563 6.831074 25 C 7.331668 5.582471 5.284244 5.209774 5.523477 26 C 3.187086 2.502826 1.520208 2.534756 3.001389 27 C 3.557519 3.558766 2.529382 3.631770 3.688126 28 C 4.185424 4.691579 3.804258 4.784192 4.697676 29 C 4.494125 5.048807 4.347020 5.135729 5.138163 30 C 4.200505 4.366725 3.844402 4.425718 4.666243 31 C 3.551866 3.092124 2.557076 3.118734 3.625089 32 H 3.131246 4.454038 5.157540 6.595831 7.552595 33 H 1.080664 2.847597 3.526527 4.801367 5.821339 34 H 4.364748 2.663511 1.921355 2.472136 3.048943 35 H 4.863023 2.745062 2.170143 1.093044 2.158205 36 H 8.081086 5.685937 5.840126 4.953267 5.697653 37 H 8.534822 6.468575 6.753667 6.299220 7.052476 38 H 9.998040 8.254006 8.482715 8.257840 8.857734 39 H 8.554662 7.242235 6.880375 7.045074 7.164541 40 H 6.798187 5.117212 4.578731 4.582192 4.735981 41 H 3.863775 3.802596 2.722958 3.875163 3.838177 42 H 5.318129 6.093954 5.431341 6.189487 6.109497 43 H 4.863876 5.049452 4.694523 5.099557 5.379637 44 H 2.727864 1.090508 2.193506 2.811137 4.225808 45 H 3.309894 1.091115 2.181702 2.753215 4.188191 46 H 5.988420 4.210902 2.772399 2.166508 1.092399 47 H 6.772868 4.711506 3.507575 2.172276 1.092945 48 H 5.768975 4.233587 2.815855 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726415 6.610153 5.692775 0.000000 20 C 3.590448 2.535615 1.466761 4.226117 0.000000 21 C 4.716929 3.032160 2.500745 3.716796 1.403202 22 C 5.971900 4.410159 3.771767 2.451249 2.424116 23 C 6.314502 5.205639 4.263852 1.428932 2.797185 24 C 5.532191 4.942879 3.760028 2.451194 2.424733 25 C 4.148584 3.760438 2.481919 3.717146 1.402993 26 C 3.850544 6.217397 5.715598 10.202032 6.705089 27 C 4.868774 7.214293 6.515893 10.419007 7.308429 28 C 6.129091 8.515550 7.875195 11.751058 8.693012 29 C 6.577132 8.977061 8.523961 12.809241 9.494925 30 C 5.864792 8.201907 7.933824 12.641619 9.044845 31 C 4.514013 6.830178 6.574584 11.406406 7.713089 32 H 6.758717 7.926882 7.031310 8.800954 7.105724 33 H 5.676863 7.564050 7.156356 11.193143 8.008731 34 H 2.412581 4.131549 3.108344 7.020822 3.706416 35 H 2.121051 4.272452 4.332268 9.781109 5.694181 36 H 3.491442 1.081058 2.215522 6.611645 2.942264 37 H 4.824479 2.746881 2.727973 4.584402 2.163215 38 H 6.862376 5.077626 4.648240 2.673125 3.409001 39 H 6.175216 5.882384 4.631249 2.673440 3.409764 40 H 3.766963 4.026881 2.681387 4.593311 2.152999 41 H 4.889193 7.110243 6.236238 9.646784 6.839686 42 H 7.644924 10.048579 9.603925 13.824361 10.567539 43 H 6.510092 8.765732 8.639058 13.542076 9.826074 44 H 3.359279 5.080064 4.953186 9.799767 6.063417 45 H 2.559116 3.872552 3.486214 8.044694 4.415631 46 H 2.756284 4.797753 4.168791 8.517907 5.050192 47 H 2.702930 4.532662 4.420975 9.432970 5.596820 48 H 3.435155 5.726838 5.396879 10.189249 6.502774 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411227 1.403059 0.000000 24 C 2.793545 2.431378 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967979 8.999644 8.949173 7.849384 6.649527 27 C 8.626950 9.520547 9.268553 8.057351 6.989102 28 C 10.013248 10.904849 10.627425 9.395434 8.354283 29 C 10.780189 11.772927 11.622209 10.443999 9.319456 30 C 10.267464 11.363565 11.376841 10.291305 9.073638 31 C 8.911901 10.034653 10.110748 9.076576 7.823968 32 H 7.865402 8.297437 8.020983 7.270823 6.783076 33 H 9.012765 9.970622 10.030393 9.139849 8.091163 34 H 5.029807 5.920528 5.767947 4.661174 3.470785 35 H 6.797958 8.064102 8.383657 7.524502 6.151328 36 H 2.940042 4.261536 5.278861 5.290431 4.290539 37 H 1.085433 2.135515 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413320 3.878109 39 H 3.878755 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144949 1.084694 41 H 8.174256 8.951522 8.567815 7.305552 6.341029 42 H 11.858755 12.839032 12.658809 11.460787 10.359799 43 H 11.003320 12.152301 12.248383 11.207898 9.956660 44 H 7.008993 8.164328 8.484997 7.726776 6.498034 45 H 5.334388 6.431919 6.740067 6.042499 4.861854 46 H 6.414693 7.393626 7.255643 6.089197 4.861875 47 H 6.811101 7.960422 8.092337 7.110071 5.798251 48 H 7.818068 8.910434 8.888894 7.764424 6.488266 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507289 5.412213 6.187530 6.972832 7.047360 33 H 3.029401 3.508784 3.876234 3.858900 3.416968 34 H 3.192587 3.612350 4.998958 5.878807 5.632094 35 H 2.761867 4.048082 5.009124 5.062324 4.101983 36 H 7.271815 8.289962 9.586954 10.019029 9.199575 37 H 8.272368 9.073387 10.446772 11.099635 10.461951 38 H 9.975264 10.539592 11.924884 12.764242 12.310584 39 H 8.075247 8.096814 9.378967 10.520013 10.510149 40 H 5.840287 6.067371 7.410396 8.422121 8.265128 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383488 2.165420 1.084906 44 H 2.739429 3.977595 4.907963 4.960370 4.030943 45 H 3.453173 4.465098 5.683945 6.108619 5.413809 46 H 3.330032 3.685489 4.786077 5.491232 5.257723 47 H 4.009206 4.748956 5.679609 6.002464 5.433545 48 H 2.665091 3.207626 3.966941 4.283531 3.885934 31 32 33 34 35 31 C 0.000000 32 H 6.363724 0.000000 33 H 2.966033 4.162851 0.000000 34 H 4.428285 4.985624 4.936303 0.000000 35 H 2.822195 7.099960 4.713784 3.478327 0.000000 36 H 7.829356 8.731981 8.488231 5.171441 5.219358 37 H 9.082498 8.325778 9.186869 5.558690 6.815444 38 H 10.966881 9.046340 10.806832 6.942789 8.936766 39 H 9.374282 7.323935 9.421136 4.961529 8.060668 40 H 7.073767 6.435771 7.515802 2.703038 5.604242 41 H 3.371248 5.057605 4.094059 3.176230 4.531427 42 H 3.392062 7.729928 4.620951 6.934222 6.071509 43 H 2.137773 7.851803 3.940328 6.552803 4.572823 44 H 2.797356 5.163323 2.684253 3.641853 2.564913 45 H 4.096417 4.613594 3.793027 2.552825 3.055636 46 H 4.260104 7.310223 6.158657 2.615574 3.063796 47 H 4.433334 8.529888 6.745865 3.862379 2.517328 48 H 3.079620 7.764997 5.621530 3.717259 2.482363 36 37 38 39 40 36 H 0.000000 37 H 2.324845 0.000000 38 H 4.726961 2.462525 0.000000 39 H 6.304209 4.963924 4.307898 0.000000 40 H 4.757361 4.302272 4.962781 2.477741 0.000000 41 H 8.185447 8.732000 9.991581 7.243201 5.377433 42 H 11.087162 12.184159 13.834829 11.494568 9.442839 43 H 9.714938 11.114606 13.068616 11.478514 9.188231 44 H 5.965973 7.011594 8.965291 8.253399 6.074680 45 H 4.771310 5.428332 7.243975 6.627378 4.575208 46 H 5.813990 6.860848 8.424721 6.308653 3.967745 47 H 5.432687 7.011837 8.900467 7.515359 5.117011 48 H 6.732076 8.111633 9.907423 8.018041 5.634605 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465625 5.956984 4.509840 0.000000 45 H 4.539659 7.164247 6.067672 1.773165 0.000000 46 H 3.523839 6.455145 6.092753 4.758793 4.400552 47 H 4.916978 6.925709 6.014404 4.911377 4.844925 48 H 3.563087 5.188414 4.586175 4.420199 4.745671 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327057 0.0737501 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8660197800 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8116133230 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals 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-38177.chk" B after Tr= 0.000003 0.000000 -0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= 0.000019 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 1850. Iteration 1 A*A^-1 deviation from orthogonality is 3.69D-15 for 1327 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1624. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2428 95. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 A.U. after 2 cycles NFock= 2 Conv=0.91D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000122 -0.000003034 -0.000001893 2 9 -0.000000454 -0.000001605 -0.000000942 3 9 0.000002083 0.000002633 0.000001310 4 8 0.000000649 0.000000761 0.000000313 5 7 -0.000002111 0.000001050 0.000000367 6 7 -0.000001941 0.000001238 0.000001697 7 7 -0.000003317 0.000002053 0.000001727 8 7 0.000000619 -0.000000967 -0.000000520 9 7 0.000000144 0.000001967 0.000001253 10 6 -0.000002673 0.000002277 0.000002006 11 6 -0.000002134 0.000001322 0.000001095 12 6 -0.000001584 -0.000000493 0.000000025 13 6 0.000000218 -0.000000219 -0.000000076 14 6 0.000000747 -0.000001328 -0.000000951 15 6 0.000002303 -0.000001134 -0.000001136 16 6 0.000000067 -0.000001481 -0.000001245 17 6 -0.000000299 -0.000002554 -0.000001653 18 6 -0.000000034 -0.000001445 -0.000000644 19 6 0.000000207 0.000001338 0.000000941 20 6 -0.000000009 -0.000000649 -0.000000460 21 6 -0.000000664 -0.000001052 -0.000000636 22 6 -0.000000731 -0.000000367 -0.000000109 23 6 -0.000000030 0.000000757 0.000000433 24 6 0.000000826 0.000001107 0.000000453 25 6 0.000000704 0.000000419 0.000000153 26 6 0.000000564 0.000000169 0.000000002 27 6 0.000001268 0.000001267 0.000000484 28 6 0.000001415 0.000001586 0.000000800 29 6 0.000001193 0.000000816 0.000000350 30 6 0.000000511 -0.000000208 -0.000000310 31 6 -0.000000042 -0.000000480 -0.000000270 32 1 -0.000003003 0.000003047 0.000002501 33 1 -0.000002209 0.000000601 0.000000983 34 1 0.000000518 0.000000449 0.000000218 35 1 0.000000349 -0.000001973 -0.000001337 36 1 -0.000000674 -0.000003151 -0.000001895 37 1 -0.000001296 -0.000001893 -0.000000967 38 1 -0.000001226 -0.000000695 -0.000000217 39 1 0.000001403 0.000001929 0.000000989 40 1 0.000001346 0.000000715 0.000000197 41 1 0.000001430 0.000001851 0.000000920 42 1 0.000001352 0.000001140 0.000000497 43 1 0.000000136 -0.000000809 -0.000000543 44 1 -0.000001845 -0.000001018 -0.000000349 45 1 -0.000001708 -0.000000623 -0.000000010 46 1 0.000002727 -0.000000439 -0.000000754 47 1 0.000002727 -0.000001925 -0.000001716 48 1 0.000002601 -0.000000951 -0.000001082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003317 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 0.000000426 RMS 0.000000058 Search for a local minimum. Step number 85 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 85 DE= -2.91D-11 DEPred=-2.50D-11 R= 1.17D+00 Trust test= 1.17D+00 RLast= 5.86D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 ITU= 1 0 -1 0 0 Eigenvalues --- 0.00225 0.00258 0.00312 0.00419 0.00746 Eigenvalues --- 0.00868 0.00966 0.01516 0.01612 0.01656 Eigenvalues --- 0.01812 0.01902 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02182 0.02193 Eigenvalues --- 0.02197 0.02205 0.02216 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02314 0.02440 Eigenvalues --- 0.02493 0.02598 0.03002 0.03396 0.04684 Eigenvalues --- 0.04824 0.04888 0.05263 0.05536 0.05577 Eigenvalues --- 0.05640 0.06077 0.06232 0.06748 0.07338 Eigenvalues --- 0.07387 0.08470 0.08498 0.09381 0.12771 Eigenvalues --- 0.15308 0.15736 0.15853 0.15928 0.15989 Eigenvalues --- 0.16000 0.16002 0.16006 0.16009 0.16021 Eigenvalues --- 0.16048 0.16109 0.16217 0.17154 0.18597 Eigenvalues --- 0.19446 0.20584 0.21459 0.22021 0.22157 Eigenvalues --- 0.22581 0.22973 0.23428 0.23756 0.23998 Eigenvalues --- 0.24404 0.24768 0.24972 0.24988 0.25094 Eigenvalues --- 0.25279 0.25511 0.25834 0.26090 0.27835 Eigenvalues --- 0.28007 0.29312 0.29822 0.30328 0.30671 Eigenvalues --- 0.32065 0.33758 0.34409 0.34472 0.34596 Eigenvalues --- 0.34648 0.34840 0.34898 0.34987 0.35306 Eigenvalues --- 0.35366 0.35392 0.35424 0.35436 0.35463 Eigenvalues --- 0.35662 0.35921 0.36055 0.36784 0.37262 Eigenvalues --- 0.41205 0.41510 0.42312 0.42361 0.42975 Eigenvalues --- 0.43149 0.43845 0.45377 0.46413 0.46600 Eigenvalues --- 0.46829 0.46994 0.47227 0.47396 0.47800 Eigenvalues --- 0.48360 0.48505 0.49590 0.51891 0.52316 Eigenvalues --- 0.53497 0.54361 0.55714 0.56266 0.59735 Eigenvalues --- 0.63713 0.67528 1.25912 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-2.19651340D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.24993706D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000981 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 -0.00000 0.00000 -0.00000 -0.00000 3.27922 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56181 -0.00000 0.00000 0.00000 0.00000 2.56181 R4 2.54429 -0.00000 0.00000 -0.00000 -0.00000 2.54429 R5 2.65515 -0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.84976 0.00000 0.00000 -0.00000 -0.00000 1.84976 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54119 -0.00000 0.00000 -0.00000 -0.00000 2.54119 R9 2.72580 0.00000 0.00000 0.00000 0.00000 2.72580 R10 2.49746 -0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49830 -0.00000 0.00000 -0.00000 -0.00000 2.49830 R13 2.46475 0.00000 0.00000 0.00000 0.00000 2.46475 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 -0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06076 0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 -0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70029 0.00000 0.00000 0.00000 0.00000 2.70029 R33 2.65167 -0.00000 0.00000 0.00000 0.00000 2.65167 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65140 0.00000 0.00000 0.00000 0.00000 2.65140 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64971 0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 -0.00000 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 1.56443 0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85047 -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 0.000060 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.597325D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995442 7.984300 6.706316 2 9 0 -2.014300 10.796746 2.824215 3 9 0 2.463721 9.476338 0.054265 4 8 0 1.049216 8.394200 4.507368 5 7 0 1.083043 11.160039 5.095508 6 7 0 2.108698 10.875583 5.924553 7 7 0 2.700874 12.490038 4.453917 8 7 0 -0.529429 7.361506 6.476608 9 7 0 3.814984 4.264226 11.912596 10 6 0 3.051108 11.699991 5.501664 11 6 0 1.454082 12.114989 4.224461 12 6 0 -0.144463 10.404115 5.144606 13 6 0 -0.084088 9.167666 4.204842 14 6 0 -1.387652 8.322026 4.372608 15 6 0 -1.376629 7.099761 3.447391 16 6 0 -1.519681 7.874245 5.800094 17 6 0 -2.201417 7.296717 8.061960 18 6 0 -0.888168 7.035723 7.764637 19 6 0 3.016085 4.736451 11.211062 20 6 0 0.111762 6.450624 8.664185 21 6 0 -0.089874 6.417269 10.052424 22 6 0 0.857251 5.852813 10.892011 23 6 0 2.034527 5.316018 10.349382 24 6 0 2.251867 5.351065 8.964604 25 6 0 1.295163 5.914828 8.134208 26 6 0 0.062856 9.644522 2.768859 27 6 0 1.203642 9.323502 2.033382 28 6 0 1.350559 9.800481 0.738762 29 6 0 0.394168 10.599676 0.128422 30 6 0 -0.749349 10.926286 0.851618 31 6 0 -0.894017 10.448224 2.145030 32 1 0 4.024368 11.736139 5.972261 33 1 0 0.792805 12.501729 3.462241 34 1 0 0.850017 7.941971 5.352327 35 1 0 -2.242497 8.956752 4.125408 36 1 0 -2.739551 7.104407 8.979628 37 1 0 -0.985709 6.851805 10.484655 38 1 0 0.697455 5.832349 11.965092 39 1 0 3.163846 4.934700 8.549081 40 1 0 1.454588 5.937104 7.061525 41 1 0 1.972600 8.706121 2.481034 42 1 0 0.543375 10.955645 -0.885235 43 1 0 -1.529826 11.547839 0.425534 44 1 0 -0.974921 11.057097 4.874122 45 1 0 -0.276419 10.078959 6.177753 46 1 0 -0.498373 6.482909 3.651091 47 1 0 -2.273731 6.494766 3.601396 48 1 0 -1.346478 7.412754 2.400488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893179 0.000000 3 F 8.733751 5.428514 0.000000 4 O 4.621974 4.241504 4.796036 0.000000 5 N 5.414246 3.858016 5.491379 2.827882 0.000000 6 N 5.918016 5.159207 6.045180 3.047651 1.349147 7 N 7.604143 5.268400 5.338124 4.416642 2.190414 8 N 2.553792 5.229311 7.394454 2.726992 4.351593 9 N 9.344848 12.619549 13.023518 8.918720 10.074146 10 C 7.198494 5.800254 5.913020 3.990546 2.080815 11 C 6.558998 3.965870 5.037100 3.753428 1.344738 12 C 4.052471 3.005771 5.794391 2.422953 1.442430 13 C 4.016678 2.878498 4.879949 1.405045 2.474880 14 C 2.853986 2.985707 5.900305 2.441658 3.831610 15 C 3.744803 3.802982 5.648868 2.946837 5.025150 16 C 1.735287 4.200181 7.172777 2.922452 4.250536 17 C 1.714939 6.302316 9.520369 4.940264 5.874757 18 C 2.541741 6.310407 8.754519 4.026006 5.293384 19 C 8.184114 11.505267 12.134486 7.885888 9.077398 20 C 3.979966 7.583809 9.424297 4.683528 5.988107 21 C 4.700463 8.667770 10.762988 5.996118 6.959930 22 C 6.075074 9.888256 11.539818 6.874530 7.862384 23 C 6.759604 10.151823 11.112240 6.676464 7.915876 24 C 6.290313 9.249865 9.821247 5.529376 7.076739 25 C 4.973015 7.936100 8.907039 4.400198 6.065553 26 C 5.254816 2.375976 3.627872 2.357673 2.958187 27 C 6.423556 3.626433 2.351183 2.647273 3.572677 28 C 7.602496 4.082148 1.346378 4.033711 4.571783 29 C 7.848461 3.620339 2.355936 4.946552 5.045839 30 C 6.926593 2.346917 3.614131 4.796957 4.628488 31 C 5.593946 1.355652 4.073115 3.684536 3.622259 32 H 7.993301 6.874457 6.524185 4.708078 3.122816 33 H 6.729190 3.345726 4.853787 4.246155 2.133525 34 H 4.077086 4.769214 5.746980 0.978850 3.236699 35 H 2.858964 2.265117 6.244410 3.361210 4.105457 36 H 2.451048 7.214462 10.600103 6.001619 6.793141 37 H 4.426897 8.677724 11.295121 6.499835 7.203022 38 H 6.776659 10.749627 12.580387 7.893318 8.701962 39 H 7.115663 9.692826 9.658082 5.724967 7.416991 40 H 4.911207 7.321482 7.914936 3.567263 5.593060 41 H 6.561666 4.514848 2.592999 2.248546 3.694387 42 H 8.887281 4.508544 2.599758 5.991414 6.008519 43 H 7.368518 2.559790 4.514131 5.766998 5.365270 44 H 4.108713 2.313052 6.128138 3.364916 2.072396 45 H 3.472760 3.844694 6.735624 2.717703 2.046491 46 H 4.221839 4.646606 5.538210 2.604088 5.144197 47 H 3.518537 4.379309 6.626867 3.933270 5.938441 48 H 4.646062 3.475188 4.927550 3.337892 5.216114 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428682 6.389678 0.000000 9 N 9.081746 11.159619 7.616891 0.000000 10 C 1.321598 1.358164 5.709048 9.847546 0.000000 11 C 2.203397 1.322045 5.621573 11.239028 2.086615 12 C 2.430501 3.595007 3.343636 9.958973 3.466766 13 C 3.268439 4.342374 2.936233 9.932570 4.233660 14 C 4.599310 5.839091 2.466974 10.019210 5.691047 15 C 5.704442 6.833317 3.156329 10.327284 6.707236 16 C 4.710483 6.397720 1.304290 8.879953 5.968041 17 C 5.996155 8.001313 2.305012 7.760185 7.316622 18 C 5.206884 7.320632 1.376171 6.856121 6.511095 19 C 8.152269 10.289630 6.471216 1.163350 9.004963 20 C 5.574370 7.804126 2.454857 5.389468 6.796849 21 C 6.461393 8.718376 3.724412 4.831537 7.647375 22 C 7.174258 9.428719 4.867732 3.509043 8.249748 23 C 7.105869 9.309516 5.075063 2.592283 8.080156 24 C 6.307354 8.456527 4.238821 3.509303 7.275961 25 C 5.491221 7.665113 2.858259 4.832204 6.594069 26 C 3.957194 4.230311 4.394357 11.253176 4.541237 27 C 4.285941 4.257657 5.157056 11.402379 4.592364 28 C 5.350051 4.781156 6.511977 12.711336 5.402337 29 C 6.050691 5.253977 7.185976 13.809658 6.094403 30 C 5.822857 5.227421 6.663073 13.695306 6.055165 31 C 4.846001 4.735315 5.331353 12.482862 5.328970 32 H 2.100625 2.150667 6.334734 9.547822 1.081667 33 H 3.230929 2.150415 6.103819 12.181892 3.146738 34 H 3.243116 4.991766 1.871849 8.084180 4.357731 35 H 5.084459 6.085141 3.317764 10.924887 6.118962 36 H 6.860085 8.892992 3.349006 7.722102 8.169906 37 H 6.823538 9.041591 4.066008 5.637484 8.039341 38 H 7.994619 10.235050 5.828123 3.490093 9.041284 39 H 6.579938 8.606268 4.881066 3.490952 7.420824 40 H 5.109711 7.161969 2.511448 5.648263 6.180042 41 H 4.072212 4.329051 4.902321 10.586744 4.387556 42 H 6.987836 5.959507 8.262293 14.807531 6.901830 43 H 6.627970 5.917300 7.425744 14.614055 6.839240 44 H 3.262676 3.967539 4.052632 10.891575 4.125049 45 H 2.527351 4.201094 2.745520 9.134501 3.762616 46 H 5.591156 6.853124 2.959129 9.580190 6.575818 47 H 6.617726 7.836886 3.472848 10.541527 7.685005 48 H 6.028968 6.810025 4.157517 11.270940 6.880149 11 12 13 14 15 11 C 0.000000 12 C 2.515771 0.000000 13 C 3.324615 1.554222 0.000000 14 C 4.741726 2.544915 1.562860 0.000000 15 C 5.811133 3.913761 2.553551 1.532997 0.000000 16 C 5.413852 2.953156 2.505732 1.501884 2.481028 17 C 7.162737 4.732645 4.781306 3.914689 4.691834 18 C 6.619511 4.331712 4.226567 3.661956 4.345262 19 C 10.280821 8.883320 8.850642 8.888965 9.227988 20 C 7.321065 5.299356 5.225554 4.916098 5.463664 21 C 8.295358 6.323338 6.462115 6.129652 6.763726 22 C 9.166639 7.399354 7.522805 7.323879 7.871941 23 C 9.169382 7.597791 7.555070 7.514600 7.902860 24 C 8.297957 6.772599 6.532876 6.569561 6.831073 25 C 7.331669 5.582467 5.284241 5.209772 5.523476 26 C 3.187083 2.502826 1.520208 2.534755 3.001388 27 C 3.557519 3.558767 2.529382 3.631768 3.688122 28 C 4.185423 4.691581 3.804259 4.784190 4.697672 29 C 4.494121 5.048809 4.347020 5.135727 5.138160 30 C 4.200499 4.366725 3.844402 4.425717 4.666242 31 C 3.551859 3.092124 2.557076 3.118733 3.625088 32 H 3.131246 4.454038 5.157541 6.595833 7.552598 33 H 1.080663 2.847597 3.526524 4.801362 5.821333 34 H 4.364751 2.663511 1.921354 2.472135 3.048942 35 H 4.863020 2.745062 2.170143 1.093044 2.158205 36 H 8.081095 5.685943 5.840128 4.953267 5.697650 37 H 8.534852 6.468595 6.753679 6.299224 7.052473 38 H 9.998070 8.254023 8.482725 8.257843 8.857730 39 H 8.554658 7.242228 6.880370 7.045072 7.164540 40 H 6.798176 5.117200 4.578722 4.582189 4.735982 41 H 3.863778 3.802598 2.722959 3.875161 3.838173 42 H 5.318126 6.093955 5.431341 6.189485 6.109493 43 H 4.863868 5.049453 4.694524 5.099557 5.379637 44 H 2.727865 1.090508 2.193506 2.811135 4.225806 45 H 3.309894 1.091115 2.181702 2.753217 4.188193 46 H 5.988418 4.210902 2.772398 2.166508 1.092399 47 H 6.772865 4.711506 3.507575 2.172276 1.092945 48 H 5.768970 4.233587 2.815854 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726416 6.610154 5.692775 0.000000 20 C 3.590448 2.535615 1.466760 4.226117 0.000000 21 C 4.716931 3.032159 2.500745 3.716796 1.403202 22 C 5.971901 4.410158 3.771767 2.451249 2.424116 23 C 6.314502 5.205640 4.263852 1.428932 2.797185 24 C 5.532191 4.942880 3.760028 2.451194 2.424734 25 C 4.148584 3.760439 2.481919 3.717147 1.402993 26 C 3.850544 6.217398 5.715600 10.202035 6.705091 27 C 4.868773 7.214294 6.515895 10.419012 7.308432 28 C 6.129090 8.515551 7.875196 11.751062 8.693014 29 C 6.577131 8.977061 8.523962 12.809245 9.494926 30 C 5.864791 8.201908 7.933825 12.641623 9.044847 31 C 4.514013 6.830179 6.574586 11.406410 7.713091 32 H 6.758724 7.926897 7.031326 8.800984 7.105745 33 H 5.676861 7.564055 7.156361 11.193156 8.008739 34 H 2.412581 4.131550 3.108346 7.020826 3.706419 35 H 2.121051 4.272452 4.332268 9.781111 5.694182 36 H 3.491442 1.081058 2.215522 6.611646 2.942265 37 H 4.824481 2.746879 2.727973 4.584402 2.163215 38 H 6.862378 5.077624 4.648239 2.673125 3.409001 39 H 6.175215 5.882385 4.631249 2.673440 3.409764 40 H 3.766961 4.026883 2.681387 4.593311 2.152999 41 H 4.889192 7.110243 6.236239 9.646789 6.839688 42 H 7.644923 10.048579 9.603926 13.824366 10.567541 43 H 6.510091 8.765733 8.639060 13.542080 9.826076 44 H 3.359276 5.080065 4.953187 9.799771 6.063419 45 H 2.559119 3.872560 3.486219 8.044699 4.415636 46 H 2.756283 4.797750 4.168789 8.517904 5.050189 47 H 2.702929 4.532658 4.420972 9.432966 5.596817 48 H 3.435155 5.726836 5.396878 10.189248 6.502772 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411227 1.403059 0.000000 24 C 2.793545 2.431378 1.402167 0.000000 25 C 2.418744 2.793043 2.410856 1.386604 0.000000 26 C 7.967986 8.999651 8.949176 7.849382 6.649524 27 C 8.626958 9.520555 9.268557 8.057349 6.989099 28 C 10.013255 10.904857 10.627429 9.395432 8.354280 29 C 10.780196 11.772935 11.622213 10.443997 9.319453 30 C 10.267471 11.363572 11.376844 10.291304 9.073635 31 C 8.911909 10.034660 10.110751 9.076575 7.823965 32 H 7.865437 8.297475 8.021010 7.270835 6.783084 33 H 9.012784 9.970642 10.030405 9.139850 8.091162 34 H 5.029813 5.920534 5.767950 4.661172 3.470782 35 H 6.797961 8.064105 8.383658 7.524500 6.151326 36 H 2.940041 4.261535 5.278862 5.290434 4.290541 37 H 1.085433 2.135515 3.390983 3.878746 3.406596 38 H 2.149492 1.085107 2.159833 3.413320 3.878109 39 H 3.878755 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144949 1.084694 41 H 8.174263 8.951530 8.567819 7.305551 6.341026 42 H 11.858762 12.839039 12.658813 11.460785 10.359796 43 H 11.003327 12.152308 12.248386 11.207896 9.956657 44 H 7.009003 8.164338 8.485001 7.726772 6.498028 45 H 5.334402 6.431931 6.740072 6.042496 4.861848 46 H 6.414689 7.393622 7.255640 6.089196 4.861874 47 H 6.811094 7.960415 8.092332 7.110070 5.798251 48 H 7.818066 8.910431 8.888892 7.764423 6.488265 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507288 5.412215 6.187531 6.972829 7.047355 33 H 3.029396 3.508782 3.876231 3.858895 3.416960 34 H 3.192586 3.612350 4.998959 5.878807 5.632094 35 H 2.761866 4.048080 5.009122 5.062321 4.101981 36 H 7.271817 8.289963 9.586954 10.019029 9.199576 37 H 8.272380 9.073398 10.446783 11.099646 10.461962 38 H 9.975273 10.539603 11.924894 12.764252 12.310594 39 H 8.075242 8.096809 9.378962 10.520008 10.510144 40 H 5.840278 6.067362 7.410387 8.422113 8.265120 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383488 2.165421 1.084906 44 H 2.739432 3.977599 4.907968 4.960374 4.030947 45 H 3.453174 4.465099 5.683946 6.108620 5.413810 46 H 3.330031 3.685486 4.786073 5.491229 5.257722 47 H 4.009205 4.748952 5.679605 6.002460 5.433543 48 H 2.665090 3.207622 3.966936 4.283527 3.885932 31 32 33 34 35 31 C 0.000000 32 H 6.363720 0.000000 33 H 2.966024 4.162851 0.000000 34 H 4.428285 4.985633 4.936303 0.000000 35 H 2.822194 7.099961 4.713778 3.478326 0.000000 36 H 7.829357 8.731998 8.488237 5.171443 5.219358 37 H 9.082509 8.325820 9.186895 5.558699 6.815449 38 H 10.966891 9.046386 10.806858 6.942798 8.936770 39 H 9.374277 7.323938 9.421130 4.961524 8.060665 40 H 7.073759 6.435765 7.515790 2.703027 5.604239 41 H 3.371248 5.057610 4.094059 3.176230 4.531426 42 H 3.392062 7.729925 4.620946 6.934222 6.071507 43 H 2.137773 7.851796 3.940319 6.552803 4.572821 44 H 2.797358 5.163322 2.684255 3.641852 2.564911 45 H 4.096418 4.613593 3.793028 2.552823 3.055639 46 H 4.260103 7.310228 6.158652 2.615572 3.063796 47 H 4.433333 8.529891 6.745859 3.862378 2.517328 48 H 3.079619 7.764998 5.621522 3.717258 2.482363 36 37 38 39 40 36 H 0.000000 37 H 2.324839 0.000000 38 H 4.726959 2.462524 0.000000 39 H 6.304212 4.963924 4.307898 0.000000 40 H 4.757365 4.302272 4.962781 2.477741 0.000000 41 H 8.185448 8.732011 9.991592 7.243195 5.377423 42 H 11.087162 12.184170 13.834840 11.494562 9.442831 43 H 9.714939 11.114617 13.068626 11.478509 9.188223 44 H 5.965975 7.011610 8.965305 8.253391 6.074667 45 H 4.771318 5.428353 7.243992 6.627369 4.575194 46 H 5.813987 6.860843 8.424716 6.308652 3.967747 47 H 5.432681 7.011828 8.900458 7.515360 5.117015 48 H 6.732073 8.111631 9.907420 8.018040 5.634605 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465628 5.956988 4.509843 0.000000 45 H 4.539659 7.164248 6.067674 1.773165 0.000000 46 H 3.523834 6.455142 6.092753 4.758792 4.400552 47 H 4.916974 6.925705 6.014403 4.911376 4.844927 48 H 3.563083 5.188410 4.586174 4.420198 4.745672 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327058 0.0737500 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8655952372 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8111887858 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= -0.000016 -0.000001 0.000003 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 372. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 3441 3366. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2428 95. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000270 -0.000003016 -0.000001871 2 9 -0.000000497 -0.000001611 -0.000000944 3 9 0.000002172 0.000002627 0.000001255 4 8 0.000000574 0.000000777 0.000000351 5 7 -0.000002214 0.000000307 0.000001125 6 7 -0.000002401 0.000001660 0.000000901 7 7 -0.000002285 0.000002254 0.000002007 8 7 0.000000264 -0.000000793 -0.000000783 9 7 0.000000047 0.000002024 0.000001152 10 6 -0.000002750 0.000002325 0.000001940 11 6 -0.000002513 0.000000983 0.000001404 12 6 -0.000001315 -0.000000378 0.000000009 13 6 0.000000165 -0.000000014 -0.000000178 14 6 0.000000717 -0.000001297 -0.000000923 15 6 0.000002315 -0.000001119 -0.000001094 16 6 0.000000604 -0.000001778 -0.000000971 17 6 -0.000000529 -0.000002527 -0.000001521 18 6 0.000000087 -0.000001326 -0.000001148 19 6 0.000000212 0.000001340 0.000000984 20 6 0.000000076 -0.000000715 -0.000000327 21 6 -0.000000761 -0.000001014 -0.000000553 22 6 -0.000000588 -0.000000406 -0.000000115 23 6 0.000000047 0.000000719 0.000000414 24 6 0.000000774 0.000001086 0.000000539 25 6 0.000000834 0.000000360 0.000000072 26 6 0.000000386 0.000000205 0.000000054 27 6 0.000001121 0.000001261 0.000000671 28 6 0.000001500 0.000001561 0.000000762 29 6 0.000001026 0.000000924 0.000000322 30 6 0.000000450 -0.000000249 -0.000000163 31 6 0.000000288 -0.000000574 -0.000000378 32 1 -0.000003003 0.000003077 0.000002445 33 1 -0.000002437 0.000000793 0.000000684 34 1 0.000000614 0.000000402 0.000000240 35 1 0.000000339 -0.000001998 -0.000001326 36 1 -0.000000677 -0.000003147 -0.000001838 37 1 -0.000001286 -0.000001858 -0.000000973 38 1 -0.000001223 -0.000000665 -0.000000182 39 1 0.000001363 0.000001916 0.000000998 40 1 0.000001301 0.000000704 0.000000238 41 1 0.000001476 0.000001832 0.000000917 42 1 0.000001374 0.000001146 0.000000473 43 1 0.000000166 -0.000000828 -0.000000550 44 1 -0.000001834 -0.000001018 -0.000000358 45 1 -0.000001703 -0.000000584 -0.000000172 46 1 0.000002682 -0.000000431 -0.000000775 47 1 0.000002718 -0.000001959 -0.000001735 48 1 0.000002596 -0.000000978 -0.000001077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003147 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 0.000000443 RMS 0.000000067 Search for a local minimum. Step number 86 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 86 DE= -1.18D-11 DEPred=-2.60D-12 R= 4.55D+00 Trust test= 4.55D+00 RLast= 2.76D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 ITU= -1 1 0 -1 0 0 Eigenvalues --- 0.00232 0.00303 0.00315 0.00453 0.00700 Eigenvalues --- 0.00873 0.00969 0.01509 0.01621 0.01658 Eigenvalues --- 0.01812 0.01906 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02157 0.02170 0.02181 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02242 0.02289 0.02318 0.02433 Eigenvalues --- 0.02494 0.02649 0.02998 0.03395 0.04684 Eigenvalues --- 0.04820 0.04909 0.05265 0.05531 0.05562 Eigenvalues --- 0.05638 0.06067 0.06222 0.06734 0.07275 Eigenvalues --- 0.07373 0.08452 0.08494 0.09370 0.12742 Eigenvalues --- 0.15147 0.15719 0.15827 0.15920 0.15989 Eigenvalues --- 0.16000 0.16002 0.16006 0.16010 0.16021 Eigenvalues --- 0.16041 0.16115 0.16179 0.17037 0.18578 Eigenvalues --- 0.19302 0.20776 0.21423 0.22010 0.22167 Eigenvalues --- 0.22584 0.22972 0.23432 0.23741 0.24008 Eigenvalues --- 0.24400 0.24744 0.24973 0.25018 0.25089 Eigenvalues --- 0.25256 0.25557 0.25831 0.26097 0.27817 Eigenvalues --- 0.27975 0.29336 0.29831 0.30322 0.30649 Eigenvalues --- 0.32001 0.33762 0.34386 0.34473 0.34585 Eigenvalues --- 0.34610 0.34841 0.34902 0.34991 0.35303 Eigenvalues --- 0.35367 0.35391 0.35417 0.35431 0.35460 Eigenvalues --- 0.35661 0.35920 0.36106 0.36775 0.37218 Eigenvalues --- 0.41048 0.41427 0.42143 0.42307 0.42911 Eigenvalues --- 0.43007 0.43757 0.45377 0.46344 0.46584 Eigenvalues --- 0.46810 0.47007 0.47214 0.47344 0.47800 Eigenvalues --- 0.48255 0.48459 0.49545 0.51986 0.52346 Eigenvalues --- 0.53528 0.54249 0.55158 0.56158 0.59489 Eigenvalues --- 0.64118 0.67744 1.25954 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-4.89227776D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.31622188D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002309 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 0.00000 0.00000 0.00000 0.00000 3.27922 R2 3.24077 -0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R4 2.54429 0.00000 0.00000 0.00000 0.00000 2.54429 R5 2.65515 0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.84976 0.00000 0.00000 0.00000 0.00000 1.84976 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54119 0.00000 0.00000 0.00000 0.00000 2.54119 R9 2.72580 -0.00000 0.00000 -0.00000 -0.00000 2.72580 R10 2.49746 0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49830 0.00000 0.00000 0.00000 0.00000 2.49830 R13 2.46475 -0.00000 0.00000 -0.00000 -0.00000 2.46475 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 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R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 -0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65140 -0.00000 0.00000 -0.00000 -0.00000 2.65140 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64971 0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 -0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 0.00000 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 1.56443 -0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85047 0.00000 0.00000 0.00000 0.00000 1.85047 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11243 0.00000 0.00000 0.00000 0.00000 2.11243 A5 2.25108 0.00000 0.00000 -0.00000 -0.00000 2.25108 A6 1.78642 0.00000 0.00000 0.00000 0.00000 1.78642 A7 1.78448 -0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96125 -0.00000 0.00000 -0.00000 -0.00000 1.96125 A9 2.01067 -0.00000 0.00000 -0.00000 -0.00000 2.01067 A10 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15103 -0.00000 0.00000 -0.00000 -0.00000 2.15103 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 -0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90267 -0.00000 0.00000 -0.00000 -0.00000 1.90267 A17 1.86640 -0.00000 0.00000 0.00000 0.00000 1.86640 A18 1.93475 -0.00000 0.00000 -0.00000 -0.00000 1.93475 A19 1.91788 -0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89779 0.00000 0.00000 0.00000 0.00000 1.89779 A21 1.91674 0.00000 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0.00000 0.03241 D103 0.00100 0.00000 0.00000 -0.00000 -0.00000 0.00100 D104 3.13693 -0.00000 0.00000 -0.00000 -0.00000 3.13693 D105 -0.02773 -0.00000 0.00000 -0.00000 -0.00000 -0.02773 D106 3.10241 -0.00000 0.00000 -0.00000 -0.00000 3.10241 D107 -3.13141 -0.00000 0.00000 0.00000 0.00000 -3.13141 D108 -0.00128 0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.13922 -0.00000 0.00000 -0.00000 -0.00000 3.13922 D110 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D111 0.00334 0.00000 0.00000 -0.00000 -0.00000 0.00334 D112 -3.13584 0.00000 0.00000 -0.00000 -0.00000 -3.13584 D113 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D114 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D115 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D116 3.14016 0.00000 0.00000 0.00000 0.00000 3.14016 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D120 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13079 -0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.301207D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995442 7.984298 6.706313 2 9 0 -2.014304 10.796736 2.824211 3 9 0 2.463736 9.476359 0.054277 4 8 0 1.049214 8.394195 4.507367 5 7 0 1.083035 11.160035 5.095512 6 7 0 2.108694 10.875572 5.924548 7 7 0 2.700860 12.490047 4.453931 8 7 0 -0.529431 7.361497 6.476603 9 7 0 3.814987 4.264232 11.912592 10 6 0 3.051101 11.699988 5.501665 11 6 0 1.454067 12.114997 4.224476 12 6 0 -0.144469 10.404108 5.144607 13 6 0 -0.084090 9.167661 4.204841 14 6 0 -1.387654 8.322018 4.372603 15 6 0 -1.376626 7.099754 3.447386 16 6 0 -1.519683 7.874237 5.800089 17 6 0 -2.201415 7.296719 8.061959 18 6 0 -0.888168 7.035721 7.764633 19 6 0 3.016087 4.736455 11.211059 20 6 0 0.111763 6.450624 8.664182 21 6 0 -0.089854 6.417309 10.052424 22 6 0 0.857272 5.852854 10.892012 23 6 0 2.034528 5.316020 10.349379 24 6 0 2.251849 5.351027 8.964597 25 6 0 1.295144 5.914790 8.134201 26 6 0 0.062857 9.644521 2.768860 27 6 0 1.203648 9.323510 2.033388 28 6 0 1.350570 9.800494 0.738769 29 6 0 0.394177 10.599687 0.128428 30 6 0 -0.749345 10.926289 0.851620 31 6 0 -0.894017 10.448222 2.145030 32 1 0 4.024363 11.736131 5.972258 33 1 0 0.792786 12.501744 3.462264 34 1 0 0.850015 7.941964 5.352325 35 1 0 -2.242499 8.956742 4.125402 36 1 0 -2.739547 7.104412 8.979629 37 1 0 -0.985673 6.851877 10.484656 38 1 0 0.697492 5.832422 11.965096 39 1 0 3.163813 4.934632 8.549071 40 1 0 1.454554 5.937037 7.061514 41 1 0 1.972607 8.706131 2.481041 42 1 0 0.543387 10.955660 -0.885227 43 1 0 -1.529823 11.547840 0.425535 44 1 0 -0.974927 11.057089 4.874120 45 1 0 -0.276428 10.078951 6.177753 46 1 0 -0.498369 6.482902 3.651088 47 1 0 -2.273728 6.494757 3.601386 48 1 0 -1.346470 7.412748 2.400483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893175 0.000000 3 F 8.733754 5.428514 0.000000 4 O 4.621972 4.241504 4.796036 0.000000 5 N 5.414237 3.858018 5.491370 2.827884 0.000000 6 N 5.918009 5.159207 6.045158 3.047643 1.349147 7 N 7.604134 5.268402 5.338117 4.416649 2.190415 8 N 2.553793 5.229310 7.394455 2.726990 4.351591 9 N 9.344848 12.619545 13.023509 8.918714 10.074138 10 C 7.198487 5.800254 5.912999 3.990544 2.080816 11 C 6.558988 3.965873 5.037102 3.753438 1.344738 12 C 4.052462 3.005773 5.794386 2.422953 1.442430 13 C 4.016675 2.878498 4.879948 1.405044 2.474880 14 C 2.853987 2.985706 5.900309 2.441658 3.831610 15 C 3.744809 3.802980 5.648878 2.946835 5.025150 16 C 1.735287 4.200179 7.172780 2.922451 4.250534 17 C 1.714940 6.302312 9.520369 4.940260 5.874745 18 C 2.541740 6.310403 8.754517 4.026002 5.293375 19 C 8.184113 11.505263 12.134479 7.885883 9.077389 20 C 3.979965 7.583806 9.424294 4.683524 5.988098 21 C 4.700463 8.667754 10.762972 5.996100 6.959892 22 C 6.075074 9.888241 11.539801 6.874514 7.862349 23 C 6.759603 10.151819 11.112235 6.676459 7.915867 24 C 6.290311 9.249873 9.821256 5.529385 7.076758 25 C 4.973013 7.936109 8.907050 4.400211 6.065576 26 C 5.254814 2.375976 3.627872 2.357673 2.958185 27 C 6.423557 3.626433 2.351183 2.647272 3.572671 28 C 7.602497 4.082148 1.346378 4.033710 4.571776 29 C 7.848462 3.620339 2.355936 4.946551 5.045834 30 C 6.926593 2.346916 3.614131 4.796957 4.628485 31 C 5.593944 1.355652 4.073115 3.684536 3.622258 32 H 7.993295 6.874457 6.524157 4.708073 3.122817 33 H 6.729179 3.345731 4.853803 4.246169 2.133525 34 H 4.077084 4.769214 5.746980 0.978850 3.236700 35 H 2.858964 2.265115 6.244414 3.361210 4.105458 36 H 2.451050 7.214458 10.600103 6.001615 6.793127 37 H 4.426898 8.677697 11.295094 6.499808 7.202961 38 H 6.776660 10.749606 12.580362 7.893295 8.701912 39 H 7.115661 9.692842 9.658101 5.724987 7.417031 40 H 4.911203 7.321502 7.914962 3.567296 5.593112 41 H 6.561667 4.514848 2.592999 2.248545 3.694380 42 H 8.887282 4.508544 2.599758 5.991413 6.008513 43 H 7.368517 2.559790 4.514131 5.766997 5.365268 44 H 4.108705 2.313054 6.128132 3.364916 2.072395 45 H 3.472749 3.844695 6.735620 2.717705 2.046492 46 H 4.221843 4.646606 5.538222 2.604087 5.144197 47 H 3.518547 4.379306 6.626877 3.933270 5.938441 48 H 4.646068 3.475186 4.927560 3.337889 5.216113 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428678 6.389680 0.000000 9 N 9.081736 11.159612 7.616890 0.000000 10 C 1.321598 1.358164 5.709047 9.847537 0.000000 11 C 2.203397 1.322046 5.621574 11.239021 2.086615 12 C 2.430501 3.595007 3.343634 9.958966 3.466766 13 C 3.268433 4.342377 2.936232 9.932565 4.233657 14 C 4.599307 5.839095 2.466973 10.019208 5.691046 15 C 5.704436 6.833321 3.156327 10.327282 6.707233 16 C 4.710480 6.397721 1.304290 8.879951 5.968039 17 C 5.996145 8.001301 2.305012 7.760184 7.316612 18 C 5.206876 7.320625 1.376171 6.856120 6.511087 19 C 8.152259 10.289623 6.471215 1.163350 9.004954 20 C 5.574360 7.804119 2.454857 5.389467 6.796840 21 C 6.461353 8.718335 3.724409 4.831537 7.647333 22 C 7.174221 9.428681 4.867729 3.509044 8.249708 23 C 7.105859 9.309509 5.075062 2.592283 8.080148 24 C 6.307375 8.456555 4.238823 3.509302 7.275988 25 C 5.491246 7.665143 2.858263 4.832204 6.594098 26 C 3.957184 4.230312 4.394356 11.253170 4.541230 27 C 4.285923 4.257655 5.157055 11.402371 4.592350 28 C 5.350032 4.781151 6.511977 12.711329 5.402320 29 C 6.050677 5.253972 7.185975 13.809651 6.094389 30 C 5.822848 5.227418 6.663072 13.695299 6.055156 31 C 4.845994 4.735315 5.331351 12.482857 5.328965 32 H 2.100625 2.150666 6.334732 9.547812 1.081667 33 H 3.230928 2.150416 6.103821 12.181887 3.146738 34 H 3.243111 4.991773 1.871848 8.084175 4.357731 35 H 5.084458 6.085143 3.317763 10.924886 6.118962 36 H 6.860073 8.892977 3.349006 7.722098 8.169893 37 H 6.823475 9.041523 4.066001 5.637485 8.039274 38 H 7.994565 10.234992 5.828119 3.490093 9.041224 39 H 6.579982 8.606323 4.881071 3.490951 7.420877 40 H 5.109767 7.162032 2.511455 5.648263 6.180105 41 H 4.072191 4.329049 4.902321 10.586737 4.387539 42 H 6.987821 5.959500 8.262293 14.807524 6.901815 43 H 6.627963 5.917297 7.425743 14.614049 6.839233 44 H 3.262678 3.967536 4.052631 10.891569 4.125049 45 H 2.527356 4.201094 2.745520 9.134496 3.762619 46 H 5.591149 6.853131 2.959126 9.580187 6.575816 47 H 6.617722 7.836891 3.472849 10.541529 7.685004 48 H 6.028959 6.810029 4.157515 11.270937 6.880144 11 12 13 14 15 11 C 0.000000 12 C 2.515770 0.000000 13 C 3.324621 1.554222 0.000000 14 C 4.741730 2.544915 1.562861 0.000000 15 C 5.811140 3.913760 2.553552 1.532996 0.000000 16 C 5.413852 2.953154 2.505731 1.501884 2.481028 17 C 7.162725 4.732635 4.781301 3.914689 4.691839 18 C 6.619503 4.331704 4.226562 3.661955 4.345264 19 C 10.280814 8.883314 8.850637 8.888964 9.227986 20 C 7.321058 5.299349 5.225549 4.916097 5.463664 21 C 8.295319 6.323308 6.462097 6.129646 6.763730 22 C 9.166604 7.399328 7.522789 7.323875 7.871944 23 C 9.169376 7.597784 7.555066 7.514598 7.902859 24 C 8.297981 6.772613 6.532884 6.569564 6.831068 25 C 7.331696 5.582484 5.284252 5.209776 5.523470 26 C 3.187089 2.502825 1.520208 2.534756 3.001391 27 C 3.557524 3.558763 2.529382 3.631771 3.688129 28 C 4.185425 4.691577 3.804258 4.784194 4.697680 29 C 4.494123 5.048806 4.347020 5.135730 5.138166 30 C 4.200501 4.366724 3.844402 4.425719 4.666245 31 C 3.551863 3.092123 2.557076 3.118734 3.625090 32 H 3.131246 4.454039 5.157537 6.595831 7.552593 33 H 1.080664 2.847596 3.526534 4.801369 5.821346 34 H 4.364759 2.663512 1.921355 2.472136 3.048941 35 H 4.863022 2.745063 2.170144 1.093044 2.158205 36 H 8.081079 5.685931 5.840123 4.953268 5.697656 37 H 8.534789 6.468547 6.753650 6.299214 7.052479 38 H 9.998017 8.253986 8.482702 8.257836 8.857735 39 H 8.554706 7.242256 6.880388 7.045077 7.164533 40 H 6.798233 5.117239 4.578749 4.582196 4.735970 41 H 3.863783 3.802594 2.722958 3.875165 3.838180 42 H 5.318126 6.093952 5.431341 6.189489 6.109500 43 H 4.863868 5.049452 4.694523 5.099558 5.379639 44 H 2.727860 1.090508 2.193505 2.811135 4.225806 45 H 3.309892 1.091115 2.181703 2.753217 4.188193 46 H 5.988428 4.210902 2.772399 2.166508 1.092399 47 H 6.772871 4.711506 3.507575 2.172276 1.092945 48 H 5.768977 4.233586 2.815853 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726415 6.610153 5.692775 0.000000 20 C 3.590448 2.535614 1.466761 4.226117 0.000000 21 C 4.716927 3.032162 2.500745 3.716796 1.403202 22 C 5.971899 4.410160 3.771767 2.451249 2.424116 23 C 6.314501 5.205639 4.263852 1.428933 2.797185 24 C 5.532192 4.942877 3.760028 2.451194 2.424733 25 C 4.148585 3.760435 2.481918 3.717147 1.402993 26 C 3.850544 6.217395 5.715596 10.202030 6.705087 27 C 4.868775 7.214292 6.515892 10.419005 7.308428 28 C 6.129092 8.515550 7.875194 11.751056 8.693011 29 C 6.577133 8.977060 8.523960 12.809239 9.494923 30 C 5.864792 8.201906 7.933822 12.641618 9.044843 31 C 4.514013 6.830176 6.574582 11.406405 7.713087 32 H 6.758722 7.926888 7.031318 8.800974 7.105736 33 H 5.676862 7.564041 7.156354 11.193151 8.008733 34 H 2.412581 4.131547 3.108342 7.020821 3.706414 35 H 2.121051 4.272452 4.332268 9.781109 5.694181 36 H 3.491443 1.081058 2.215521 6.611643 2.942262 37 H 4.824475 2.746885 2.727972 4.584403 2.163214 38 H 6.862374 5.077628 4.648240 2.673125 3.409001 39 H 6.175217 5.882381 4.631249 2.673439 3.409764 40 H 3.766965 4.026877 2.681386 4.593311 2.152999 41 H 4.889194 7.110242 6.236237 9.646782 6.839684 42 H 7.644925 10.048578 9.603924 13.824359 10.567538 43 H 6.510091 8.765730 8.639057 13.542075 9.826073 44 H 3.359275 5.080056 4.953181 9.799766 6.063413 45 H 2.559117 3.872547 3.486211 8.044693 4.415628 46 H 2.756283 4.797754 4.168789 8.517901 5.050189 47 H 2.702932 4.532668 4.420977 9.432968 5.596821 48 H 3.435155 5.726840 5.396878 10.189245 6.502772 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411227 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967969 8.999635 8.949171 7.849391 6.649534 27 C 8.626940 9.520538 9.268551 8.057357 6.989110 28 C 10.013238 10.904840 10.627423 9.395441 8.354291 29 C 10.780179 11.772918 11.622207 10.444005 9.319463 30 C 10.267454 11.363556 11.376839 10.291311 9.073645 31 C 8.911892 10.034645 10.110746 9.076582 7.823975 32 H 7.865394 8.297433 8.021001 7.270864 6.783115 33 H 9.012748 9.970609 10.030399 9.139873 8.091188 34 H 5.029797 5.920520 5.767945 4.661180 3.470793 35 H 6.797955 8.064100 8.383657 7.524503 6.151330 36 H 2.940046 4.261538 5.278858 5.290426 4.290534 37 H 1.085433 2.135516 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144950 1.084695 41 H 8.174246 8.951513 8.567813 7.305559 6.341037 42 H 11.858745 12.839023 12.658807 11.460793 10.359806 43 H 11.003311 12.152292 12.248381 11.207904 9.956667 44 H 7.008976 8.164314 8.484995 7.726786 6.498045 45 H 5.334370 6.431905 6.740066 6.042511 4.861868 46 H 6.414693 7.393625 7.255637 6.089188 4.861866 47 H 6.811108 7.960428 8.092335 7.110063 5.798243 48 H 7.818068 8.910432 8.888889 7.764418 6.488260 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789203 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507279 5.412197 6.187509 6.972811 7.047344 33 H 3.029411 3.508799 3.876248 3.858908 3.416970 34 H 3.192587 3.612350 4.998959 5.878807 5.632094 35 H 2.761868 4.048083 5.009125 5.062324 4.101983 36 H 7.271814 8.289961 9.586953 10.019028 9.199574 37 H 8.272351 9.073370 10.446755 11.099618 10.461934 38 H 9.975250 10.539579 11.924870 12.764228 12.310571 39 H 8.075260 8.096828 9.378981 10.520026 10.510162 40 H 5.840303 6.067389 7.410413 8.422137 8.265143 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383488 2.165420 1.084906 44 H 2.739429 3.977594 4.907962 4.960369 4.030943 45 H 3.453173 4.465097 5.683943 6.108618 5.413809 46 H 3.330035 3.685495 4.786083 5.491237 5.257727 47 H 4.009207 4.748959 5.679613 6.002466 5.433546 48 H 2.665092 3.207628 3.966945 4.283534 3.885936 31 32 33 34 35 31 C 0.000000 32 H 6.363713 0.000000 33 H 2.966035 4.162851 0.000000 34 H 4.428286 4.985630 4.936314 0.000000 35 H 2.822195 7.099961 4.713782 3.478327 0.000000 36 H 7.829354 8.731986 8.488220 5.171439 5.219359 37 H 9.082481 8.325752 9.186834 5.558674 6.815438 38 H 10.966868 9.046323 10.806808 6.942778 8.936763 39 H 9.374294 7.323995 9.421176 4.961541 8.060672 40 H 7.073782 6.435829 7.515845 2.703059 5.604247 41 H 3.371248 5.057589 4.094076 3.176230 4.531429 42 H 3.392062 7.729905 4.620958 6.934223 6.071510 43 H 2.137773 7.851788 3.940325 6.552803 4.572822 44 H 2.797356 5.163323 2.684246 3.641854 2.564912 45 H 4.096417 4.613597 3.793024 2.552826 3.055640 46 H 4.260106 7.310223 6.158668 2.615571 3.063796 47 H 4.433334 8.529888 6.745869 3.862378 2.517328 48 H 3.079622 7.764990 5.621537 3.717256 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324856 0.000000 38 H 4.726966 2.462526 0.000000 39 H 6.304203 4.963924 4.307898 0.000000 40 H 4.757353 4.302271 4.962781 2.477742 0.000000 41 H 8.185447 8.731983 9.991567 7.243215 5.377453 42 H 11.087161 12.184142 13.834815 11.494581 9.442855 43 H 9.714937 11.114589 13.068603 11.478526 9.188244 44 H 5.965965 7.011565 8.965270 8.253418 6.074702 45 H 4.771304 5.428301 7.243953 6.627399 4.575236 46 H 5.813991 6.860850 8.424721 6.308641 3.967730 47 H 5.432693 7.011849 8.900476 7.515346 5.116994 48 H 6.732079 8.111634 9.907423 8.018033 5.634596 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465623 5.956983 4.509840 0.000000 45 H 4.539656 7.164245 6.067672 1.773165 0.000000 46 H 3.523844 6.455151 6.092757 4.758792 4.400553 47 H 4.916981 6.925712 6.014405 4.911375 4.844927 48 H 3.563089 5.188418 4.586177 4.420198 4.745672 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327057 0.0737501 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8661340449 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8117275729 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= 0.000032 0.000005 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 949. 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 3.55D-15 for 949. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2255 856. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000308 -0.000002981 -0.000001862 2 9 -0.000000489 -0.000001583 -0.000000924 3 9 0.000002166 0.000002611 0.000001266 4 8 0.000000649 0.000000694 0.000000426 5 7 -0.000001757 0.000000830 0.000000933 6 7 -0.000002423 0.000001440 0.000001245 7 7 -0.000002792 0.000002303 0.000001796 8 7 0.000000326 -0.000000862 -0.000000653 9 7 0.000000169 0.000001937 0.000001282 10 6 -0.000002745 0.000002149 0.000002070 11 6 -0.000002682 0.000000929 0.000001044 12 6 -0.000001334 -0.000000194 0.000000048 13 6 -0.000000008 -0.000000223 -0.000000169 14 6 0.000000837 -0.000001204 -0.000001024 15 6 0.000002254 -0.000001164 -0.000001175 16 6 0.000000535 -0.000001724 -0.000001051 17 6 -0.000000312 -0.000002566 -0.000001512 18 6 0.000000114 -0.000001414 -0.000000896 19 6 -0.000000079 0.000001529 0.000000705 20 6 0.000000007 -0.000000659 -0.000000513 21 6 -0.000000689 -0.000001093 -0.000000534 22 6 -0.000000695 -0.000000377 -0.000000145 23 6 0.000000250 0.000000599 0.000000484 24 6 0.000000793 0.000001102 0.000000654 25 6 0.000000729 0.000000477 0.000000131 26 6 0.000000582 0.000000146 -0.000000051 27 6 0.000001085 0.000001264 0.000000664 28 6 0.000001414 0.000001583 0.000000781 29 6 0.000001176 0.000000856 0.000000308 30 6 0.000000374 -0.000000207 -0.000000139 31 6 0.000000198 -0.000000598 -0.000000386 32 1 -0.000002965 0.000003062 0.000002505 33 1 -0.000002232 0.000000719 0.000000879 34 1 0.000000556 0.000000502 0.000000125 35 1 0.000000373 -0.000001987 -0.000001320 36 1 -0.000000757 -0.000003131 -0.000001879 37 1 -0.000001291 -0.000001918 -0.000000950 38 1 -0.000001251 -0.000000687 -0.000000218 39 1 0.000001376 0.000001949 0.000000966 40 1 0.000001354 0.000000696 0.000000229 41 1 0.000001448 0.000001858 0.000000892 42 1 0.000001368 0.000001145 0.000000464 43 1 0.000000149 -0.000000808 -0.000000560 44 1 -0.000001821 -0.000001045 -0.000000266 45 1 -0.000001707 -0.000000640 -0.000000133 46 1 0.000002722 -0.000000427 -0.000000752 47 1 0.000002737 -0.000001922 -0.000001713 48 1 0.000002597 -0.000000969 -0.000001072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003131 RMS 0.000001348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000208 RMS 0.000000044 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= 2.55D-11 DEPred=-1.30D-11 R=-1.96D+00 Trust test=-1.96D+00 RLast= 7.48D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 ITU= 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00225 0.00275 0.00316 0.00432 0.00771 Eigenvalues --- 0.00870 0.00967 0.01510 0.01617 0.01657 Eigenvalues --- 0.01812 0.01904 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02181 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02291 0.02317 0.02439 Eigenvalues --- 0.02493 0.02614 0.03002 0.03397 0.04683 Eigenvalues --- 0.04813 0.04899 0.05266 0.05532 0.05570 Eigenvalues --- 0.05638 0.06070 0.06199 0.06746 0.07346 Eigenvalues --- 0.07378 0.08479 0.08515 0.09375 0.12773 Eigenvalues --- 0.15299 0.15752 0.15851 0.15945 0.15990 Eigenvalues --- 0.16000 0.16002 0.16005 0.16009 0.16025 Eigenvalues --- 0.16048 0.16106 0.16220 0.17162 0.18585 Eigenvalues --- 0.19350 0.20653 0.21470 0.22016 0.22130 Eigenvalues --- 0.22570 0.22976 0.23432 0.23785 0.23995 Eigenvalues --- 0.24414 0.24740 0.24966 0.25012 0.25089 Eigenvalues --- 0.25244 0.25516 0.25832 0.26062 0.27795 Eigenvalues --- 0.28087 0.29316 0.29837 0.30313 0.30671 Eigenvalues --- 0.31997 0.33764 0.34390 0.34464 0.34590 Eigenvalues --- 0.34604 0.34844 0.34900 0.34993 0.35304 Eigenvalues --- 0.35367 0.35392 0.35423 0.35429 0.35464 Eigenvalues --- 0.35661 0.35920 0.36087 0.36790 0.37252 Eigenvalues --- 0.40856 0.41475 0.42299 0.42350 0.43014 Eigenvalues --- 0.43040 0.43851 0.45377 0.46379 0.46627 Eigenvalues --- 0.46815 0.47049 0.47258 0.47530 0.47803 Eigenvalues --- 0.48357 0.48543 0.49577 0.51996 0.52436 Eigenvalues --- 0.53680 0.54220 0.55149 0.56193 0.59638 Eigenvalues --- 0.64130 0.67704 1.25920 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-2.82987806D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25067686D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002363 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 0.00000 0.00000 0.00000 0.00000 3.27922 R2 3.24077 0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56181 -0.00000 0.00000 0.00000 0.00000 2.56181 R4 2.54429 0.00000 0.00000 -0.00000 -0.00000 2.54428 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.84976 -0.00000 0.00000 -0.00000 -0.00000 1.84976 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54119 -0.00000 0.00000 -0.00000 -0.00000 2.54119 R9 2.72580 -0.00000 0.00000 -0.00000 -0.00000 2.72580 R10 2.49746 -0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49830 0.00000 0.00000 0.00000 0.00000 2.49830 R13 2.46475 -0.00000 0.00000 -0.00000 -0.00000 2.46475 R14 2.60059 -0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 -0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70029 -0.00000 0.00000 -0.00000 -0.00000 2.70029 R33 2.65167 0.00000 0.00000 0.00000 0.00000 2.65167 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65140 0.00000 0.00000 0.00000 0.00000 2.65140 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64971 -0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 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 1.56443 -0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85047 -0.00000 0.00000 -0.00000 -0.00000 1.85047 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11243 -0.00000 0.00000 -0.00000 -0.00000 2.11243 A5 2.25108 -0.00000 0.00000 0.00000 0.00000 2.25108 A6 1.78642 -0.00000 0.00000 -0.00000 -0.00000 1.78642 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96125 0.00000 0.00000 0.00000 0.00000 1.96125 A9 2.01067 -0.00000 0.00000 -0.00000 -0.00000 2.01067 A10 2.12146 0.00000 0.00000 -0.00000 -0.00000 2.12146 A11 2.15103 0.00000 0.00000 0.00000 0.00000 2.15103 A12 1.92757 -0.00000 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 1.94258 -0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90267 0.00000 0.00000 0.00000 0.00000 1.90267 A17 1.86640 0.00000 0.00000 -0.00000 -0.00000 1.86640 A18 1.93475 0.00000 0.00000 0.00000 0.00000 1.93475 A19 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91787 A20 1.89779 -0.00000 0.00000 -0.00000 -0.00000 1.89779 A21 1.91674 -0.00000 0.00000 -0.00000 -0.00000 1.91674 A22 1.93029 -0.00000 0.00000 0.00000 0.00000 1.93029 A23 1.87349 0.00000 0.00000 0.00000 0.00000 1.87349 A24 1.91044 0.00000 0.00000 0.00000 0.00000 1.91044 A25 1.90219 0.00000 0.00000 0.00000 0.00000 1.90219 A26 1.93024 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A27 1.93973 -0.00000 0.00000 0.00000 0.00000 1.93973 A28 1.91418 0.00000 0.00000 0.00000 0.00000 1.91418 A29 1.89003 -0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91406 -0.00000 0.00000 -0.00000 -0.00000 1.91405 A31 1.90935 0.00000 0.00000 -0.00000 -0.00000 1.90935 A32 1.89582 -0.00000 0.00000 -0.00000 -0.00000 1.89582 A33 1.92139 -0.00000 0.00000 -0.00000 -0.00000 1.92139 A34 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A35 1.92829 0.00000 0.00000 0.00000 0.00000 1.92829 A36 1.89764 0.00000 0.00000 0.00000 0.00000 1.89764 A37 1.89452 0.00000 0.00000 0.00000 0.00000 1.89452 A38 1.89240 0.00000 0.00000 0.00000 0.00000 1.89240 A39 1.98203 -0.00000 0.00000 0.00000 0.00000 1.98203 A40 2.15582 -0.00000 0.00000 -0.00000 -0.00000 2.15581 A41 2.14534 0.00000 0.00000 0.00000 0.00000 2.14534 A42 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10815 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A44 2.24822 0.00000 0.00000 0.00000 0.00000 2.24822 A45 1.99045 -0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08372 0.00000 0.00000 0.00000 0.00000 2.08372 A47 2.20894 -0.00000 0.00000 0.00000 0.00000 2.20894 A48 2.11562 0.00000 0.00000 0.00000 0.00000 2.11562 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07813 -0.00000 0.00000 -0.00000 -0.00000 2.07813 A51 2.10696 0.00000 0.00000 0.00000 0.00000 2.10696 A52 2.09791 0.00000 0.00000 0.00000 0.00000 2.09791 A53 2.07814 -0.00000 0.00000 -0.00000 -0.00000 2.07814 A54 2.08860 0.00000 0.00000 0.00000 0.00000 2.08860 A55 2.10152 -0.00000 0.00000 -0.00000 -0.00000 2.10152 A56 2.09302 0.00000 0.00000 -0.00000 -0.00000 2.09302 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09348 0.00000 0.00000 0.00000 0.00000 2.09348 A59 2.09722 -0.00000 0.00000 -0.00000 -0.00000 2.09722 A60 2.08824 0.00000 0.00000 0.00000 0.00000 2.08824 A61 2.09302 0.00000 0.00000 0.00000 0.00000 2.09302 A62 2.10192 -0.00000 0.00000 -0.00000 -0.00000 2.10192 A63 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A64 2.08253 0.00000 0.00000 0.00000 0.00000 2.08254 A65 2.09345 -0.00000 0.00000 -0.00000 -0.00000 2.09345 A66 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A67 2.13671 -0.00000 0.00000 -0.00000 -0.00000 2.13671 A68 2.04572 0.00000 0.00000 -0.00000 -0.00000 2.04572 A69 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08747 0.00000 0.00000 0.00000 0.00000 2.08747 A71 2.10189 -0.00000 0.00000 -0.00000 -0.00000 2.10189 A72 2.07048 -0.00000 0.00000 -0.00000 -0.00000 2.07048 A73 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A74 2.13573 0.00000 0.00000 -0.00000 -0.00000 2.13573 A75 2.06327 -0.00000 0.00000 0.00000 0.00000 2.06327 A76 2.10042 0.00000 0.00000 -0.00000 -0.00000 2.10042 A77 2.11950 0.00000 0.00000 -0.00000 -0.00000 2.11950 A78 2.08233 -0.00000 0.00000 -0.00000 -0.00000 2.08233 A79 2.11929 0.00000 0.00000 -0.00000 -0.00000 2.11929 A80 2.08156 0.00000 0.00000 0.00000 0.00000 2.08156 A81 2.08326 -0.00000 0.00000 -0.00000 -0.00000 2.08326 A82 2.05437 -0.00000 0.00000 0.00000 0.00000 2.05437 A83 2.14550 0.00000 0.00000 0.00000 0.00000 2.14550 A84 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14206 0.00000 0.00000 0.00000 0.00000 3.14206 D1 0.00074 -0.00000 0.00000 -0.00000 -0.00000 0.00074 D2 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D3 0.00746 0.00000 0.00000 0.00000 0.00000 0.00746 D4 -3.10984 0.00000 0.00000 -0.00000 -0.00000 -3.10984 D5 1.28385 0.00000 0.00000 -0.00000 -0.00000 1.28385 D6 -0.82652 -0.00000 0.00000 -0.00000 -0.00000 -0.82652 D7 -2.93370 0.00000 0.00000 0.00000 0.00000 -2.93370 D8 0.00848 0.00000 0.00000 0.00000 0.00000 0.00848 D9 3.06138 -0.00000 0.00000 0.00000 0.00000 3.06138 D10 -0.01004 -0.00000 0.00000 -0.00000 -0.00000 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0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D121 3.13079 -0.00000 0.00000 0.00000 0.00000 3.13079 D122 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.074391D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995443 7.984297 6.706313 2 9 0 -2.014302 10.796747 2.824215 3 9 0 2.463718 9.476339 0.054262 4 8 0 1.049214 8.394200 4.507365 5 7 0 1.083044 11.160033 5.095512 6 7 0 2.108693 10.875575 5.924562 7 7 0 2.700883 12.490028 4.453930 8 7 0 -0.529429 7.361505 6.476605 9 7 0 3.814987 4.264237 11.912597 10 6 0 3.051109 11.699980 5.501678 11 6 0 1.454090 12.114982 4.224467 12 6 0 -0.144465 10.404114 5.144605 13 6 0 -0.084090 9.167666 4.204840 14 6 0 -1.387654 8.322025 4.372606 15 6 0 -1.376631 7.099761 3.447388 16 6 0 -1.519682 7.874243 5.800091 17 6 0 -2.201416 7.296716 8.061958 18 6 0 -0.888168 7.035722 7.764634 19 6 0 3.016088 4.736460 11.211063 20 6 0 0.111763 6.450626 8.664183 21 6 0 -0.089873 6.417272 10.052422 22 6 0 0.857253 5.852819 10.892010 23 6 0 2.034530 5.316024 10.349381 24 6 0 2.251869 5.351070 8.964604 25 6 0 1.295164 5.914831 8.134207 26 6 0 0.062854 9.644522 2.768857 27 6 0 1.203640 9.323503 2.033380 28 6 0 1.350556 9.800482 0.738759 29 6 0 0.394165 10.599677 0.128421 30 6 0 -0.749352 10.926288 0.851618 31 6 0 -0.894019 10.448225 2.145030 32 1 0 4.024367 11.736124 5.972280 33 1 0 0.792818 12.501724 3.462244 34 1 0 0.850015 7.941971 5.352324 35 1 0 -2.242499 8.956751 4.125406 36 1 0 -2.739551 7.104406 8.979626 37 1 0 -0.985708 6.851808 10.484652 38 1 0 0.697457 5.832357 11.965091 39 1 0 3.163849 4.934705 8.549081 40 1 0 1.454590 5.937105 7.061524 41 1 0 1.972597 8.706121 2.481031 42 1 0 0.543371 10.955647 -0.885237 43 1 0 -1.529829 11.547842 0.425534 44 1 0 -0.974920 11.057099 4.874121 45 1 0 -0.276424 10.078956 6.177752 46 1 0 -0.498374 6.482908 3.651088 47 1 0 -2.273733 6.494765 3.601393 48 1 0 -1.346480 7.412754 2.400485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893179 0.000000 3 F 8.733751 5.428514 0.000000 4 O 4.621974 4.241504 4.796037 0.000000 5 N 5.414244 3.858020 5.491382 2.827879 0.000000 6 N 5.918009 5.159211 6.045189 3.047649 1.349147 7 N 7.604141 5.268410 5.338131 4.416636 2.190415 8 N 2.553793 5.229311 7.394453 2.726991 4.351587 9 N 9.344848 12.619548 13.023519 8.918719 10.074133 10 C 7.198488 5.800261 5.913031 3.990542 2.080815 11 C 6.558998 3.965879 5.037102 3.753422 1.344738 12 C 4.052471 3.005772 5.794391 2.422952 1.442429 13 C 4.016678 2.878497 4.879949 1.405044 2.474879 14 C 2.853986 2.985708 5.900304 2.441658 3.831610 15 C 3.744803 3.802982 5.648868 2.946837 5.025150 16 C 1.735287 4.200181 7.172777 2.922451 4.250533 17 C 1.714940 6.302316 9.520369 4.940263 5.874752 18 C 2.541740 6.310406 8.754518 4.026005 5.293376 19 C 8.184113 11.505265 12.134487 7.885887 9.077385 20 C 3.979966 7.583808 9.424296 4.683528 5.988098 21 C 4.700462 8.667768 10.762988 5.996117 6.959919 22 C 6.075073 9.888254 11.539818 6.874529 7.862372 23 C 6.759604 10.151822 11.112241 6.676464 7.915864 24 C 6.290314 9.249865 9.821248 5.529376 7.076728 25 C 4.973015 7.936100 8.907040 4.400198 6.065543 26 C 5.254816 2.375976 3.627872 2.357673 2.958190 27 C 6.423556 3.626432 2.351183 2.647273 3.572679 28 C 7.602496 4.082149 1.346378 4.033711 4.571787 29 C 7.848460 3.620339 2.355936 4.946552 5.045845 30 C 6.926593 2.346916 3.614131 4.796957 4.628494 31 C 5.593946 1.355652 4.073115 3.684536 3.622264 32 H 7.993293 6.874464 6.524200 4.708074 3.122816 33 H 6.729194 3.345737 4.853782 4.246148 2.133525 34 H 4.077085 4.769213 5.746980 0.978850 3.236693 35 H 2.858964 2.265117 6.244410 3.361209 4.105459 36 H 2.451049 7.214461 10.600103 6.001618 6.793135 37 H 4.426896 8.677721 11.295120 6.499834 7.203011 38 H 6.776658 10.749624 12.580386 7.893317 8.701950 39 H 7.115664 9.692826 9.658083 5.724968 7.416980 40 H 4.911208 7.321483 7.914937 3.567264 5.593052 41 H 6.561666 4.514848 2.592999 2.248546 3.694387 42 H 8.887280 4.508544 2.599758 5.991414 6.008525 43 H 7.368518 2.559790 4.514131 5.766998 5.365277 44 H 4.108717 2.313053 6.128137 3.364916 2.072396 45 H 3.472756 3.844692 6.735625 2.717704 2.046491 46 H 4.221839 4.646607 5.538210 2.604088 5.144195 47 H 3.518537 4.379310 6.626866 3.933270 5.938440 48 H 4.646062 3.475189 4.927550 3.337892 5.216115 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428671 6.389670 0.000000 9 N 9.081728 11.159596 7.616891 0.000000 10 C 1.321598 1.358164 5.709037 9.847521 0.000000 11 C 2.203397 1.322046 5.621568 11.239011 2.086615 12 C 2.430500 3.595007 3.343634 9.958968 3.466765 13 C 3.268439 4.342374 2.936233 9.932569 4.233660 14 C 4.599307 5.839092 2.466974 10.019211 5.691045 15 C 5.704441 6.833318 3.156330 10.327287 6.707235 16 C 4.710476 6.397717 1.304290 8.879953 5.968035 17 C 5.996144 8.001306 2.305012 7.760184 7.316611 18 C 5.206872 7.320622 1.376171 6.856121 6.511081 19 C 8.152251 10.289607 6.471216 1.163350 9.004938 20 C 5.574354 7.804111 2.454857 5.389467 6.796831 21 C 6.461376 8.718359 3.724413 4.831536 7.647355 22 C 7.174240 9.428700 4.867732 3.509043 8.249726 23 C 7.105852 9.309495 5.075063 2.592282 8.080133 24 C 6.307338 8.456508 4.238822 3.509303 7.275940 25 C 5.491206 7.665097 2.858260 4.832204 6.594050 26 C 3.957199 4.230316 4.394356 11.253175 4.541243 27 C 4.285947 4.257662 5.157055 11.402379 4.592371 28 C 5.350060 4.781165 6.511976 12.711337 5.402348 29 C 6.050701 5.253990 7.185975 13.809658 6.094416 30 C 5.822865 5.227434 6.663072 13.695305 6.055177 31 C 4.846006 4.735325 5.331352 12.482861 5.328979 32 H 2.100625 2.150667 6.334721 9.547790 1.081667 33 H 3.230928 2.150416 6.103816 12.181878 3.146738 34 H 3.243109 4.991758 1.871848 8.084180 4.357723 35 H 5.084458 6.085146 3.317763 10.924887 6.118963 36 H 6.860073 8.892984 3.349007 7.722101 8.169894 37 H 6.823521 9.041576 4.066008 5.637484 8.039322 38 H 7.994600 10.235030 5.828123 3.490092 9.041260 39 H 6.579923 8.606248 4.881067 3.490952 7.420803 40 H 5.109698 7.161955 2.511449 5.648263 6.180026 41 H 4.072217 4.329051 4.902320 10.586745 4.387560 42 H 6.987846 5.959521 8.262292 14.807531 6.901844 43 H 6.627978 5.917315 7.425744 14.614053 6.839252 44 H 3.262675 3.967540 4.052633 10.891571 4.125049 45 H 2.527348 4.201093 2.745518 9.134498 3.762614 46 H 5.591154 6.853123 2.959129 9.580194 6.575815 47 H 6.617723 7.836887 3.472849 10.541531 7.685004 48 H 6.028968 6.810029 4.157517 11.270943 6.880151 11 12 13 14 15 11 C 0.000000 12 C 2.515771 0.000000 13 C 3.324614 1.554222 0.000000 14 C 4.741727 2.544916 1.562860 0.000000 15 C 5.811134 3.913761 2.553552 1.532997 0.000000 16 C 5.413850 2.953156 2.505732 1.501884 2.481028 17 C 7.162734 4.732644 4.781305 3.914689 4.691835 18 C 6.619504 4.331710 4.226566 3.661956 4.345263 19 C 10.280805 8.883316 8.850641 8.888966 9.227990 20 C 7.321055 5.299353 5.225553 4.916098 5.463665 21 C 8.295347 6.323334 6.462113 6.129652 6.763727 22 C 9.166626 7.399350 7.522803 7.323880 7.871943 23 C 9.169368 7.597787 7.555070 7.514601 7.902863 24 C 8.297943 6.772596 6.532876 6.569563 6.831076 25 C 7.331657 5.582465 5.284241 5.209774 5.523479 26 C 3.187085 2.502827 1.520208 2.534755 3.001389 27 C 3.557519 3.558768 2.529382 3.631768 3.688122 28 C 4.185426 4.691582 3.804259 4.784190 4.697672 29 C 4.494128 5.048809 4.347020 5.135727 5.138160 30 C 4.200508 4.366726 3.844402 4.425717 4.666242 31 C 3.551867 3.092124 2.557076 3.118733 3.625089 32 H 3.131246 4.454038 5.157542 6.595832 7.552596 33 H 1.080664 2.847597 3.526523 4.801365 5.821335 34 H 4.364744 2.663510 1.921354 2.472135 3.048942 35 H 4.863024 2.745063 2.170143 1.093044 2.158205 36 H 8.081091 5.685941 5.840128 4.953267 5.697651 37 H 8.534842 6.468591 6.753677 6.299223 7.052474 38 H 9.998056 8.254018 8.482723 8.257843 8.857732 39 H 8.554644 7.242225 6.880370 7.045073 7.164544 40 H 6.798166 5.117198 4.578723 4.582191 4.735985 41 H 3.863774 3.802598 2.722959 3.875161 3.838173 42 H 5.318133 6.093956 5.431341 6.189485 6.109493 43 H 4.863878 5.049453 4.694523 5.099557 5.379637 44 H 2.727866 1.090508 2.193507 2.811138 4.225810 45 H 3.309894 1.091115 2.181702 2.753215 4.188191 46 H 5.988417 4.210902 2.772399 2.166508 1.092399 47 H 6.772867 4.711507 3.507575 2.172276 1.092945 48 H 5.768973 4.233588 2.815855 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726416 6.610153 5.692775 0.000000 20 C 3.590448 2.535615 1.466761 4.226117 0.000000 21 C 4.716930 3.032158 2.500745 3.716796 1.403202 22 C 5.971901 4.410157 3.771767 2.451249 2.424116 23 C 6.314502 5.205640 4.263852 1.428932 2.797185 24 C 5.532191 4.942880 3.760029 2.451194 2.424734 25 C 4.148584 3.760439 2.481919 3.717146 1.402993 26 C 3.850544 6.217398 5.715599 10.202035 6.705090 27 C 4.868773 7.214293 6.515894 10.419011 7.308431 28 C 6.129090 8.515550 7.875196 11.751062 8.693014 29 C 6.577131 8.977060 8.523961 12.809245 9.494926 30 C 5.864791 8.201908 7.933824 12.641622 9.044846 31 C 4.514013 6.830179 6.574585 11.406409 7.713090 32 H 6.758716 7.926883 7.031309 8.800953 7.105723 33 H 5.676862 7.564055 7.156358 11.193143 8.008732 34 H 2.412581 4.131550 3.108345 7.020826 3.706418 35 H 2.121051 4.272452 4.332268 9.781110 5.694182 36 H 3.491442 1.081058 2.215522 6.611645 2.942264 37 H 4.824480 2.746878 2.727973 4.584402 2.163215 38 H 6.862378 5.077624 4.648240 2.673125 3.409001 39 H 6.175215 5.882385 4.631249 2.673440 3.409764 40 H 3.766963 4.026884 2.681387 4.593310 2.152999 41 H 4.889191 7.110243 6.236238 9.646789 6.839688 42 H 7.644923 10.048578 9.603925 13.824365 10.567541 43 H 6.510091 8.765732 8.639059 13.542079 9.826075 44 H 3.359279 5.080067 4.953187 9.799768 6.063418 45 H 2.559116 3.872556 3.486216 8.044695 4.415633 46 H 2.756284 4.797751 4.168790 8.517908 5.050192 47 H 2.702930 4.532658 4.420973 9.432970 5.596819 48 H 3.435155 5.726836 5.396878 10.189250 6.502774 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411227 1.403059 0.000000 24 C 2.793545 2.431378 1.402167 0.000000 25 C 2.418744 2.793043 2.410856 1.386604 0.000000 26 C 7.967985 8.999650 8.949176 7.849383 6.649524 27 C 8.626957 9.520554 9.268557 8.057349 6.989100 28 C 10.013254 10.904856 10.627429 9.395433 8.354281 29 C 10.780195 11.772934 11.622213 10.443998 9.319453 30 C 10.267470 11.363570 11.376843 10.291304 9.073635 31 C 8.911907 10.034659 10.110750 9.076575 7.823966 32 H 7.865412 8.297447 8.020982 7.270809 6.783062 33 H 9.012777 9.970632 10.030393 9.139839 8.091153 34 H 5.029813 5.920534 5.767950 4.661173 3.470782 35 H 6.797960 8.064104 8.383658 7.524501 6.151327 36 H 2.940040 4.261534 5.278862 5.290433 4.290541 37 H 1.085433 2.135515 3.390983 3.878746 3.406596 38 H 2.149492 1.085107 2.159833 3.413321 3.878109 39 H 3.878755 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395891 2.144949 1.084694 41 H 8.174263 8.951530 8.567819 7.305551 6.341026 42 H 11.858761 12.839038 12.658813 11.460786 10.359796 43 H 11.003326 12.152306 12.248385 11.207896 9.956658 44 H 7.009001 8.164335 8.484998 7.726771 6.498028 45 H 5.334398 6.431927 6.740068 6.042493 4.861846 46 H 6.414691 7.393625 7.255643 6.089200 4.861877 47 H 6.811096 7.960418 8.092336 7.110074 5.798254 48 H 7.818067 8.910433 8.888894 7.764426 6.488268 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507295 5.412224 6.187544 6.972845 7.047369 33 H 3.029396 3.508777 3.876229 3.858897 3.416967 34 H 3.192586 3.612350 4.998959 5.878807 5.632094 35 H 2.761866 4.048080 5.009122 5.062321 4.101981 36 H 7.271816 8.289962 9.586954 10.019029 9.199575 37 H 8.272378 9.073396 10.446781 11.099645 10.461960 38 H 9.975272 10.539602 11.924893 12.764251 12.310592 39 H 8.075242 8.096810 9.378963 10.520009 10.510145 40 H 5.840279 6.067363 7.410389 8.422114 8.265122 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383489 2.165421 1.084906 44 H 2.739431 3.977598 4.907967 4.960373 4.030946 45 H 3.453173 4.465100 5.683947 6.108621 5.413810 46 H 3.330032 3.685486 4.786073 5.491229 5.257722 47 H 4.009205 4.748952 5.679605 6.002460 5.433543 48 H 2.665090 3.207622 3.966936 4.283527 3.885932 31 32 33 34 35 31 C 0.000000 32 H 6.363729 0.000000 33 H 2.966030 4.162851 0.000000 34 H 4.428285 4.985624 4.936297 0.000000 35 H 2.822195 7.099962 4.713785 3.478325 0.000000 36 H 7.829356 8.731983 8.488238 5.171442 5.219357 37 H 9.082507 8.325797 9.186889 5.558698 6.815447 38 H 10.966889 9.046357 10.806848 6.942797 8.936769 39 H 9.374277 7.323912 9.421119 4.961525 8.060667 40 H 7.073760 6.435746 7.515782 2.703028 5.604241 41 H 3.371248 5.057617 4.094052 3.176230 4.531425 42 H 3.392062 7.729942 4.620949 6.934222 6.071507 43 H 2.137773 7.851810 3.940329 6.552802 4.572822 44 H 2.797358 5.163322 2.684257 3.641852 2.564916 45 H 4.096417 4.613591 3.793028 2.552822 3.055637 46 H 4.260104 7.310225 6.158651 2.615573 3.063796 47 H 4.433334 8.529889 6.745862 3.862378 2.517328 48 H 3.079620 7.765000 5.621525 3.717259 2.482363 36 37 38 39 40 36 H 0.000000 37 H 2.324839 0.000000 38 H 4.726958 2.462524 0.000000 39 H 6.304212 4.963924 4.307898 0.000000 40 H 4.757365 4.302272 4.962781 2.477741 0.000000 41 H 8.185448 8.732010 9.991591 7.243196 5.377424 42 H 11.087161 12.184168 13.834839 11.494564 9.442832 43 H 9.714938 11.114614 13.068624 11.478510 9.188225 44 H 5.965977 7.011608 8.965302 8.253390 6.074668 45 H 4.771315 5.428348 7.243987 6.627367 4.575193 46 H 5.813987 6.860844 8.424719 6.308657 3.967750 47 H 5.432682 7.011829 8.900461 7.515364 5.117019 48 H 6.732073 8.111632 9.907422 8.018043 5.634608 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465628 5.956987 4.509842 0.000000 45 H 4.539660 7.164248 6.067673 1.773165 0.000000 46 H 3.523834 6.455142 6.092753 4.758795 4.400552 47 H 4.916973 6.925705 6.014404 4.911379 4.844925 48 H 3.563083 5.188410 4.586174 4.420201 4.745671 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327057 0.0737501 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8658039701 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8113975268 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= -0.000028 -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 3.77D-15 for 2743. Iteration 1 A*A^-1 deviation from orthogonality is 4.10D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2743. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2399 613. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000163 -0.000003063 -0.000001858 2 9 -0.000000466 -0.000001615 -0.000000936 3 9 0.000002184 0.000002619 0.000001254 4 8 0.000000717 0.000000766 0.000000163 5 7 -0.000002354 0.000000700 0.000000769 6 7 -0.000001972 0.000001438 0.000001335 7 7 -0.000002726 0.000001993 0.000001989 8 7 0.000000305 -0.000000833 -0.000000700 9 7 0.000000049 0.000002022 0.000001152 10 6 -0.000002703 0.000002439 0.000001874 11 6 -0.000002286 0.000001222 0.000001262 12 6 -0.000001495 -0.000000613 -0.000000093 13 6 0.000000172 -0.000000031 -0.000000158 14 6 0.000000740 -0.000001346 -0.000000877 15 6 0.000002309 -0.000001041 -0.000001026 16 6 0.000000377 -0.000001700 -0.000001145 17 6 -0.000000442 -0.000002486 -0.000001664 18 6 -0.000000013 -0.000001408 -0.000000782 19 6 0.000000313 0.000001286 0.000001055 20 6 0.000000041 -0.000000678 -0.000000393 21 6 -0.000000699 -0.000001029 -0.000000582 22 6 -0.000000522 -0.000000432 -0.000000167 23 6 -0.000000139 0.000000805 0.000000415 24 6 0.000000747 0.000001101 0.000000511 25 6 0.000000831 0.000000338 0.000000140 26 6 0.000000397 0.000000189 0.000000169 27 6 0.000001376 0.000001220 0.000000485 28 6 0.000001270 0.000001643 0.000000841 29 6 0.000001151 0.000000872 0.000000315 30 6 0.000000585 -0.000000259 -0.000000281 31 6 -0.000000017 -0.000000436 -0.000000367 32 1 -0.000003044 0.000003069 0.000002446 33 1 -0.000002342 0.000000722 0.000000830 34 1 0.000000593 0.000000323 0.000000390 35 1 0.000000311 -0.000001949 -0.000001341 36 1 -0.000000623 -0.000003156 -0.000001872 37 1 -0.000001310 -0.000001846 -0.000000964 38 1 -0.000001220 -0.000000665 -0.000000226 39 1 0.000001361 0.000001914 0.000000999 40 1 0.000001308 0.000000709 0.000000175 41 1 0.000001466 0.000001826 0.000000929 42 1 0.000001348 0.000001131 0.000000534 43 1 0.000000151 -0.000000833 -0.000000533 44 1 -0.000001873 -0.000000975 -0.000000436 45 1 -0.000001717 -0.000000589 -0.000000024 46 1 0.000002712 -0.000000441 -0.000000765 47 1 0.000002712 -0.000001966 -0.000001736 48 1 0.000002602 -0.000000960 -0.000001106 ------------------------------------------------------------------- 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 0.000000249 RMS 0.000000058 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= -3.55D-11 DEPred=-1.07D-11 R= 3.30D+00 Trust test= 3.30D+00 RLast= 7.82D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 1 ITU= -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00232 0.00304 0.00324 0.00464 0.00693 Eigenvalues --- 0.00874 0.00971 0.01511 0.01622 0.01657 Eigenvalues --- 0.01812 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02157 0.02171 0.02181 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02242 0.02290 0.02320 0.02434 Eigenvalues --- 0.02494 0.02651 0.03000 0.03397 0.04686 Eigenvalues --- 0.04819 0.04910 0.05262 0.05527 0.05563 Eigenvalues --- 0.05638 0.06065 0.06221 0.06721 0.07271 Eigenvalues --- 0.07375 0.08458 0.08499 0.09366 0.12754 Eigenvalues --- 0.15161 0.15721 0.15837 0.15921 0.15988 Eigenvalues --- 0.15999 0.16002 0.16006 0.16009 0.16021 Eigenvalues --- 0.16043 0.16110 0.16183 0.17052 0.18569 Eigenvalues --- 0.19294 0.20734 0.21417 0.22013 0.22178 Eigenvalues --- 0.22615 0.22979 0.23426 0.23768 0.24002 Eigenvalues --- 0.24409 0.24744 0.24967 0.25002 0.25093 Eigenvalues --- 0.25265 0.25541 0.25833 0.26071 0.27764 Eigenvalues --- 0.28043 0.29307 0.29824 0.30315 0.30658 Eigenvalues --- 0.31972 0.33779 0.34389 0.34466 0.34585 Eigenvalues --- 0.34608 0.34845 0.34903 0.34987 0.35305 Eigenvalues --- 0.35367 0.35391 0.35424 0.35435 0.35461 Eigenvalues --- 0.35661 0.35922 0.36100 0.36800 0.37225 Eigenvalues --- 0.41016 0.41452 0.42200 0.42302 0.42941 Eigenvalues --- 0.42997 0.43820 0.45378 0.46367 0.46608 Eigenvalues --- 0.46811 0.46995 0.47238 0.47399 0.47807 Eigenvalues --- 0.48264 0.48526 0.49545 0.51947 0.52286 Eigenvalues --- 0.53527 0.54201 0.55186 0.56179 0.59479 Eigenvalues --- 0.64029 0.67692 1.25924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-4.83161775D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32232662D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002541 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 -0.00000 0.00000 -0.00000 -0.00000 3.27922 R2 3.24077 -0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R4 2.54428 0.00000 0.00000 0.00000 0.00000 2.54429 R5 2.65515 0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.84976 0.00000 0.00000 0.00000 0.00000 1.84976 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54119 0.00000 0.00000 0.00000 0.00000 2.54119 R9 2.72580 0.00000 0.00000 0.00000 0.00000 2.72580 R10 2.49746 0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49830 0.00000 0.00000 -0.00000 -0.00000 2.49830 R13 2.46475 -0.00000 0.00000 0.00000 0.00000 2.46475 R14 2.60059 0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R26 2.06433 0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70029 0.00000 0.00000 0.00000 0.00000 2.70029 R33 2.65167 -0.00000 0.00000 -0.00000 -0.00000 2.65167 R34 2.65127 0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65140 -0.00000 0.00000 -0.00000 -0.00000 2.65140 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64971 0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 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 1.56443 0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85047 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 0.000149 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.540558D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995441 7.984299 6.706314 2 9 0 -2.014304 10.796735 2.824210 3 9 0 2.463737 9.476360 0.054278 4 8 0 1.049215 8.394195 4.507367 5 7 0 1.083034 11.160036 5.095511 6 7 0 2.108695 10.875573 5.924546 7 7 0 2.700857 12.490050 4.453930 8 7 0 -0.529431 7.361497 6.476603 9 7 0 3.814985 4.264228 11.912592 10 6 0 3.051100 11.699991 5.501663 11 6 0 1.454064 12.114999 4.224476 12 6 0 -0.144470 10.404108 5.144607 13 6 0 -0.084090 9.167661 4.204841 14 6 0 -1.387653 8.322017 4.372604 15 6 0 -1.376624 7.099753 3.447386 16 6 0 -1.519682 7.874237 5.800089 17 6 0 -2.201415 7.296721 8.061959 18 6 0 -0.888168 7.035721 7.764634 19 6 0 3.016086 4.736452 11.211059 20 6 0 0.111762 6.450624 8.664182 21 6 0 -0.089853 6.417311 10.052425 22 6 0 0.857273 5.852855 10.892012 23 6 0 2.034527 5.316018 10.349378 24 6 0 2.251847 5.351023 8.964597 25 6 0 1.295143 5.914787 8.134200 26 6 0 0.062858 9.644521 2.768860 27 6 0 1.203649 9.323510 2.033388 28 6 0 1.350570 9.800495 0.738770 29 6 0 0.394178 10.599686 0.128428 30 6 0 -0.749345 10.926288 0.851620 31 6 0 -0.894016 10.448221 2.145030 32 1 0 4.024363 11.736135 5.972255 33 1 0 0.792781 12.501747 3.462265 34 1 0 0.850015 7.941964 5.352326 35 1 0 -2.242498 8.956742 4.125402 36 1 0 -2.739546 7.104414 8.979630 37 1 0 -0.985670 6.851881 10.484657 38 1 0 0.697494 5.832425 11.965096 39 1 0 3.163810 4.934626 8.549071 40 1 0 1.454552 5.937032 7.061514 41 1 0 1.972608 8.706131 2.481041 42 1 0 0.543388 10.955660 -0.885227 43 1 0 -1.529823 11.547839 0.425535 44 1 0 -0.974928 11.057089 4.874121 45 1 0 -0.276428 10.078951 6.177754 46 1 0 -0.498368 6.482902 3.651089 47 1 0 -2.273727 6.494757 3.601386 48 1 0 -1.346469 7.412747 2.400484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893174 0.000000 3 F 8.733754 5.428514 0.000000 4 O 4.621972 4.241504 4.796036 0.000000 5 N 5.414235 3.858017 5.491370 2.827884 0.000000 6 N 5.918009 5.159207 6.045156 3.047644 1.349147 7 N 7.604133 5.268400 5.338117 4.416651 2.190415 8 N 2.553793 5.229310 7.394455 2.726991 4.351592 9 N 9.344847 12.619546 13.023510 8.918714 10.074140 10 C 7.198486 5.800253 5.912997 3.990545 2.080816 11 C 6.558986 3.965872 5.037103 3.753440 1.344738 12 C 4.052461 3.005773 5.794386 2.422954 1.442430 13 C 4.016675 2.878498 4.879948 1.405044 2.474880 14 C 2.853987 2.985706 5.900309 2.441658 3.831611 15 C 3.744809 3.802980 5.648878 2.946835 5.025150 16 C 1.735287 4.200179 7.172780 2.922451 4.250534 17 C 1.714940 6.302311 9.520369 4.940260 5.874744 18 C 2.541740 6.310403 8.754517 4.026002 5.293375 19 C 8.184113 11.505263 12.134479 7.885883 9.077392 20 C 3.979965 7.583806 9.424294 4.683524 5.988100 21 C 4.700463 8.667753 10.762971 5.996100 6.959892 22 C 6.075074 9.888241 11.539801 6.874514 7.862350 23 C 6.759603 10.151820 11.112235 6.676459 7.915870 24 C 6.290311 9.249873 9.821257 5.529386 7.076763 25 C 4.973012 7.936110 8.907051 4.400212 6.065579 26 C 5.254814 2.375976 3.627872 2.357673 2.958184 27 C 6.423557 3.626433 2.351183 2.647272 3.572671 28 C 7.602497 4.082148 1.346378 4.033710 4.571775 29 C 7.848461 3.620339 2.355936 4.946551 5.045833 30 C 6.926592 2.346916 3.614131 4.796957 4.628484 31 C 5.593943 1.355652 4.073115 3.684536 3.622257 32 H 7.993295 6.874456 6.524154 4.708074 3.122816 33 H 6.729176 3.345729 4.853806 4.246172 2.133525 34 H 4.077084 4.769214 5.746980 0.978850 3.236702 35 H 2.858964 2.265115 6.244414 3.361210 4.105458 36 H 2.451050 7.214458 10.600103 6.001614 6.793126 37 H 4.426898 8.677696 11.295093 6.499807 7.202960 38 H 6.776661 10.749605 12.580361 7.893295 8.701912 39 H 7.115661 9.692843 9.658103 5.724989 7.417036 40 H 4.911202 7.321503 7.914964 3.567298 5.593117 41 H 6.561667 4.514848 2.592999 2.248545 3.694380 42 H 8.887282 4.508544 2.599758 5.991413 6.008512 43 H 7.368516 2.559790 4.514131 5.766997 5.365267 44 H 4.108703 2.313054 6.128132 3.364916 2.072395 45 H 3.472748 3.844695 6.735620 2.717705 2.046492 46 H 4.221844 4.646606 5.538223 2.604087 5.144198 47 H 3.518548 4.379306 6.626877 3.933269 5.938441 48 H 4.646069 3.475186 4.927560 3.337888 5.216113 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428680 6.389682 0.000000 9 N 9.081740 11.159618 7.616889 0.000000 10 C 1.321598 1.358164 5.709049 9.847542 0.000000 11 C 2.203397 1.322046 5.621576 11.239025 2.086615 12 C 2.430501 3.595007 3.343634 9.958967 3.466766 13 C 3.268433 4.342378 2.936232 9.932565 4.233657 14 C 4.599307 5.839095 2.466973 10.019208 5.691046 15 C 5.704436 6.833322 3.156327 10.327280 6.707233 16 C 4.710481 6.397721 1.304290 8.879951 5.968040 17 C 5.996146 8.001301 2.305012 7.760184 7.316612 18 C 5.206877 7.320626 1.376171 6.856120 6.511089 19 C 8.152263 10.289628 6.471215 1.163350 9.004960 20 C 5.574363 7.804121 2.454857 5.389467 6.796844 21 C 6.461354 8.718336 3.724408 4.831537 7.647334 22 C 7.174222 9.428683 4.867729 3.509043 8.249711 23 C 7.105863 9.309514 5.075062 2.592283 8.080153 24 C 6.307381 8.456561 4.238823 3.509302 7.275995 25 C 5.491251 7.665149 2.858263 4.832204 6.594105 26 C 3.957183 4.230312 4.394356 11.253170 4.541229 27 C 4.285921 4.257656 5.157056 11.402372 4.592349 28 C 5.350031 4.781150 6.511977 12.711329 5.402318 29 C 6.050675 5.253971 7.185976 13.809651 6.094387 30 C 5.822846 5.227416 6.663072 13.695300 6.055154 31 C 4.845993 4.735314 5.331352 12.482857 5.328964 32 H 2.100625 2.150666 6.334735 9.547819 1.081667 33 H 3.230928 2.150416 6.103822 12.181890 3.146738 34 H 3.243112 4.991775 1.871848 8.084175 4.357733 35 H 5.084458 6.085143 3.317763 10.924886 6.118962 36 H 6.860074 8.892976 3.349006 7.722098 8.169893 37 H 6.823475 9.041521 4.066001 5.637485 8.039273 38 H 7.994566 10.234992 5.828119 3.490093 9.041225 39 H 6.579989 8.606331 4.881071 3.490951 7.420886 40 H 5.109774 7.162040 2.511455 5.648263 6.180113 41 H 4.072190 4.329051 4.902321 10.586737 4.387539 42 H 6.987819 5.959498 8.262293 14.807524 6.901812 43 H 6.627962 5.917295 7.425743 14.614049 6.839231 44 H 3.262678 3.967535 4.052631 10.891570 4.125049 45 H 2.527356 4.201094 2.745520 9.134497 3.762620 46 H 5.591149 6.853133 2.959125 9.580186 6.575817 47 H 6.617722 7.836891 3.472848 10.541528 7.685004 48 H 6.028958 6.810029 4.157514 11.270936 6.880144 11 12 13 14 15 11 C 0.000000 12 C 2.515770 0.000000 13 C 3.324621 1.554222 0.000000 14 C 4.741730 2.544915 1.562861 0.000000 15 C 5.811141 3.913760 2.553552 1.532996 0.000000 16 C 5.413852 2.953153 2.505731 1.501884 2.481028 17 C 7.162724 4.732634 4.781301 3.914689 4.691840 18 C 6.619504 4.331704 4.226562 3.661955 4.345263 19 C 10.280818 8.883314 8.850637 8.888963 9.227985 20 C 7.321059 5.299349 5.225549 4.916097 5.463664 21 C 8.295319 6.323307 6.462096 6.129646 6.763730 22 C 9.166605 7.399328 7.522788 7.323874 7.871944 23 C 9.169379 7.597784 7.555066 7.514598 7.902858 24 C 8.297986 6.772615 6.532885 6.569564 6.831067 25 C 7.331700 5.582486 5.284253 5.209776 5.523469 26 C 3.187089 2.502825 1.520208 2.534756 3.001391 27 C 3.557525 3.558764 2.529382 3.631772 3.688129 28 C 4.185426 4.691577 3.804258 4.784194 4.697680 29 C 4.494122 5.048806 4.347020 5.135730 5.138166 30 C 4.200500 4.366724 3.844402 4.425719 4.666245 31 C 3.551862 3.092123 2.557076 3.118734 3.625090 32 H 3.131246 4.454039 5.157537 6.595832 7.552593 33 H 1.080664 2.847596 3.526535 4.801369 5.821346 34 H 4.364761 2.663512 1.921355 2.472136 3.048940 35 H 4.863022 2.745063 2.170144 1.093044 2.158205 36 H 8.081078 5.685930 5.840123 4.953268 5.697657 37 H 8.534787 6.468545 6.753648 6.299213 7.052479 38 H 9.998017 8.253985 8.482702 8.257836 8.857735 39 H 8.554712 7.242259 6.880389 7.045077 7.164531 40 H 6.798239 5.117242 4.578750 4.582196 4.735968 41 H 3.863785 3.802594 2.722958 3.875165 3.838180 42 H 5.318126 6.093952 5.431341 6.189489 6.109501 43 H 4.863867 5.049452 4.694523 5.099557 5.379639 44 H 2.727859 1.090508 2.193505 2.811134 4.225806 45 H 3.309892 1.091115 2.181703 2.753217 4.188193 46 H 5.988429 4.210902 2.772400 2.166508 1.092399 47 H 6.772871 4.711506 3.507575 2.172276 1.092945 48 H 5.768978 4.233586 2.815853 2.172032 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726415 6.610152 5.692775 0.000000 20 C 3.590448 2.535614 1.466761 4.226117 0.000000 21 C 4.716927 3.032162 2.500745 3.716796 1.403202 22 C 5.971899 4.410160 3.771767 2.451249 2.424116 23 C 6.314501 5.205638 4.263852 1.428932 2.797184 24 C 5.532192 4.942877 3.760028 2.451194 2.424733 25 C 4.148585 3.760435 2.481918 3.717146 1.402993 26 C 3.850544 6.217395 5.715596 10.202030 6.705087 27 C 4.868775 7.214292 6.515893 10.419005 7.308428 28 C 6.129092 8.515550 7.875194 11.751056 8.693011 29 C 6.577133 8.977060 8.523960 12.809240 9.494923 30 C 5.864791 8.201906 7.933822 12.641618 9.044844 31 C 4.514012 6.830175 6.574582 11.406405 7.713087 32 H 6.758723 7.926889 7.031321 8.800981 7.105740 33 H 5.676862 7.564040 7.156354 11.193154 8.008734 34 H 2.412581 4.131547 3.108342 7.020821 3.706414 35 H 2.121051 4.272452 4.332268 9.781109 5.694181 36 H 3.491443 1.081058 2.215521 6.611643 2.942262 37 H 4.824475 2.746886 2.727972 4.584403 2.163214 38 H 6.862374 5.077628 4.648240 2.673125 3.409001 39 H 6.175217 5.882380 4.631248 2.673439 3.409764 40 H 3.766965 4.026876 2.681386 4.593311 2.152999 41 H 4.889194 7.110242 6.236237 9.646782 6.839685 42 H 7.644925 10.048578 9.603924 13.824359 10.567538 43 H 6.510091 8.765730 8.639057 13.542075 9.826073 44 H 3.359274 5.080054 4.953180 9.799767 6.063413 45 H 2.559117 3.872546 3.486211 8.044694 4.415629 46 H 2.756283 4.797754 4.168789 8.517900 5.050188 47 H 2.702932 4.532669 4.420978 9.432967 5.596821 48 H 3.435155 5.726841 5.396878 10.189243 6.502772 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411227 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967968 8.999634 8.949172 7.849391 6.649535 27 C 8.626940 9.520538 9.268551 8.057358 6.989111 28 C 10.013237 10.904839 10.627423 9.395442 8.354292 29 C 10.780179 11.772918 11.622208 10.444006 9.319464 30 C 10.267454 11.363556 11.376839 10.291312 9.073645 31 C 8.911891 10.034644 10.110747 9.076583 7.823976 32 H 7.865396 8.297437 8.021007 7.270872 6.783122 33 H 9.012747 9.970610 10.030402 9.139878 8.091192 34 H 5.029796 5.920520 5.767946 4.661181 3.470794 35 H 6.797955 8.064100 8.383657 7.524504 6.151330 36 H 2.940046 4.261538 5.278858 5.290426 4.290533 37 H 1.085433 2.135516 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144950 1.084695 41 H 8.174245 8.951513 8.567813 7.305560 6.341038 42 H 11.858745 12.839022 12.658808 11.460794 10.359807 43 H 11.003310 12.152292 12.248381 11.207904 9.956667 44 H 7.008975 8.164313 8.484996 7.726788 6.498046 45 H 5.334369 6.431904 6.740066 6.042513 4.861870 46 H 6.414693 7.393624 7.255636 6.089187 4.861864 47 H 6.811108 7.960428 8.092334 7.110061 5.798241 48 H 7.818068 8.910432 8.888888 7.764416 6.488259 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507278 5.412195 6.187506 6.972809 7.047342 33 H 3.029412 3.508802 3.876250 3.858909 3.416970 34 H 3.192587 3.612350 4.998959 5.878807 5.632094 35 H 2.761867 4.048083 5.009125 5.062324 4.101983 36 H 7.271813 8.289961 9.586953 10.019028 9.199574 37 H 8.272350 9.073369 10.446754 11.099617 10.461933 38 H 9.975250 10.539578 11.924869 12.764227 12.310570 39 H 8.075261 8.096830 9.378983 10.520028 10.510163 40 H 5.840305 6.067391 7.410415 8.422138 8.265144 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383488 2.165420 1.084906 44 H 2.739429 3.977594 4.907963 4.960369 4.030943 45 H 3.453173 4.465096 5.683943 6.108618 5.413809 46 H 3.330036 3.685495 4.786084 5.491238 5.257727 47 H 4.009207 4.748959 5.679613 6.002466 5.433546 48 H 2.665092 3.207628 3.966945 4.283534 3.885936 31 32 33 34 35 31 C 0.000000 32 H 6.363711 0.000000 33 H 2.966034 4.162851 0.000000 34 H 4.428286 4.985632 4.936317 0.000000 35 H 2.822195 7.099961 4.713781 3.478327 0.000000 36 H 7.829353 8.731987 8.488218 5.171438 5.219359 37 H 9.082480 8.325752 9.186831 5.558673 6.815437 38 H 10.966867 9.046325 10.806807 6.942777 8.936763 39 H 9.374295 7.324006 9.421183 4.961543 8.060672 40 H 7.073783 6.435838 7.515851 2.703061 5.604247 41 H 3.371248 5.057588 4.094080 3.176230 4.531429 42 H 3.392062 7.729902 4.620959 6.934223 6.071510 43 H 2.137773 7.851785 3.940324 6.552803 4.572822 44 H 2.797356 5.163323 2.684245 3.641854 2.564912 45 H 4.096417 4.613598 3.793023 2.552826 3.055640 46 H 4.260106 7.310223 6.158670 2.615570 3.063796 47 H 4.433334 8.529888 6.745869 3.862378 2.517327 48 H 3.079622 7.764989 5.621537 3.717255 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324857 0.000000 38 H 4.726966 2.462526 0.000000 39 H 6.304202 4.963924 4.307898 0.000000 40 H 4.757352 4.302271 4.962781 2.477742 0.000000 41 H 8.185447 8.731982 9.991566 7.243217 5.377455 42 H 11.087161 12.184140 13.834814 11.494583 9.442856 43 H 9.714936 11.114588 13.068603 11.478528 9.188246 44 H 5.965963 7.011562 8.965268 8.253420 6.074705 45 H 4.771303 5.428298 7.243952 6.627402 4.575239 46 H 5.813992 6.860850 8.424721 6.308639 3.967728 47 H 5.432695 7.011850 8.900476 7.515343 5.116991 48 H 6.732080 8.111634 9.907422 8.018031 5.634594 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465624 5.956984 4.509840 0.000000 45 H 4.539656 7.164245 6.067673 1.773165 0.000000 46 H 3.523845 6.455152 6.092757 4.758792 4.400553 47 H 4.916981 6.925712 6.014405 4.911375 4.844927 48 H 3.563089 5.188418 4.586177 4.420197 4.745672 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327058 0.0737501 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8660994233 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8116929517 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= 0.000028 0.000006 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2927. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 2726 2709. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2927. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2199 1152. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000275 -0.000002994 -0.000001830 2 9 -0.000000499 -0.000001588 -0.000000922 3 9 0.000002156 0.000002614 0.000001274 4 8 0.000000680 0.000000720 0.000000417 5 7 -0.000002009 0.000000727 0.000000935 6 7 -0.000002306 0.000001420 0.000001319 7 7 -0.000002761 0.000002189 0.000001928 8 7 0.000000398 -0.000000860 -0.000000724 9 7 0.000000122 0.000001963 0.000001236 10 6 -0.000002744 0.000002314 0.000001898 11 6 -0.000002460 0.000001028 0.000001048 12 6 -0.000001363 -0.000000261 0.000000029 13 6 -0.000000007 -0.000000208 -0.000000133 14 6 0.000000842 -0.000001203 -0.000001011 15 6 0.000002238 -0.000001180 -0.000001171 16 6 0.000000457 -0.000001722 -0.000001046 17 6 -0.000000356 -0.000002552 -0.000001555 18 6 0.000000049 -0.000001413 -0.000000840 19 6 0.000000075 0.000001443 0.000000850 20 6 0.000000025 -0.000000655 -0.000000496 21 6 -0.000000715 -0.000001085 -0.000000542 22 6 -0.000000758 -0.000000344 -0.000000126 23 6 0.000000206 0.000000625 0.000000432 24 6 0.000000801 0.000001100 0.000000583 25 6 0.000000742 0.000000473 0.000000108 26 6 0.000000565 0.000000151 -0.000000044 27 6 0.000001120 0.000001249 0.000000649 28 6 0.000001421 0.000001596 0.000000758 29 6 0.000001161 0.000000850 0.000000326 30 6 0.000000399 -0.000000218 -0.000000146 31 6 0.000000187 -0.000000555 -0.000000416 32 1 -0.000002999 0.000003044 0.000002500 33 1 -0.000002289 0.000000723 0.000000844 34 1 0.000000552 0.000000493 0.000000143 35 1 0.000000369 -0.000001982 -0.000001319 36 1 -0.000000743 -0.000003124 -0.000001883 37 1 -0.000001277 -0.000001917 -0.000000956 38 1 -0.000001242 -0.000000687 -0.000000191 39 1 0.000001388 0.000001936 0.000000969 40 1 0.000001350 0.000000691 0.000000237 41 1 0.000001445 0.000001855 0.000000906 42 1 0.000001367 0.000001147 0.000000466 43 1 0.000000149 -0.000000811 -0.000000551 44 1 -0.000001832 -0.000001032 -0.000000275 45 1 -0.000001693 -0.000000643 -0.000000134 46 1 0.000002724 -0.000000426 -0.000000753 47 1 0.000002741 -0.000001922 -0.000001715 48 1 0.000002597 -0.000000969 -0.000001073 ------------------------------------------------------------------- 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 0.000000093 RMS 0.000000027 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= 4.50D-11 DEPred=-1.54D-11 R=-2.92D+00 Trust test=-2.92D+00 RLast= 8.33D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00228 0.00286 0.00318 0.00441 0.00749 Eigenvalues --- 0.00870 0.00968 0.01515 0.01617 0.01657 Eigenvalues --- 0.01812 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02181 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02291 0.02318 0.02436 Eigenvalues --- 0.02493 0.02627 0.03004 0.03397 0.04684 Eigenvalues --- 0.04813 0.04899 0.05264 0.05531 0.05569 Eigenvalues --- 0.05638 0.06067 0.06203 0.06743 0.07325 Eigenvalues --- 0.07378 0.08472 0.08508 0.09373 0.12772 Eigenvalues --- 0.15294 0.15721 0.15850 0.15936 0.15989 Eigenvalues --- 0.15999 0.16002 0.16005 0.16009 0.16022 Eigenvalues --- 0.16047 0.16103 0.16221 0.17168 0.18597 Eigenvalues --- 0.19330 0.20695 0.21444 0.22015 0.22143 Eigenvalues --- 0.22585 0.22978 0.23439 0.23781 0.23996 Eigenvalues --- 0.24418 0.24744 0.24965 0.25007 0.25095 Eigenvalues --- 0.25262 0.25521 0.25831 0.26070 0.27810 Eigenvalues --- 0.28043 0.29304 0.29827 0.30307 0.30673 Eigenvalues --- 0.31978 0.33765 0.34389 0.34465 0.34589 Eigenvalues --- 0.34607 0.34845 0.34906 0.34993 0.35303 Eigenvalues --- 0.35368 0.35391 0.35420 0.35430 0.35463 Eigenvalues --- 0.35660 0.35921 0.36097 0.36800 0.37234 Eigenvalues --- 0.40971 0.41472 0.42297 0.42372 0.42954 Eigenvalues --- 0.43055 0.43836 0.45377 0.46357 0.46627 Eigenvalues --- 0.46815 0.47023 0.47260 0.47423 0.47810 Eigenvalues --- 0.48304 0.48607 0.49561 0.51946 0.52374 Eigenvalues --- 0.53595 0.54267 0.55089 0.56190 0.59511 Eigenvalues --- 0.64148 0.67704 1.25945 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-1.47478833D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.28238854D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001803 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 0.00000 0.00000 0.00000 0.00000 3.27922 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56181 -0.00000 0.00000 0.00000 0.00000 2.56181 R4 2.54429 0.00000 0.00000 -0.00000 -0.00000 2.54429 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.84976 -0.00000 0.00000 -0.00000 -0.00000 1.84976 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54119 0.00000 0.00000 0.00000 0.00000 2.54119 R9 2.72580 -0.00000 0.00000 -0.00000 -0.00000 2.72580 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49830 0.00000 0.00000 0.00000 0.00000 2.49830 R13 2.46475 -0.00000 0.00000 -0.00000 -0.00000 2.46475 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70029 -0.00000 0.00000 -0.00000 -0.00000 2.70029 R33 2.65167 0.00000 0.00000 0.00000 0.00000 2.65167 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65140 0.00000 0.00000 0.00000 0.00000 2.65140 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64971 -0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 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 1.56443 -0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85047 -0.00000 0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.03241 D103 0.00100 -0.00000 0.00000 0.00000 0.00000 0.00100 D104 3.13693 0.00000 0.00000 0.00000 0.00000 3.13693 D105 -0.02773 0.00000 0.00000 0.00000 0.00000 -0.02773 D106 3.10241 0.00000 0.00000 0.00000 0.00000 3.10241 D107 -3.13141 0.00000 0.00000 -0.00000 -0.00000 -3.13141 D108 -0.00128 -0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.13922 0.00000 0.00000 0.00000 0.00000 3.13922 D110 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D111 0.00334 0.00000 0.00000 0.00000 0.00000 0.00334 D112 -3.13584 0.00000 0.00000 0.00000 0.00000 -3.13584 D113 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D114 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D115 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 D116 3.14016 -0.00000 0.00000 -0.00000 -0.00000 3.14016 D117 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D120 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D121 3.13079 -0.00000 0.00000 0.00000 0.00000 3.13079 D122 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-6.478697D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995443 7.984298 6.706314 2 9 0 -2.014303 10.796743 2.824213 3 9 0 2.463724 9.476346 0.054268 4 8 0 1.049214 8.394198 4.507365 5 7 0 1.083041 11.160033 5.095512 6 7 0 2.108693 10.875573 5.924558 7 7 0 2.700876 12.490033 4.453931 8 7 0 -0.529430 7.361502 6.476604 9 7 0 3.814988 4.264237 11.912595 10 6 0 3.051106 11.699981 5.501675 11 6 0 1.454083 12.114986 4.224470 12 6 0 -0.144467 10.404112 5.144606 13 6 0 -0.084091 9.167664 4.204840 14 6 0 -1.387654 8.322023 4.372605 15 6 0 -1.376630 7.099759 3.447387 16 6 0 -1.519682 7.874241 5.800091 17 6 0 -2.201416 7.296717 8.061958 18 6 0 -0.888168 7.035722 7.764634 19 6 0 3.016088 4.736459 11.211061 20 6 0 0.111763 6.450626 8.664182 21 6 0 -0.089867 6.417284 10.052423 22 6 0 0.857259 5.852830 10.892010 23 6 0 2.034530 5.316024 10.349380 24 6 0 2.251863 5.351057 8.964601 25 6 0 1.295158 5.914818 8.134205 26 6 0 0.062855 9.644522 2.768858 27 6 0 1.203643 9.323505 2.033383 28 6 0 1.350561 9.800486 0.738763 29 6 0 0.394170 10.599681 0.128423 30 6 0 -0.749350 10.926288 0.851618 31 6 0 -0.894019 10.448224 2.145030 32 1 0 4.024365 11.736125 5.972274 33 1 0 0.792809 12.501730 3.462250 34 1 0 0.850015 7.941969 5.352324 35 1 0 -2.242499 8.956749 4.125405 36 1 0 -2.739549 7.104408 8.979627 37 1 0 -0.985697 6.851830 10.484654 38 1 0 0.697469 5.832378 11.965092 39 1 0 3.163837 4.934683 8.549077 40 1 0 1.454578 5.937084 7.061520 41 1 0 1.972600 8.706124 2.481035 42 1 0 0.543377 10.955652 -0.885233 43 1 0 -1.529827 11.547841 0.425534 44 1 0 -0.974922 11.057096 4.874120 45 1 0 -0.276426 10.078955 6.177752 46 1 0 -0.498373 6.482906 3.651087 47 1 0 -2.273732 6.494763 3.601391 48 1 0 -1.346478 7.412753 2.400485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893178 0.000000 3 F 8.733752 5.428514 0.000000 4 O 4.621973 4.241504 4.796036 0.000000 5 N 5.414241 3.858020 5.491378 2.827880 0.000000 6 N 5.918008 5.159210 6.045179 3.047647 1.349147 7 N 7.604139 5.268408 5.338126 4.416640 2.190415 8 N 2.553793 5.229311 7.394454 2.726991 4.351588 9 N 9.344848 12.619547 13.023514 8.918717 10.074133 10 C 7.198487 5.800259 5.913020 3.990542 2.080815 11 C 6.558995 3.965878 5.037101 3.753426 1.344738 12 C 4.052468 3.005773 5.794389 2.422953 1.442429 13 C 4.016677 2.878498 4.879949 1.405044 2.474879 14 C 2.853986 2.985707 5.900306 2.441658 3.831610 15 C 3.744805 3.802981 5.648871 2.946836 5.025150 16 C 1.735287 4.200180 7.172778 2.922451 4.250533 17 C 1.714940 6.302315 9.520369 4.940262 5.874749 18 C 2.541740 6.310406 8.754517 4.026004 5.293375 19 C 8.184113 11.505264 12.134483 7.885885 9.077385 20 C 3.979966 7.583808 9.424295 4.683526 5.988097 21 C 4.700463 8.667764 10.762982 5.996111 6.959910 22 C 6.075074 9.888250 11.539812 6.874524 7.862364 23 C 6.759604 10.151821 11.112238 6.676462 7.915864 24 C 6.290313 9.249867 9.821250 5.529379 7.076737 25 C 4.973014 7.936103 8.907043 4.400202 6.065553 26 C 5.254815 2.375976 3.627872 2.357673 2.958188 27 C 6.423556 3.626432 2.351183 2.647272 3.572677 28 C 7.602496 4.082148 1.346378 4.033711 4.571783 29 C 7.848461 3.620339 2.355936 4.946551 5.045841 30 C 6.926593 2.346916 3.614131 4.796957 4.628491 31 C 5.593946 1.355652 4.073115 3.684536 3.622262 32 H 7.993292 6.874463 6.524185 4.708073 3.122816 33 H 6.729189 3.345736 4.853787 4.246154 2.133525 34 H 4.077085 4.769214 5.746980 0.978850 3.236695 35 H 2.858964 2.265117 6.244412 3.361210 4.105458 36 H 2.451049 7.214461 10.600103 6.001617 6.793132 37 H 4.426897 8.677714 11.295111 6.499826 7.202995 38 H 6.776659 10.749619 12.580378 7.893310 8.701937 39 H 7.115663 9.692830 9.658088 5.724973 7.416995 40 H 4.911206 7.321489 7.914944 3.567274 5.593070 41 H 6.561666 4.514848 2.592999 2.248545 3.694385 42 H 8.887281 4.508544 2.599758 5.991413 6.008521 43 H 7.368518 2.559790 4.514131 5.766997 5.365274 44 H 4.108713 2.313054 6.128135 3.364916 2.072395 45 H 3.472753 3.844693 6.735623 2.717704 2.046491 46 H 4.221841 4.646606 5.538214 2.604088 5.144196 47 H 3.518540 4.379308 6.626871 3.933270 5.938440 48 H 4.646064 3.475187 4.927554 3.337892 5.216114 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428673 6.389673 0.000000 9 N 9.081729 11.159598 7.616890 0.000000 10 C 1.321598 1.358164 5.709039 9.847523 0.000000 11 C 2.203397 1.322046 5.621569 11.239012 2.086615 12 C 2.430500 3.595007 3.343634 9.958967 3.466765 13 C 3.268437 4.342375 2.936232 9.932568 4.233659 14 C 4.599307 5.839093 2.466974 10.019210 5.691045 15 C 5.704439 6.833319 3.156329 10.327285 6.707234 16 C 4.710477 6.397718 1.304290 8.879952 5.968036 17 C 5.996143 8.001304 2.305012 7.760184 7.316610 18 C 5.206872 7.320622 1.376171 6.856121 6.511082 19 C 8.152252 10.289610 6.471216 1.163350 9.004941 20 C 5.574355 7.804112 2.454857 5.389467 6.796832 21 C 6.461368 8.718350 3.724411 4.831536 7.647347 22 C 7.174232 9.428692 4.867731 3.509043 8.249718 23 C 7.105853 9.309498 5.075063 2.592283 8.080136 24 C 6.307348 8.456521 4.238822 3.509303 7.275953 25 C 5.491217 7.665110 2.858261 4.832204 6.594064 26 C 3.957194 4.230315 4.394356 11.253173 4.541239 27 C 4.285939 4.257659 5.157055 11.402375 4.592364 28 C 5.350051 4.781159 6.511976 12.711333 5.402339 29 C 6.050693 5.253984 7.185975 13.809654 6.094408 30 C 5.822860 5.227429 6.663072 13.695302 6.055170 31 C 4.846003 4.735322 5.331352 12.482859 5.328975 32 H 2.100625 2.150666 6.334724 9.547794 1.081667 33 H 3.230928 2.150416 6.103818 12.181880 3.146738 34 H 3.243109 4.991762 1.871848 8.084178 4.357725 35 H 5.084458 6.085145 3.317763 10.924887 6.118962 36 H 6.860072 8.892981 3.349007 7.722101 8.169892 37 H 6.823506 9.041558 4.066006 5.637484 8.039305 38 H 7.994587 10.235016 5.828122 3.490093 9.041247 39 H 6.579940 8.606269 4.881068 3.490952 7.420824 40 H 5.109719 7.161978 2.511451 5.648263 6.180049 41 H 4.072209 4.329049 4.902320 10.586741 4.387553 42 H 6.987838 5.959514 8.262293 14.807528 6.901835 43 H 6.627974 5.917310 7.425744 14.614052 6.839247 44 H 3.262676 3.967539 4.052633 10.891570 4.125049 45 H 2.527351 4.201094 2.745519 9.134497 3.762616 46 H 5.591152 6.853125 2.959128 9.580193 6.575815 47 H 6.617723 7.836888 3.472849 10.541531 7.685004 48 H 6.028966 6.810029 4.157517 11.270942 6.880149 11 12 13 14 15 11 C 0.000000 12 C 2.515771 0.000000 13 C 3.324616 1.554222 0.000000 14 C 4.741728 2.544916 1.562860 0.000000 15 C 5.811136 3.913761 2.553552 1.532997 0.000000 16 C 5.413851 2.953155 2.505731 1.501884 2.481028 17 C 7.162730 4.732641 4.781304 3.914689 4.691837 18 C 6.619504 4.331708 4.226565 3.661955 4.345263 19 C 10.280806 8.883315 8.850639 8.888965 9.227990 20 C 7.321055 5.299352 5.225552 4.916098 5.463665 21 C 8.295337 6.323325 6.462108 6.129650 6.763728 22 C 9.166618 7.399343 7.522799 7.323878 7.871944 23 C 9.169369 7.597785 7.555068 7.514600 7.902862 24 C 8.297954 6.772601 6.532878 6.569563 6.831074 25 C 7.331668 5.582471 5.284244 5.209774 5.523476 26 C 3.187086 2.502826 1.520208 2.534755 3.001389 27 C 3.557520 3.558766 2.529382 3.631769 3.688125 28 C 4.185425 4.691580 3.804259 4.784191 4.697675 29 C 4.494126 5.048808 4.347020 5.135728 5.138162 30 C 4.200506 4.366725 3.844402 4.425718 4.666243 31 C 3.551866 3.092124 2.557076 3.118734 3.625089 32 H 3.131246 4.454038 5.157540 6.595831 7.552595 33 H 1.080664 2.847597 3.526526 4.801366 5.821338 34 H 4.364748 2.663511 1.921354 2.472135 3.048942 35 H 4.863024 2.745063 2.170143 1.093044 2.158205 36 H 8.081086 5.685937 5.840126 4.953267 5.697653 37 H 8.534825 6.468577 6.753668 6.299220 7.052476 38 H 9.998043 8.254008 8.482717 8.257841 8.857733 39 H 8.554662 7.242234 6.880375 7.045074 7.164540 40 H 6.798186 5.117211 4.578731 4.582192 4.735981 41 H 3.863776 3.802597 2.722958 3.875162 3.838176 42 H 5.318130 6.093955 5.431341 6.189487 6.109496 43 H 4.863876 5.049453 4.694523 5.099557 5.379638 44 H 2.727864 1.090508 2.193506 2.811137 4.225808 45 H 3.309894 1.091115 2.181702 2.753215 4.188192 46 H 5.988420 4.210902 2.772399 2.166508 1.092399 47 H 6.772868 4.711506 3.507575 2.172276 1.092945 48 H 5.768974 4.233587 2.815854 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726415 6.610153 5.692775 0.000000 20 C 3.590448 2.535615 1.466761 4.226117 0.000000 21 C 4.716930 3.032160 2.500745 3.716796 1.403202 22 C 5.971901 4.410158 3.771767 2.451249 2.424116 23 C 6.314502 5.205640 4.263852 1.428932 2.797185 24 C 5.532192 4.942879 3.760028 2.451194 2.424734 25 C 4.148584 3.760438 2.481919 3.717147 1.402993 26 C 3.850544 6.217397 5.715598 10.202033 6.705089 27 C 4.868773 7.214293 6.515893 10.419009 7.308430 28 C 6.129091 8.515550 7.875195 11.751059 8.693012 29 C 6.577132 8.977060 8.523961 12.809242 9.494925 30 C 5.864792 8.201907 7.933824 12.641620 9.044845 31 C 4.514013 6.830178 6.574584 11.406407 7.713089 32 H 6.758717 7.926883 7.031311 8.800957 7.105725 33 H 5.676862 7.564050 7.156356 11.193144 8.008732 34 H 2.412581 4.131549 3.108344 7.020824 3.706417 35 H 2.121051 4.272452 4.332268 9.781110 5.694181 36 H 3.491442 1.081058 2.215522 6.611645 2.942264 37 H 4.824479 2.746880 2.727973 4.584402 2.163215 38 H 6.862377 5.077625 4.648240 2.673125 3.409001 39 H 6.175216 5.882384 4.631249 2.673440 3.409764 40 H 3.766963 4.026882 2.681387 4.593311 2.152999 41 H 4.889192 7.110243 6.236238 9.646786 6.839686 42 H 7.644924 10.048578 9.603925 13.824363 10.567540 43 H 6.510092 8.765732 8.639058 13.542077 9.826075 44 H 3.359278 5.080064 4.953186 9.799767 6.063417 45 H 2.559116 3.872553 3.486214 8.044695 4.415631 46 H 2.756284 4.797752 4.168790 8.517906 5.050191 47 H 2.702930 4.532662 4.420975 9.432970 5.596820 48 H 3.435155 5.726838 5.396879 10.189249 6.502774 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403059 0.000000 24 C 2.793545 2.431378 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967980 8.999645 8.949174 7.849385 6.649527 27 C 8.626951 9.520549 9.268554 8.057351 6.989102 28 C 10.013249 10.904850 10.627426 9.395435 8.354283 29 C 10.780190 11.772928 11.622210 10.443999 9.319456 30 C 10.267465 11.363566 11.376842 10.291306 9.073638 31 C 8.911902 10.034654 10.110749 9.076577 7.823968 32 H 7.865404 8.297440 8.020985 7.270824 6.783076 33 H 9.012767 9.970624 10.030394 9.139849 8.091163 34 H 5.029807 5.920529 5.767948 4.661175 3.470785 35 H 6.797959 8.064103 8.383658 7.524502 6.151328 36 H 2.940042 4.261536 5.278861 5.290432 4.290539 37 H 1.085433 2.135515 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878755 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144949 1.084694 41 H 8.174257 8.951524 8.567816 7.305553 6.341029 42 H 11.858756 12.839033 12.658810 11.460788 10.359799 43 H 11.003321 12.152302 12.248384 11.207898 9.956660 44 H 7.008994 8.164329 8.484997 7.726776 6.498033 45 H 5.334389 6.431920 6.740067 6.042499 4.861853 46 H 6.414692 7.393625 7.255642 6.089197 4.861874 47 H 6.811100 7.960422 8.092336 7.110071 5.798251 48 H 7.818068 8.910433 8.888893 7.764424 6.488266 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507290 5.412215 6.187533 6.972834 7.047361 33 H 3.029400 3.508783 3.876234 3.858900 3.416968 34 H 3.192586 3.612350 4.998959 5.878807 5.632094 35 H 2.761867 4.048081 5.009124 5.062323 4.101982 36 H 7.271815 8.289962 9.586954 10.019029 9.199575 37 H 8.272369 9.073388 10.446773 11.099636 10.461952 38 H 9.975265 10.539594 11.924885 12.764243 12.310585 39 H 8.075247 8.096815 9.378968 10.520013 10.510149 40 H 5.840286 6.067371 7.410396 8.422121 8.265128 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383489 2.165420 1.084906 44 H 2.739430 3.977596 4.907965 4.960371 4.030945 45 H 3.453173 4.465099 5.683946 6.108620 5.413809 46 H 3.330033 3.685489 4.786077 5.491232 5.257723 47 H 4.009206 4.748954 5.679608 6.002462 5.433544 48 H 2.665091 3.207624 3.966940 4.283530 3.885933 31 32 33 34 35 31 C 0.000000 32 H 6.363724 0.000000 33 H 2.966032 4.162851 0.000000 34 H 4.428285 4.985625 4.936302 0.000000 35 H 2.822195 7.099961 4.713784 3.478326 0.000000 36 H 7.829356 8.731982 8.488232 5.171441 5.219358 37 H 9.082499 8.325781 9.186871 5.558691 6.815444 38 H 10.966882 9.046344 10.806835 6.942791 8.936767 39 H 9.374282 7.323936 9.421136 4.961529 8.060668 40 H 7.073767 6.435770 7.515801 2.703038 5.604242 41 H 3.371248 5.057607 4.094058 3.176230 4.531427 42 H 3.392062 7.729930 4.620951 6.934222 6.071508 43 H 2.137773 7.851804 3.940328 6.552803 4.572822 44 H 2.797357 5.163322 2.684254 3.641853 2.564914 45 H 4.096417 4.613593 3.793027 2.552824 3.055637 46 H 4.260104 7.310224 6.158656 2.615573 3.063796 47 H 4.433334 8.529888 6.745865 3.862378 2.517328 48 H 3.079621 7.764997 5.621529 3.717258 2.482363 36 37 38 39 40 36 H 0.000000 37 H 2.324844 0.000000 38 H 4.726961 2.462525 0.000000 39 H 6.304210 4.963924 4.307898 0.000000 40 H 4.757361 4.302272 4.962781 2.477741 0.000000 41 H 8.185447 8.732001 9.991583 7.243201 5.377433 42 H 11.087161 12.184160 13.834831 11.494568 9.442839 43 H 9.714938 11.114607 13.068618 11.478515 9.188231 44 H 5.965973 7.011595 8.965292 8.253398 6.074679 45 H 4.771310 5.428333 7.243976 6.627377 4.575207 46 H 5.813989 6.860847 8.424720 6.308652 3.967744 47 H 5.432686 7.011836 8.900466 7.515359 5.117011 48 H 6.732075 8.111633 9.907423 8.018040 5.634605 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465626 5.956986 4.509841 0.000000 45 H 4.539659 7.164247 6.067672 1.773165 0.000000 46 H 3.523838 6.455145 6.092754 4.758794 4.400552 47 H 4.916976 6.925708 6.014404 4.911378 4.844925 48 H 3.563085 5.188413 4.586175 4.420200 4.745671 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327057 0.0737501 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8659433297 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8115368758 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.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 3.89D-15 for 3119. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1327 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3119. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2345 1314. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000199 -0.000003034 -0.000001871 2 9 -0.000000467 -0.000001613 -0.000000938 3 9 0.000002168 0.000002623 0.000001262 4 8 0.000000660 0.000000759 0.000000257 5 7 -0.000002135 0.000000772 0.000000748 6 7 -0.000002123 0.000001402 0.000001329 7 7 -0.000002817 0.000002092 0.000001881 8 7 0.000000356 -0.000000873 -0.000000641 9 7 0.000000056 0.000002015 0.000001164 10 6 -0.000002698 0.000002343 0.000001958 11 6 -0.000002395 0.000001167 0.000001223 12 6 -0.000001462 -0.000000489 -0.000000038 13 6 0.000000162 -0.000000107 -0.000000155 14 6 0.000000756 -0.000001320 -0.000000924 15 6 0.000002302 -0.000001078 -0.000001075 16 6 0.000000366 -0.000001660 -0.000001138 17 6 -0.000000386 -0.000002516 -0.000001618 18 6 0.000000037 -0.000001413 -0.000000812 19 6 0.000000392 0.000001238 0.000001123 20 6 0.000000033 -0.000000679 -0.000000394 21 6 -0.000000710 -0.000001018 -0.000000658 22 6 -0.000000701 -0.000000349 -0.000000100 23 6 -0.000000101 0.000000788 0.000000382 24 6 0.000000783 0.000001098 0.000000391 25 6 0.000000726 0.000000402 0.000000129 26 6 0.000000460 0.000000182 0.000000078 27 6 0.000001270 0.000001247 0.000000535 28 6 0.000001339 0.000001611 0.000000833 29 6 0.000001157 0.000000866 0.000000315 30 6 0.000000519 -0.000000239 -0.000000248 31 6 0.000000049 -0.000000500 -0.000000339 32 1 -0.000003003 0.000003062 0.000002472 33 1 -0.000002296 0.000000705 0.000000872 34 1 0.000000577 0.000000380 0.000000294 35 1 0.000000332 -0.000001967 -0.000001336 36 1 -0.000000655 -0.000003151 -0.000001873 37 1 -0.000001282 -0.000001861 -0.000000960 38 1 -0.000001205 -0.000000670 -0.000000192 39 1 0.000001389 0.000001894 0.000000999 40 1 0.000001322 0.000000691 0.000000207 41 1 0.000001454 0.000001840 0.000000918 42 1 0.000001355 0.000001139 0.000000508 43 1 0.000000146 -0.000000822 -0.000000544 44 1 -0.000001849 -0.000001003 -0.000000382 45 1 -0.000001714 -0.000000601 -0.000000058 46 1 0.000002712 -0.000000438 -0.000000763 47 1 0.000002720 -0.000001952 -0.000001730 48 1 0.000002600 -0.000000963 -0.000001092 ------------------------------------------------------------------- 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 0.000000305 RMS 0.000000045 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= -2.41D-11 DEPred=-6.48D-12 R= 3.72D+00 Trust test= 3.72D+00 RLast= 5.98D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00232 0.00304 0.00341 0.00499 0.00669 Eigenvalues --- 0.00876 0.00973 0.01514 0.01626 0.01659 Eigenvalues --- 0.01812 0.01906 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02157 0.02171 0.02181 0.02193 Eigenvalues --- 0.02197 0.02205 0.02216 0.02226 0.02235 Eigenvalues --- 0.02239 0.02242 0.02290 0.02322 0.02433 Eigenvalues --- 0.02494 0.02664 0.03002 0.03397 0.04686 Eigenvalues --- 0.04813 0.04919 0.05260 0.05521 0.05562 Eigenvalues --- 0.05638 0.06059 0.06229 0.06723 0.07244 Eigenvalues --- 0.07376 0.08469 0.08493 0.09365 0.12753 Eigenvalues --- 0.15201 0.15688 0.15840 0.15925 0.15989 Eigenvalues --- 0.15999 0.16002 0.16005 0.16009 0.16021 Eigenvalues --- 0.16043 0.16106 0.16194 0.17087 0.18580 Eigenvalues --- 0.19250 0.20775 0.21387 0.22010 0.22185 Eigenvalues --- 0.22632 0.22977 0.23422 0.23777 0.23995 Eigenvalues --- 0.24419 0.24742 0.24963 0.25004 0.25096 Eigenvalues --- 0.25265 0.25532 0.25832 0.26069 0.27717 Eigenvalues --- 0.28045 0.29304 0.29819 0.30300 0.30648 Eigenvalues --- 0.31936 0.33764 0.34381 0.34466 0.34579 Eigenvalues --- 0.34607 0.34842 0.34902 0.34988 0.35302 Eigenvalues --- 0.35367 0.35390 0.35418 0.35432 0.35461 Eigenvalues --- 0.35660 0.35922 0.36091 0.36798 0.37229 Eigenvalues --- 0.41185 0.41480 0.42200 0.42307 0.42885 Eigenvalues --- 0.43116 0.43818 0.45379 0.46223 0.46606 Eigenvalues --- 0.46806 0.46975 0.47247 0.47386 0.47809 Eigenvalues --- 0.48254 0.48558 0.49548 0.51837 0.52265 Eigenvalues --- 0.53528 0.54220 0.55100 0.56177 0.59441 Eigenvalues --- 0.64045 0.67662 1.25965 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-3.90937435D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32013983D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002256 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 -0.00000 0.00000 -0.00000 -0.00000 3.27922 R2 3.24077 -0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R4 2.54429 0.00000 0.00000 0.00000 0.00000 2.54429 R5 2.65515 0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.84976 0.00000 0.00000 0.00000 0.00000 1.84976 R7 2.54952 0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54119 -0.00000 0.00000 -0.00000 -0.00000 2.54119 R9 2.72580 0.00000 0.00000 0.00000 0.00000 2.72580 R10 2.49746 0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49830 -0.00000 0.00000 -0.00000 -0.00000 2.49830 R13 2.46475 -0.00000 0.00000 0.00000 0.00000 2.46475 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06555 0.00000 0.00000 -0.00000 -0.00000 2.06555 R26 2.06433 0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70029 0.00000 0.00000 0.00000 0.00000 2.70029 R33 2.65167 -0.00000 0.00000 -0.00000 -0.00000 2.65167 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 -0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65140 0.00000 0.00000 -0.00000 -0.00000 2.65140 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64971 0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 -0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 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 1.56443 -0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85047 0.00000 0.00000 0.00000 0.00000 1.85047 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11243 0.00000 0.00000 0.00000 0.00000 2.11243 A5 2.25108 -0.00000 0.00000 -0.00000 -0.00000 2.25108 A6 1.78642 0.00000 0.00000 0.00000 0.00000 1.78642 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96125 0.00000 0.00000 -0.00000 -0.00000 1.96125 A9 2.01067 -0.00000 0.00000 -0.00000 -0.00000 2.01067 A10 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15103 -0.00000 0.00000 -0.00000 -0.00000 2.15103 A12 1.92756 0.00000 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 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90267 -0.00000 0.00000 -0.00000 -0.00000 1.90267 A17 1.86640 -0.00000 0.00000 0.00000 0.00000 1.86640 A18 1.93475 -0.00000 0.00000 -0.00000 -0.00000 1.93475 A19 1.91788 -0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89779 0.00000 0.00000 0.00000 0.00000 1.89779 A21 1.91674 0.00000 0.00000 0.00000 0.00000 1.91674 A22 1.93029 0.00000 0.00000 -0.00000 -0.00000 1.93029 A23 1.87349 -0.00000 0.00000 0.00000 0.00000 1.87349 A24 1.91044 -0.00000 0.00000 -0.00000 -0.00000 1.91044 A25 1.90219 0.00000 0.00000 -0.00000 -0.00000 1.90219 A26 1.93023 0.00000 0.00000 0.00000 0.00000 1.93024 A27 1.93973 0.00000 0.00000 -0.00000 -0.00000 1.93973 A28 1.91418 -0.00000 0.00000 -0.00000 -0.00000 1.91418 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91405 0.00000 0.00000 0.00000 0.00000 1.91406 A31 1.90935 -0.00000 0.00000 0.00000 0.00000 1.90935 A32 1.89582 -0.00000 0.00000 0.00000 0.00000 1.89583 A33 1.92139 -0.00000 0.00000 0.00000 0.00000 1.92139 A34 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A35 1.92829 0.00000 0.00000 -0.00000 -0.00000 1.92829 A36 1.89764 -0.00000 0.00000 -0.00000 -0.00000 1.89764 A37 1.89452 -0.00000 0.00000 -0.00000 -0.00000 1.89452 A38 1.89240 -0.00000 0.00000 -0.00000 -0.00000 1.89240 A39 1.98203 -0.00000 0.00000 0.00000 0.00000 1.98203 A40 2.15581 0.00000 0.00000 0.00000 0.00000 2.15582 A41 2.14534 0.00000 0.00000 -0.00000 -0.00000 2.14534 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10815 0.00000 0.00000 0.00000 0.00000 2.10815 A44 2.24822 -0.00000 0.00000 -0.00000 -0.00000 2.24822 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08372 0.00000 0.00000 -0.00000 -0.00000 2.08372 A47 2.20894 0.00000 0.00000 -0.00000 -0.00000 2.20894 A48 2.11562 -0.00000 0.00000 -0.00000 -0.00000 2.11562 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07813 0.00000 0.00000 0.00000 0.00000 2.07813 A51 2.10696 0.00000 0.00000 -0.00000 -0.00000 2.10696 A52 2.09791 -0.00000 0.00000 -0.00000 -0.00000 2.09791 A53 2.07814 -0.00000 0.00000 0.00000 0.00000 2.07814 A54 2.08860 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A55 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A56 2.09302 -0.00000 0.00000 0.00000 0.00000 2.09302 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09348 0.00000 0.00000 -0.00000 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3.13079 -0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.280325D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995440 7.984302 6.706314 2 9 0 -2.014304 10.796733 2.824210 3 9 0 2.463739 9.476363 0.054279 4 8 0 1.049216 8.394196 4.507368 5 7 0 1.083032 11.160036 5.095511 6 7 0 2.108694 10.875575 5.924546 7 7 0 2.700853 12.490055 4.453931 8 7 0 -0.529431 7.361495 6.476602 9 7 0 3.814984 4.264224 11.912592 10 6 0 3.051097 11.699994 5.501663 11 6 0 1.454060 12.115002 4.224477 12 6 0 -0.144470 10.404107 5.144607 13 6 0 -0.084089 9.167660 4.204841 14 6 0 -1.387652 8.322016 4.372603 15 6 0 -1.376622 7.099752 3.447386 16 6 0 -1.519682 7.874236 5.800089 17 6 0 -2.201413 7.296724 8.061960 18 6 0 -0.888167 7.035721 7.764633 19 6 0 3.016085 4.736449 11.211059 20 6 0 0.111763 6.450623 8.664182 21 6 0 -0.089849 6.417318 10.052425 22 6 0 0.857276 5.852861 10.892012 23 6 0 2.034527 5.316016 10.349378 24 6 0 2.251843 5.351014 8.964595 25 6 0 1.295139 5.914779 8.134199 26 6 0 0.062858 9.644520 2.768860 27 6 0 1.203651 9.323512 2.033389 28 6 0 1.350572 9.800496 0.738770 29 6 0 0.394179 10.599687 0.128429 30 6 0 -0.749344 10.926287 0.851620 31 6 0 -0.894016 10.448220 2.145030 32 1 0 4.024360 11.736140 5.972254 33 1 0 0.792777 12.501749 3.462266 34 1 0 0.850016 7.941964 5.352325 35 1 0 -2.242498 8.956740 4.125400 36 1 0 -2.739544 7.104419 8.979631 37 1 0 -0.985663 6.851894 10.484658 38 1 0 0.697500 5.832437 11.965097 39 1 0 3.163802 4.934610 8.549069 40 1 0 1.454545 5.937019 7.061512 41 1 0 1.972610 8.706133 2.481042 42 1 0 0.543389 10.955661 -0.885226 43 1 0 -1.529823 11.547838 0.425535 44 1 0 -0.974929 11.057087 4.874121 45 1 0 -0.276428 10.078950 6.177754 46 1 0 -0.498365 6.482901 3.651090 47 1 0 -2.273724 6.494754 3.601386 48 1 0 -1.346466 7.412745 2.400483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893171 0.000000 3 F 8.733754 5.428514 0.000000 4 O 4.621971 4.241504 4.796036 0.000000 5 N 5.414232 3.858017 5.491369 2.827885 0.000000 6 N 5.918006 5.159206 6.045153 3.047643 1.349147 7 N 7.604129 5.268400 5.338117 4.416653 2.190415 8 N 2.553793 5.229309 7.394455 2.726991 4.351594 9 N 9.344847 12.619546 13.023511 8.918715 10.074143 10 C 7.198483 5.800252 5.912996 3.990546 2.080815 11 C 6.558982 3.965871 5.037104 3.753441 1.344738 12 C 4.052457 3.005774 5.794386 2.422954 1.442429 13 C 4.016673 2.878498 4.879948 1.405044 2.474880 14 C 2.853987 2.985705 5.900310 2.441658 3.831611 15 C 3.744812 3.802980 5.648879 2.946834 5.025150 16 C 1.735287 4.200178 7.172781 2.922451 4.250534 17 C 1.714940 6.302309 9.520369 4.940259 5.874741 18 C 2.541740 6.310402 8.754518 4.026001 5.293375 19 C 8.184113 11.505264 12.134480 7.885884 9.077394 20 C 3.979965 7.583805 9.424294 4.683524 5.988100 21 C 4.700463 8.667751 10.762969 5.996097 6.959887 22 C 6.075074 9.888239 11.539799 6.874512 7.862347 23 C 6.759602 10.151820 11.112235 6.676460 7.915872 24 C 6.290311 9.249875 9.821260 5.529389 7.076770 25 C 4.973012 7.936112 8.907055 4.400215 6.065587 26 C 5.254813 2.375976 3.627872 2.357673 2.958184 27 C 6.423556 3.626433 2.351183 2.647272 3.572670 28 C 7.602497 4.082148 1.346378 4.033711 4.571774 29 C 7.848460 3.620339 2.355936 4.946551 5.045832 30 C 6.926591 2.346916 3.614131 4.796957 4.628483 31 C 5.593942 1.355652 4.073115 3.684536 3.622257 32 H 7.993292 6.874455 6.524152 4.708075 3.122816 33 H 6.729172 3.345728 4.853808 4.246173 2.133525 34 H 4.077083 4.769214 5.746980 0.978850 3.236703 35 H 2.858964 2.265114 6.244414 3.361210 4.105458 36 H 2.451050 7.214455 10.600103 6.001613 6.793122 37 H 4.426898 8.677691 11.295088 6.499802 7.202950 38 H 6.776661 10.749602 12.580358 7.893291 8.701906 39 H 7.115661 9.692847 9.658109 5.724994 7.417047 40 H 4.911201 7.321507 7.914970 3.567305 5.593129 41 H 6.561667 4.514848 2.592999 2.248545 3.694379 42 H 8.887281 4.508544 2.599758 5.991413 6.008511 43 H 7.368514 2.559790 4.514131 5.766997 5.365266 44 H 4.108698 2.313054 6.128133 3.364916 2.072394 45 H 3.472744 3.844695 6.735620 2.717705 2.046492 46 H 4.221846 4.646606 5.538225 2.604087 5.144198 47 H 3.518552 4.379306 6.626878 3.933269 5.938441 48 H 4.646071 3.475187 4.927561 3.337888 5.216112 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428682 6.389684 0.000000 9 N 9.081744 11.159624 7.616889 0.000000 10 C 1.321598 1.358164 5.709051 9.847548 0.000000 11 C 2.203397 1.322046 5.621577 11.239029 2.086615 12 C 2.430501 3.595007 3.343635 9.958969 3.466766 13 C 3.268433 4.342379 2.936232 9.932566 4.233658 14 C 4.599307 5.839095 2.466973 10.019208 5.691047 15 C 5.704436 6.833323 3.156326 10.327279 6.707234 16 C 4.710481 6.397721 1.304290 8.879951 5.968040 17 C 5.996144 8.001298 2.305012 7.760184 7.316610 18 C 5.206878 7.320626 1.376170 6.856120 6.511089 19 C 8.152267 10.289633 6.471215 1.163350 9.004965 20 C 5.574364 7.804123 2.454857 5.389467 6.796846 21 C 6.461350 8.718331 3.724408 4.831537 7.647330 22 C 7.174219 9.428680 4.867728 3.509044 8.249708 23 C 7.105866 9.309518 5.075062 2.592283 8.080157 24 C 6.307390 8.456572 4.238824 3.509303 7.276006 25 C 5.491260 7.665159 2.858264 4.832204 6.594115 26 C 3.957182 4.230312 4.394356 11.253171 4.541229 27 C 4.285920 4.257656 5.157056 11.402373 4.592348 28 C 5.350029 4.781150 6.511977 12.711330 5.402317 29 C 6.050673 5.253970 7.185976 13.809652 6.094385 30 C 5.822845 5.227415 6.663072 13.695301 6.055153 31 C 4.845992 4.735313 5.331352 12.482858 5.328963 32 H 2.100625 2.150666 6.334737 9.547825 1.081667 33 H 3.230928 2.150416 6.103823 12.181894 3.146738 34 H 3.243113 4.991778 1.871848 8.084176 4.357735 35 H 5.084459 6.085143 3.317764 10.924886 6.118962 36 H 6.860071 8.892972 3.349006 7.722098 8.169890 37 H 6.823465 9.041511 4.066000 5.637486 8.039263 38 H 7.994559 10.234985 5.828118 3.490093 9.041219 39 H 6.580003 8.606348 4.881071 3.490951 7.420903 40 H 5.109789 7.162056 2.511456 5.648264 6.180129 41 H 4.072188 4.329052 4.902321 10.586738 4.387538 42 H 6.987817 5.959497 8.262293 14.807525 6.901810 43 H 6.627960 5.917294 7.425743 14.614050 6.839229 44 H 3.262678 3.967535 4.052631 10.891571 4.125049 45 H 2.527356 4.201094 2.745521 9.134498 3.762620 46 H 5.591149 6.853134 2.959124 9.580184 6.575817 47 H 6.617722 7.836892 3.472847 10.541526 7.685005 48 H 6.028958 6.810030 4.157513 11.270934 6.880144 11 12 13 14 15 11 C 0.000000 12 C 2.515770 0.000000 13 C 3.324622 1.554222 0.000000 14 C 4.741731 2.544915 1.562861 0.000000 15 C 5.811141 3.913761 2.553552 1.532996 0.000000 16 C 5.413851 2.953153 2.505731 1.501884 2.481028 17 C 7.162721 4.732631 4.781300 3.914689 4.691841 18 C 6.619504 4.331702 4.226562 3.661955 4.345263 19 C 10.280821 8.883316 8.850638 8.888963 9.227984 20 C 7.321060 5.299349 5.225549 4.916097 5.463663 21 C 8.295314 6.323303 6.462094 6.129645 6.763730 22 C 9.166601 7.399324 7.522786 7.323874 7.871944 23 C 9.169382 7.597785 7.555066 7.514598 7.902856 24 C 8.297994 6.772620 6.532888 6.569564 6.831064 25 C 7.331708 5.582491 5.284256 5.209776 5.523467 26 C 3.187090 2.502825 1.520208 2.534756 3.001391 27 C 3.557526 3.558763 2.529382 3.631772 3.688130 28 C 4.185426 4.691577 3.804258 4.784194 4.697681 29 C 4.494122 5.048805 4.347020 5.135730 5.138167 30 C 4.200499 4.366724 3.844402 4.425718 4.666246 31 C 3.551862 3.092123 2.557076 3.118734 3.625090 32 H 3.131246 4.454038 5.157537 6.595832 7.552593 33 H 1.080664 2.847596 3.526536 4.801369 5.821347 34 H 4.364763 2.663513 1.921355 2.472136 3.048939 35 H 4.863021 2.745064 2.170144 1.093044 2.158205 36 H 8.081074 5.685927 5.840122 4.953268 5.697659 37 H 8.534777 6.468537 6.753644 6.299212 7.052480 38 H 9.998010 8.253979 8.482698 8.257835 8.857735 39 H 8.554726 7.242266 6.880394 7.045078 7.164527 40 H 6.798253 5.117251 4.578756 4.582197 4.735965 41 H 3.863786 3.802594 2.722958 3.875165 3.838181 42 H 5.318125 6.093952 5.431341 6.189489 6.109501 43 H 4.863866 5.049452 4.694523 5.099557 5.379640 44 H 2.727859 1.090508 2.193505 2.811134 4.225806 45 H 3.309892 1.091115 2.181703 2.753218 4.188193 46 H 5.988430 4.210902 2.772400 2.166508 1.092399 47 H 6.772872 4.711506 3.507575 2.172276 1.092945 48 H 5.768978 4.233586 2.815853 2.172032 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726415 6.610153 5.692775 0.000000 20 C 3.590448 2.535614 1.466761 4.226117 0.000000 21 C 4.716927 3.032163 2.500745 3.716797 1.403202 22 C 5.971898 4.410160 3.771767 2.451250 2.424116 23 C 6.314501 5.205638 4.263851 1.428933 2.797184 24 C 5.532192 4.942876 3.760028 2.451194 2.424733 25 C 4.148586 3.760435 2.481918 3.717147 1.402993 26 C 3.850544 6.217394 5.715596 10.202031 6.705087 27 C 4.868775 7.214292 6.515892 10.419006 7.308428 28 C 6.129093 8.515549 7.875194 11.751057 8.693011 29 C 6.577133 8.977059 8.523960 12.809240 9.494923 30 C 5.864791 8.201904 7.933822 12.641619 9.044843 31 C 4.514012 6.830174 6.574582 11.406406 7.713087 32 H 6.758724 7.926887 7.031322 8.800987 7.105743 33 H 5.676861 7.564036 7.156353 11.193157 8.008734 34 H 2.412581 4.131546 3.108341 7.020822 3.706414 35 H 2.121051 4.272452 4.332268 9.781110 5.694181 36 H 3.491443 1.081058 2.215521 6.611642 2.942262 37 H 4.824474 2.746887 2.727972 4.584404 2.163214 38 H 6.862374 5.077629 4.648240 2.673125 3.409001 39 H 6.175218 5.882380 4.631248 2.673439 3.409764 40 H 3.766965 4.026875 2.681385 4.593311 2.152999 41 H 4.889194 7.110242 6.236237 9.646783 6.839685 42 H 7.644925 10.048577 9.603924 13.824360 10.567538 43 H 6.510091 8.765728 8.639056 13.542076 9.826073 44 H 3.359272 5.080050 4.953178 9.799767 6.063412 45 H 2.559116 3.872543 3.486209 8.044695 4.415628 46 H 2.756283 4.797755 4.168789 8.517898 5.050187 47 H 2.702932 4.532671 4.420978 9.432965 5.596820 48 H 3.435156 5.726842 5.396878 10.189242 6.502771 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403059 0.000000 24 C 2.793546 2.431379 1.402168 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967966 8.999632 8.949172 7.849394 6.649538 27 C 8.626938 9.520536 9.268552 8.057361 6.989114 28 C 10.013235 10.904838 10.627424 9.395445 8.354295 29 C 10.780176 11.772916 11.622208 10.444009 9.319467 30 C 10.267451 11.363554 11.376840 10.291315 9.073648 31 C 8.911888 10.034642 10.110747 9.076586 7.823978 32 H 7.865392 8.297434 8.021012 7.270884 6.783134 33 H 9.012742 9.970606 10.030404 9.139885 8.091199 34 H 5.029794 5.920518 5.767946 4.661184 3.470798 35 H 6.797955 8.064099 8.383657 7.524504 6.151331 36 H 2.940047 4.261539 5.278858 5.290425 4.290532 37 H 1.085433 2.135516 3.390984 3.878747 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144950 1.084695 41 H 8.174243 8.951511 8.567814 7.305563 6.341042 42 H 11.858742 12.839020 12.658808 11.460797 10.359810 43 H 11.003308 12.152290 12.248382 11.207907 9.956670 44 H 7.008970 8.164310 8.484996 7.726791 6.498050 45 H 5.334364 6.431901 6.740067 6.042517 4.861875 46 H 6.414693 7.393624 7.255634 6.089183 4.861861 47 H 6.811110 7.960429 8.092333 7.110057 5.798237 48 H 7.818067 8.910431 8.888887 7.764414 6.488257 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507277 5.412194 6.187504 6.972807 7.047340 33 H 3.029414 3.508803 3.876252 3.858910 3.416970 34 H 3.192587 3.612350 4.998959 5.878807 5.632094 35 H 2.761867 4.048083 5.009125 5.062324 4.101982 36 H 7.271812 8.289960 9.586953 10.019027 9.199572 37 H 8.272345 9.073364 10.446749 11.099612 10.461928 38 H 9.975246 10.539575 11.924866 12.764224 12.310566 39 H 8.075266 8.096835 9.378988 10.520033 10.510168 40 H 5.840311 6.067397 7.410421 8.422144 8.265149 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383488 2.165420 1.084906 44 H 2.739429 3.977594 4.907963 4.960370 4.030944 45 H 3.453173 4.465096 5.683943 6.108618 5.413809 46 H 3.330036 3.685497 4.786086 5.491239 5.257728 47 H 4.009207 4.748959 5.679614 6.002467 5.433546 48 H 2.665092 3.207628 3.966945 4.283535 3.885937 31 32 33 34 35 31 C 0.000000 32 H 6.363710 0.000000 33 H 2.966035 4.162851 0.000000 34 H 4.428285 4.985634 4.936318 0.000000 35 H 2.822194 7.099961 4.713780 3.478327 0.000000 36 H 7.829352 8.731985 8.488214 5.171438 5.219359 37 H 9.082475 8.325742 9.186821 5.558670 6.815436 38 H 10.966864 9.046319 10.806800 6.942775 8.936762 39 H 9.374300 7.324025 9.421194 4.961547 8.060673 40 H 7.073788 6.435856 7.515863 2.703069 5.604248 41 H 3.371248 5.057587 4.094082 3.176230 4.531429 42 H 3.392062 7.729899 4.620960 6.934223 6.071509 43 H 2.137773 7.851783 3.940324 6.552803 4.572822 44 H 2.797357 5.163323 2.684244 3.641854 2.564912 45 H 4.096417 4.613598 3.793023 2.552826 3.055641 46 H 4.260107 7.310224 6.158671 2.615569 3.063796 47 H 4.433334 8.529889 6.745870 3.862377 2.517327 48 H 3.079622 7.764989 5.621539 3.717254 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324860 0.000000 38 H 4.726967 2.462526 0.000000 39 H 6.304201 4.963924 4.307898 0.000000 40 H 4.757351 4.302271 4.962782 2.477742 0.000000 41 H 8.185447 8.731978 9.991563 7.243222 5.377462 42 H 11.087160 12.184136 13.834811 11.494588 9.442862 43 H 9.714935 11.114583 13.068599 11.478532 9.188250 44 H 5.965959 7.011553 8.965263 8.253427 6.074712 45 H 4.771299 5.428290 7.243946 6.627409 4.575248 46 H 5.813993 6.860850 8.424721 6.308635 3.967723 47 H 5.432698 7.011853 8.900478 7.515338 5.116985 48 H 6.732081 8.111634 9.907422 8.018028 5.634592 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465624 5.956984 4.509841 0.000000 45 H 4.539656 7.164245 6.067673 1.773165 0.000000 46 H 3.523846 6.455153 6.092758 4.758792 4.400552 47 H 4.916982 6.925713 6.014405 4.911375 4.844928 48 H 3.563089 5.188419 4.586178 4.420198 4.745672 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327058 0.0737501 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8660929437 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8116864702 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= 0.000021 0.000006 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 3483 3342. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2391 71. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000288 -0.000002988 -0.000001833 2 9 -0.000000475 -0.000001587 -0.000000936 3 9 0.000002182 0.000002605 0.000001259 4 8 0.000000701 0.000000727 0.000000394 5 7 -0.000002048 0.000000812 0.000000893 6 7 -0.000002264 0.000001437 0.000001318 7 7 -0.000002765 0.000002222 0.000001878 8 7 0.000000339 -0.000000837 -0.000000717 9 7 0.000000140 0.000001957 0.000001245 10 6 -0.000002736 0.000002260 0.000001955 11 6 -0.000002472 0.000000960 0.000001092 12 6 -0.000001365 -0.000000319 -0.000000013 13 6 -0.000000032 -0.000000152 -0.000000165 14 6 0.000000836 -0.000001208 -0.000000989 15 6 0.000002244 -0.000001162 -0.000001151 16 6 0.000000502 -0.000001758 -0.000001054 17 6 -0.000000320 -0.000002558 -0.000001581 18 6 0.000000052 -0.000001412 -0.000000825 19 6 0.000000025 0.000001466 0.000000814 20 6 0.000000013 -0.000000644 -0.000000538 21 6 -0.000000670 -0.000001107 -0.000000524 22 6 -0.000000672 -0.000000385 -0.000000140 23 6 0.000000141 0.000000661 0.000000427 24 6 0.000000783 0.000001103 0.000000623 25 6 0.000000764 0.000000452 0.000000151 26 6 0.000000545 0.000000140 -0.000000006 27 6 0.000001152 0.000001241 0.000000640 28 6 0.000001358 0.000001621 0.000000774 29 6 0.000001180 0.000000846 0.000000314 30 6 0.000000425 -0.000000224 -0.000000163 31 6 0.000000137 -0.000000538 -0.000000391 32 1 -0.000002990 0.000003057 0.000002493 33 1 -0.000002276 0.000000730 0.000000855 34 1 0.000000561 0.000000459 0.000000182 35 1 0.000000363 -0.000001979 -0.000001318 36 1 -0.000000741 -0.000003126 -0.000001878 37 1 -0.000001302 -0.000001910 -0.000000947 38 1 -0.000001241 -0.000000689 -0.000000224 39 1 0.000001374 0.000001948 0.000000979 40 1 0.000001351 0.000000699 0.000000224 41 1 0.000001453 0.000001847 0.000000907 42 1 0.000001361 0.000001143 0.000000481 43 1 0.000000150 -0.000000814 -0.000000549 44 1 -0.000001840 -0.000001026 -0.000000288 45 1 -0.000001691 -0.000000646 -0.000000119 46 1 0.000002723 -0.000000429 -0.000000753 47 1 0.000002735 -0.000001930 -0.000001716 48 1 0.000002597 -0.000000967 -0.000001077 ------------------------------------------------------------------- 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 0.000000112 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= 1.46D-11 DEPred=-1.28D-11 R=-1.14D+00 Trust test=-1.14D+00 RLast= 7.12D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00230 0.00289 0.00320 0.00447 0.00737 Eigenvalues --- 0.00870 0.00968 0.01520 0.01620 0.01658 Eigenvalues --- 0.01812 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02181 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02291 0.02322 0.02436 Eigenvalues --- 0.02493 0.02634 0.03005 0.03398 0.04684 Eigenvalues --- 0.04808 0.04903 0.05261 0.05527 0.05571 Eigenvalues --- 0.05638 0.06061 0.06205 0.06743 0.07320 Eigenvalues --- 0.07369 0.08467 0.08510 0.09369 0.12771 Eigenvalues --- 0.15312 0.15703 0.15849 0.15943 0.15990 Eigenvalues --- 0.15999 0.16002 0.16005 0.16009 0.16022 Eigenvalues --- 0.16051 0.16098 0.16231 0.17180 0.18602 Eigenvalues --- 0.19308 0.20708 0.21410 0.22012 0.22153 Eigenvalues --- 0.22589 0.22974 0.23436 0.23784 0.23998 Eigenvalues --- 0.24423 0.24743 0.24962 0.25002 0.25099 Eigenvalues --- 0.25269 0.25521 0.25831 0.26070 0.27821 Eigenvalues --- 0.28021 0.29297 0.29825 0.30290 0.30665 Eigenvalues --- 0.31962 0.33756 0.34387 0.34464 0.34588 Eigenvalues --- 0.34608 0.34843 0.34905 0.34993 0.35304 Eigenvalues --- 0.35367 0.35391 0.35427 0.35431 0.35464 Eigenvalues --- 0.35660 0.35922 0.36092 0.36798 0.37246 Eigenvalues --- 0.41072 0.41468 0.42279 0.42326 0.42956 Eigenvalues --- 0.43132 0.43835 0.45378 0.46336 0.46623 Eigenvalues --- 0.46814 0.47021 0.47253 0.47439 0.47813 Eigenvalues --- 0.48309 0.48673 0.49569 0.51874 0.52349 Eigenvalues --- 0.53593 0.54269 0.55035 0.56187 0.59491 Eigenvalues --- 0.64182 0.67680 1.25940 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-1.86289981D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.29710373D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001969 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 0.00000 0.00000 0.00000 0.00000 3.27922 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56181 -0.00000 0.00000 0.00000 0.00000 2.56181 R4 2.54429 0.00000 0.00000 -0.00000 -0.00000 2.54429 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.84976 -0.00000 0.00000 -0.00000 -0.00000 1.84976 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54119 -0.00000 0.00000 0.00000 0.00000 2.54119 R9 2.72580 -0.00000 0.00000 -0.00000 -0.00000 2.72580 R10 2.49746 -0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49830 0.00000 0.00000 0.00000 0.00000 2.49830 R13 2.46475 -0.00000 0.00000 -0.00000 -0.00000 2.46475 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 -0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06555 -0.00000 0.00000 0.00000 0.00000 2.06555 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70029 -0.00000 0.00000 -0.00000 -0.00000 2.70029 R33 2.65167 0.00000 0.00000 0.00000 0.00000 2.65167 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65140 -0.00000 0.00000 0.00000 0.00000 2.65140 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64971 -0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 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 1.56443 -0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85047 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 0.000119 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-7.993936D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995442 7.984299 6.706314 2 9 0 -2.014303 10.796742 2.824212 3 9 0 2.463726 9.476348 0.054269 4 8 0 1.049214 8.394198 4.507366 5 7 0 1.083040 11.160034 5.095513 6 7 0 2.108692 10.875574 5.924558 7 7 0 2.700874 12.490035 4.453931 8 7 0 -0.529430 7.361501 6.476604 9 7 0 3.814988 4.264236 11.912595 10 6 0 3.051105 11.699983 5.501674 11 6 0 1.454081 12.114987 4.224471 12 6 0 -0.144467 10.404111 5.144606 13 6 0 -0.084091 9.167664 4.204840 14 6 0 -1.387654 8.322022 4.372604 15 6 0 -1.376629 7.099757 3.447387 16 6 0 -1.519682 7.874240 5.800090 17 6 0 -2.201416 7.296719 8.061959 18 6 0 -0.888168 7.035722 7.764634 19 6 0 3.016088 4.736458 11.211061 20 6 0 0.111763 6.450625 8.664182 21 6 0 -0.089864 6.417288 10.052423 22 6 0 0.857262 5.852835 10.892010 23 6 0 2.034529 5.316023 10.349380 24 6 0 2.251861 5.351051 8.964600 25 6 0 1.295156 5.914813 8.134204 26 6 0 0.062855 9.644521 2.768858 27 6 0 1.203643 9.323506 2.033383 28 6 0 1.350562 9.800488 0.738764 29 6 0 0.394171 10.599682 0.128424 30 6 0 -0.749349 10.926288 0.851619 31 6 0 -0.894018 10.448224 2.145029 32 1 0 4.024364 11.736126 5.972273 33 1 0 0.792806 12.501731 3.462252 34 1 0 0.850015 7.941968 5.352324 35 1 0 -2.242499 8.956747 4.125404 36 1 0 -2.739548 7.104411 8.979628 37 1 0 -0.985692 6.851838 10.484654 38 1 0 0.697473 5.832386 11.965093 39 1 0 3.163833 4.934673 8.549076 40 1 0 1.454574 5.937075 7.061519 41 1 0 1.972601 8.706125 2.481036 42 1 0 0.543379 10.955653 -0.885232 43 1 0 -1.529826 11.547841 0.425534 44 1 0 -0.974924 11.057095 4.874121 45 1 0 -0.276427 10.078953 6.177752 46 1 0 -0.498372 6.482906 3.651087 47 1 0 -2.273731 6.494761 3.601390 48 1 0 -1.346476 7.412752 2.400484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893177 0.000000 3 F 8.733752 5.428514 0.000000 4 O 4.621973 4.241504 4.796036 0.000000 5 N 5.414239 3.858020 5.491378 2.827880 0.000000 6 N 5.918006 5.159210 6.045177 3.047647 1.349147 7 N 7.604136 5.268407 5.338124 4.416641 2.190415 8 N 2.553793 5.229311 7.394454 2.726991 4.351589 9 N 9.344848 12.619547 13.023514 8.918717 10.074134 10 C 7.198485 5.800259 5.913018 3.990542 2.080815 11 C 6.558992 3.965877 5.037100 3.753427 1.344738 12 C 4.052465 3.005773 5.794389 2.422953 1.442429 13 C 4.016676 2.878498 4.879949 1.405044 2.474879 14 C 2.853986 2.985707 5.900307 2.441658 3.831610 15 C 3.744806 3.802981 5.648872 2.946836 5.025150 16 C 1.735287 4.200180 7.172779 2.922451 4.250533 17 C 1.714940 6.302314 9.520369 4.940262 5.874747 18 C 2.541740 6.310405 8.754517 4.026003 5.293375 19 C 8.184114 11.505264 12.134483 7.885885 9.077386 20 C 3.979965 7.583807 9.424295 4.683526 5.988097 21 C 4.700463 8.667762 10.762980 5.996110 6.959906 22 C 6.075074 9.888249 11.539810 6.874522 7.862361 23 C 6.759604 10.151821 11.112237 6.676461 7.915865 24 C 6.290313 9.249868 9.821251 5.529380 7.076741 25 C 4.973014 7.936104 8.907044 4.400204 6.065556 26 C 5.254815 2.375976 3.627872 2.357673 2.958188 27 C 6.423556 3.626432 2.351183 2.647272 3.572676 28 C 7.602496 4.082148 1.346378 4.033711 4.571782 29 C 7.848461 3.620339 2.355936 4.946551 5.045840 30 C 6.926593 2.346916 3.614131 4.796957 4.628490 31 C 5.593945 1.355652 4.073115 3.684536 3.622262 32 H 7.993291 6.874462 6.524183 4.708073 3.122816 33 H 6.729187 3.345735 4.853788 4.246156 2.133525 34 H 4.077084 4.769214 5.746980 0.978850 3.236696 35 H 2.858963 2.265117 6.244412 3.361210 4.105458 36 H 2.451049 7.214460 10.600103 6.001616 6.793129 37 H 4.426897 8.677711 11.295108 6.499823 7.202989 38 H 6.776659 10.749617 12.580375 7.893307 8.701932 39 H 7.115663 9.692833 9.658090 5.724976 7.417002 40 H 4.911206 7.321492 7.914948 3.567278 5.593078 41 H 6.561666 4.514848 2.592999 2.248545 3.694384 42 H 8.887281 4.508544 2.599758 5.991413 6.008520 43 H 7.368517 2.559790 4.514131 5.766997 5.365273 44 H 4.108710 2.313054 6.128135 3.364916 2.072395 45 H 3.472751 3.844693 6.735623 2.717704 2.046491 46 H 4.221842 4.646606 5.538215 2.604088 5.144196 47 H 3.518542 4.379308 6.626871 3.933270 5.938440 48 H 4.646065 3.475187 4.927555 3.337891 5.216114 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428674 6.389674 0.000000 9 N 9.081730 11.159600 7.616890 0.000000 10 C 1.321598 1.358164 5.709041 9.847525 0.000000 11 C 2.203397 1.322046 5.621570 11.239014 2.086615 12 C 2.430500 3.595007 3.343635 9.958967 3.466765 13 C 3.268437 4.342375 2.936232 9.932567 4.233659 14 C 4.599307 5.839093 2.466974 10.019210 5.691045 15 C 5.704439 6.833319 3.156328 10.327285 6.707234 16 C 4.710477 6.397718 1.304289 8.879952 5.968036 17 C 5.996142 8.001302 2.305012 7.760184 7.316608 18 C 5.206872 7.320622 1.376171 6.856121 6.511082 19 C 8.152253 10.289612 6.471216 1.163350 9.004943 20 C 5.574355 7.804113 2.454857 5.389467 6.796833 21 C 6.461364 8.718347 3.724411 4.831537 7.647343 22 C 7.174229 9.428690 4.867731 3.509043 8.249716 23 C 7.105853 9.309499 5.075063 2.592283 8.080137 24 C 6.307353 8.456526 4.238822 3.509303 7.275959 25 C 5.491222 7.665115 2.858261 4.832204 6.594070 26 C 3.957193 4.230315 4.394356 11.253173 4.541238 27 C 4.285938 4.257658 5.157055 11.402375 4.592363 28 C 5.350049 4.781158 6.511977 12.711333 5.402337 29 C 6.050691 5.253982 7.185976 13.809654 6.094406 30 C 5.822859 5.227428 6.663072 13.695302 6.055169 31 C 4.846002 4.735321 5.331352 12.482859 5.328974 32 H 2.100625 2.150666 6.334725 9.547796 1.081667 33 H 3.230928 2.150416 6.103818 12.181881 3.146738 34 H 3.243110 4.991763 1.871848 8.084178 4.357726 35 H 5.084458 6.085145 3.317763 10.924887 6.118962 36 H 6.860070 8.892978 3.349007 7.722101 8.169890 37 H 6.823499 9.041551 4.066005 5.637484 8.039299 38 H 7.994582 10.235011 5.828121 3.490093 9.041242 39 H 6.579948 8.606278 4.881068 3.490952 7.420834 40 H 5.109728 7.161987 2.511452 5.648263 6.180059 41 H 4.072207 4.329049 4.902320 10.586741 4.387552 42 H 6.987837 5.959512 8.262293 14.807528 6.901833 43 H 6.627972 5.917308 7.425744 14.614051 6.839245 44 H 3.262676 3.967538 4.052633 10.891570 4.125049 45 H 2.527351 4.201094 2.745519 9.134497 3.762616 46 H 5.591152 6.853126 2.959128 9.580192 6.575815 47 H 6.617723 7.836888 3.472848 10.541530 7.685004 48 H 6.028965 6.810029 4.157516 11.270941 6.880149 11 12 13 14 15 11 C 0.000000 12 C 2.515771 0.000000 13 C 3.324616 1.554222 0.000000 14 C 4.741728 2.544916 1.562860 0.000000 15 C 5.811136 3.913761 2.553552 1.532997 0.000000 16 C 5.413850 2.953155 2.505731 1.501884 2.481028 17 C 7.162728 4.732639 4.781303 3.914689 4.691838 18 C 6.619503 4.331707 4.226564 3.661955 4.345264 19 C 10.280807 8.883315 8.850639 8.888965 9.227989 20 C 7.321055 5.299351 5.225551 4.916097 5.463665 21 C 8.295334 6.323322 6.462106 6.129650 6.763729 22 C 9.166615 7.399340 7.522797 7.323877 7.871944 23 C 9.169370 7.597785 7.555068 7.514600 7.902861 24 C 8.297958 6.772604 6.532879 6.569563 6.831073 25 C 7.331673 5.582473 5.284246 5.209774 5.523475 26 C 3.187086 2.502826 1.520208 2.534756 3.001390 27 C 3.557520 3.558766 2.529382 3.631769 3.688125 28 C 4.185424 4.691580 3.804259 4.784192 4.697676 29 C 4.494125 5.048808 4.347020 5.135728 5.138163 30 C 4.200505 4.366725 3.844402 4.425718 4.666244 31 C 3.551865 3.092124 2.557076 3.118734 3.625089 32 H 3.131246 4.454038 5.157540 6.595831 7.552595 33 H 1.080664 2.847597 3.526527 4.801366 5.821339 34 H 4.364749 2.663511 1.921354 2.472135 3.048942 35 H 4.863023 2.745063 2.170143 1.093044 2.158205 36 H 8.081084 5.685935 5.840125 4.953267 5.697654 37 H 8.534818 6.468572 6.753665 6.299219 7.052477 38 H 9.998038 8.254004 8.482714 8.257840 8.857734 39 H 8.554669 7.242239 6.880378 7.045075 7.164539 40 H 6.798194 5.117216 4.578734 4.582193 4.735979 41 H 3.863776 3.802597 2.722958 3.875162 3.838176 42 H 5.318130 6.093954 5.431341 6.189487 6.109497 43 H 4.863874 5.049453 4.694523 5.099557 5.379638 44 H 2.727864 1.090508 2.193506 2.811137 4.225808 45 H 3.309894 1.091115 2.181702 2.753215 4.188192 46 H 5.988421 4.210902 2.772399 2.166508 1.092399 47 H 6.772868 4.711506 3.507575 2.172276 1.092945 48 H 5.768975 4.233587 2.815854 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726416 6.610153 5.692775 0.000000 20 C 3.590448 2.535615 1.466761 4.226117 0.000000 21 C 4.716929 3.032160 2.500745 3.716796 1.403202 22 C 5.971900 4.410159 3.771767 2.451249 2.424116 23 C 6.314502 5.205639 4.263852 1.428932 2.797185 24 C 5.532192 4.942879 3.760028 2.451194 2.424734 25 C 4.148585 3.760438 2.481919 3.717147 1.402993 26 C 3.850544 6.217396 5.715598 10.202032 6.705089 27 C 4.868773 7.214292 6.515893 10.419008 7.308430 28 C 6.129091 8.515550 7.875195 11.751059 8.693012 29 C 6.577132 8.977060 8.523961 12.809242 9.494925 30 C 5.864792 8.201907 7.933824 12.641620 9.044845 31 C 4.514013 6.830177 6.574584 11.406407 7.713089 32 H 6.758717 7.926882 7.031311 8.800959 7.105726 33 H 5.676862 7.564048 7.156356 11.193145 8.008732 34 H 2.412581 4.131548 3.108343 7.020823 3.706416 35 H 2.121051 4.272452 4.332268 9.781110 5.694181 36 H 3.491442 1.081058 2.215522 6.611645 2.942264 37 H 4.824478 2.746881 2.727973 4.584402 2.163215 38 H 6.862376 5.077626 4.648240 2.673125 3.409001 39 H 6.175216 5.882383 4.631249 2.673440 3.409764 40 H 3.766963 4.026881 2.681387 4.593311 2.152999 41 H 4.889192 7.110242 6.236238 9.646785 6.839686 42 H 7.644924 10.048578 9.603925 13.824362 10.567539 43 H 6.510092 8.765731 8.639058 13.542077 9.826074 44 H 3.359277 5.080061 4.953184 9.799767 6.063416 45 H 2.559116 3.872550 3.486213 8.044694 4.415630 46 H 2.756284 4.797753 4.168790 8.517905 5.050191 47 H 2.702930 4.532663 4.420975 9.432969 5.596820 48 H 3.435155 5.726838 5.396879 10.189248 6.502773 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967978 8.999643 8.949174 7.849386 6.649528 27 C 8.626950 9.520547 9.268554 8.057352 6.989104 28 C 10.013247 10.904849 10.627426 9.395436 8.354285 29 C 10.780188 11.772927 11.622210 10.444001 9.319457 30 C 10.267463 11.363564 11.376841 10.291307 9.073639 31 C 8.911901 10.034653 10.110749 9.076578 7.823970 32 H 7.865401 8.297438 8.020987 7.270830 6.783083 33 H 9.012764 9.970622 10.030395 9.139853 8.091167 34 H 5.029806 5.920528 5.767948 4.661176 3.470787 35 H 6.797958 8.064102 8.383658 7.524502 6.151328 36 H 2.940043 4.261536 5.278861 5.290431 4.290539 37 H 1.085433 2.135515 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144949 1.084694 41 H 8.174255 8.951522 8.567816 7.305554 6.341031 42 H 11.858754 12.839031 12.658810 11.460789 10.359800 43 H 11.003319 12.152300 12.248383 11.207899 9.956662 44 H 7.008990 8.164326 8.484997 7.726777 6.498035 45 H 5.334385 6.431917 6.740067 6.042501 4.861855 46 H 6.414693 7.393625 7.255641 6.089195 4.861873 47 H 6.811101 7.960422 8.092336 7.110069 5.798249 48 H 7.818068 8.910433 8.888893 7.764423 6.488265 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507289 5.412213 6.187530 6.972832 7.047359 33 H 3.029401 3.508784 3.876235 3.858900 3.416968 34 H 3.192586 3.612350 4.998959 5.878807 5.632094 35 H 2.761867 4.048081 5.009124 5.062323 4.101983 36 H 7.271815 8.289961 9.586953 10.019028 9.199574 37 H 8.272366 9.073385 10.446770 11.099633 10.461949 38 H 9.975262 10.539591 11.924883 12.764241 12.310583 39 H 8.075250 8.096817 9.378970 10.520016 10.510152 40 H 5.840290 6.067375 7.410399 8.422124 8.265131 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383488 2.165420 1.084906 44 H 2.739431 3.977596 4.907965 4.960372 4.030945 45 H 3.453173 4.465098 5.683945 6.108620 5.413809 46 H 3.330033 3.685490 4.786078 5.491233 5.257724 47 H 4.009206 4.748955 5.679609 6.002463 5.433545 48 H 2.665091 3.207625 3.966941 4.283531 3.885934 31 32 33 34 35 31 C 0.000000 32 H 6.363723 0.000000 33 H 2.966032 4.162851 0.000000 34 H 4.428285 4.985626 4.936303 0.000000 35 H 2.822195 7.099961 4.713784 3.478326 0.000000 36 H 7.829355 8.731980 8.488229 5.171440 5.219358 37 H 9.082496 8.325774 9.186865 5.558688 6.815443 38 H 10.966880 9.046339 10.806830 6.942789 8.936766 39 H 9.374284 7.323946 9.421142 4.961532 8.060669 40 H 7.073770 6.435781 7.515809 2.703042 5.604243 41 H 3.371248 5.057606 4.094060 3.176230 4.531427 42 H 3.392062 7.729928 4.620951 6.934222 6.071509 43 H 2.137773 7.851802 3.940327 6.552803 4.572823 44 H 2.797358 5.163322 2.684253 3.641853 2.564914 45 H 4.096417 4.613593 3.793027 2.552824 3.055637 46 H 4.260105 7.310224 6.158657 2.615572 3.063796 47 H 4.433335 8.529888 6.745865 3.862378 2.517328 48 H 3.079621 7.764997 5.621529 3.717258 2.482363 36 37 38 39 40 36 H 0.000000 37 H 2.324846 0.000000 38 H 4.726962 2.462525 0.000000 39 H 6.304209 4.963924 4.307898 0.000000 40 H 4.757360 4.302272 4.962781 2.477741 0.000000 41 H 8.185447 8.731998 9.991580 7.243204 5.377437 42 H 11.087161 12.184157 13.834828 11.494571 9.442842 43 H 9.714937 11.114604 13.068615 11.478517 9.188234 44 H 5.965970 7.011589 8.965287 8.253402 6.074683 45 H 4.771308 5.428327 7.243972 6.627381 4.575212 46 H 5.813990 6.860847 8.424720 6.308650 3.967742 47 H 5.432688 7.011838 8.900468 7.515356 5.117008 48 H 6.732076 8.111633 9.907423 8.018039 5.634603 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465626 5.956986 4.509842 0.000000 45 H 4.539658 7.164247 6.067673 1.773165 0.000000 46 H 3.523838 6.455146 6.092755 4.758794 4.400552 47 H 4.916977 6.925709 6.014405 4.911378 4.844925 48 H 3.563086 5.188414 4.586176 4.420200 4.745671 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327057 0.0737501 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8659863340 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8115798766 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= -0.000019 -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 763. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 1096 307. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 763. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3619 723. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000131 -0.000003054 -0.000001870 2 9 -0.000000467 -0.000001615 -0.000000933 3 9 0.000002149 0.000002627 0.000001273 4 8 0.000000667 0.000000754 0.000000241 5 7 -0.000002227 0.000000822 0.000000653 6 7 -0.000001989 0.000001350 0.000001456 7 7 -0.000002942 0.000002020 0.000001897 8 7 0.000000432 -0.000000872 -0.000000698 9 7 0.000000110 0.000001982 0.000001213 10 6 -0.000002702 0.000002383 0.000001915 11 6 -0.000002244 0.000001269 0.000001188 12 6 -0.000001521 -0.000000548 -0.000000039 13 6 0.000000193 -0.000000120 -0.000000134 14 6 0.000000748 -0.000001345 -0.000000902 15 6 0.000002310 -0.000001071 -0.000001069 16 6 0.000000260 -0.000001602 -0.000001186 17 6 -0.000000437 -0.000002494 -0.000001634 18 6 -0.000000027 -0.000001427 -0.000000727 19 6 0.000000085 0.000001419 0.000000847 20 6 0.000000045 -0.000000682 -0.000000374 21 6 -0.000000700 -0.000001027 -0.000000589 22 6 -0.000000514 -0.000000439 -0.000000175 23 6 0.000000006 0.000000726 0.000000491 24 6 0.000000780 0.000001081 0.000000606 25 6 0.000000800 0.000000362 0.000000126 26 6 0.000000461 0.000000185 0.000000082 27 6 0.000001301 0.000001244 0.000000503 28 6 0.000001347 0.000001605 0.000000833 29 6 0.000001157 0.000000860 0.000000326 30 6 0.000000536 -0.000000239 -0.000000269 31 6 0.000000016 -0.000000480 -0.000000338 32 1 -0.000003023 0.000003054 0.000002471 33 1 -0.000002298 0.000000685 0.000000886 34 1 0.000000571 0.000000379 0.000000302 35 1 0.000000333 -0.000001964 -0.000001339 36 1 -0.000000641 -0.000003155 -0.000001874 37 1 -0.000001297 -0.000001854 -0.000000973 38 1 -0.000001228 -0.000000660 -0.000000226 39 1 0.000001355 0.000001916 0.000000985 40 1 0.000001312 0.000000703 0.000000178 41 1 0.000001448 0.000001842 0.000000922 42 1 0.000001353 0.000001138 0.000000510 43 1 0.000000144 -0.000000822 -0.000000541 44 1 -0.000001853 -0.000000987 -0.000000392 45 1 -0.000001711 -0.000000599 -0.000000033 46 1 0.000002712 -0.000000438 -0.000000764 47 1 0.000002720 -0.000001950 -0.000001730 48 1 0.000002601 -0.000000961 -0.000001093 ------------------------------------------------------------------- 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 0.000000278 RMS 0.000000045 Search for a local minimum. Step number 92 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 92 DE= -3.27D-11 DEPred=-7.99D-12 R= 4.10D+00 Trust test= 4.10D+00 RLast= 6.41D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00233 0.00304 0.00343 0.00502 0.00659 Eigenvalues --- 0.00876 0.00973 0.01522 0.01629 0.01659 Eigenvalues --- 0.01812 0.01905 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02181 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02242 0.02290 0.02324 0.02434 Eigenvalues --- 0.02494 0.02664 0.03004 0.03397 0.04687 Eigenvalues --- 0.04811 0.04918 0.05259 0.05522 0.05566 Eigenvalues --- 0.05638 0.06057 0.06238 0.06724 0.07248 Eigenvalues --- 0.07368 0.08470 0.08494 0.09368 0.12751 Eigenvalues --- 0.15233 0.15671 0.15839 0.15925 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16009 0.16021 Eigenvalues --- 0.16047 0.16101 0.16204 0.17093 0.18586 Eigenvalues --- 0.19259 0.20774 0.21376 0.22011 0.22187 Eigenvalues --- 0.22645 0.22976 0.23421 0.23781 0.23989 Eigenvalues --- 0.24421 0.24744 0.24964 0.24997 0.25102 Eigenvalues --- 0.25285 0.25529 0.25832 0.26067 0.27742 Eigenvalues --- 0.28004 0.29303 0.29822 0.30297 0.30639 Eigenvalues --- 0.31948 0.33764 0.34384 0.34467 0.34584 Eigenvalues --- 0.34609 0.34840 0.34902 0.34988 0.35304 Eigenvalues --- 0.35367 0.35390 0.35429 0.35434 0.35462 Eigenvalues --- 0.35660 0.35922 0.36090 0.36795 0.37234 Eigenvalues --- 0.40956 0.41474 0.42245 0.42305 0.42939 Eigenvalues --- 0.43057 0.43814 0.45378 0.46372 0.46602 Eigenvalues --- 0.46817 0.47004 0.47246 0.47393 0.47812 Eigenvalues --- 0.48265 0.48653 0.49578 0.51773 0.52264 Eigenvalues --- 0.53520 0.54261 0.55189 0.56223 0.59431 Eigenvalues --- 0.64010 0.67618 1.25904 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-3.44223756D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32514250D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002090 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 -0.00000 0.00000 -0.00000 -0.00000 3.27922 R2 3.24077 -0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R4 2.54429 0.00000 0.00000 0.00000 0.00000 2.54429 R5 2.65515 0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.84976 0.00000 0.00000 0.00000 0.00000 1.84976 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54119 0.00000 0.00000 0.00000 0.00000 2.54119 R9 2.72580 0.00000 0.00000 0.00000 0.00000 2.72580 R10 2.49746 0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49830 -0.00000 0.00000 -0.00000 -0.00000 2.49830 R13 2.46475 0.00000 0.00000 0.00000 0.00000 2.46475 R14 2.60059 0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06555 0.00000 0.00000 -0.00000 -0.00000 2.06555 R26 2.06433 0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70029 -0.00000 0.00000 0.00000 0.00000 2.70029 R33 2.65167 -0.00000 0.00000 -0.00000 -0.00000 2.65167 R34 2.65127 0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65140 -0.00000 0.00000 -0.00000 -0.00000 2.65140 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64971 -0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 -0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 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 1.56443 0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85047 0.00000 0.00000 0.00000 0.00000 1.85047 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11243 0.00000 0.00000 0.00000 0.00000 2.11243 A5 2.25108 -0.00000 0.00000 -0.00000 -0.00000 2.25108 A6 1.78642 -0.00000 0.00000 -0.00000 -0.00000 1.78642 A7 1.78448 0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96125 0.00000 0.00000 -0.00000 -0.00000 1.96125 A9 2.01067 0.00000 0.00000 0.00000 0.00000 2.01067 A10 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15103 -0.00000 0.00000 -0.00000 -0.00000 2.15103 A12 1.92756 0.00000 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 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90267 -0.00000 0.00000 -0.00000 -0.00000 1.90267 A17 1.86640 -0.00000 0.00000 0.00000 0.00000 1.86640 A18 1.93475 -0.00000 0.00000 -0.00000 -0.00000 1.93475 A19 1.91788 -0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89779 0.00000 0.00000 0.00000 0.00000 1.89779 A21 1.91674 0.00000 0.00000 0.00000 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0.00000 3.13999 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 -3.11527 0.00000 0.00000 0.00000 0.00000 -3.11527 D88 0.01632 0.00000 0.00000 0.00000 0.00000 0.01632 D89 3.13834 0.00000 0.00000 -0.00000 -0.00000 3.13834 D90 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D91 0.00670 0.00000 0.00000 0.00000 0.00000 0.00670 D92 -3.13115 0.00000 0.00000 0.00000 0.00000 -3.13115 D93 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D94 0.00377 0.00000 0.00000 0.00000 0.00000 0.00378 D95 -0.00385 0.00000 0.00000 -0.00000 -0.00000 -0.00385 D96 -3.14156 0.00000 0.00000 -0.00000 -0.00000 -3.14156 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13275 0.00000 0.00000 -0.00000 -0.00000 -3.13275 D99 3.13760 -0.00000 0.00000 -0.00000 -0.00000 3.13760 D100 0.00494 0.00000 0.00000 -0.00000 -0.00000 0.00494 D101 -3.10352 0.00000 0.00000 0.00000 0.00000 -3.10352 D102 0.03241 0.00000 0.00000 0.00000 0.00000 0.03241 D103 0.00100 0.00000 0.00000 -0.00000 -0.00000 0.00100 D104 3.13693 -0.00000 0.00000 -0.00000 -0.00000 3.13693 D105 -0.02773 -0.00000 0.00000 -0.00000 -0.00000 -0.02773 D106 3.10241 -0.00000 0.00000 -0.00000 -0.00000 3.10241 D107 -3.13141 -0.00000 0.00000 0.00000 0.00000 -3.13141 D108 -0.00128 -0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.13922 -0.00000 0.00000 -0.00000 -0.00000 3.13922 D110 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D111 0.00334 0.00000 0.00000 -0.00000 -0.00000 0.00334 D112 -3.13584 0.00000 0.00000 -0.00000 -0.00000 -3.13584 D113 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D114 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D115 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 D116 3.14016 -0.00000 0.00000 0.00000 0.00000 3.14016 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D120 0.00010 0.00000 0.00000 -0.00000 -0.00000 0.00010 D121 3.13079 -0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.089228D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995439 7.984305 6.706315 2 9 0 -2.014304 10.796732 2.824210 3 9 0 2.463741 9.476363 0.054280 4 8 0 1.049216 8.394196 4.507368 5 7 0 1.083031 11.160038 5.095510 6 7 0 2.108694 10.875578 5.924544 7 7 0 2.700850 12.490058 4.453928 8 7 0 -0.529431 7.361494 6.476602 9 7 0 3.814982 4.264220 11.912591 10 6 0 3.051096 11.699999 5.501661 11 6 0 1.454058 12.115004 4.224475 12 6 0 -0.144471 10.404107 5.144607 13 6 0 -0.084089 9.167660 4.204842 14 6 0 -1.387651 8.322016 4.372603 15 6 0 -1.376621 7.099751 3.447387 16 6 0 -1.519681 7.874237 5.800089 17 6 0 -2.201413 7.296726 8.061961 18 6 0 -0.888167 7.035722 7.764634 19 6 0 3.016083 4.736445 11.211058 20 6 0 0.111763 6.450623 8.664182 21 6 0 -0.089849 6.417317 10.052426 22 6 0 0.857276 5.852860 10.892012 23 6 0 2.034526 5.316014 10.349378 24 6 0 2.251841 5.351011 8.964595 25 6 0 1.295138 5.914777 8.134199 26 6 0 0.062859 9.644520 2.768860 27 6 0 1.203651 9.323511 2.033389 28 6 0 1.350573 9.800496 0.738771 29 6 0 0.394180 10.599687 0.128429 30 6 0 -0.749344 10.926286 0.851620 31 6 0 -0.894016 10.448219 2.145030 32 1 0 4.024359 11.736145 5.972251 33 1 0 0.792773 12.501750 3.462265 34 1 0 0.850016 7.941964 5.352326 35 1 0 -2.242497 8.956739 4.125400 36 1 0 -2.739543 7.104422 8.979632 37 1 0 -0.985662 6.851895 10.484659 38 1 0 0.697501 5.832436 11.965098 39 1 0 3.163800 4.934606 8.549068 40 1 0 1.454544 5.937016 7.061512 41 1 0 1.972611 8.706133 2.481043 42 1 0 0.543390 10.955660 -0.885226 43 1 0 -1.529823 11.547837 0.425534 44 1 0 -0.974930 11.057086 4.874122 45 1 0 -0.276427 10.078951 6.177754 46 1 0 -0.498364 6.482900 3.651091 47 1 0 -2.273722 6.494754 3.601386 48 1 0 -1.346464 7.412744 2.400484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893170 0.000000 3 F 8.733753 5.428514 0.000000 4 O 4.621970 4.241504 4.796036 0.000000 5 N 5.414230 3.858016 5.491368 2.827885 0.000000 6 N 5.918006 5.159205 6.045152 3.047644 1.349147 7 N 7.604128 5.268397 5.338116 4.416654 2.190415 8 N 2.553793 5.229310 7.394455 2.726991 4.351595 9 N 9.344847 12.619547 13.023511 8.918715 10.074148 10 C 7.198482 5.800251 5.912994 3.990547 2.080815 11 C 6.558980 3.965869 5.037104 3.753443 1.344738 12 C 4.052455 3.005774 5.794386 2.422954 1.442429 13 C 4.016672 2.878498 4.879949 1.405044 2.474880 14 C 2.853987 2.985705 5.900310 2.441658 3.831611 15 C 3.744813 3.802980 5.648879 2.946834 5.025150 16 C 1.735287 4.200177 7.172781 2.922451 4.250534 17 C 1.714940 6.302309 9.520369 4.940259 5.874741 18 C 2.541740 6.310402 8.754518 4.026001 5.293376 19 C 8.184113 11.505264 12.134480 7.885884 9.077398 20 C 3.979965 7.583805 9.424294 4.683524 5.988103 21 C 4.700464 8.667751 10.762969 5.996097 6.959889 22 C 6.075074 9.888240 11.539799 6.874512 7.862349 23 C 6.759602 10.151820 11.112235 6.676460 7.915876 24 C 6.290311 9.249876 9.821260 5.529390 7.076774 25 C 4.973012 7.936113 8.907055 4.400216 6.065590 26 C 5.254812 2.375976 3.627872 2.357673 2.958183 27 C 6.423556 3.626433 2.351183 2.647272 3.572669 28 C 7.602496 4.082148 1.346378 4.033711 4.571773 29 C 7.848460 3.620339 2.355936 4.946551 5.045831 30 C 6.926590 2.346916 3.614131 4.796957 4.628482 31 C 5.593941 1.355652 4.073115 3.684536 3.622256 32 H 7.993292 6.874454 6.524150 4.708076 3.122816 33 H 6.729169 3.345726 4.853809 4.246175 2.133525 34 H 4.077083 4.769214 5.746980 0.978850 3.236704 35 H 2.858964 2.265114 6.244414 3.361210 4.105458 36 H 2.451050 7.214454 10.600103 6.001613 6.793122 37 H 4.426899 8.677691 11.295088 6.499802 7.202951 38 H 6.776661 10.749603 12.580357 7.893291 8.701908 39 H 7.115660 9.692847 9.658109 5.724995 7.417052 40 H 4.911201 7.321508 7.914971 3.567306 5.593133 41 H 6.561667 4.514848 2.592999 2.248545 3.694379 42 H 8.887281 4.508544 2.599758 5.991413 6.008510 43 H 7.368514 2.559790 4.514131 5.766997 5.365265 44 H 4.108695 2.313055 6.128133 3.364916 2.072394 45 H 3.472743 3.844696 6.735619 2.717704 2.046492 46 H 4.221847 4.646606 5.538225 2.604086 5.144198 47 H 3.518554 4.379306 6.626878 3.933269 5.938441 48 H 4.646072 3.475187 4.927561 3.337888 5.216112 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428685 6.389686 0.000000 9 N 9.081750 11.159630 7.616889 0.000000 10 C 1.321598 1.358164 5.709054 9.847556 0.000000 11 C 2.203397 1.322046 5.621579 11.239034 2.086615 12 C 2.430501 3.595007 3.343636 9.958970 3.466766 13 C 3.268433 4.342379 2.936232 9.932566 4.233658 14 C 4.599307 5.839095 2.466973 10.019207 5.691047 15 C 5.704436 6.833323 3.156325 10.327277 6.707234 16 C 4.710482 6.397722 1.304290 8.879951 5.968042 17 C 5.996144 8.001298 2.305012 7.760184 7.316611 18 C 5.206880 7.320628 1.376171 6.856120 6.511092 19 C 8.152272 10.289640 6.471215 1.163350 9.004972 20 C 5.574368 7.804126 2.454857 5.389467 6.796850 21 C 6.461353 8.718334 3.724408 4.831537 7.647334 22 C 7.174224 9.428684 4.867728 3.509043 8.249713 23 C 7.105871 9.309523 5.075062 2.592283 8.080163 24 C 6.307396 8.456578 4.238823 3.509302 7.276013 25 C 5.491265 7.665164 2.858263 4.832204 6.594121 26 C 3.957181 4.230312 4.394356 11.253172 4.541228 27 C 4.285919 4.257656 5.157056 11.402373 4.592347 28 C 5.350027 4.781149 6.511978 12.711330 5.402315 29 C 6.050671 5.253968 7.185976 13.809652 6.094383 30 C 5.822843 5.227413 6.663072 13.695301 6.055151 31 C 4.845991 4.735312 5.331352 12.482858 5.328961 32 H 2.100625 2.150666 6.334741 9.547835 1.081667 33 H 3.230928 2.150416 6.103825 12.181898 3.146738 34 H 3.243115 4.991780 1.871848 8.084176 4.357738 35 H 5.084459 6.085142 3.317764 10.924886 6.118962 36 H 6.860071 8.892972 3.349006 7.722098 8.169890 37 H 6.823467 9.041513 4.066000 5.637485 8.039266 38 H 7.994563 10.234989 5.828118 3.490093 9.041223 39 H 6.580009 8.606355 4.881071 3.490951 7.420911 40 H 5.109794 7.162062 2.511456 5.648263 6.180136 41 H 4.072187 4.329052 4.902322 10.586738 4.387538 42 H 6.987815 5.959495 8.262293 14.807525 6.901808 43 H 6.627959 5.917291 7.425744 14.614051 6.839227 44 H 3.262678 3.967535 4.052631 10.891572 4.125049 45 H 2.527356 4.201094 2.745522 9.134499 3.762620 46 H 5.591150 6.853135 2.959123 9.580181 6.575818 47 H 6.617723 7.836892 3.472846 10.541524 7.685005 48 H 6.028958 6.810029 4.157513 11.270932 6.880144 11 12 13 14 15 11 C 0.000000 12 C 2.515770 0.000000 13 C 3.324622 1.554222 0.000000 14 C 4.741731 2.544915 1.562861 0.000000 15 C 5.811141 3.913760 2.553552 1.532996 0.000000 16 C 5.413851 2.953152 2.505730 1.501884 2.481028 17 C 7.162720 4.732630 4.781299 3.914689 4.691842 18 C 6.619505 4.331703 4.226562 3.661955 4.345263 19 C 10.280826 8.883317 8.850638 8.888963 9.227982 20 C 7.321063 5.299349 5.225549 4.916096 5.463662 21 C 8.295317 6.323303 6.462094 6.129645 6.763729 22 C 9.166605 7.399325 7.522787 7.323874 7.871943 23 C 9.169386 7.597787 7.555067 7.514598 7.902855 24 C 8.297999 6.772622 6.532889 6.569564 6.831063 25 C 7.331712 5.582493 5.284257 5.209776 5.523465 26 C 3.187089 2.502825 1.520208 2.534756 3.001391 27 C 3.557526 3.558763 2.529382 3.631772 3.688130 28 C 4.185426 4.691577 3.804258 4.784194 4.697681 29 C 4.494121 5.048805 4.347020 5.135730 5.138167 30 C 4.200497 4.366724 3.844402 4.425718 4.666246 31 C 3.551860 3.092123 2.557076 3.118734 3.625090 32 H 3.131246 4.454039 5.157538 6.595833 7.552594 33 H 1.080664 2.847596 3.526536 4.801369 5.821347 34 H 4.364765 2.663513 1.921355 2.472135 3.048939 35 H 4.863020 2.745064 2.170144 1.093044 2.158205 36 H 8.081072 5.685925 5.840121 4.953268 5.697659 37 H 8.534778 6.468537 6.753644 6.299212 7.052480 38 H 9.998013 8.253980 8.482699 8.257835 8.857735 39 H 8.554731 7.242269 6.880395 7.045077 7.164525 40 H 6.798257 5.117253 4.578757 4.582197 4.735963 41 H 3.863787 3.802594 2.722958 3.875165 3.838181 42 H 5.318124 6.093952 5.431341 6.189489 6.109502 43 H 4.863864 5.049452 4.694523 5.099557 5.379640 44 H 2.727858 1.090508 2.193505 2.811133 4.225805 45 H 3.309892 1.091115 2.181703 2.753218 4.188193 46 H 5.988431 4.210902 2.772400 2.166508 1.092399 47 H 6.772872 4.711506 3.507575 2.172276 1.092945 48 H 5.768978 4.233586 2.815853 2.172032 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726415 6.610152 5.692775 0.000000 20 C 3.590448 2.535614 1.466761 4.226117 0.000000 21 C 4.716927 3.032163 2.500745 3.716796 1.403202 22 C 5.971898 4.410160 3.771767 2.451249 2.424116 23 C 6.314501 5.205638 4.263851 1.428932 2.797184 24 C 5.532192 4.942876 3.760028 2.451194 2.424733 25 C 4.148585 3.760435 2.481918 3.717146 1.402993 26 C 3.850544 6.217393 5.715596 10.202031 6.705087 27 C 4.868775 7.214291 6.515893 10.419006 7.308429 28 C 6.129093 8.515549 7.875194 11.751057 8.693011 29 C 6.577132 8.977059 8.523960 12.809241 9.494923 30 C 5.864791 8.201904 7.933822 12.641619 9.044844 31 C 4.514012 6.830174 6.574582 11.406406 7.713087 32 H 6.758725 7.926888 7.031325 8.800995 7.105748 33 H 5.676860 7.564034 7.156353 11.193161 8.008736 34 H 2.412581 4.131546 3.108341 7.020822 3.706414 35 H 2.121051 4.272452 4.332268 9.781109 5.694181 36 H 3.491443 1.081058 2.215521 6.611642 2.942262 37 H 4.824474 2.746887 2.727972 4.584403 2.163214 38 H 6.862374 5.077629 4.648240 2.673125 3.409001 39 H 6.175218 5.882380 4.631248 2.673439 3.409764 40 H 3.766965 4.026875 2.681385 4.593311 2.152999 41 H 4.889194 7.110242 6.236237 9.646783 6.839685 42 H 7.644925 10.048577 9.603924 13.824360 10.567538 43 H 6.510091 8.765728 8.639056 13.542076 9.826073 44 H 3.359271 5.080048 4.953177 9.799768 6.063412 45 H 2.559116 3.872542 3.486209 8.044696 4.415629 46 H 2.756283 4.797756 4.168788 8.517896 5.050186 47 H 2.702932 4.532672 4.420978 9.432963 5.596819 48 H 3.435156 5.726842 5.396878 10.189240 6.502770 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411227 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967966 8.999633 8.949172 7.849395 6.649538 27 C 8.626938 9.520536 9.268552 8.057362 6.989115 28 C 10.013235 10.904838 10.627424 9.395445 8.354295 29 C 10.780177 11.772916 11.622208 10.444009 9.319467 30 C 10.267451 11.363554 11.376840 10.291315 9.073648 31 C 8.911889 10.034643 10.110747 9.076586 7.823979 32 H 7.865396 8.297440 8.021020 7.270893 6.783141 33 H 9.012744 9.970609 10.030407 9.139889 8.091202 34 H 5.029794 5.920518 5.767946 4.661184 3.470798 35 H 6.797955 8.064100 8.383657 7.524504 6.151331 36 H 2.940048 4.261539 5.278858 5.290425 4.290532 37 H 1.085433 2.135516 3.390983 3.878747 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144950 1.084695 41 H 8.174243 8.951511 8.567814 7.305564 6.341042 42 H 11.858742 12.839020 12.658808 11.460797 10.359810 43 H 11.003308 12.152290 12.248382 11.207907 9.956670 44 H 7.008970 8.164310 8.484997 7.726793 6.498051 45 H 5.334365 6.431901 6.740068 6.042519 4.861876 46 H 6.414692 7.393622 7.255632 6.089181 4.861859 47 H 6.811109 7.960427 8.092331 7.110055 5.798235 48 H 7.818067 8.910430 8.888886 7.764413 6.488256 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507276 5.412192 6.187502 6.972804 7.047338 33 H 3.029413 3.508804 3.876253 3.858910 3.416969 34 H 3.192587 3.612350 4.998959 5.878807 5.632094 35 H 2.761867 4.048082 5.009125 5.062323 4.101982 36 H 7.271812 8.289960 9.586953 10.019027 9.199572 37 H 8.272345 9.073364 10.446749 11.099613 10.461928 38 H 9.975246 10.539575 11.924865 12.764224 12.310567 39 H 8.075267 8.096836 9.378988 10.520033 10.510168 40 H 5.840311 6.067398 7.410421 8.422144 8.265149 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383488 2.165420 1.084906 44 H 2.739430 3.977595 4.907964 4.960371 4.030945 45 H 3.453173 4.465096 5.683943 6.108618 5.413809 46 H 3.330036 3.685497 4.786086 5.491239 5.257728 47 H 4.009207 4.748959 5.679614 6.002467 5.433546 48 H 2.665092 3.207628 3.966946 4.283535 3.885937 31 32 33 34 35 31 C 0.000000 32 H 6.363708 0.000000 33 H 2.966033 4.162851 0.000000 34 H 4.428285 4.985637 4.936320 0.000000 35 H 2.822194 7.099961 4.713779 3.478327 0.000000 36 H 7.829351 8.731986 8.488212 5.171437 5.219359 37 H 9.082475 8.325745 9.186822 5.558669 6.815437 38 H 10.966864 9.046324 10.806803 6.942775 8.936762 39 H 9.374300 7.324034 9.421199 4.961548 8.060673 40 H 7.073788 6.435863 7.515866 2.703070 5.604248 41 H 3.371248 5.057586 4.094083 3.176230 4.531429 42 H 3.392062 7.729896 4.620959 6.934223 6.071509 43 H 2.137773 7.851781 3.940322 6.552803 4.572821 44 H 2.797357 5.163323 2.684244 3.641854 2.564911 45 H 4.096418 4.613598 3.793023 2.552826 3.055642 46 H 4.260107 7.310225 6.158672 2.615568 3.063796 47 H 4.433335 8.529889 6.745869 3.862376 2.517327 48 H 3.079622 7.764989 5.621538 3.717253 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324860 0.000000 38 H 4.726968 2.462526 0.000000 39 H 6.304201 4.963924 4.307898 0.000000 40 H 4.757351 4.302271 4.962781 2.477742 0.000000 41 H 8.185447 8.731978 9.991563 7.243223 5.377462 42 H 11.087160 12.184136 13.834811 11.494588 9.442862 43 H 9.714934 11.114583 13.068600 11.478533 9.188251 44 H 5.965956 7.011553 8.965263 8.253429 6.074713 45 H 4.771298 5.428290 7.243947 6.627411 4.575249 46 H 5.813994 6.860850 8.424720 6.308632 3.967721 47 H 5.432699 7.011853 8.900477 7.515335 5.116982 48 H 6.732082 8.111634 9.907422 8.018026 5.634590 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465625 5.956985 4.509841 0.000000 45 H 4.539655 7.164245 6.067673 1.773165 0.000000 46 H 3.523846 6.455153 6.092758 4.758791 4.400552 47 H 4.916982 6.925713 6.014405 4.911374 4.844928 48 H 3.563089 5.188419 4.586179 4.420198 4.745672 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327058 0.0737500 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8660626352 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8116561604 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.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 3.22D-15 for 2773. 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 3.33D-15 for 203. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3619 723. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000300 -0.000002987 -0.000001839 2 9 -0.000000468 -0.000001589 -0.000000943 3 9 0.000002184 0.000002605 0.000001254 4 8 0.000000684 0.000000739 0.000000392 5 7 -0.000002062 0.000000778 0.000000907 6 7 -0.000002279 0.000001469 0.000001277 7 7 -0.000002717 0.000002239 0.000001876 8 7 0.000000338 -0.000000834 -0.000000711 9 7 0.000000129 0.000001967 0.000001233 10 6 -0.000002738 0.000002242 0.000001973 11 6 -0.000002490 0.000000940 0.000001125 12 6 -0.000001354 -0.000000324 -0.000000010 13 6 -0.000000015 -0.000000128 -0.000000169 14 6 0.000000822 -0.000001218 -0.000000985 15 6 0.000002252 -0.000001156 -0.000001144 16 6 0.000000514 -0.000001767 -0.000001028 17 6 -0.000000339 -0.000002555 -0.000001589 18 6 0.000000069 -0.000001405 -0.000000867 19 6 0.000000071 0.000001435 0.000000856 20 6 0.000000017 -0.000000647 -0.000000520 21 6 -0.000000699 -0.000001091 -0.000000531 22 6 -0.000000683 -0.000000379 -0.000000132 23 6 0.000000147 0.000000659 0.000000439 24 6 0.000000780 0.000001108 0.000000588 25 6 0.000000770 0.000000447 0.000000124 26 6 0.000000535 0.000000142 -0.000000009 27 6 0.000001145 0.000001244 0.000000644 28 6 0.000001369 0.000001612 0.000000786 29 6 0.000001168 0.000000853 0.000000309 30 6 0.000000426 -0.000000225 -0.000000160 31 6 0.000000144 -0.000000543 -0.000000377 32 1 -0.000002983 0.000003062 0.000002491 33 1 -0.000002290 0.000000735 0.000000838 34 1 0.000000565 0.000000452 0.000000186 35 1 0.000000362 -0.000001981 -0.000001319 36 1 -0.000000734 -0.000003129 -0.000001870 37 1 -0.000001300 -0.000001909 -0.000000953 38 1 -0.000001245 -0.000000689 -0.000000213 39 1 0.000001379 0.000001948 0.000000976 40 1 0.000001345 0.000000705 0.000000232 41 1 0.000001452 0.000001847 0.000000906 42 1 0.000001362 0.000001144 0.000000478 43 1 0.000000150 -0.000000813 -0.000000550 44 1 -0.000001840 -0.000001029 -0.000000291 45 1 -0.000001688 -0.000000639 -0.000000130 46 1 0.000002718 -0.000000430 -0.000000755 47 1 0.000002732 -0.000001934 -0.000001719 48 1 0.000002596 -0.000000969 -0.000001076 ------------------------------------------------------------------- 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 0.000000124 RMS 0.000000029 Search for a local minimum. Step number 93 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 93 DE= 2.27D-11 DEPred=-1.09D-11 R=-2.09D+00 Trust test=-2.09D+00 RLast= 6.55D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00230 0.00289 0.00320 0.00446 0.00735 Eigenvalues --- 0.00870 0.00968 0.01527 0.01622 0.01658 Eigenvalues --- 0.01812 0.01905 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02181 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02291 0.02324 0.02436 Eigenvalues --- 0.02494 0.02637 0.03006 0.03397 0.04684 Eigenvalues --- 0.04806 0.04903 0.05260 0.05529 0.05573 Eigenvalues --- 0.05638 0.06060 0.06209 0.06744 0.07321 Eigenvalues --- 0.07363 0.08465 0.08510 0.09369 0.12767 Eigenvalues --- 0.15325 0.15695 0.15846 0.15937 0.15990 Eigenvalues --- 0.15999 0.16002 0.16006 0.16009 0.16023 Eigenvalues --- 0.16050 0.16095 0.16242 0.17183 0.18617 Eigenvalues --- 0.19310 0.20717 0.21402 0.22011 0.22151 Eigenvalues --- 0.22590 0.22977 0.23439 0.23784 0.23996 Eigenvalues --- 0.24430 0.24745 0.24963 0.25002 0.25105 Eigenvalues --- 0.25283 0.25522 0.25830 0.26076 0.27854 Eigenvalues --- 0.27973 0.29303 0.29829 0.30290 0.30659 Eigenvalues --- 0.31974 0.33755 0.34387 0.34466 0.34590 Eigenvalues --- 0.34608 0.34841 0.34905 0.34993 0.35305 Eigenvalues --- 0.35367 0.35391 0.35429 0.35432 0.35464 Eigenvalues --- 0.35660 0.35921 0.36094 0.36798 0.37247 Eigenvalues --- 0.40959 0.41471 0.42294 0.42362 0.42975 Eigenvalues --- 0.43030 0.43829 0.45379 0.46381 0.46611 Eigenvalues --- 0.46816 0.47025 0.47249 0.47432 0.47815 Eigenvalues --- 0.48287 0.48783 0.49587 0.51879 0.52362 Eigenvalues --- 0.53612 0.54312 0.55091 0.56231 0.59483 Eigenvalues --- 0.64187 0.67678 1.25903 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-1.95078013D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.30281227D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002050 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 0.00000 0.00000 0.00000 0.00000 3.27922 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56181 -0.00000 0.00000 0.00000 0.00000 2.56181 R4 2.54429 0.00000 0.00000 -0.00000 -0.00000 2.54429 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.84976 -0.00000 0.00000 -0.00000 -0.00000 1.84976 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54119 -0.00000 0.00000 0.00000 0.00000 2.54119 R9 2.72580 -0.00000 0.00000 -0.00000 -0.00000 2.72580 R10 2.49746 -0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49830 0.00000 0.00000 0.00000 0.00000 2.49830 R13 2.46475 -0.00000 0.00000 -0.00000 -0.00000 2.46475 R14 2.60059 -0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 -0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06555 -0.00000 0.00000 0.00000 0.00000 2.06555 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70029 -0.00000 0.00000 -0.00000 -0.00000 2.70029 R33 2.65167 0.00000 0.00000 0.00000 0.00000 2.65167 R34 2.65127 -0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65140 0.00000 0.00000 0.00000 0.00000 2.65140 R38 2.05055 0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64971 -0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 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 1.56443 -0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85047 0.00000 0.00000 -0.00000 -0.00000 1.85047 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11243 -0.00000 0.00000 -0.00000 -0.00000 2.11243 A5 2.25108 0.00000 0.00000 0.00000 0.00000 2.25108 A6 1.78642 0.00000 0.00000 0.00000 0.00000 1.78642 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96125 0.00000 0.00000 0.00000 0.00000 1.96125 A9 2.01067 -0.00000 0.00000 0.00000 0.00000 2.01067 A10 2.12146 0.00000 0.00000 -0.00000 -0.00000 2.12146 A11 2.15103 -0.00000 0.00000 0.00000 0.00000 2.15103 A12 1.92756 -0.00000 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 1.94258 -0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90267 0.00000 0.00000 0.00000 0.00000 1.90267 A17 1.86640 -0.00000 0.00000 -0.00000 -0.00000 1.86640 A18 1.93475 0.00000 0.00000 0.00000 0.00000 1.93475 A19 1.91788 0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89779 -0.00000 0.00000 -0.00000 -0.00000 1.89779 A21 1.91674 -0.00000 0.00000 -0.00000 -0.00000 1.91674 A22 1.93029 -0.00000 0.00000 0.00000 0.00000 1.93029 A23 1.87349 0.00000 0.00000 -0.00000 -0.00000 1.87349 A24 1.91044 0.00000 0.00000 0.00000 0.00000 1.91044 A25 1.90219 0.00000 0.00000 0.00000 0.00000 1.90219 A26 1.93024 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A27 1.93973 -0.00000 0.00000 0.00000 0.00000 1.93973 A28 1.91418 0.00000 0.00000 0.00000 0.00000 1.91418 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91406 -0.00000 0.00000 -0.00000 -0.00000 1.91405 A31 1.90935 0.00000 0.00000 -0.00000 -0.00000 1.90935 A32 1.89583 0.00000 0.00000 -0.00000 -0.00000 1.89582 A33 1.92139 -0.00000 0.00000 -0.00000 -0.00000 1.92139 A34 1.92879 0.00000 0.00000 -0.00000 -0.00000 1.92879 A35 1.92829 0.00000 0.00000 0.00000 0.00000 1.92829 A36 1.89764 0.00000 0.00000 0.00000 0.00000 1.89764 A37 1.89452 0.00000 0.00000 0.00000 0.00000 1.89452 A38 1.89240 -0.00000 0.00000 0.00000 0.00000 1.89240 A39 1.98203 0.00000 0.00000 0.00000 0.00000 1.98203 A40 2.15582 -0.00000 0.00000 -0.00000 -0.00000 2.15581 A41 2.14534 -0.00000 0.00000 0.00000 0.00000 2.14534 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10815 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A44 2.24822 0.00000 0.00000 0.00000 0.00000 2.24822 A45 1.99045 -0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08372 -0.00000 0.00000 0.00000 0.00000 2.08372 A47 2.20894 0.00000 0.00000 0.00000 0.00000 2.20894 A48 2.11562 0.00000 0.00000 0.00000 0.00000 2.11562 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07813 -0.00000 0.00000 -0.00000 -0.00000 2.07813 A51 2.10696 0.00000 0.00000 0.00000 0.00000 2.10696 A52 2.09791 0.00000 0.00000 0.00000 0.00000 2.09791 A53 2.07814 -0.00000 0.00000 -0.00000 -0.00000 2.07814 A54 2.08860 0.00000 0.00000 0.00000 0.00000 2.08860 A55 2.10152 -0.00000 0.00000 -0.00000 -0.00000 2.10152 A56 2.09302 0.00000 0.00000 -0.00000 -0.00000 2.09302 A57 2.09247 0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09348 0.00000 0.00000 0.00000 0.00000 2.09348 A59 2.09722 -0.00000 0.00000 -0.00000 -0.00000 2.09722 A60 2.08824 0.00000 0.00000 0.00000 0.00000 2.08824 A61 2.09302 0.00000 0.00000 0.00000 0.00000 2.09302 A62 2.10192 -0.00000 0.00000 -0.00000 -0.00000 2.10192 A63 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A64 2.08253 0.00000 0.00000 0.00000 0.00000 2.08254 A65 2.09345 -0.00000 0.00000 -0.00000 -0.00000 2.09345 A66 2.10013 -0.00000 0.00000 0.00000 0.00000 2.10013 A67 2.13671 0.00000 0.00000 -0.00000 -0.00000 2.13671 A68 2.04572 0.00000 0.00000 0.00000 0.00000 2.04572 A69 2.09382 -0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08747 0.00000 0.00000 0.00000 0.00000 2.08747 A71 2.10189 -0.00000 0.00000 -0.00000 -0.00000 2.10189 A72 2.07048 -0.00000 0.00000 -0.00000 -0.00000 2.07048 A73 2.07697 -0.00000 0.00000 0.00000 0.00000 2.07697 A74 2.13573 0.00000 0.00000 -0.00000 -0.00000 2.13573 A75 2.06327 -0.00000 0.00000 0.00000 0.00000 2.06327 A76 2.10042 0.00000 0.00000 -0.00000 -0.00000 2.10042 A77 2.11950 0.00000 0.00000 -0.00000 -0.00000 2.11950 A78 2.08233 0.00000 0.00000 -0.00000 -0.00000 2.08233 A79 2.11929 0.00000 0.00000 -0.00000 -0.00000 2.11929 A80 2.08156 -0.00000 0.00000 0.00000 0.00000 2.08156 A81 2.08326 0.00000 0.00000 -0.00000 -0.00000 2.08326 A82 2.05437 -0.00000 0.00000 0.00000 0.00000 2.05437 A83 2.14550 0.00000 0.00000 0.00000 0.00000 2.14550 A84 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14206 0.00000 0.00000 0.00000 0.00000 3.14206 D1 0.00074 -0.00000 0.00000 -0.00000 -0.00000 0.00074 D2 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D3 0.00746 0.00000 0.00000 0.00000 0.00000 0.00746 D4 -3.10984 0.00000 0.00000 -0.00000 -0.00000 -3.10984 D5 1.28385 0.00000 0.00000 -0.00000 -0.00000 1.28385 D6 -0.82652 -0.00000 0.00000 -0.00000 -0.00000 -0.82652 D7 -2.93370 0.00000 0.00000 -0.00000 -0.00000 -2.93370 D8 0.00848 0.00000 0.00000 0.00000 0.00000 0.00848 D9 3.06138 -0.00000 0.00000 -0.00000 -0.00000 3.06138 D10 -0.01004 -0.00000 0.00000 -0.00000 -0.00000 -0.01004 D11 3.13976 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0.00000 0.00000 0.00000 0.00010 D121 3.13079 -0.00000 0.00000 0.00000 0.00000 3.13079 D122 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-8.365549D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995442 7.984300 6.706314 2 9 0 -2.014303 10.796742 2.824212 3 9 0 2.463727 9.476349 0.054270 4 8 0 1.049214 8.394198 4.507366 5 7 0 1.083039 11.160034 5.095513 6 7 0 2.108692 10.875574 5.924558 7 7 0 2.700873 12.490035 4.453931 8 7 0 -0.529431 7.361500 6.476604 9 7 0 3.814988 4.264235 11.912594 10 6 0 3.051104 11.699983 5.501674 11 6 0 1.454080 12.114987 4.224471 12 6 0 -0.144468 10.404111 5.144606 13 6 0 -0.084091 9.167664 4.204840 14 6 0 -1.387654 8.322021 4.372604 15 6 0 -1.376629 7.099757 3.447387 16 6 0 -1.519682 7.874240 5.800090 17 6 0 -2.201415 7.296720 8.061959 18 6 0 -0.888168 7.035722 7.764634 19 6 0 3.016088 4.736458 11.211060 20 6 0 0.111763 6.450625 8.664182 21 6 0 -0.089864 6.417289 10.052423 22 6 0 0.857262 5.852835 10.892010 23 6 0 2.034530 5.316023 10.349379 24 6 0 2.251860 5.351050 8.964600 25 6 0 1.295155 5.914812 8.134204 26 6 0 0.062855 9.644521 2.768858 27 6 0 1.203644 9.323506 2.033383 28 6 0 1.350563 9.800488 0.738764 29 6 0 0.394171 10.599682 0.128424 30 6 0 -0.749349 10.926288 0.851618 31 6 0 -0.894018 10.448223 2.145029 32 1 0 4.024363 11.736127 5.972273 33 1 0 0.792805 12.501731 3.462251 34 1 0 0.850015 7.941968 5.352324 35 1 0 -2.242499 8.956747 4.125404 36 1 0 -2.739548 7.104413 8.979628 37 1 0 -0.985691 6.851839 10.484654 38 1 0 0.697474 5.832387 11.965093 39 1 0 3.163832 4.934672 8.549076 40 1 0 1.454573 5.937074 7.061519 41 1 0 1.972601 8.706125 2.481036 42 1 0 0.543379 10.955653 -0.885232 43 1 0 -1.529826 11.547841 0.425534 44 1 0 -0.974924 11.057095 4.874121 45 1 0 -0.276427 10.078953 6.177752 46 1 0 -0.498372 6.482906 3.651087 47 1 0 -2.273731 6.494761 3.601390 48 1 0 -1.346476 7.412751 2.400484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893177 0.000000 3 F 8.733752 5.428514 0.000000 4 O 4.621972 4.241504 4.796036 0.000000 5 N 5.414238 3.858020 5.491378 2.827880 0.000000 6 N 5.918005 5.159210 6.045177 3.047647 1.349147 7 N 7.604136 5.268407 5.338124 4.416640 2.190415 8 N 2.553793 5.229311 7.394454 2.726991 4.351589 9 N 9.344848 12.619547 13.023513 8.918717 10.074134 10 C 7.198484 5.800258 5.913018 3.990542 2.080815 11 C 6.558991 3.965877 5.037100 3.753427 1.344738 12 C 4.052465 3.005773 5.794389 2.422953 1.442429 13 C 4.016676 2.878498 4.879949 1.405044 2.474879 14 C 2.853986 2.985707 5.900307 2.441658 3.831610 15 C 3.744807 3.802982 5.648872 2.946837 5.025150 16 C 1.735287 4.200180 7.172779 2.922451 4.250533 17 C 1.714940 6.302314 9.520369 4.940261 5.874746 18 C 2.541740 6.310405 8.754517 4.026003 5.293375 19 C 8.184113 11.505264 12.134482 7.885885 9.077386 20 C 3.979966 7.583807 9.424295 4.683526 5.988097 21 C 4.700463 8.667762 10.762980 5.996109 6.959906 22 C 6.075074 9.888249 11.539809 6.874522 7.862361 23 C 6.759604 10.151821 11.112237 6.676461 7.915865 24 C 6.290313 9.249868 9.821251 5.529380 7.076741 25 C 4.973014 7.936105 8.907044 4.400204 6.065557 26 C 5.254815 2.375976 3.627872 2.357673 2.958188 27 C 6.423556 3.626432 2.351183 2.647272 3.572676 28 C 7.602496 4.082148 1.346378 4.033711 4.571782 29 C 7.848461 3.620339 2.355936 4.946551 5.045840 30 C 6.926593 2.346916 3.614131 4.796957 4.628490 31 C 5.593945 1.355652 4.073115 3.684536 3.622262 32 H 7.993290 6.874462 6.524182 4.708073 3.122816 33 H 6.729186 3.345735 4.853788 4.246155 2.133525 34 H 4.077084 4.769214 5.746980 0.978850 3.236696 35 H 2.858963 2.265117 6.244412 3.361210 4.105458 36 H 2.451049 7.214459 10.600103 6.001616 6.793128 37 H 4.426897 8.677711 11.295108 6.499822 7.202988 38 H 6.776659 10.749617 12.580374 7.893307 8.701932 39 H 7.115663 9.692833 9.658090 5.724976 7.417003 40 H 4.911206 7.321492 7.914948 3.567278 5.593079 41 H 6.561666 4.514848 2.592999 2.248545 3.694385 42 H 8.887281 4.508544 2.599758 5.991413 6.008520 43 H 7.368517 2.559790 4.514131 5.766997 5.365273 44 H 4.108709 2.313054 6.128136 3.364916 2.072395 45 H 3.472750 3.844693 6.735623 2.717704 2.046491 46 H 4.221842 4.646606 5.538215 2.604088 5.144196 47 H 3.518543 4.379309 6.626872 3.933270 5.938440 48 H 4.646066 3.475188 4.927555 3.337892 5.216114 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428674 6.389674 0.000000 9 N 9.081730 11.159600 7.616890 0.000000 10 C 1.321598 1.358164 5.709041 9.847525 0.000000 11 C 2.203397 1.322046 5.621570 11.239014 2.086615 12 C 2.430500 3.595007 3.343635 9.958967 3.466765 13 C 3.268437 4.342375 2.936232 9.932567 4.233659 14 C 4.599307 5.839093 2.466974 10.019209 5.691045 15 C 5.704439 6.833319 3.156328 10.327284 6.707234 16 C 4.710477 6.397718 1.304290 8.879952 5.968036 17 C 5.996141 8.001301 2.305012 7.760184 7.316608 18 C 5.206872 7.320621 1.376171 6.856120 6.511081 19 C 8.152253 10.289612 6.471216 1.163350 9.004943 20 C 5.574355 7.804113 2.454857 5.389467 6.796833 21 C 6.461364 8.718346 3.724411 4.831536 7.647343 22 C 7.174229 9.428689 4.867731 3.509043 8.249715 23 C 7.105854 9.309499 5.075063 2.592283 8.080137 24 C 6.307354 8.456527 4.238822 3.509303 7.275960 25 C 5.491223 7.665116 2.858261 4.832204 6.594071 26 C 3.957194 4.230314 4.394356 11.253173 4.541238 27 C 4.285938 4.257658 5.157055 11.402375 4.592363 28 C 5.350050 4.781158 6.511977 12.711332 5.402337 29 C 6.050692 5.253982 7.185976 13.809654 6.094405 30 C 5.822859 5.227427 6.663072 13.695302 6.055169 31 C 4.846002 4.735321 5.331352 12.482859 5.328974 32 H 2.100625 2.150666 6.334725 9.547796 1.081667 33 H 3.230928 2.150416 6.103818 12.181881 3.146738 34 H 3.243110 4.991763 1.871848 8.084177 4.357726 35 H 5.084458 6.085144 3.317763 10.924886 6.118962 36 H 6.860069 8.892977 3.349007 7.722101 8.169889 37 H 6.823498 9.041550 4.066005 5.637484 8.039298 38 H 7.994582 10.235010 5.828121 3.490093 9.041241 39 H 6.579949 8.606280 4.881068 3.490952 7.420835 40 H 5.109730 7.161988 2.511452 5.648263 6.180061 41 H 4.072207 4.329049 4.902320 10.586740 4.387552 42 H 6.987837 5.959511 8.262293 14.807527 6.901832 43 H 6.627972 5.917308 7.425744 14.614051 6.839245 44 H 3.262676 3.967539 4.052633 10.891570 4.125049 45 H 2.527351 4.201094 2.745519 9.134497 3.762616 46 H 5.591152 6.853125 2.959127 9.580191 6.575816 47 H 6.617723 7.836888 3.472848 10.541530 7.685004 48 H 6.028965 6.810029 4.157516 11.270941 6.880149 11 12 13 14 15 11 C 0.000000 12 C 2.515771 0.000000 13 C 3.324616 1.554222 0.000000 14 C 4.741728 2.544915 1.562860 0.000000 15 C 5.811136 3.913761 2.553552 1.532997 0.000000 16 C 5.413850 2.953154 2.505731 1.501884 2.481028 17 C 7.162727 4.732638 4.781303 3.914689 4.691838 18 C 6.619503 4.331707 4.226564 3.661955 4.345264 19 C 10.280807 8.883315 8.850639 8.888965 9.227989 20 C 7.321055 5.299351 5.225551 4.916097 5.463665 21 C 8.295333 6.323322 6.462106 6.129650 6.763729 22 C 9.166614 7.399340 7.522797 7.323877 7.871944 23 C 9.169370 7.597785 7.555068 7.514600 7.902861 24 C 8.297959 6.772604 6.532880 6.569563 6.831072 25 C 7.331673 5.582474 5.284246 5.209774 5.523475 26 C 3.187086 2.502826 1.520208 2.534756 3.001390 27 C 3.557520 3.558766 2.529382 3.631769 3.688126 28 C 4.185424 4.691580 3.804259 4.784192 4.697676 29 C 4.494125 5.048808 4.347020 5.135728 5.138163 30 C 4.200504 4.366725 3.844402 4.425718 4.666244 31 C 3.551865 3.092124 2.557076 3.118734 3.625090 32 H 3.131246 4.454038 5.157540 6.595831 7.552595 33 H 1.080664 2.847597 3.526527 4.801366 5.821339 34 H 4.364749 2.663511 1.921354 2.472135 3.048942 35 H 4.863023 2.745063 2.170143 1.093044 2.158205 36 H 8.081083 5.685934 5.840125 4.953267 5.697654 37 H 8.534818 6.468571 6.753665 6.299219 7.052477 38 H 9.998037 8.254003 8.482714 8.257840 8.857734 39 H 8.554670 7.242239 6.880378 7.045075 7.164538 40 H 6.798195 5.117217 4.578735 4.582193 4.735978 41 H 3.863776 3.802597 2.722958 3.875162 3.838176 42 H 5.318129 6.093954 5.431341 6.189487 6.109497 43 H 4.863874 5.049453 4.694523 5.099557 5.379639 44 H 2.727865 1.090508 2.193506 2.811137 4.225808 45 H 3.309894 1.091115 2.181702 2.753215 4.188192 46 H 5.988420 4.210902 2.772399 2.166508 1.092399 47 H 6.772868 4.711506 3.507575 2.172276 1.092945 48 H 5.768974 4.233587 2.815854 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726415 6.610153 5.692775 0.000000 20 C 3.590448 2.535615 1.466761 4.226117 0.000000 21 C 4.716929 3.032160 2.500745 3.716796 1.403202 22 C 5.971900 4.410159 3.771767 2.451249 2.424116 23 C 6.314502 5.205639 4.263852 1.428932 2.797185 24 C 5.532192 4.942879 3.760028 2.451194 2.424734 25 C 4.148585 3.760438 2.481919 3.717146 1.402993 26 C 3.850544 6.217396 5.715598 10.202032 6.705089 27 C 4.868773 7.214292 6.515893 10.419008 7.308429 28 C 6.129091 8.515550 7.875195 11.751058 8.693012 29 C 6.577132 8.977060 8.523961 12.809242 9.494925 30 C 5.864792 8.201907 7.933824 12.641620 9.044845 31 C 4.514013 6.830177 6.574584 11.406407 7.713089 32 H 6.758717 7.926881 7.031310 8.800959 7.105726 33 H 5.676862 7.564047 7.156355 11.193145 8.008732 34 H 2.412581 4.131548 3.108343 7.020823 3.706416 35 H 2.121051 4.272452 4.332268 9.781110 5.694181 36 H 3.491442 1.081058 2.215522 6.611645 2.942264 37 H 4.824478 2.746881 2.727973 4.584402 2.163215 38 H 6.862376 5.077626 4.648240 2.673125 3.409001 39 H 6.175216 5.882383 4.631249 2.673440 3.409764 40 H 3.766963 4.026881 2.681387 4.593311 2.152999 41 H 4.889192 7.110242 6.236237 9.646785 6.839686 42 H 7.644924 10.048578 9.603925 13.824362 10.567539 43 H 6.510092 8.765731 8.639058 13.542077 9.826074 44 H 3.359277 5.080060 4.953184 9.799767 6.063416 45 H 2.559116 3.872549 3.486213 8.044694 4.415630 46 H 2.756284 4.797753 4.168790 8.517905 5.050191 47 H 2.702930 4.532664 4.420975 9.432969 5.596820 48 H 3.435155 5.726839 5.396879 10.189248 6.502773 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411227 1.403059 0.000000 24 C 2.793545 2.431378 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967978 8.999643 8.949174 7.849386 6.649528 27 C 8.626949 9.520546 9.268554 8.057352 6.989104 28 C 10.013247 10.904848 10.627425 9.395436 8.354285 29 C 10.780188 11.772926 11.622210 10.444001 9.319457 30 C 10.267463 11.363564 11.376841 10.291307 9.073639 31 C 8.911900 10.034652 10.110749 9.076578 7.823970 32 H 7.865400 8.297437 8.020987 7.270831 6.783084 33 H 9.012763 9.970621 10.030395 9.139853 8.091168 34 H 5.029805 5.920527 5.767948 4.661176 3.470787 35 H 6.797958 8.064102 8.383658 7.524502 6.151328 36 H 2.940043 4.261537 5.278861 5.290431 4.290539 37 H 1.085433 2.135515 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878755 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144949 1.084694 41 H 8.174255 8.951521 8.567816 7.305554 6.341031 42 H 11.858754 12.839031 12.658810 11.460789 10.359800 43 H 11.003319 12.152300 12.248383 11.207899 9.956662 44 H 7.008990 8.164325 8.484997 7.726778 6.498035 45 H 5.334385 6.431917 6.740067 6.042501 4.861856 46 H 6.414692 7.393625 7.255641 6.089195 4.861872 47 H 6.811101 7.960422 8.092335 7.110068 5.798248 48 H 7.818068 8.910433 8.888892 7.764422 6.488265 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507289 5.412213 6.187530 6.972832 7.047359 33 H 3.029401 3.508784 3.876234 3.858899 3.416967 34 H 3.192586 3.612350 4.998958 5.878807 5.632094 35 H 2.761867 4.048081 5.009124 5.062323 4.101983 36 H 7.271814 8.289961 9.586953 10.019028 9.199574 37 H 8.272366 9.073384 10.446770 11.099633 10.461949 38 H 9.975262 10.539591 11.924882 12.764240 12.310582 39 H 8.075250 8.096817 9.378970 10.520016 10.510152 40 H 5.840290 6.067375 7.410399 8.422124 8.265131 41 H 2.147221 1.082981 2.149436 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383488 2.165420 1.084906 44 H 2.739431 3.977597 4.907966 4.960372 4.030946 45 H 3.453173 4.465098 5.683945 6.108620 5.413809 46 H 3.330033 3.685490 4.786078 5.491233 5.257724 47 H 4.009206 4.748955 5.679609 6.002463 5.433545 48 H 2.665091 3.207625 3.966941 4.283531 3.885934 31 32 33 34 35 31 C 0.000000 32 H 6.363723 0.000000 33 H 2.966031 4.162851 0.000000 34 H 4.428285 4.985626 4.936303 0.000000 35 H 2.822195 7.099961 4.713784 3.478326 0.000000 36 H 7.829355 8.731979 8.488228 5.171440 5.219357 37 H 9.082496 8.325773 9.186864 5.558688 6.815443 38 H 10.966879 9.046338 10.806829 6.942788 8.936766 39 H 9.374285 7.323948 9.421143 4.961532 8.060668 40 H 7.073770 6.435782 7.515809 2.703042 5.604243 41 H 3.371248 5.057606 4.094060 3.176230 4.531427 42 H 3.392061 7.729927 4.620950 6.934222 6.071509 43 H 2.137773 7.851801 3.940326 6.552803 4.572823 44 H 2.797358 5.163322 2.684254 3.641853 2.564914 45 H 4.096417 4.613593 3.793027 2.552823 3.055638 46 H 4.260105 7.310224 6.158657 2.615572 3.063796 47 H 4.433335 8.529888 6.745865 3.862378 2.517328 48 H 3.079621 7.764997 5.621529 3.717258 2.482363 36 37 38 39 40 36 H 0.000000 37 H 2.324846 0.000000 38 H 4.726962 2.462525 0.000000 39 H 6.304209 4.963924 4.307898 0.000000 40 H 4.757360 4.302272 4.962781 2.477741 0.000000 41 H 8.185447 8.731998 9.991580 7.243204 5.377437 42 H 11.087161 12.184156 13.834828 11.494571 9.442842 43 H 9.714937 11.114604 13.068615 11.478517 9.188234 44 H 5.965969 7.011588 8.965287 8.253403 6.074684 45 H 4.771307 5.428326 7.243971 6.627382 4.575213 46 H 5.813991 6.860848 8.424720 6.308649 3.967741 47 H 5.432689 7.011838 8.900467 7.515355 5.117007 48 H 6.732077 8.111633 9.907423 8.018038 5.634603 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465626 5.956986 4.509842 0.000000 45 H 4.539658 7.164247 6.067673 1.773165 0.000000 46 H 3.523838 6.455146 6.092755 4.758794 4.400552 47 H 4.916977 6.925709 6.014405 4.911377 4.844925 48 H 3.563086 5.188414 4.586176 4.420200 4.745671 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327057 0.0737501 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8660109243 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8116044658 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.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 3.22D-15 for 2680. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 1096 307. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2680. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2021 1033. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000188 -0.000003036 -0.000001905 2 9 -0.000000443 -0.000001620 -0.000000946 3 9 0.000002161 0.000002625 0.000001258 4 8 0.000000630 0.000000757 0.000000239 5 7 -0.000002060 0.000000875 0.000000657 6 7 -0.000002089 0.000001402 0.000001347 7 7 -0.000002937 0.000002153 0.000001750 8 7 0.000000350 -0.000000875 -0.000000609 9 7 0.000000087 0.000001995 0.000001193 10 6 -0.000002717 0.000002208 0.000002106 11 6 -0.000002420 0.000001147 0.000001236 12 6 -0.000001484 -0.000000499 -0.000000024 13 6 0.000000228 -0.000000087 -0.000000165 14 6 0.000000731 -0.000001357 -0.000000913 15 6 0.000002325 -0.000001064 -0.000001069 16 6 0.000000342 -0.000001624 -0.000001152 17 6 -0.000000390 -0.000002512 -0.000001602 18 6 0.000000065 -0.000001423 -0.000000839 19 6 0.000000220 0.000001339 0.000000964 20 6 0.000000027 -0.000000682 -0.000000373 21 6 -0.000000698 -0.000001020 -0.000000650 22 6 -0.000000580 -0.000000415 -0.000000148 23 6 -0.000000059 0.000000763 0.000000450 24 6 0.000000773 0.000001103 0.000000505 25 6 0.000000750 0.000000381 0.000000142 26 6 0.000000465 0.000000190 0.000000061 27 6 0.000001248 0.000001257 0.000000541 28 6 0.000001368 0.000001576 0.000000864 29 6 0.000001151 0.000000875 0.000000297 30 6 0.000000506 -0.000000231 -0.000000248 31 6 0.000000041 -0.000000521 -0.000000286 32 1 -0.000002976 0.000003078 0.000002474 33 1 -0.000002260 0.000000683 0.000000896 34 1 0.000000581 0.000000376 0.000000298 35 1 0.000000331 -0.000001968 -0.000001341 36 1 -0.000000654 -0.000003162 -0.000001856 37 1 -0.000001302 -0.000001865 -0.000000968 38 1 -0.000001225 -0.000000678 -0.000000212 39 1 0.000001379 0.000001918 0.000000995 40 1 0.000001320 0.000000712 0.000000196 41 1 0.000001445 0.000001847 0.000000911 42 1 0.000001355 0.000001140 0.000000498 43 1 0.000000142 -0.000000818 -0.000000548 44 1 -0.000001842 -0.000001001 -0.000000388 45 1 -0.000001716 -0.000000587 -0.000000050 46 1 0.000002703 -0.000000435 -0.000000767 47 1 0.000002715 -0.000001955 -0.000001730 48 1 0.000002599 -0.000000964 -0.000001088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003162 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000163 RMS 0.000000034 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= -8.19D-12 DEPred=-8.37D-12 R= 9.78D-01 Trust test= 9.78D-01 RLast= 6.57D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00233 0.00303 0.00329 0.00468 0.00681 Eigenvalues --- 0.00875 0.00970 0.01526 0.01627 0.01658 Eigenvalues --- 0.01812 0.01905 0.02046 0.02065 0.02125 Eigenvalues --- 0.02138 0.02156 0.02171 0.02181 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02242 0.02291 0.02325 0.02435 Eigenvalues --- 0.02494 0.02651 0.03005 0.03396 0.04686 Eigenvalues --- 0.04810 0.04906 0.05258 0.05525 0.05570 Eigenvalues --- 0.05638 0.06061 0.06228 0.06727 0.07278 Eigenvalues --- 0.07361 0.08480 0.08497 0.09371 0.12751 Eigenvalues --- 0.15262 0.15709 0.15836 0.15929 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16009 0.16022 Eigenvalues --- 0.16048 0.16100 0.16217 0.17101 0.18597 Eigenvalues --- 0.19291 0.20745 0.21398 0.22012 0.22185 Eigenvalues --- 0.22628 0.22979 0.23423 0.23789 0.23989 Eigenvalues --- 0.24430 0.24745 0.24964 0.25001 0.25106 Eigenvalues --- 0.25284 0.25525 0.25834 0.26077 0.27782 Eigenvalues --- 0.27999 0.29311 0.29834 0.30304 0.30642 Eigenvalues --- 0.31991 0.33775 0.34390 0.34466 0.34595 Eigenvalues --- 0.34611 0.34841 0.34901 0.34989 0.35306 Eigenvalues --- 0.35367 0.35391 0.35428 0.35433 0.35462 Eigenvalues --- 0.35660 0.35922 0.36085 0.36802 0.37255 Eigenvalues --- 0.41050 0.41492 0.42265 0.42307 0.42959 Eigenvalues --- 0.43044 0.43808 0.45379 0.46381 0.46584 Eigenvalues --- 0.46817 0.47015 0.47245 0.47417 0.47813 Eigenvalues --- 0.48298 0.48762 0.49599 0.51885 0.52320 Eigenvalues --- 0.53573 0.54263 0.55231 0.56282 0.59523 Eigenvalues --- 0.64055 0.67618 1.25911 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-1.62290228D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33436363D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001510 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 -0.00000 0.00000 -0.00000 -0.00000 3.27922 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R4 2.54429 0.00000 0.00000 0.00000 0.00000 2.54429 R5 2.65515 0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.84976 0.00000 0.00000 0.00000 0.00000 1.84976 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54119 -0.00000 0.00000 -0.00000 -0.00000 2.54119 R9 2.72580 0.00000 0.00000 0.00000 0.00000 2.72580 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49830 -0.00000 0.00000 -0.00000 -0.00000 2.49830 R13 2.46475 -0.00000 0.00000 0.00000 0.00000 2.46475 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70029 0.00000 0.00000 0.00000 0.00000 2.70029 R33 2.65167 -0.00000 0.00000 -0.00000 -0.00000 2.65167 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65140 -0.00000 0.00000 -0.00000 -0.00000 2.65140 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64971 0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 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 1.56443 0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85047 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 0.000089 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.326698D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995439 7.984304 6.706315 2 9 0 -2.014303 10.796734 2.824210 3 9 0 2.463738 9.476359 0.054278 4 8 0 1.049216 8.394196 4.507368 5 7 0 1.083033 11.160038 5.095510 6 7 0 2.108694 10.875577 5.924545 7 7 0 2.700855 12.490053 4.453927 8 7 0 -0.529431 7.361496 6.476603 9 7 0 3.814983 4.264223 11.912592 10 6 0 3.051099 11.699995 5.501661 11 6 0 1.454062 12.115001 4.224473 12 6 0 -0.144469 10.404108 5.144607 13 6 0 -0.084089 9.167661 4.204842 14 6 0 -1.387652 8.322017 4.372604 15 6 0 -1.376623 7.099753 3.447387 16 6 0 -1.519682 7.874238 5.800090 17 6 0 -2.201413 7.296724 8.061961 18 6 0 -0.888167 7.035722 7.764635 19 6 0 3.016084 4.736447 11.211059 20 6 0 0.111762 6.450623 8.664183 21 6 0 -0.089853 6.417309 10.052425 22 6 0 0.857271 5.852852 10.892012 23 6 0 2.034526 5.316015 10.349379 24 6 0 2.251846 5.351022 8.964597 25 6 0 1.295143 5.914787 8.134201 26 6 0 0.062858 9.644520 2.768860 27 6 0 1.203650 9.323510 2.033388 28 6 0 1.350571 9.800494 0.738770 29 6 0 0.394178 10.599685 0.128428 30 6 0 -0.749345 10.926287 0.851620 31 6 0 -0.894016 10.448220 2.145030 32 1 0 4.024361 11.736141 5.972252 33 1 0 0.792779 12.501747 3.462263 34 1 0 0.850016 7.941965 5.352326 35 1 0 -2.242497 8.956742 4.125402 36 1 0 -2.739545 7.104420 8.979632 37 1 0 -0.985671 6.851878 10.484658 38 1 0 0.697492 5.832420 11.965096 39 1 0 3.163809 4.934625 8.549071 40 1 0 1.454552 5.937033 7.061515 41 1 0 1.972609 8.706131 2.481042 42 1 0 0.543387 10.955658 -0.885227 43 1 0 -1.529823 11.547837 0.425535 44 1 0 -0.974929 11.057088 4.874121 45 1 0 -0.276426 10.078952 6.177754 46 1 0 -0.498366 6.482902 3.651091 47 1 0 -2.273725 6.494756 3.601388 48 1 0 -1.346468 7.412746 2.400484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893172 0.000000 3 F 8.733753 5.428514 0.000000 4 O 4.621971 4.241504 4.796036 0.000000 5 N 5.414233 3.858016 5.491370 2.827885 0.000000 6 N 5.918007 5.159206 6.045156 3.047644 1.349147 7 N 7.604130 5.268398 5.338117 4.416652 2.190415 8 N 2.553793 5.229310 7.394455 2.726991 4.351595 9 N 9.344848 12.619547 13.023511 8.918716 10.074146 10 C 7.198484 5.800252 5.912997 3.990546 2.080815 11 C 6.558983 3.965870 5.037103 3.753440 1.344738 12 C 4.052458 3.005773 5.794386 2.422954 1.442429 13 C 4.016673 2.878498 4.879948 1.405044 2.474880 14 C 2.853987 2.985706 5.900309 2.441658 3.831611 15 C 3.744811 3.802980 5.648878 2.946835 5.025150 16 C 1.735287 4.200178 7.172780 2.922451 4.250534 17 C 1.714940 6.302310 9.520369 4.940260 5.874743 18 C 2.541740 6.310403 8.754518 4.026002 5.293377 19 C 8.184113 11.505264 12.134481 7.885884 9.077397 20 C 3.979965 7.583806 9.424295 4.683525 5.988103 21 C 4.700463 8.667754 10.762972 5.996101 6.959896 22 C 6.075074 9.888242 11.539802 6.874515 7.862355 23 C 6.759603 10.151820 11.112236 6.676460 7.915875 24 C 6.290311 9.249874 9.821257 5.529387 7.076766 25 C 4.973013 7.936110 8.907052 4.400212 6.065582 26 C 5.254813 2.375976 3.627872 2.357673 2.958184 27 C 6.423556 3.626432 2.351183 2.647272 3.572671 28 C 7.602496 4.082148 1.346378 4.033711 4.571775 29 C 7.848460 3.620339 2.355936 4.946551 5.045832 30 C 6.926591 2.346916 3.614131 4.796957 4.628483 31 C 5.593942 1.355652 4.073115 3.684536 3.622257 32 H 7.993293 6.874454 6.524154 4.708075 3.122816 33 H 6.729173 3.345727 4.853806 4.246172 2.133525 34 H 4.077083 4.769214 5.746980 0.978850 3.236703 35 H 2.858964 2.265115 6.244414 3.361210 4.105457 36 H 2.451050 7.214456 10.600103 6.001614 6.793124 37 H 4.426898 8.677697 11.295094 6.499808 7.202964 38 H 6.776660 10.749607 12.580362 7.893296 8.701917 39 H 7.115661 9.692843 9.658104 5.724989 7.417040 40 H 4.911203 7.321503 7.914964 3.567298 5.593119 41 H 6.561667 4.514848 2.592999 2.248545 3.694381 42 H 8.887281 4.508544 2.599758 5.991413 6.008512 43 H 7.368515 2.559790 4.514131 5.766997 5.365266 44 H 4.108698 2.313054 6.128134 3.364916 2.072395 45 H 3.472745 3.844695 6.735620 2.717704 2.046492 46 H 4.221846 4.646606 5.538223 2.604087 5.144198 47 H 3.518551 4.379306 6.626877 3.933269 5.938441 48 H 4.646070 3.475187 4.927560 3.337889 5.216113 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428684 6.389684 0.000000 9 N 9.081747 11.159626 7.616889 0.000000 10 C 1.321598 1.358164 5.709052 9.847551 0.000000 11 C 2.203397 1.322046 5.621578 11.239031 2.086615 12 C 2.430501 3.595007 3.343636 9.958970 3.466766 13 C 3.268433 4.342378 2.936233 9.932567 4.233658 14 C 4.599307 5.839094 2.466973 10.019208 5.691046 15 C 5.704437 6.833322 3.156326 10.327279 6.707234 16 C 4.710482 6.397721 1.304290 8.879951 5.968041 17 C 5.996146 8.001300 2.305012 7.760184 7.316612 18 C 5.206880 7.320628 1.376171 6.856120 6.511091 19 C 8.152270 10.289636 6.471215 1.163350 9.004968 20 C 5.574367 7.804125 2.454857 5.389467 6.796848 21 C 6.461359 8.718341 3.724409 4.831537 7.647340 22 C 7.174229 9.428689 4.867729 3.509043 8.249718 23 C 7.105869 9.309520 5.075062 2.592283 8.080160 24 C 6.307386 8.456567 4.238823 3.509302 7.276001 25 C 5.491255 7.665153 2.858263 4.832204 6.594110 26 C 3.957183 4.230311 4.394356 11.253172 4.541229 27 C 4.285921 4.257655 5.157056 11.402373 4.592349 28 C 5.350030 4.781149 6.511977 12.711331 5.402317 29 C 6.050674 5.253969 7.185976 13.809653 6.094386 30 C 5.822845 5.227414 6.663072 13.695301 6.055153 31 C 4.845992 4.735312 5.331352 12.482859 5.328962 32 H 2.100625 2.150666 6.334738 9.547829 1.081667 33 H 3.230928 2.150416 6.103824 12.181896 3.146738 34 H 3.243114 4.991777 1.871848 8.084176 4.357735 35 H 5.084458 6.085142 3.317764 10.924886 6.118961 36 H 6.860073 8.892975 3.349006 7.722099 8.169893 37 H 6.823480 9.041527 4.066001 5.637485 8.039279 38 H 7.994572 10.234999 5.828119 3.490093 9.041233 39 H 6.579994 8.606337 4.881070 3.490951 7.420893 40 H 5.109777 7.162043 2.511455 5.648263 6.180116 41 H 4.072190 4.329051 4.902322 10.586739 4.387539 42 H 6.987818 5.959497 8.262293 14.807526 6.901811 43 H 6.627961 5.917292 7.425744 14.614051 6.839229 44 H 3.262678 3.967535 4.052631 10.891572 4.125049 45 H 2.527356 4.201094 2.745521 9.134499 3.762619 46 H 5.591150 6.853133 2.959124 9.580184 6.575817 47 H 6.617723 7.836891 3.472847 10.541525 7.685005 48 H 6.028959 6.810029 4.157514 11.270934 6.880144 11 12 13 14 15 11 C 0.000000 12 C 2.515770 0.000000 13 C 3.324621 1.554222 0.000000 14 C 4.741730 2.544915 1.562861 0.000000 15 C 5.811140 3.913760 2.553552 1.532996 0.000000 16 C 5.413852 2.953153 2.505731 1.501884 2.481028 17 C 7.162723 4.732632 4.781301 3.914689 4.691840 18 C 6.619505 4.331704 4.226563 3.661955 4.345263 19 C 10.280824 8.883317 8.850639 8.888963 9.227984 20 C 7.321062 5.299350 5.225550 4.916097 5.463663 21 C 8.295323 6.323309 6.462098 6.129646 6.763729 22 C 9.166610 7.399330 7.522790 7.323875 7.871943 23 C 9.169384 7.597787 7.555067 7.514598 7.902857 24 C 8.297990 6.772617 6.532886 6.569563 6.831065 25 C 7.331703 5.582487 5.284254 5.209775 5.523468 26 C 3.187088 2.502825 1.520208 2.534756 3.001391 27 C 3.557525 3.558764 2.529382 3.631771 3.688129 28 C 4.185425 4.691577 3.804258 4.784194 4.697680 29 C 4.494121 5.048806 4.347020 5.135730 5.138166 30 C 4.200498 4.366724 3.844402 4.425718 4.666245 31 C 3.551861 3.092123 2.557076 3.118734 3.625090 32 H 3.131246 4.454038 5.157538 6.595832 7.552594 33 H 1.080664 2.847596 3.526535 4.801368 5.821345 34 H 4.364762 2.663513 1.921355 2.472136 3.048940 35 H 4.863020 2.745063 2.170144 1.093044 2.158205 36 H 8.081076 5.685928 5.840122 4.953268 5.697658 37 H 8.534791 6.468547 6.753650 6.299214 7.052479 38 H 9.998023 8.253988 8.482703 8.257836 8.857734 39 H 8.554716 7.242260 6.880390 7.045076 7.164529 40 H 6.798241 5.117242 4.578750 4.582196 4.735967 41 H 3.863785 3.802594 2.722958 3.875165 3.838180 42 H 5.318124 6.093952 5.431341 6.189488 6.109501 43 H 4.863865 5.049452 4.694523 5.099557 5.379639 44 H 2.727859 1.090508 2.193505 2.811134 4.225805 45 H 3.309892 1.091115 2.181703 2.753218 4.188193 46 H 5.988429 4.210902 2.772399 2.166508 1.092399 47 H 6.772871 4.711506 3.507575 2.172276 1.092945 48 H 5.768977 4.233586 2.815853 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726415 6.610153 5.692775 0.000000 20 C 3.590448 2.535614 1.466761 4.226117 0.000000 21 C 4.716928 3.032162 2.500745 3.716796 1.403202 22 C 5.971899 4.410160 3.771767 2.451249 2.424116 23 C 6.314501 5.205639 4.263852 1.428932 2.797185 24 C 5.532192 4.942877 3.760028 2.451194 2.424733 25 C 4.148585 3.760436 2.481918 3.717146 1.402993 26 C 3.850544 6.217394 5.715597 10.202032 6.705088 27 C 4.868775 7.214292 6.515893 10.419007 7.308429 28 C 6.129092 8.515550 7.875195 11.751057 8.693012 29 C 6.577133 8.977059 8.523960 12.809241 9.494924 30 C 5.864791 8.201905 7.933822 12.641619 9.044844 31 C 4.514012 6.830175 6.574582 11.406407 7.713088 32 H 6.758724 7.926889 7.031324 8.800990 7.105746 33 H 5.676861 7.564038 7.156355 11.193159 8.008736 34 H 2.412581 4.131547 3.108342 7.020822 3.706415 35 H 2.121051 4.272452 4.332268 9.781109 5.694181 36 H 3.491443 1.081058 2.215521 6.611643 2.942263 37 H 4.824475 2.746885 2.727972 4.584403 2.163214 38 H 6.862375 5.077628 4.648240 2.673125 3.409001 39 H 6.175217 5.882381 4.631248 2.673439 3.409764 40 H 3.766964 4.026877 2.681386 4.593311 2.152999 41 H 4.889194 7.110242 6.236238 9.646784 6.839685 42 H 7.644925 10.048577 9.603924 13.824361 10.567539 43 H 6.510091 8.765729 8.639057 13.542077 9.826073 44 H 3.359272 5.080051 4.953179 9.799768 6.063413 45 H 2.559117 3.872545 3.486211 8.044696 4.415630 46 H 2.756283 4.797755 4.168789 8.517898 5.050187 47 H 2.702932 4.532670 4.420977 9.432964 5.596819 48 H 3.435156 5.726841 5.396878 10.189242 6.502771 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411227 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967970 8.999636 8.949173 7.849392 6.649536 27 C 8.626941 9.520539 9.268553 8.057359 6.989112 28 C 10.013238 10.904841 10.627424 9.395442 8.354292 29 C 10.780180 11.772919 11.622209 10.444007 9.319464 30 C 10.267455 11.363557 11.376841 10.291313 9.073646 31 C 8.911892 10.034646 10.110748 9.076584 7.823976 32 H 7.865403 8.297445 8.021016 7.270879 6.783128 33 H 9.012751 9.970614 10.030406 9.139881 8.091194 34 H 5.029798 5.920521 5.767947 4.661182 3.470795 35 H 6.797956 8.064100 8.383657 7.524503 6.151330 36 H 2.940046 4.261538 5.278859 5.290427 4.290534 37 H 1.085433 2.135516 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144950 1.084695 41 H 8.174247 8.951514 8.567815 7.305561 6.341039 42 H 11.858746 12.839023 12.658809 11.460795 10.359807 43 H 11.003311 12.152293 12.248382 11.207905 9.956668 44 H 7.008976 8.164315 8.484997 7.726788 6.498046 45 H 5.334372 6.431907 6.740068 6.042514 4.861870 46 H 6.414692 7.393623 7.255634 6.089185 4.861863 47 H 6.811107 7.960426 8.092332 7.110059 5.798239 48 H 7.818067 8.910431 8.888887 7.764415 6.488258 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507278 5.412195 6.187506 6.972807 7.047340 33 H 3.029412 3.508802 3.876250 3.858908 3.416969 34 H 3.192587 3.612350 4.998959 5.878807 5.632094 35 H 2.761867 4.048082 5.009125 5.062324 4.101982 36 H 7.271813 8.289960 9.586953 10.019027 9.199573 37 H 8.272352 9.073370 10.446755 11.099619 10.461934 38 H 9.975251 10.539579 11.924870 12.764229 12.310571 39 H 8.075262 8.096830 9.378983 10.520028 10.510163 40 H 5.840305 6.067391 7.410415 8.422138 8.265144 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383488 2.165420 1.084906 44 H 2.739430 3.977595 4.907964 4.960371 4.030945 45 H 3.453173 4.465096 5.683943 6.108618 5.413809 46 H 3.330035 3.685495 4.786084 5.491238 5.257727 47 H 4.009207 4.748959 5.679613 6.002466 5.433546 48 H 2.665092 3.207628 3.966945 4.283535 3.885936 31 32 33 34 35 31 C 0.000000 32 H 6.363710 0.000000 33 H 2.966033 4.162851 0.000000 34 H 4.428285 4.985634 4.936317 0.000000 35 H 2.822194 7.099960 4.713779 3.478327 0.000000 36 H 7.829352 8.731987 8.488216 5.171438 5.219358 37 H 9.082481 8.325759 9.186835 5.558675 6.815438 38 H 10.966869 9.046334 10.806812 6.942779 8.936763 39 H 9.374296 7.324013 9.421186 4.961543 8.060671 40 H 7.073783 6.435843 7.515852 2.703061 5.604246 41 H 3.371248 5.057588 4.094080 3.176230 4.531428 42 H 3.392062 7.729900 4.620958 6.934223 6.071509 43 H 2.137773 7.851783 3.940322 6.552803 4.572822 44 H 2.797357 5.163323 2.684245 3.641854 2.564911 45 H 4.096418 4.613597 3.793023 2.552825 3.055641 46 H 4.260106 7.310224 6.158669 2.615569 3.063796 47 H 4.433334 8.529889 6.745868 3.862377 2.517328 48 H 3.079622 7.764990 5.621537 3.717255 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324856 0.000000 38 H 4.726966 2.462525 0.000000 39 H 6.304203 4.963924 4.307898 0.000000 40 H 4.757354 4.302272 4.962781 2.477742 0.000000 41 H 8.185447 8.731984 9.991568 7.243217 5.377455 42 H 11.087160 12.184142 13.834816 11.494583 9.442856 43 H 9.714935 11.114589 13.068604 11.478528 9.188245 44 H 5.965959 7.011564 8.965270 8.253421 6.074704 45 H 4.771301 5.428301 7.243955 6.627403 4.575239 46 H 5.813993 6.860849 8.424719 6.308637 3.967727 47 H 5.432696 7.011849 8.900474 7.515341 5.116989 48 H 6.732080 8.111634 9.907422 8.018029 5.634593 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465625 5.956985 4.509841 0.000000 45 H 4.539656 7.164245 6.067673 1.773165 0.000000 46 H 3.523845 6.455152 6.092757 4.758791 4.400552 47 H 4.916981 6.925712 6.014405 4.911374 4.844927 48 H 3.563089 5.188418 4.586177 4.420198 4.745672 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327058 0.0737500 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8660338001 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8116273282 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.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 3.77D-15 for 2940. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 3483 3342. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2940. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2199 1152. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000278 -0.000002998 -0.000001867 2 9 -0.000000501 -0.000001585 -0.000000932 3 9 0.000002128 0.000002618 0.000001286 4 8 0.000000645 0.000000751 0.000000396 5 7 -0.000002048 0.000000676 0.000000870 6 7 -0.000002290 0.000001482 0.000001280 7 7 -0.000002758 0.000002223 0.000001860 8 7 0.000000392 -0.000000873 -0.000000646 9 7 0.000000098 0.000001987 0.000001208 10 6 -0.000002741 0.000002252 0.000001976 11 6 -0.000002406 0.000001040 0.000001150 12 6 -0.000001380 -0.000000313 0.000000029 13 6 0.000000064 -0.000000156 -0.000000130 14 6 0.000000781 -0.000001249 -0.000000985 15 6 0.000002273 -0.000001168 -0.000001157 16 6 0.000000453 -0.000001690 -0.000001052 17 6 -0.000000336 -0.000002567 -0.000001547 18 6 0.000000055 -0.000001384 -0.000000927 19 6 0.000000247 0.000001325 0.000001002 20 6 0.000000017 -0.000000665 -0.000000475 21 6 -0.000000703 -0.000001076 -0.000000564 22 6 -0.000000795 -0.000000334 -0.000000085 23 6 0.000000069 0.000000709 0.000000376 24 6 0.000000805 0.000001113 0.000000458 25 6 0.000000739 0.000000449 0.000000124 26 6 0.000000524 0.000000163 0.000000006 27 6 0.000001144 0.000001249 0.000000625 28 6 0.000001457 0.000001591 0.000000731 29 6 0.000001126 0.000000856 0.000000341 30 6 0.000000430 -0.000000220 -0.000000187 31 6 0.000000177 -0.000000539 -0.000000391 32 1 -0.000002997 0.000003060 0.000002483 33 1 -0.000002297 0.000000709 0.000000829 34 1 0.000000555 0.000000470 0.000000168 35 1 0.000000359 -0.000001987 -0.000001321 36 1 -0.000000723 -0.000003135 -0.000001881 37 1 -0.000001292 -0.000001911 -0.000000958 38 1 -0.000001231 -0.000000701 -0.000000193 39 1 0.000001403 0.000001940 0.000000990 40 1 0.000001347 0.000000711 0.000000236 41 1 0.000001458 0.000001842 0.000000912 42 1 0.000001367 0.000001141 0.000000478 43 1 0.000000156 -0.000000815 -0.000000548 44 1 -0.000001835 -0.000001032 -0.000000297 45 1 -0.000001701 -0.000000639 -0.000000120 46 1 0.000002714 -0.000000430 -0.000000758 47 1 0.000002730 -0.000001928 -0.000001716 48 1 0.000002596 -0.000000965 -0.000001076 ------------------------------------------------------------------- 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 0.000000164 RMS 0.000000030 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= 8.19D-12 DEPred=-5.33D-12 R=-1.54D+00 Trust test=-1.54D+00 RLast= 4.96D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00225 0.00277 0.00316 0.00434 0.00763 Eigenvalues --- 0.00870 0.00967 0.01527 0.01622 0.01658 Eigenvalues --- 0.01813 0.01905 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 0.02235 Eigenvalues --- 0.02239 0.02243 0.02291 0.02325 0.02437 Eigenvalues --- 0.02494 0.02626 0.03007 0.03396 0.04684 Eigenvalues --- 0.04809 0.04898 0.05261 0.05534 0.05579 Eigenvalues --- 0.05639 0.06068 0.06203 0.06745 0.07338 Eigenvalues --- 0.07372 0.08472 0.08511 0.09374 0.12767 Eigenvalues --- 0.15342 0.15724 0.15843 0.15948 0.15990 Eigenvalues --- 0.15999 0.16002 0.16005 0.16010 0.16022 Eigenvalues --- 0.16052 0.16100 0.16244 0.17164 0.18616 Eigenvalues --- 0.19351 0.20698 0.21449 0.22015 0.22146 Eigenvalues --- 0.22579 0.22977 0.23445 0.23785 0.23999 Eigenvalues --- 0.24433 0.24748 0.24965 0.25002 0.25106 Eigenvalues --- 0.25282 0.25519 0.25832 0.26096 0.27907 Eigenvalues --- 0.27977 0.29313 0.29843 0.30311 0.30670 Eigenvalues --- 0.32022 0.33778 0.34396 0.34466 0.34604 Eigenvalues --- 0.34612 0.34845 0.34908 0.34993 0.35306 Eigenvalues --- 0.35368 0.35391 0.35425 0.35432 0.35464 Eigenvalues --- 0.35660 0.35921 0.36094 0.36809 0.37256 Eigenvalues --- 0.41268 0.41506 0.42285 0.42331 0.42915 Eigenvalues --- 0.43187 0.43850 0.45379 0.46314 0.46586 Eigenvalues --- 0.46817 0.46996 0.47249 0.47438 0.47816 Eigenvalues --- 0.48355 0.48823 0.49598 0.51950 0.52409 Eigenvalues --- 0.53663 0.54295 0.55176 0.56284 0.59558 Eigenvalues --- 0.64186 0.67657 1.25981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-2.09005570D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25297533D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002374 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 0.00000 0.00000 0.00000 0.00000 3.27922 R2 3.24077 0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56181 -0.00000 0.00000 0.00000 0.00000 2.56181 R4 2.54429 0.00000 0.00000 -0.00000 -0.00000 2.54428 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.84976 -0.00000 0.00000 -0.00000 -0.00000 1.84976 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54119 -0.00000 0.00000 0.00000 0.00000 2.54119 R9 2.72580 -0.00000 0.00000 -0.00000 -0.00000 2.72580 R10 2.49746 -0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49830 0.00000 0.00000 0.00000 0.00000 2.49830 R13 2.46475 -0.00000 0.00000 -0.00000 -0.00000 2.46475 R14 2.60059 -0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19841 -0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 -0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06555 -0.00000 0.00000 0.00000 0.00000 2.06555 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 -0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70029 0.00000 0.00000 0.00000 0.00000 2.70029 R33 2.65167 0.00000 0.00000 0.00000 0.00000 2.65167 R34 2.65127 -0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65140 0.00000 0.00000 0.00000 0.00000 2.65140 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64971 0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 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 1.56443 -0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85047 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -3.13811 D30 0.94447 -0.00000 0.00000 -0.00001 -0.00001 0.94446 D31 3.06676 -0.00000 0.00000 -0.00001 -0.00001 3.06676 D32 -1.10333 -0.00000 0.00000 -0.00001 -0.00001 -1.10334 D33 3.06534 -0.00000 0.00000 -0.00001 -0.00001 3.06533 D34 -1.09556 -0.00000 0.00000 -0.00001 -0.00001 -1.09556 D35 1.01754 -0.00000 0.00000 -0.00000 -0.00000 1.01753 D36 -1.11964 -0.00000 0.00000 -0.00001 -0.00001 -1.11965 D37 1.00265 0.00000 0.00000 -0.00001 -0.00001 1.00265 D38 3.11574 -0.00000 0.00000 -0.00000 -0.00000 3.11574 D39 -1.04046 0.00000 0.00000 -0.00000 -0.00000 -1.04046 D40 1.07889 -0.00000 0.00000 -0.00000 -0.00000 1.07889 D41 -3.13813 0.00000 0.00000 -0.00000 -0.00000 -3.13813 D42 3.12862 0.00000 0.00000 -0.00000 -0.00000 3.12861 D43 -1.03522 -0.00000 0.00000 -0.00000 -0.00000 -1.03522 D44 1.03095 0.00000 0.00000 -0.00000 -0.00000 1.03095 D45 1.03260 -0.00000 0.00000 -0.00000 -0.00000 1.03260 D46 -3.13124 -0.00000 0.00000 -0.00000 -0.00000 -3.13124 D47 -1.06506 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 3.13999 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 -3.11527 -0.00000 0.00000 -0.00000 -0.00000 -3.11527 D88 0.01632 -0.00000 0.00000 -0.00000 -0.00000 0.01632 D89 3.13834 -0.00000 0.00000 0.00000 0.00000 3.13834 D90 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D91 0.00670 -0.00000 0.00000 -0.00000 -0.00000 0.00670 D92 -3.13115 -0.00000 0.00000 -0.00000 -0.00000 -3.13115 D93 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D94 0.00378 -0.00000 0.00000 -0.00000 -0.00000 0.00377 D95 -0.00385 -0.00000 0.00000 0.00000 0.00000 -0.00385 D96 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13275 -0.00000 0.00000 0.00000 0.00000 -3.13275 D99 3.13760 0.00000 0.00000 0.00000 0.00000 3.13760 D100 0.00494 -0.00000 0.00000 0.00000 0.00000 0.00494 D101 -3.10352 -0.00000 0.00000 -0.00000 -0.00000 -3.10352 D102 0.03241 -0.00000 0.00000 -0.00000 -0.00000 0.03241 D103 0.00100 -0.00000 0.00000 0.00000 0.00000 0.00100 D104 3.13693 0.00000 0.00000 0.00000 0.00000 3.13693 D105 -0.02773 0.00000 0.00000 0.00000 0.00000 -0.02773 D106 3.10241 0.00000 0.00000 0.00000 0.00000 3.10241 D107 -3.13141 0.00000 0.00000 -0.00000 -0.00000 -3.13141 D108 -0.00128 0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.13922 0.00000 0.00000 0.00000 0.00000 3.13922 D110 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D111 0.00334 -0.00000 0.00000 0.00000 0.00000 0.00334 D112 -3.13584 -0.00000 0.00000 -0.00000 -0.00000 -3.13584 D113 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D114 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D115 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 D116 3.14016 0.00000 0.00000 -0.00000 -0.00000 3.14016 D117 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D120 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D121 3.13079 0.00000 0.00000 0.00000 0.00000 3.13079 D122 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-9.884890D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995443 7.984298 6.706313 2 9 0 -2.014302 10.796746 2.824214 3 9 0 2.463719 9.476341 0.054264 4 8 0 1.049214 8.394200 4.507365 5 7 0 1.083043 11.160033 5.095513 6 7 0 2.108691 10.875574 5.924564 7 7 0 2.700883 12.490026 4.453932 8 7 0 -0.529430 7.361504 6.476604 9 7 0 3.814989 4.264240 11.912596 10 6 0 3.051107 11.699978 5.501681 11 6 0 1.454090 12.114981 4.224468 12 6 0 -0.144466 10.404113 5.144605 13 6 0 -0.084091 9.167665 4.204840 14 6 0 -1.387655 8.322024 4.372605 15 6 0 -1.376631 7.099760 3.447387 16 6 0 -1.519682 7.874242 5.800091 17 6 0 -2.201416 7.296717 8.061958 18 6 0 -0.888168 7.035722 7.764634 19 6 0 3.016090 4.736461 11.211062 20 6 0 0.111763 6.450626 8.664182 21 6 0 -0.089870 6.417277 10.052422 22 6 0 0.857256 5.852824 10.892009 23 6 0 2.034531 5.316025 10.349380 24 6 0 2.251868 5.351066 8.964602 25 6 0 1.295162 5.914827 8.134205 26 6 0 0.062854 9.644522 2.768857 27 6 0 1.203640 9.323504 2.033381 28 6 0 1.350557 9.800484 0.738760 29 6 0 0.394167 10.599679 0.128421 30 6 0 -0.749351 10.926288 0.851618 31 6 0 -0.894019 10.448225 2.145029 32 1 0 4.024365 11.736122 5.972284 33 1 0 0.792820 12.501723 3.462244 34 1 0 0.850014 7.941970 5.352324 35 1 0 -2.242499 8.956750 4.125406 36 1 0 -2.739550 7.104407 8.979626 37 1 0 -0.985704 6.851816 10.484652 38 1 0 0.697462 5.832365 11.965091 39 1 0 3.163846 4.934699 8.549079 40 1 0 1.454586 5.937098 7.061522 41 1 0 1.972597 8.706122 2.481032 42 1 0 0.543373 10.955649 -0.885236 43 1 0 -1.529828 11.547842 0.425534 44 1 0 -0.974921 11.057098 4.874121 45 1 0 -0.276426 10.078955 6.177752 46 1 0 -0.498374 6.482908 3.651087 47 1 0 -2.273733 6.494764 3.601392 48 1 0 -1.346480 7.412754 2.400485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893179 0.000000 3 F 8.733751 5.428514 0.000000 4 O 4.621973 4.241504 4.796036 0.000000 5 N 5.414242 3.858021 5.491382 2.827878 0.000000 6 N 5.918006 5.159211 6.045190 3.047649 1.349147 7 N 7.604139 5.268411 5.338130 4.416635 2.190415 8 N 2.553793 5.229311 7.394453 2.726991 4.351586 9 N 9.344849 12.619547 13.023516 8.918718 10.074131 10 C 7.198485 5.800262 5.913031 3.990541 2.080815 11 C 6.558997 3.965880 5.037100 3.753421 1.344738 12 C 4.052469 3.005772 5.794391 2.422952 1.442429 13 C 4.016677 2.878498 4.879949 1.405045 2.474879 14 C 2.853986 2.985708 5.900305 2.441658 3.831610 15 C 3.744804 3.802983 5.648868 2.946837 5.025150 16 C 1.735287 4.200181 7.172777 2.922451 4.250532 17 C 1.714940 6.302316 9.520368 4.940263 5.874749 18 C 2.541740 6.310407 8.754517 4.026004 5.293374 19 C 8.184114 11.505265 12.134484 7.885886 9.077382 20 C 3.979966 7.583808 9.424295 4.683527 5.988096 21 C 4.700462 8.667767 10.762985 5.996115 6.959914 22 C 6.075073 9.888252 11.539815 6.874527 7.862367 23 C 6.759604 10.151821 11.112239 6.676462 7.915862 24 C 6.290314 9.249865 9.821247 5.529376 7.076729 25 C 4.973015 7.936101 8.907040 4.400199 6.065544 26 C 5.254815 2.375976 3.627872 2.357673 2.958190 27 C 6.423556 3.626432 2.351183 2.647273 3.572680 28 C 7.602496 4.082149 1.346378 4.033711 4.571787 29 C 7.848461 3.620339 2.355936 4.946552 5.045845 30 C 6.926593 2.346916 3.614131 4.796957 4.628494 31 C 5.593946 1.355652 4.073115 3.684536 3.622264 32 H 7.993290 6.874465 6.524200 4.708074 3.122816 33 H 6.729193 3.345738 4.853779 4.246147 2.133525 34 H 4.077085 4.769213 5.746980 0.978850 3.236692 35 H 2.858964 2.265118 6.244410 3.361210 4.105459 36 H 2.451048 7.214461 10.600102 6.001618 6.793132 37 H 4.426896 8.677719 11.295116 6.499831 7.203004 38 H 6.776659 10.749622 12.580383 7.893314 8.701943 39 H 7.115664 9.692827 9.658083 5.724969 7.416983 40 H 4.911207 7.321485 7.914939 3.567267 5.593056 41 H 6.561665 4.514848 2.592999 2.248546 3.694387 42 H 8.887281 4.508544 2.599758 5.991414 6.008525 43 H 7.368518 2.559790 4.514131 5.766997 5.365277 44 H 4.108715 2.313053 6.128137 3.364916 2.072396 45 H 3.472754 3.844692 6.735625 2.717704 2.046491 46 H 4.221840 4.646607 5.538210 2.604089 5.144195 47 H 3.518538 4.379310 6.626867 3.933270 5.938440 48 H 4.646063 3.475189 4.927551 3.337893 5.216115 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428671 6.389669 0.000000 9 N 9.081724 11.159590 7.616891 0.000000 10 C 1.321598 1.358164 5.709036 9.847515 0.000000 11 C 2.203397 1.322046 5.621567 11.239007 2.086615 12 C 2.430500 3.595007 3.343634 9.958967 3.466765 13 C 3.268440 4.342374 2.936232 9.932568 4.233660 14 C 4.599307 5.839092 2.466974 10.019211 5.691045 15 C 5.704441 6.833317 3.156329 10.327287 6.707235 16 C 4.710475 6.397716 1.304290 8.879953 5.968034 17 C 5.996140 8.001303 2.305012 7.760185 7.316607 18 C 5.206869 7.320619 1.376171 6.856121 6.511078 19 C 8.152247 10.289603 6.471217 1.163350 9.004933 20 C 5.574351 7.804108 2.454857 5.389468 6.796827 21 C 6.461369 8.718353 3.724412 4.831537 7.647347 22 C 7.174233 9.428693 4.867732 3.509043 8.249718 23 C 7.105848 9.309491 5.075063 2.592283 8.080128 24 C 6.307338 8.456507 4.238822 3.509303 7.275939 25 C 5.491207 7.665096 2.858260 4.832205 6.594051 26 C 3.957200 4.230316 4.394356 11.253174 4.541243 27 C 4.285948 4.257661 5.157055 11.402377 4.592372 28 C 5.350061 4.781164 6.511976 12.711335 5.402348 29 C 6.050701 5.253989 7.185975 13.809656 6.094417 30 C 5.822866 5.227434 6.663072 13.695304 6.055177 31 C 4.846007 4.735326 5.331353 12.482860 5.328979 32 H 2.100625 2.150666 6.334720 9.547784 1.081667 33 H 3.230928 2.150416 6.103816 12.181875 3.146738 34 H 3.243109 4.991757 1.871848 8.084179 4.357722 35 H 5.084458 6.085146 3.317763 10.924887 6.118963 36 H 6.860069 8.892981 3.349007 7.722102 8.169889 37 H 6.823512 9.041566 4.066007 5.637484 8.039312 38 H 7.994591 10.235021 5.828123 3.490093 9.041250 39 H 6.579926 8.606250 4.881067 3.490953 7.420806 40 H 5.109704 7.161958 2.511450 5.648263 6.180030 41 H 4.072218 4.329049 4.902320 10.586743 4.387560 42 H 6.987847 5.959520 8.262292 14.807529 6.901845 43 H 6.627979 5.917315 7.425744 14.614053 6.839253 44 H 3.262675 3.967540 4.052633 10.891570 4.125049 45 H 2.527348 4.201093 2.745518 9.134497 3.762615 46 H 5.591154 6.853122 2.959129 9.580195 6.575815 47 H 6.617724 7.836887 3.472849 10.541532 7.685004 48 H 6.028969 6.810029 4.157517 11.270944 6.880152 11 12 13 14 15 11 C 0.000000 12 C 2.515771 0.000000 13 C 3.324613 1.554222 0.000000 14 C 4.741727 2.544916 1.562860 0.000000 15 C 5.811134 3.913761 2.553552 1.532997 0.000000 16 C 5.413850 2.953155 2.505731 1.501884 2.481028 17 C 7.162731 4.732642 4.781305 3.914689 4.691836 18 C 6.619502 4.331709 4.226565 3.661956 4.345263 19 C 10.280801 8.883315 8.850640 8.888966 9.227991 20 C 7.321053 5.299352 5.225552 4.916098 5.463665 21 C 8.295341 6.323330 6.462111 6.129651 6.763728 22 C 9.166620 7.399347 7.522801 7.323879 7.871944 23 C 9.169365 7.597785 7.555069 7.514601 7.902863 24 C 8.297943 6.772597 6.532876 6.569563 6.831076 25 C 7.331658 5.582466 5.284242 5.209774 5.523478 26 C 3.187085 2.502827 1.520208 2.534755 3.001389 27 C 3.557518 3.558767 2.529382 3.631768 3.688123 28 C 4.185424 4.691581 3.804259 4.784190 4.697673 29 C 4.494127 5.048809 4.347020 5.135727 5.138160 30 C 4.200508 4.366726 3.844402 4.425717 4.666243 31 C 3.551867 3.092124 2.557076 3.118734 3.625089 32 H 3.131246 4.454038 5.157542 6.595831 7.552596 33 H 1.080664 2.847597 3.526522 4.801365 5.821335 34 H 4.364743 2.663510 1.921354 2.472135 3.048943 35 H 4.863024 2.745063 2.170143 1.093044 2.158205 36 H 8.081088 5.685939 5.840126 4.953267 5.697652 37 H 8.534835 6.468586 6.753674 6.299222 7.052475 38 H 9.998049 8.254014 8.482721 8.257842 8.857733 39 H 8.554646 7.242228 6.880372 7.045074 7.164543 40 H 6.798169 5.117202 4.578725 4.582191 4.735984 41 H 3.863772 3.802598 2.722959 3.875161 3.838173 42 H 5.318132 6.093956 5.431341 6.189486 6.109494 43 H 4.863879 5.049453 4.694523 5.099557 5.379638 44 H 2.727867 1.090508 2.193507 2.811138 4.225810 45 H 3.309895 1.091115 2.181702 2.753214 4.188191 46 H 5.988416 4.210902 2.772399 2.166508 1.092399 47 H 6.772867 4.711506 3.507575 2.172276 1.092945 48 H 5.768973 4.233588 2.815855 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726416 6.610154 5.692776 0.000000 20 C 3.590448 2.535615 1.466761 4.226118 0.000000 21 C 4.716930 3.032159 2.500745 3.716796 1.403202 22 C 5.971901 4.410158 3.771767 2.451250 2.424116 23 C 6.314502 5.205640 4.263852 1.428932 2.797186 24 C 5.532191 4.942880 3.760029 2.451195 2.424734 25 C 4.148584 3.760439 2.481919 3.717147 1.402993 26 C 3.850544 6.217397 5.715599 10.202034 6.705089 27 C 4.868773 7.214293 6.515894 10.419010 7.308430 28 C 6.129090 8.515550 7.875195 11.751060 8.693013 29 C 6.577131 8.977060 8.523961 12.809244 9.494925 30 C 5.864792 8.201908 7.933824 12.641621 9.044846 31 C 4.514013 6.830178 6.574585 11.406408 7.713090 32 H 6.758715 7.926879 7.031305 8.800947 7.105718 33 H 5.676862 7.564053 7.156357 11.193140 8.008731 34 H 2.412580 4.131549 3.108344 7.020825 3.706417 35 H 2.121051 4.272452 4.332268 9.781110 5.694181 36 H 3.491442 1.081058 2.215522 6.611646 2.942265 37 H 4.824480 2.746879 2.727973 4.584402 2.163215 38 H 6.862377 5.077625 4.648240 2.673125 3.409001 39 H 6.175215 5.882385 4.631249 2.673440 3.409764 40 H 3.766963 4.026883 2.681387 4.593311 2.152999 41 H 4.889191 7.110242 6.236238 9.646787 6.839686 42 H 7.644923 10.048578 9.603925 13.824364 10.567540 43 H 6.510092 8.765732 8.639059 13.542078 9.826075 44 H 3.359279 5.080066 4.953187 9.799767 6.063418 45 H 2.559115 3.872554 3.486214 8.044695 4.415631 46 H 2.756284 4.797752 4.168790 8.517908 5.050192 47 H 2.702930 4.532660 4.420974 9.432970 5.596819 48 H 3.435155 5.726837 5.396879 10.189251 6.502774 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411228 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967983 8.999647 8.949175 7.849383 6.649525 27 C 8.626954 9.520552 9.268555 8.057349 6.989100 28 C 10.013252 10.904854 10.627427 9.395433 8.354281 29 C 10.780193 11.772931 11.622211 10.443997 9.319453 30 C 10.267468 11.363569 11.376842 10.291304 9.073636 31 C 8.911905 10.034657 10.110750 9.076575 7.823966 32 H 7.865403 8.297438 8.020976 7.270808 6.783062 33 H 9.012772 9.970628 10.030391 9.139839 8.091154 34 H 5.029810 5.920532 5.767949 4.661173 3.470783 35 H 6.797960 8.064103 8.383658 7.524501 6.151327 36 H 2.940041 4.261535 5.278862 5.290433 4.290541 37 H 1.085433 2.135515 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878755 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144949 1.084694 41 H 8.174260 8.951527 8.567817 7.305551 6.341026 42 H 11.858759 12.839036 12.658811 11.460786 10.359797 43 H 11.003324 12.152304 12.248384 11.207896 9.956658 44 H 7.008998 8.164333 8.484998 7.726772 6.498029 45 H 5.334394 6.431924 6.740067 6.042495 4.861848 46 H 6.414692 7.393626 7.255643 6.089199 4.861877 47 H 6.811097 7.960420 8.092336 7.110073 5.798253 48 H 7.818068 8.910434 8.888895 7.764426 6.488268 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507296 5.412225 6.187545 6.972845 7.047370 33 H 3.029395 3.508775 3.876226 3.858895 3.416966 34 H 3.192586 3.612350 4.998959 5.878807 5.632094 35 H 2.761867 4.048080 5.009123 5.062322 4.101982 36 H 7.271816 8.289961 9.586954 10.019028 9.199575 37 H 8.272375 9.073393 10.446778 11.099642 10.461957 38 H 9.975269 10.539598 11.924890 12.764248 12.310589 39 H 8.075243 8.096811 9.378964 10.520009 10.510146 40 H 5.840281 6.067365 7.410390 8.422116 8.265124 41 H 2.147221 1.082981 2.149436 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383489 2.165421 1.084906 44 H 2.739431 3.977598 4.907967 4.960373 4.030946 45 H 3.453173 4.465099 5.683947 6.108621 5.413810 46 H 3.330032 3.685486 4.786074 5.491230 5.257722 47 H 4.009205 4.748952 5.679606 6.002461 5.433544 48 H 2.665091 3.207622 3.966937 4.283528 3.885933 31 32 33 34 35 31 C 0.000000 32 H 6.363730 0.000000 33 H 2.966030 4.162851 0.000000 34 H 4.428285 4.985623 4.936296 0.000000 35 H 2.822195 7.099961 4.713786 3.478326 0.000000 36 H 7.829356 8.731977 8.488236 5.171441 5.219357 37 H 9.082504 8.325785 9.186883 5.558695 6.815446 38 H 10.966886 9.046345 10.806842 6.942794 8.936768 39 H 9.374278 7.323915 9.421120 4.961526 8.060667 40 H 7.073763 6.435750 7.515786 2.703031 5.604241 41 H 3.371248 5.057617 4.094049 3.176230 4.531426 42 H 3.392061 7.729943 4.620947 6.934222 6.071508 43 H 2.137773 7.851811 3.940328 6.552802 4.572823 44 H 2.797358 5.163322 2.684258 3.641853 2.564915 45 H 4.096417 4.613591 3.793029 2.552822 3.055636 46 H 4.260104 7.310225 6.158650 2.615573 3.063796 47 H 4.433335 8.529888 6.745862 3.862378 2.517328 48 H 3.079621 7.765001 5.621525 3.717259 2.482363 36 37 38 39 40 36 H 0.000000 37 H 2.324841 0.000000 38 H 4.726960 2.462524 0.000000 39 H 6.304212 4.963924 4.307899 0.000000 40 H 4.757364 4.302272 4.962781 2.477741 0.000000 41 H 8.185447 8.732006 9.991587 7.243197 5.377426 42 H 11.087161 12.184165 13.834835 11.494564 9.442834 43 H 9.714938 11.114612 13.068622 11.478511 9.188227 44 H 5.965975 7.011604 8.965298 8.253392 6.074671 45 H 4.771312 5.428342 7.243982 6.627370 4.575198 46 H 5.813989 6.860846 8.424720 6.308656 3.967749 47 H 5.432684 7.011831 8.900463 7.515362 5.117016 48 H 6.732074 8.111632 9.907423 8.018043 5.634608 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465627 5.956987 4.509842 0.000000 45 H 4.539660 7.164248 6.067673 1.773165 0.000000 46 H 3.523834 6.455143 6.092754 4.758795 4.400551 47 H 4.916974 6.925706 6.014405 4.911379 4.844924 48 H 3.563083 5.188411 4.586175 4.420201 4.745671 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327057 0.0737501 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8658926287 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8114861807 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= -0.000021 -0.000006 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 628. 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 4.00D-15 for 628. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3368 640. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000158 -0.000003064 -0.000001883 2 9 -0.000000427 -0.000001628 -0.000000954 3 9 0.000002189 0.000002624 0.000001238 4 8 0.000000630 0.000000762 0.000000174 5 7 -0.000002168 0.000000841 0.000000684 6 7 -0.000002024 0.000001414 0.000001311 7 7 -0.000002855 0.000002098 0.000001843 8 7 0.000000340 -0.000000855 -0.000000658 9 7 0.000000060 0.000002012 0.000001166 10 6 -0.000002697 0.000002268 0.000002059 11 6 -0.000002418 0.000001158 0.000001267 12 6 -0.000001497 -0.000000564 -0.000000046 13 6 0.000000267 -0.000000045 -0.000000186 14 6 0.000000722 -0.000001383 -0.000000891 15 6 0.000002337 -0.000001016 -0.000001027 16 6 0.000000343 -0.000001641 -0.000001172 17 6 -0.000000486 -0.000002476 -0.000001623 18 6 0.000000059 -0.000001424 -0.000000832 19 6 0.000000184 0.000001363 0.000000932 20 6 0.000000054 -0.000000703 -0.000000307 21 6 -0.000000714 -0.000001001 -0.000000677 22 6 -0.000000453 -0.000000478 -0.000000182 23 6 -0.000000091 0.000000774 0.000000473 24 6 0.000000772 0.000001095 0.000000585 25 6 0.000000771 0.000000359 0.000000137 26 6 0.000000441 0.000000197 0.000000083 27 6 0.000001289 0.000001260 0.000000509 28 6 0.000001309 0.000001577 0.000000930 29 6 0.000001164 0.000000882 0.000000280 30 6 0.000000541 -0.000000240 -0.000000267 31 6 0.000000002 -0.000000515 -0.000000254 32 1 -0.000002997 0.000003079 0.000002461 33 1 -0.000002300 0.000000699 0.000000864 34 1 0.000000596 0.000000333 0.000000359 35 1 0.000000321 -0.000001960 -0.000001346 36 1 -0.000000624 -0.000003168 -0.000001850 37 1 -0.000001304 -0.000001851 -0.000000970 38 1 -0.000001222 -0.000000670 -0.000000218 39 1 0.000001362 0.000001915 0.000001002 40 1 0.000001309 0.000000715 0.000000178 41 1 0.000001441 0.000001847 0.000000911 42 1 0.000001351 0.000001141 0.000000505 43 1 0.000000135 -0.000000818 -0.000000548 44 1 -0.000001850 -0.000000984 -0.000000427 45 1 -0.000001716 -0.000000560 -0.000000034 46 1 0.000002702 -0.000000438 -0.000000769 47 1 0.000002707 -0.000001970 -0.000001737 48 1 0.000002601 -0.000000963 -0.000001093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003168 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 0.000000210 RMS 0.000000047 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= -5.68D-11 DEPred=-9.88D-12 R= 5.75D+00 Trust test= 5.75D+00 RLast= 7.71D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00233 0.00303 0.00324 0.00462 0.00684 Eigenvalues --- 0.00876 0.00970 0.01524 0.01627 0.01658 Eigenvalues --- 0.01812 0.01905 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02181 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02291 0.02326 0.02435 Eigenvalues --- 0.02495 0.02650 0.03006 0.03396 0.04687 Eigenvalues --- 0.04814 0.04906 0.05259 0.05529 0.05571 Eigenvalues --- 0.05639 0.06064 0.06228 0.06723 0.07274 Eigenvalues --- 0.07365 0.08481 0.08500 0.09374 0.12749 Eigenvalues --- 0.15206 0.15714 0.15835 0.15927 0.15990 Eigenvalues --- 0.15999 0.16002 0.16005 0.16009 0.16022 Eigenvalues --- 0.16047 0.16105 0.16203 0.17067 0.18593 Eigenvalues --- 0.19302 0.20746 0.21405 0.22014 0.22183 Eigenvalues --- 0.22618 0.22976 0.23425 0.23785 0.23991 Eigenvalues --- 0.24430 0.24744 0.24966 0.25002 0.25108 Eigenvalues --- 0.25281 0.25528 0.25835 0.26084 0.27811 Eigenvalues --- 0.28028 0.29324 0.29850 0.30334 0.30664 Eigenvalues --- 0.32013 0.33799 0.34392 0.34466 0.34599 Eigenvalues --- 0.34611 0.34845 0.34908 0.34993 0.35306 Eigenvalues --- 0.35368 0.35391 0.35429 0.35433 0.35463 Eigenvalues --- 0.35660 0.35922 0.36093 0.36820 0.37252 Eigenvalues --- 0.41135 0.41481 0.42190 0.42308 0.42953 Eigenvalues --- 0.43146 0.43797 0.45378 0.46381 0.46578 Eigenvalues --- 0.46822 0.47028 0.47242 0.47396 0.47812 Eigenvalues --- 0.48297 0.48774 0.49602 0.51921 0.52303 Eigenvalues --- 0.53602 0.54253 0.55238 0.56318 0.59532 Eigenvalues --- 0.64044 0.67635 1.25984 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-3.71341511D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33246413D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002421 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 -0.00000 0.00000 -0.00000 -0.00000 3.27922 R2 3.24077 -0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R4 2.54428 0.00000 0.00000 0.00000 0.00000 2.54429 R5 2.65515 0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.84976 0.00000 0.00000 0.00000 0.00000 1.84976 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54119 -0.00000 0.00000 -0.00000 -0.00000 2.54119 R9 2.72580 0.00000 0.00000 0.00000 0.00000 2.72580 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49830 -0.00000 0.00000 -0.00000 -0.00000 2.49830 R13 2.46475 -0.00000 0.00000 0.00000 0.00000 2.46475 R14 2.60059 0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06555 0.00000 0.00000 -0.00000 -0.00000 2.06555 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70029 0.00000 0.00000 0.00000 0.00000 2.70029 R33 2.65167 -0.00000 0.00000 -0.00000 -0.00000 2.65167 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65140 -0.00000 0.00000 -0.00000 -0.00000 2.65140 R38 2.05055 -0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64971 -0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 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 1.56443 0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85047 0.00000 0.00000 0.00000 0.00000 1.85047 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11243 0.00000 0.00000 0.00000 0.00000 2.11243 A5 2.25108 -0.00000 0.00000 -0.00000 -0.00000 2.25108 A6 1.78642 0.00000 0.00000 0.00000 0.00000 1.78642 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96125 0.00000 0.00000 -0.00000 -0.00000 1.96125 A9 2.01067 -0.00000 0.00000 -0.00000 -0.00000 2.01067 A10 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15103 -0.00000 0.00000 -0.00000 -0.00000 2.15103 A12 1.92756 0.00000 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 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90267 -0.00000 0.00000 -0.00000 -0.00000 1.90267 A17 1.86640 -0.00000 0.00000 0.00000 0.00000 1.86640 A18 1.93475 -0.00000 0.00000 -0.00000 -0.00000 1.93475 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89779 0.00000 0.00000 0.00000 0.00000 1.89779 A21 1.91674 0.00000 0.00000 0.00000 0.00000 1.91674 A22 1.93029 0.00000 0.00000 -0.00000 -0.00000 1.93029 A23 1.87349 -0.00000 0.00000 0.00000 0.00000 1.87349 A24 1.91044 -0.00000 0.00000 -0.00000 -0.00000 1.91044 A25 1.90219 -0.00000 0.00000 -0.00000 -0.00000 1.90219 A26 1.93023 0.00000 0.00000 0.00000 0.00000 1.93024 A27 1.93973 0.00000 0.00000 -0.00000 -0.00000 1.93973 A28 1.91418 -0.00000 0.00000 -0.00000 -0.00000 1.91418 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91405 0.00000 0.00000 0.00000 0.00000 1.91406 A31 1.90935 0.00000 0.00000 0.00000 0.00000 1.90935 A32 1.89582 -0.00000 0.00000 0.00000 0.00000 1.89583 A33 1.92139 0.00000 0.00000 0.00000 0.00000 1.92139 A34 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A35 1.92829 -0.00000 0.00000 -0.00000 -0.00000 1.92829 A36 1.89764 -0.00000 0.00000 -0.00000 -0.00000 1.89764 A37 1.89452 -0.00000 0.00000 -0.00000 -0.00000 1.89452 A38 1.89240 -0.00000 0.00000 -0.00000 -0.00000 1.89240 A39 1.98203 -0.00000 0.00000 -0.00000 -0.00000 1.98203 A40 2.15581 0.00000 0.00000 0.00000 0.00000 2.15582 A41 2.14534 -0.00000 0.00000 -0.00000 -0.00000 2.14534 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10815 0.00000 0.00000 0.00000 0.00000 2.10815 A44 2.24822 -0.00000 0.00000 -0.00000 -0.00000 2.24822 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08372 0.00000 0.00000 -0.00000 -0.00000 2.08372 A47 2.20895 0.00000 0.00000 -0.00000 -0.00000 2.20894 A48 2.11562 0.00000 0.00000 -0.00000 -0.00000 2.11562 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07813 0.00000 0.00000 0.00000 0.00000 2.07813 A51 2.10696 -0.00000 0.00000 -0.00000 -0.00000 2.10696 A52 2.09791 -0.00000 0.00000 -0.00000 -0.00000 2.09791 A53 2.07814 0.00000 0.00000 0.00000 0.00000 2.07814 A54 2.08860 0.00000 0.00000 -0.00000 -0.00000 2.08860 A55 2.10152 -0.00000 0.00000 -0.00000 -0.00000 2.10152 A56 2.09302 -0.00000 0.00000 0.00000 0.00000 2.09302 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09348 -0.00000 0.00000 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3.13079 -0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.360196D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995440 7.984302 6.706315 2 9 0 -2.014303 10.796734 2.824210 3 9 0 2.463738 9.476360 0.054278 4 8 0 1.049215 8.394196 4.507368 5 7 0 1.083033 11.160037 5.095511 6 7 0 2.108695 10.875576 5.924545 7 7 0 2.700855 12.490053 4.453928 8 7 0 -0.529431 7.361496 6.476603 9 7 0 3.814984 4.264225 11.912592 10 6 0 3.051099 11.699994 5.501661 11 6 0 1.454062 12.115000 4.224475 12 6 0 -0.144469 10.404108 5.144607 13 6 0 -0.084089 9.167661 4.204842 14 6 0 -1.387652 8.322017 4.372604 15 6 0 -1.376623 7.099753 3.447387 16 6 0 -1.519682 7.874237 5.800089 17 6 0 -2.201414 7.296723 8.061960 18 6 0 -0.888167 7.035721 7.764634 19 6 0 3.016085 4.736449 11.211059 20 6 0 0.111762 6.450624 8.664182 21 6 0 -0.089853 6.417310 10.052425 22 6 0 0.857272 5.852854 10.892012 23 6 0 2.034527 5.316017 10.349379 24 6 0 2.251846 5.351021 8.964597 25 6 0 1.295142 5.914786 8.134201 26 6 0 0.062858 9.644520 2.768860 27 6 0 1.203650 9.323510 2.033388 28 6 0 1.350571 9.800495 0.738770 29 6 0 0.394178 10.599686 0.128428 30 6 0 -0.749345 10.926287 0.851620 31 6 0 -0.894016 10.448220 2.145030 32 1 0 4.024362 11.736139 5.972252 33 1 0 0.792779 12.501747 3.462264 34 1 0 0.850016 7.941964 5.352326 35 1 0 -2.242498 8.956741 4.125401 36 1 0 -2.739545 7.104417 8.979631 37 1 0 -0.985670 6.851881 10.484658 38 1 0 0.697494 5.832424 11.965097 39 1 0 3.163808 4.934623 8.549071 40 1 0 1.454551 5.937031 7.061514 41 1 0 1.972609 8.706131 2.481042 42 1 0 0.543388 10.955660 -0.885227 43 1 0 -1.529823 11.547838 0.425535 44 1 0 -0.974928 11.057088 4.874121 45 1 0 -0.276427 10.078951 6.177754 46 1 0 -0.498367 6.482902 3.651090 47 1 0 -2.273725 6.494756 3.601387 48 1 0 -1.346467 7.412747 2.400484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893172 0.000000 3 F 8.733754 5.428514 0.000000 4 O 4.621971 4.241504 4.796036 0.000000 5 N 5.414234 3.858016 5.491370 2.827885 0.000000 6 N 5.918008 5.159206 6.045155 3.047644 1.349147 7 N 7.604131 5.268399 5.338116 4.416652 2.190415 8 N 2.553793 5.229310 7.394455 2.726991 4.351594 9 N 9.344848 12.619546 13.023511 8.918715 10.074144 10 C 7.198485 5.800252 5.912996 3.990546 2.080815 11 C 6.558984 3.965870 5.037103 3.753440 1.344738 12 C 4.052459 3.005773 5.794386 2.422954 1.442430 13 C 4.016674 2.878498 4.879948 1.405044 2.474880 14 C 2.853987 2.985706 5.900309 2.441658 3.831611 15 C 3.744810 3.802980 5.648878 2.946835 5.025150 16 C 1.735287 4.200178 7.172781 2.922451 4.250534 17 C 1.714940 6.302310 9.520369 4.940260 5.874744 18 C 2.541740 6.310403 8.754518 4.026002 5.293376 19 C 8.184113 11.505264 12.134480 7.885884 9.077395 20 C 3.979965 7.583806 9.424294 4.683524 5.988102 21 C 4.700463 8.667753 10.762972 5.996100 6.959893 22 C 6.075074 9.888241 11.539801 6.874514 7.862352 23 C 6.759603 10.151820 11.112236 6.676460 7.915873 24 C 6.290311 9.249874 9.821258 5.529387 7.076766 25 C 4.973012 7.936110 8.907052 4.400213 6.065582 26 C 5.254813 2.375976 3.627872 2.357673 2.958184 27 C 6.423556 3.626433 2.351183 2.647272 3.572671 28 C 7.602497 4.082148 1.346378 4.033711 4.571775 29 C 7.848461 3.620339 2.355936 4.946551 5.045832 30 C 6.926591 2.346916 3.614131 4.796957 4.628483 31 C 5.593942 1.355652 4.073115 3.684536 3.622257 32 H 7.993294 6.874455 6.524153 4.708075 3.122816 33 H 6.729174 3.345727 4.853807 4.246172 2.133525 34 H 4.077083 4.769214 5.746980 0.978850 3.236703 35 H 2.858964 2.265115 6.244414 3.361210 4.105458 36 H 2.451050 7.214456 10.600103 6.001614 6.793125 37 H 4.426898 8.677696 11.295093 6.499807 7.202961 38 H 6.776661 10.749606 12.580361 7.893295 8.701914 39 H 7.115661 9.692843 9.658104 5.724990 7.417040 40 H 4.911202 7.321503 7.914965 3.567299 5.593120 41 H 6.561667 4.514848 2.592999 2.248545 3.694380 42 H 8.887281 4.508544 2.599758 5.991413 6.008511 43 H 7.368515 2.559790 4.514131 5.766997 5.365266 44 H 4.108700 2.313054 6.128133 3.364916 2.072395 45 H 3.472746 3.844695 6.735620 2.717705 2.046492 46 H 4.221845 4.646606 5.538223 2.604087 5.144198 47 H 3.518550 4.379306 6.626877 3.933269 5.938441 48 H 4.646070 3.475187 4.927560 3.337888 5.216113 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428682 6.389683 0.000000 9 N 9.081745 11.159623 7.616889 0.000000 10 C 1.321598 1.358164 5.709051 9.847548 0.000000 11 C 2.203397 1.322046 5.621577 11.239029 2.086615 12 C 2.430501 3.595007 3.343635 9.958969 3.466766 13 C 3.268433 4.342378 2.936232 9.932566 4.233657 14 C 4.599307 5.839095 2.466973 10.019208 5.691046 15 C 5.704436 6.833322 3.156326 10.327280 6.707234 16 C 4.710482 6.397721 1.304290 8.879951 5.968041 17 C 5.996146 8.001301 2.305012 7.760184 7.316612 18 C 5.206879 7.320627 1.376171 6.856120 6.511090 19 C 8.152267 10.289634 6.471215 1.163350 9.004965 20 C 5.574365 7.804124 2.454857 5.389467 6.796847 21 C 6.461357 8.718338 3.724409 4.831537 7.647337 22 C 7.174226 9.428686 4.867729 3.509044 8.249715 23 C 7.105867 9.309518 5.075062 2.592283 8.080157 24 C 6.307385 8.456566 4.238823 3.509302 7.276000 25 C 5.491255 7.665153 2.858263 4.832204 6.594109 26 C 3.957183 4.230312 4.394356 11.253171 4.541229 27 C 4.285921 4.257655 5.157056 11.402373 4.592348 28 C 5.350030 4.781150 6.511977 12.711330 5.402317 29 C 6.050674 5.253969 7.185976 13.809652 6.094386 30 C 5.822845 5.227414 6.663072 13.695301 6.055153 31 C 4.845992 4.735313 5.331352 12.482858 5.328963 32 H 2.100625 2.150666 6.334737 9.547826 1.081667 33 H 3.230928 2.150416 6.103823 12.181894 3.146738 34 H 3.243113 4.991777 1.871848 8.084176 4.357735 35 H 5.084459 6.085142 3.317764 10.924886 6.118962 36 H 6.860074 8.892975 3.349006 7.722099 8.169893 37 H 6.823477 9.041523 4.066001 5.637485 8.039275 38 H 7.994569 10.234995 5.828119 3.490093 9.041229 39 H 6.579993 8.606337 4.881070 3.490951 7.420892 40 H 5.109777 7.162044 2.511455 5.648263 6.180117 41 H 4.072189 4.329051 4.902321 10.586738 4.387539 42 H 6.987818 5.959497 8.262293 14.807525 6.901811 43 H 6.627961 5.917293 7.425744 14.614050 6.839229 44 H 3.262678 3.967535 4.052631 10.891571 4.125049 45 H 2.527356 4.201094 2.745521 9.134498 3.762619 46 H 5.591149 6.853133 2.959124 9.580184 6.575817 47 H 6.617722 7.836891 3.472847 10.541526 7.685004 48 H 6.028958 6.810029 4.157514 11.270935 6.880144 11 12 13 14 15 11 C 0.000000 12 C 2.515770 0.000000 13 C 3.324621 1.554222 0.000000 14 C 4.741730 2.544915 1.562861 0.000000 15 C 5.811140 3.913760 2.553551 1.532996 0.000000 16 C 5.413852 2.953153 2.505731 1.501884 2.481028 17 C 7.162723 4.732633 4.781301 3.914689 4.691840 18 C 6.619505 4.331704 4.226562 3.661955 4.345263 19 C 10.280822 8.883316 8.850638 8.888963 9.227984 20 C 7.321061 5.299350 5.225550 4.916097 5.463663 21 C 8.295321 6.323308 6.462097 6.129646 6.763729 22 C 9.166607 7.399329 7.522789 7.323874 7.871943 23 C 9.169382 7.597786 7.555067 7.514598 7.902857 24 C 8.297989 6.772617 6.532886 6.569563 6.831065 25 C 7.331703 5.582487 5.284254 5.209776 5.523468 26 C 3.187089 2.502825 1.520208 2.534756 3.001391 27 C 3.557525 3.558764 2.529382 3.631772 3.688129 28 C 4.185425 4.691577 3.804258 4.784194 4.697680 29 C 4.494121 5.048806 4.347020 5.135730 5.138167 30 C 4.200498 4.366724 3.844402 4.425718 4.666246 31 C 3.551861 3.092123 2.557076 3.118734 3.625090 32 H 3.131246 4.454039 5.157537 6.595832 7.552593 33 H 1.080664 2.847596 3.526535 4.801369 5.821346 34 H 4.364762 2.663513 1.921355 2.472135 3.048940 35 H 4.863021 2.745063 2.170144 1.093044 2.158205 36 H 8.081076 5.685929 5.840122 4.953268 5.697658 37 H 8.534788 6.468545 6.753649 6.299214 7.052479 38 H 9.998019 8.253986 8.482702 8.257836 8.857735 39 H 8.554717 7.242261 6.880390 7.045077 7.164529 40 H 6.798242 5.117243 4.578751 4.582196 4.735967 41 H 3.863785 3.802594 2.722958 3.875165 3.838180 42 H 5.318124 6.093952 5.431341 6.189489 6.109501 43 H 4.863865 5.049452 4.694523 5.099557 5.379640 44 H 2.727859 1.090508 2.193505 2.811134 4.225805 45 H 3.309892 1.091115 2.181703 2.753218 4.188193 46 H 5.988429 4.210902 2.772399 2.166508 1.092399 47 H 6.772871 4.711506 3.507575 2.172276 1.092945 48 H 5.768977 4.233586 2.815853 2.172032 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726415 6.610153 5.692775 0.000000 20 C 3.590448 2.535614 1.466761 4.226117 0.000000 21 C 4.716927 3.032162 2.500745 3.716797 1.403202 22 C 5.971899 4.410160 3.771767 2.451249 2.424116 23 C 6.314501 5.205639 4.263852 1.428933 2.797185 24 C 5.532192 4.942877 3.760028 2.451194 2.424733 25 C 4.148585 3.760435 2.481918 3.717147 1.402993 26 C 3.850544 6.217394 5.715596 10.202031 6.705087 27 C 4.868775 7.214292 6.515893 10.419006 7.308429 28 C 6.129092 8.515550 7.875194 11.751057 8.693011 29 C 6.577133 8.977059 8.523960 12.809241 9.494924 30 C 5.864791 8.201905 7.933822 12.641619 9.044844 31 C 4.514012 6.830175 6.574582 11.406406 7.713087 32 H 6.758724 7.926889 7.031323 8.800987 7.105744 33 H 5.676861 7.564038 7.156354 11.193157 8.008735 34 H 2.412581 4.131547 3.108342 7.020822 3.706415 35 H 2.121051 4.272452 4.332268 9.781109 5.694181 36 H 3.491443 1.081058 2.215521 6.611643 2.942262 37 H 4.824475 2.746885 2.727972 4.584403 2.163214 38 H 6.862374 5.077628 4.648240 2.673125 3.409001 39 H 6.175217 5.882380 4.631248 2.673439 3.409764 40 H 3.766965 4.026876 2.681386 4.593311 2.152999 41 H 4.889194 7.110242 6.236238 9.646783 6.839685 42 H 7.644925 10.048577 9.603924 13.824361 10.567538 43 H 6.510091 8.765729 8.639056 13.542076 9.826073 44 H 3.359273 5.080052 4.953179 9.799768 6.063413 45 H 2.559117 3.872545 3.486211 8.044695 4.415629 46 H 2.756283 4.797755 4.168789 8.517899 5.050187 47 H 2.702932 4.532670 4.420977 9.432966 5.596820 48 H 3.435155 5.726841 5.396878 10.189242 6.502771 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411227 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967969 8.999635 8.949172 7.849392 6.649536 27 C 8.626940 9.520538 9.268552 8.057359 6.989112 28 C 10.013238 10.904840 10.627424 9.395442 8.354292 29 C 10.780179 11.772918 11.622209 10.444007 9.319464 30 C 10.267454 11.363556 11.376840 10.291313 9.073646 31 C 8.911891 10.034645 10.110747 9.076584 7.823976 32 H 7.865399 8.297441 8.021013 7.270878 6.783127 33 H 9.012748 9.970612 10.030404 9.139881 8.091194 34 H 5.029797 5.920520 5.767946 4.661182 3.470795 35 H 6.797956 8.064100 8.383657 7.524504 6.151330 36 H 2.940046 4.261538 5.278859 5.290426 4.290533 37 H 1.085433 2.135516 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144950 1.084695 41 H 8.174246 8.951513 8.567814 7.305561 6.341039 42 H 11.858745 12.839023 12.658808 11.460795 10.359808 43 H 11.003310 12.152292 12.248382 11.207905 9.956668 44 H 7.008975 8.164314 8.484996 7.726788 6.498047 45 H 5.334370 6.431905 6.740067 6.042514 4.861871 46 H 6.414692 7.393623 7.255635 6.089185 4.861863 47 H 6.811108 7.960427 8.092333 7.110059 5.798239 48 H 7.818067 8.910431 8.888887 7.764415 6.488258 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507277 5.412194 6.187505 6.972807 7.047340 33 H 3.029412 3.508802 3.876251 3.858909 3.416969 34 H 3.192587 3.612350 4.998959 5.878807 5.632094 35 H 2.761867 4.048082 5.009125 5.062324 4.101982 36 H 7.271813 8.289961 9.586953 10.019027 9.199573 37 H 8.272350 9.073369 10.446754 11.099617 10.461933 38 H 9.975250 10.539578 11.924869 12.764228 12.310570 39 H 8.075262 8.096831 9.378984 10.520029 10.510164 40 H 5.840306 6.067392 7.410416 8.422139 8.265145 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383488 2.165420 1.084906 44 H 2.739429 3.977595 4.907963 4.960370 4.030944 45 H 3.453173 4.465096 5.683943 6.108618 5.413809 46 H 3.330036 3.685496 4.786084 5.491238 5.257727 47 H 4.009207 4.748959 5.679613 6.002466 5.433546 48 H 2.665092 3.207628 3.966945 4.283535 3.885937 31 32 33 34 35 31 C 0.000000 32 H 6.363710 0.000000 33 H 2.966033 4.162851 0.000000 34 H 4.428285 4.985634 4.936318 0.000000 35 H 2.822195 7.099961 4.713780 3.478327 0.000000 36 H 7.829352 8.731987 8.488216 5.171438 5.219359 37 H 9.082480 8.325755 9.186832 5.558674 6.815438 38 H 10.966868 9.046330 10.806809 6.942778 8.936763 39 H 9.374296 7.324013 9.421186 4.961543 8.060672 40 H 7.073784 6.435843 7.515853 2.703062 5.604247 41 H 3.371248 5.057587 4.094081 3.176230 4.531429 42 H 3.392062 7.729900 4.620959 6.934223 6.071509 43 H 2.137773 7.851783 3.940323 6.552803 4.572822 44 H 2.797357 5.163323 2.684245 3.641854 2.564911 45 H 4.096417 4.613598 3.793023 2.552826 3.055641 46 H 4.260107 7.310224 6.158670 2.615569 3.063796 47 H 4.433334 8.529889 6.745869 3.862377 2.517327 48 H 3.079622 7.764989 5.621537 3.717254 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324857 0.000000 38 H 4.726966 2.462526 0.000000 39 H 6.304203 4.963924 4.307898 0.000000 40 H 4.757353 4.302271 4.962781 2.477742 0.000000 41 H 8.185447 8.731983 9.991567 7.243218 5.377456 42 H 11.087161 12.184141 13.834815 11.494584 9.442857 43 H 9.714935 11.114588 13.068603 11.478529 9.188246 44 H 5.965961 7.011562 8.965269 8.253422 6.074705 45 H 4.771302 5.428299 7.243953 6.627403 4.575240 46 H 5.813992 6.860849 8.424720 6.308637 3.967727 47 H 5.432696 7.011850 8.900475 7.515342 5.116989 48 H 6.732080 8.111634 9.907422 8.018030 5.634593 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465624 5.956984 4.509841 0.000000 45 H 4.539656 7.164245 6.067673 1.773165 0.000000 46 H 3.523845 6.455152 6.092757 4.758792 4.400552 47 H 4.916981 6.925712 6.014405 4.911374 4.844928 48 H 3.563088 5.188418 4.586178 4.420198 4.745672 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327058 0.0737501 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8660703961 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8116639230 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= 0.000023 0.000006 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 2933. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 3156 2706. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 2933. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2199 1152. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000311 -0.000002985 -0.000001868 2 9 -0.000000494 -0.000001586 -0.000000933 3 9 0.000002148 0.000002611 0.000001273 4 8 0.000000654 0.000000740 0.000000412 5 7 -0.000001949 0.000000648 0.000000963 6 7 -0.000002395 0.000001523 0.000001199 7 7 -0.000002668 0.000002278 0.000001833 8 7 0.000000333 -0.000000850 -0.000000672 9 7 0.000000162 0.000001942 0.000001269 10 6 -0.000002762 0.000002210 0.000002018 11 6 -0.000002546 0.000000955 0.000001148 12 6 -0.000001323 -0.000000236 0.000000033 13 6 0.000000015 -0.000000166 -0.000000137 14 6 0.000000811 -0.000001208 -0.000000998 15 6 0.000002248 -0.000001184 -0.000001170 16 6 0.000000518 -0.000001743 -0.000001005 17 6 -0.000000334 -0.000002569 -0.000001536 18 6 0.000000086 -0.000001383 -0.000000967 19 6 -0.000000083 0.000001533 0.000000711 20 6 0.000000014 -0.000000655 -0.000000518 21 6 -0.000000689 -0.000001107 -0.000000475 22 6 -0.000000640 -0.000000407 -0.000000147 23 6 0.000000222 0.000000619 0.000000471 24 6 0.000000776 0.000001107 0.000000670 25 6 0.000000807 0.000000434 0.000000125 26 6 0.000000532 0.000000160 -0.000000018 27 6 0.000001107 0.000001244 0.000000668 28 6 0.000001454 0.000001593 0.000000727 29 6 0.000001128 0.000000863 0.000000325 30 6 0.000000401 -0.000000220 -0.000000146 31 6 0.000000207 -0.000000556 -0.000000405 32 1 -0.000002977 0.000003067 0.000002491 33 1 -0.000002285 0.000000728 0.000000816 34 1 0.000000565 0.000000485 0.000000154 35 1 0.000000365 -0.000001988 -0.000001319 36 1 -0.000000747 -0.000003133 -0.000001867 37 1 -0.000001310 -0.000001912 -0.000000956 38 1 -0.000001258 -0.000000693 -0.000000228 39 1 0.000001369 0.000001967 0.000000972 40 1 0.000001346 0.000000714 0.000000233 41 1 0.000001458 0.000001845 0.000000908 42 1 0.000001369 0.000001142 0.000000470 43 1 0.000000157 -0.000000815 -0.000000550 44 1 -0.000001830 -0.000001045 -0.000000279 45 1 -0.000001701 -0.000000641 -0.000000149 46 1 0.000002717 -0.000000426 -0.000000756 47 1 0.000002736 -0.000001927 -0.000001716 48 1 0.000002596 -0.000000970 -0.000001075 ------------------------------------------------------------------- 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 0.000000223 RMS 0.000000045 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= 7.69D-11 DEPred=-1.36D-11 R=-5.65D+00 Trust test=-5.65D+00 RLast= 8.06D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00213 0.00266 0.00315 0.00428 0.00803 Eigenvalues --- 0.00869 0.00968 0.01523 0.01622 0.01657 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02181 0.02193 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02291 0.02327 0.02439 Eigenvalues --- 0.02494 0.02617 0.03008 0.03396 0.04684 Eigenvalues --- 0.04809 0.04900 0.05262 0.05538 0.05581 Eigenvalues --- 0.05639 0.06074 0.06198 0.06749 0.07356 Eigenvalues --- 0.07389 0.08475 0.08520 0.09376 0.12774 Eigenvalues --- 0.15345 0.15752 0.15847 0.15949 0.15991 Eigenvalues --- 0.15999 0.16002 0.16005 0.16010 0.16026 Eigenvalues --- 0.16053 0.16101 0.16246 0.17176 0.18615 Eigenvalues --- 0.19378 0.20677 0.21487 0.22017 0.22131 Eigenvalues --- 0.22570 0.22980 0.23448 0.23785 0.24002 Eigenvalues --- 0.24433 0.24742 0.24965 0.25007 0.25106 Eigenvalues --- 0.25272 0.25520 0.25833 0.26086 0.27935 Eigenvalues --- 0.28011 0.29322 0.29861 0.30340 0.30702 Eigenvalues --- 0.32040 0.33799 0.34395 0.34463 0.34603 Eigenvalues --- 0.34608 0.34852 0.34912 0.35000 0.35308 Eigenvalues --- 0.35369 0.35391 0.35431 0.35435 0.35465 Eigenvalues --- 0.35660 0.35922 0.36100 0.36830 0.37266 Eigenvalues --- 0.40942 0.41480 0.42295 0.42388 0.42981 Eigenvalues --- 0.43111 0.43857 0.45379 0.46460 0.46614 Eigenvalues --- 0.46821 0.47071 0.47260 0.47486 0.47815 Eigenvalues --- 0.48378 0.48848 0.49601 0.52014 0.52434 Eigenvalues --- 0.53894 0.54278 0.55103 0.56300 0.59614 Eigenvalues --- 0.64316 0.67725 1.25956 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-4.37094379D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.12718721D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003737 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 0.00000 0.00000 -0.00000 -0.00000 3.27922 R2 3.24077 0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56181 -0.00000 0.00000 0.00000 0.00000 2.56181 R4 2.54429 0.00000 0.00000 -0.00000 -0.00000 2.54428 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.84976 -0.00000 0.00000 -0.00000 -0.00000 1.84976 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54119 -0.00000 0.00000 0.00000 0.00000 2.54119 R9 2.72580 -0.00000 0.00000 -0.00000 -0.00000 2.72580 R10 2.49746 -0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49830 0.00000 0.00000 0.00000 0.00000 2.49830 R13 2.46475 -0.00000 0.00000 0.00000 0.00000 2.46475 R14 2.60059 -0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 -0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70029 -0.00000 0.00000 -0.00000 -0.00000 2.70029 R33 2.65167 0.00000 0.00000 0.00000 0.00000 2.65167 R34 2.65127 -0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65140 -0.00000 0.00000 0.00000 0.00000 2.65140 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64971 -0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 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 1.56443 -0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85047 -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 0.000215 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.237962D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995444 7.984295 6.706312 2 9 0 -2.014302 10.796753 2.824216 3 9 0 2.463707 9.476330 0.054254 4 8 0 1.049212 8.394202 4.507363 5 7 0 1.083048 11.160028 5.095516 6 7 0 2.108687 10.875572 5.924579 7 7 0 2.700901 12.490010 4.453941 8 7 0 -0.529429 7.361508 6.476604 9 7 0 3.814992 4.264250 11.912598 10 6 0 3.051111 11.699969 5.501699 11 6 0 1.454109 12.114968 4.224467 12 6 0 -0.144465 10.404116 5.144604 13 6 0 -0.084092 9.167668 4.204838 14 6 0 -1.387656 8.322027 4.372605 15 6 0 -1.376634 7.099763 3.447387 16 6 0 -1.519682 7.874245 5.800090 17 6 0 -2.201417 7.296713 8.061955 18 6 0 -0.888168 7.035723 7.764632 19 6 0 3.016092 4.736470 11.211063 20 6 0 0.111764 6.450628 8.664181 21 6 0 -0.089878 6.417262 10.052419 22 6 0 0.857248 5.852811 10.892007 23 6 0 2.034533 5.316032 10.349381 24 6 0 2.251879 5.351090 8.964605 25 6 0 1.295173 5.914848 8.134207 26 6 0 0.062851 9.644524 2.768855 27 6 0 1.203633 9.323500 2.033375 28 6 0 1.350548 9.800477 0.738753 29 6 0 0.394158 10.599675 0.128416 30 6 0 -0.749357 10.926289 0.851616 31 6 0 -0.894022 10.448229 2.145029 32 1 0 4.024364 11.736111 5.972311 33 1 0 0.792847 12.501707 3.462234 34 1 0 0.850013 7.941974 5.352322 35 1 0 -2.242500 8.956754 4.125406 36 1 0 -2.739553 7.104401 8.979622 37 1 0 -0.985720 6.851785 10.484649 38 1 0 0.697447 5.832339 11.965088 39 1 0 3.163865 4.934737 8.549083 40 1 0 1.454604 5.937131 7.061525 41 1 0 1.972590 8.706117 2.481025 42 1 0 0.543362 10.955642 -0.885242 43 1 0 -1.529833 11.547845 0.425534 44 1 0 -0.974916 11.057105 4.874119 45 1 0 -0.276428 10.078957 6.177750 46 1 0 -0.498377 6.482911 3.651084 47 1 0 -2.273736 6.494768 3.601393 48 1 0 -1.346485 7.412757 2.400484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893182 0.000000 3 F 8.733749 5.428514 0.000000 4 O 4.621974 4.241504 4.796037 0.000000 5 N 5.414245 3.858025 5.491392 2.827873 0.000000 6 N 5.918002 5.159216 6.045216 3.047652 1.349146 7 N 7.604143 5.268421 5.338144 4.416624 2.190415 8 N 2.553793 5.229311 7.394452 2.726991 4.351580 9 N 9.344848 12.619547 13.023520 8.918719 10.074120 10 C 7.198483 5.800270 5.913059 3.990538 2.080815 11 C 6.559004 3.965888 5.037101 3.753408 1.344739 12 C 4.052474 3.005771 5.794395 2.422951 1.442429 13 C 4.016679 2.878497 4.879949 1.405044 2.474879 14 C 2.853986 2.985709 5.900302 2.441658 3.831609 15 C 3.744801 3.802985 5.648862 2.946838 5.025149 16 C 1.735287 4.200182 7.172775 2.922451 4.250530 17 C 1.714940 6.302318 9.520367 4.940264 5.874750 18 C 2.541741 6.310408 8.754517 4.026005 5.293371 19 C 8.184114 11.505264 12.134488 7.885887 9.077372 20 C 3.979966 7.583809 9.424296 4.683528 5.988089 21 C 4.700462 8.667772 10.762993 5.996122 6.959920 22 C 6.075073 9.888257 11.539822 6.874533 7.862369 23 C 6.759604 10.151821 11.112241 6.676464 7.915852 24 C 6.290315 9.249861 9.821244 5.529372 7.076707 25 C 4.973016 7.936097 8.907035 4.400193 6.065522 26 C 5.254816 2.375976 3.627872 2.357673 2.958194 27 C 6.423555 3.626432 2.351183 2.647273 3.572686 28 C 7.602495 4.082149 1.346377 4.033712 4.571796 29 C 7.848460 3.620339 2.355936 4.946552 5.045855 30 C 6.926594 2.346917 3.614131 4.796957 4.628502 31 C 5.593947 1.355652 4.073115 3.684536 3.622270 32 H 7.993284 6.874474 6.524237 4.708073 3.122816 33 H 6.729206 3.345747 4.853762 4.246129 2.133525 34 H 4.077085 4.769212 5.746980 0.978850 3.236685 35 H 2.858964 2.265120 6.244408 3.361209 4.105460 36 H 2.451048 7.214463 10.600102 6.001619 6.793134 37 H 4.426895 8.677729 11.295128 6.499842 7.203021 38 H 6.776658 10.749630 12.580394 7.893323 8.701953 39 H 7.115665 9.692819 9.658075 5.724959 7.416952 40 H 4.911210 7.321477 7.914927 3.567252 5.593022 41 H 6.561664 4.514848 2.592999 2.248547 3.694392 42 H 8.887280 4.508544 2.599758 5.991414 6.008536 43 H 7.368519 2.559790 4.514131 5.766998 5.365285 44 H 4.108725 2.313052 6.128138 3.364916 2.072397 45 H 3.472756 3.844688 6.735629 2.717703 2.046490 46 H 4.221837 4.646609 5.538203 2.604090 5.144193 47 H 3.518532 4.379313 6.626860 3.933271 5.938439 48 H 4.646060 3.475191 4.927544 3.337895 5.216117 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428660 6.389658 0.000000 9 N 9.081708 11.159565 7.616891 0.000000 10 C 1.321598 1.358164 5.709024 9.847490 0.000000 11 C 2.203397 1.322046 5.621559 11.238990 2.086615 12 C 2.430499 3.595007 3.343633 9.958966 3.466765 13 C 3.268444 4.342372 2.936232 9.932569 4.233662 14 C 4.599307 5.839092 2.466975 10.019212 5.691045 15 C 5.704444 6.833316 3.156331 10.327290 6.707237 16 C 4.710469 6.397713 1.304290 8.879953 5.968028 17 C 5.996133 8.001302 2.305012 7.760184 7.316600 18 C 5.206859 7.320611 1.376171 6.856121 6.511066 19 C 8.152231 10.289579 6.471217 1.163351 9.004909 20 C 5.574338 7.804094 2.454857 5.389468 6.796811 21 C 6.461368 8.718353 3.724414 4.831536 7.647344 22 C 7.174229 9.428688 4.867733 3.509043 8.249710 23 C 7.105832 9.309469 5.075064 2.592282 8.080105 24 C 6.307310 8.456471 4.238821 3.509303 7.275902 25 C 5.491178 7.665063 2.858259 4.832204 6.594016 26 C 3.957212 4.230321 4.394356 11.253176 4.541255 27 C 4.285968 4.257668 5.157054 11.402380 4.592390 28 C 5.350084 4.781178 6.511975 12.711338 5.402373 29 C 6.050722 5.254008 7.185974 13.809658 6.094441 30 C 5.822881 5.227452 6.663072 13.695305 6.055197 31 C 4.846018 4.735337 5.331353 12.482861 5.328993 32 H 2.100625 2.150667 6.334706 9.547751 1.081667 33 H 3.230928 2.150416 6.103810 12.181861 3.146738 34 H 3.243105 4.991744 1.871847 8.084181 4.357714 35 H 5.084458 6.085150 3.317763 10.924887 6.118965 36 H 6.860062 8.892981 3.349007 7.722102 8.169883 37 H 6.823522 9.041581 4.066010 5.637483 8.039321 38 H 7.994594 10.235025 5.828125 3.490092 9.041250 39 H 6.579889 8.606200 4.881066 3.490953 7.420756 40 H 5.109664 7.161911 2.511448 5.648263 6.179983 41 H 4.072238 4.329051 4.902319 10.586746 4.387576 42 H 6.987869 5.959541 8.262291 14.807532 6.901872 43 H 6.627992 5.917335 7.425744 14.614054 6.839272 44 H 3.262672 3.967543 4.052635 10.891570 4.125049 45 H 2.527343 4.201093 2.745515 9.134496 3.762611 46 H 5.591157 6.853116 2.959132 9.580200 6.575815 47 H 6.617724 7.836886 3.472850 10.541535 7.685003 48 H 6.028976 6.810031 4.157519 11.270948 6.880158 11 12 13 14 15 11 C 0.000000 12 C 2.515771 0.000000 13 C 3.324609 1.554222 0.000000 14 C 4.741726 2.544916 1.562860 0.000000 15 C 5.811131 3.913762 2.553552 1.532997 0.000000 16 C 5.413848 2.953156 2.505732 1.501884 2.481028 17 C 7.162735 4.732647 4.781307 3.914689 4.691833 18 C 6.619499 4.331710 4.226566 3.661956 4.345263 19 C 10.280785 8.883313 8.850641 8.888967 9.227994 20 C 7.321045 5.299353 5.225553 4.916098 5.463667 21 C 8.295347 6.323340 6.462118 6.129654 6.763727 22 C 9.166621 7.399354 7.522807 7.323881 7.871944 23 C 9.169351 7.597784 7.555070 7.514602 7.902866 24 C 8.297915 6.772588 6.532872 6.569563 6.831081 25 C 7.331631 5.582455 5.284236 5.209773 5.523483 26 C 3.187084 2.502828 1.520208 2.534754 3.001388 27 C 3.557515 3.558770 2.529382 3.631766 3.688118 28 C 4.185427 4.691585 3.804259 4.784188 4.697667 29 C 4.494135 5.048812 4.347020 5.135725 5.138156 30 C 4.200517 4.366728 3.844402 4.425717 4.666241 31 C 3.551873 3.092125 2.557076 3.118734 3.625089 32 H 3.131246 4.454037 5.157545 6.595831 7.552599 33 H 1.080664 2.847598 3.526514 4.801364 5.821329 34 H 4.364730 2.663508 1.921353 2.472134 3.048944 35 H 4.863029 2.745063 2.170143 1.093044 2.158205 36 H 8.081094 5.685944 5.840129 4.953267 5.697649 37 H 8.534854 6.468604 6.753685 6.299226 7.052472 38 H 9.998058 8.254027 8.482729 8.257845 8.857732 39 H 8.554606 7.242211 6.880363 7.045072 7.164550 40 H 6.798130 5.117182 4.578713 4.582190 4.735992 41 H 3.863765 3.802601 2.722959 3.875158 3.838168 42 H 5.318141 6.093959 5.431341 6.189484 6.109489 43 H 4.863891 5.049454 4.694523 5.099557 5.379637 44 H 2.727872 1.090508 2.193508 2.811142 4.225813 45 H 3.309896 1.091115 2.181701 2.753212 4.188190 46 H 5.988409 4.210903 2.772399 2.166508 1.092399 47 H 6.772865 4.711507 3.507575 2.172276 1.092945 48 H 5.768971 4.233589 2.815856 2.172033 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726416 6.610153 5.692775 0.000000 20 C 3.590448 2.535615 1.466761 4.226117 0.000000 21 C 4.716931 3.032157 2.500746 3.716796 1.403203 22 C 5.971902 4.410157 3.771768 2.451249 2.424117 23 C 6.314503 5.205640 4.263853 1.428932 2.797186 24 C 5.532192 4.942881 3.760029 2.451194 2.424734 25 C 4.148584 3.760441 2.481919 3.717146 1.402993 26 C 3.850544 6.217399 5.715599 10.202035 6.705091 27 C 4.868771 7.214293 6.515894 10.419012 7.308431 28 C 6.129089 8.515550 7.875195 11.751063 8.693014 29 C 6.577130 8.977060 8.523961 12.809245 9.494926 30 C 5.864791 8.201909 7.933825 12.641622 9.044847 31 C 4.514014 6.830180 6.574586 11.406409 7.713091 32 H 6.758707 7.926867 7.031290 8.800915 7.105697 33 H 5.676863 7.564062 7.156356 11.193127 8.008726 34 H 2.412580 4.131550 3.108345 7.020826 3.706418 35 H 2.121051 4.272452 4.332268 9.781111 5.694182 36 H 3.491442 1.081058 2.215523 6.611646 2.942266 37 H 4.824482 2.746875 2.727973 4.584401 2.163215 38 H 6.862379 5.077622 4.648240 2.673125 3.409001 39 H 6.175215 5.882387 4.631249 2.673440 3.409764 40 H 3.766962 4.026886 2.681388 4.593310 2.152999 41 H 4.889189 7.110242 6.236238 9.646790 6.839687 42 H 7.644922 10.048578 9.603925 13.824366 10.567540 43 H 6.510092 8.765734 8.639060 13.542079 9.826076 44 H 3.359284 5.080074 4.953192 9.799767 6.063421 45 H 2.559113 3.872557 3.486215 8.044694 4.415632 46 H 2.756284 4.797750 4.168791 8.517912 5.050194 47 H 2.702929 4.532655 4.420972 9.432973 5.596819 48 H 3.435155 5.726835 5.396879 10.189254 6.502776 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411227 1.403059 0.000000 24 C 2.793545 2.431378 1.402167 0.000000 25 C 2.418744 2.793043 2.410856 1.386604 0.000000 26 C 7.967990 8.999654 8.949176 7.849379 6.649520 27 C 8.626962 9.520559 9.268557 8.057345 6.989095 28 C 10.013259 10.904861 10.627429 9.395429 8.354276 29 C 10.780200 11.772938 11.622213 10.443994 9.319449 30 C 10.267474 11.363574 11.376844 10.291300 9.073631 31 C 8.911912 10.034662 10.110750 9.076571 7.823962 32 H 7.865395 8.297424 8.020947 7.270765 6.783022 33 H 9.012781 9.970632 10.030379 9.139814 8.091130 34 H 5.029817 5.920538 5.767951 4.661169 3.470777 35 H 6.797962 8.064105 8.383659 7.524501 6.151326 36 H 2.940039 4.261534 5.278863 5.290436 4.290545 37 H 1.085433 2.135514 3.390983 3.878746 3.406596 38 H 2.149492 1.085107 2.159833 3.413320 3.878109 39 H 3.878755 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877697 3.395891 2.144949 1.084694 41 H 8.174267 8.951534 8.567820 7.305547 6.341021 42 H 11.858766 12.839042 12.658813 11.460782 10.359792 43 H 11.003330 12.152310 12.248385 11.207893 9.956654 44 H 7.009010 8.164342 8.484998 7.726765 6.498022 45 H 5.334405 6.431933 6.740067 6.042485 4.861837 46 H 6.414692 7.393627 7.255647 6.089206 4.861884 47 H 6.811093 7.960416 8.092338 7.110080 5.798261 48 H 7.818068 8.910435 8.888898 7.764431 6.488272 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382779 2.726772 2.397721 1.386501 32 H 5.507310 5.412248 6.187576 6.972876 7.047393 33 H 3.029384 3.508758 3.876212 3.858889 3.416967 34 H 3.192586 3.612350 4.998959 5.878807 5.632093 35 H 2.761866 4.048078 5.009121 5.062320 4.101981 36 H 7.271817 8.289962 9.586954 10.019028 9.199576 37 H 8.272386 9.073405 10.446790 11.099653 10.461968 38 H 9.975278 10.539609 11.924901 12.764258 12.310598 39 H 8.075235 8.096802 9.378955 10.520001 10.510138 40 H 5.840270 6.067353 7.410379 8.422105 8.265114 41 H 2.147221 1.082981 2.149436 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084656 2.165331 43 H 3.413272 3.873590 3.383489 2.165420 1.084906 44 H 2.739432 3.977599 4.907968 4.960373 4.030946 45 H 3.453174 4.465102 5.683950 6.108622 5.413810 46 H 3.330030 3.685481 4.786068 5.491225 5.257720 47 H 4.009204 4.748948 5.679601 6.002457 5.433543 48 H 2.665090 3.207618 3.966932 4.283523 3.885931 31 32 33 34 35 31 C 0.000000 32 H 6.363745 0.000000 33 H 2.966030 4.162851 0.000000 34 H 4.428284 4.985616 4.936281 0.000000 35 H 2.822195 7.099963 4.713791 3.478324 0.000000 36 H 7.829358 8.731966 8.488247 5.171443 5.219357 37 H 9.082515 8.325790 9.186906 5.558705 6.815450 38 H 10.966895 9.046340 10.806855 6.942803 8.936771 39 H 9.374271 7.323858 9.421083 4.961518 8.060665 40 H 7.073753 6.435699 7.515749 2.703017 5.604239 41 H 3.371248 5.057640 4.094029 3.176230 4.531424 42 H 3.392061 7.729977 4.620942 6.934222 6.071506 43 H 2.137773 7.851834 3.940336 6.552802 4.572822 44 H 2.797358 5.163320 2.684266 3.641852 2.564920 45 H 4.096416 4.613586 3.793032 2.552821 3.055633 46 H 4.260104 7.310226 6.158639 2.615575 3.063796 47 H 4.433335 8.529889 6.745859 3.862379 2.517328 48 H 3.079621 7.765009 5.621518 3.717260 2.482363 36 37 38 39 40 36 H 0.000000 37 H 2.324833 0.000000 38 H 4.726956 2.462524 0.000000 39 H 6.304216 4.963924 4.307898 0.000000 40 H 4.757369 4.302272 4.962781 2.477740 0.000000 41 H 8.185447 8.732018 9.991598 7.243188 5.377413 42 H 11.087161 12.184176 13.834846 11.494556 9.442824 43 H 9.714939 11.114622 13.068630 11.478504 9.188218 44 H 5.965984 7.011624 8.965312 8.253378 6.074656 45 H 4.771316 5.428362 7.243996 6.627355 4.575177 46 H 5.813986 6.860844 8.424719 6.308665 3.967760 47 H 5.432678 7.011823 8.900457 7.515373 5.117030 48 H 6.732071 8.111631 9.907423 8.018049 5.634614 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956555 2.523286 0.000000 44 H 4.465629 5.956988 4.509842 0.000000 45 H 4.539663 7.164250 6.067672 1.773164 0.000000 46 H 3.523828 6.455138 6.092752 4.758798 4.400551 47 H 4.916968 6.925701 6.014404 4.911383 4.844921 48 H 3.563079 5.188405 4.586174 4.420204 4.745670 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327056 0.0737502 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8658178576 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8114114313 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= -0.000035 -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 4.00D-15 for 223. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3571 1028. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 223. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 3562 3412. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000135 -0.000003103 -0.000001851 2 9 -0.000000337 -0.000001655 -0.000000999 3 9 0.000002303 0.000002608 0.000001162 4 8 0.000000691 0.000000766 -0.000000028 5 7 -0.000002341 0.000001115 0.000000563 6 7 -0.000001756 0.000001351 0.000001375 7 7 -0.000002931 0.000002038 0.000001818 8 7 0.000000199 -0.000000801 -0.000000700 9 7 -0.000000019 0.000002056 0.000001085 10 6 -0.000002663 0.000002250 0.000002128 11 6 -0.000002439 0.000001107 0.000001326 12 6 -0.000001570 -0.000000789 -0.000000151 13 6 0.000000296 0.000000073 -0.000000262 14 6 0.000000735 -0.000001419 -0.000000832 15 6 0.000002346 -0.000000883 -0.000000905 16 6 0.000000374 -0.000001733 -0.000001231 17 6 -0.000000567 -0.000002410 -0.000001731 18 6 0.000000109 -0.000001486 -0.000000678 19 6 0.000000423 0.000001237 0.000001139 20 6 0.000000056 -0.000000700 -0.000000251 21 6 -0.000000756 -0.000000949 -0.000000811 22 6 -0.000000376 -0.000000506 -0.000000220 23 6 -0.000000250 0.000000838 0.000000510 24 6 0.000000735 0.000001115 0.000000492 25 6 0.000000743 0.000000348 0.000000129 26 6 0.000000412 0.000000186 0.000000147 27 6 0.000001430 0.000001245 0.000000426 28 6 0.000001056 0.000001613 0.000001144 29 6 0.000001261 0.000000884 0.000000196 30 6 0.000000637 -0.000000267 -0.000000295 31 6 -0.000000204 -0.000000462 -0.000000156 32 1 -0.000002987 0.000003104 0.000002445 33 1 -0.000002281 0.000000713 0.000000902 34 1 0.000000647 0.000000208 0.000000538 35 1 0.000000288 -0.000001927 -0.000001360 36 1 -0.000000560 -0.000003180 -0.000001837 37 1 -0.000001299 -0.000001836 -0.000000968 38 1 -0.000001216 -0.000000662 -0.000000203 39 1 0.000001370 0.000001893 0.000001007 40 1 0.000001297 0.000000716 0.000000158 41 1 0.000001427 0.000001851 0.000000910 42 1 0.000001331 0.000001139 0.000000538 43 1 0.000000112 -0.000000818 -0.000000545 44 1 -0.000001881 -0.000000943 -0.000000518 45 1 -0.000001713 -0.000000506 0.000000033 46 1 0.000002706 -0.000000444 -0.000000772 47 1 0.000002692 -0.000002009 -0.000001756 48 1 0.000002607 -0.000000967 -0.000001113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003180 RMS 0.000001353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000494 RMS 0.000000094 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= -2.14D-11 DEPred=-2.24D-11 R= 9.55D-01 Trust test= 9.55D-01 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00232 0.00304 0.00325 0.00460 0.00676 Eigenvalues --- 0.00877 0.00972 0.01520 0.01627 0.01658 Eigenvalues --- 0.01812 0.01905 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02157 0.02171 0.02181 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02291 0.02328 0.02434 Eigenvalues --- 0.02495 0.02655 0.03007 0.03397 0.04688 Eigenvalues --- 0.04819 0.04910 0.05257 0.05530 0.05568 Eigenvalues --- 0.05639 0.06065 0.06230 0.06708 0.07266 Eigenvalues --- 0.07371 0.08474 0.08509 0.09374 0.12748 Eigenvalues --- 0.15079 0.15718 0.15834 0.15920 0.15990 Eigenvalues --- 0.15999 0.16002 0.16006 0.16009 0.16022 Eigenvalues --- 0.16047 0.16108 0.16183 0.17023 0.18584 Eigenvalues --- 0.19304 0.20732 0.21396 0.22014 0.22178 Eigenvalues --- 0.22619 0.22981 0.23420 0.23784 0.23989 Eigenvalues --- 0.24430 0.24742 0.24966 0.25001 0.25107 Eigenvalues --- 0.25275 0.25530 0.25838 0.26067 0.27806 Eigenvalues --- 0.28100 0.29332 0.29867 0.30369 0.30706 Eigenvalues --- 0.32022 0.33832 0.34392 0.34463 0.34598 Eigenvalues --- 0.34607 0.34851 0.34913 0.34998 0.35308 Eigenvalues --- 0.35369 0.35391 0.35428 0.35434 0.35462 Eigenvalues --- 0.35659 0.35924 0.36092 0.36857 0.37255 Eigenvalues --- 0.41057 0.41490 0.42141 0.42309 0.42960 Eigenvalues --- 0.43054 0.43788 0.45378 0.46416 0.46583 Eigenvalues --- 0.46821 0.47030 0.47247 0.47389 0.47808 Eigenvalues --- 0.48260 0.48772 0.49592 0.51961 0.52246 Eigenvalues --- 0.53704 0.54219 0.55228 0.56339 0.59538 Eigenvalues --- 0.64008 0.67649 1.25960 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-1.25412440D-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= 2.32110445D-03 Quartic linear search produced a step of -0.26769. Iteration 1 RMS(Cart)= 0.00000890 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 -0.00000 0.00000 0.00000 0.00000 3.27922 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56181 -0.00000 -0.00000 -0.00000 -0.00000 2.56181 R4 2.54428 0.00000 0.00000 0.00000 0.00000 2.54429 R5 2.65515 0.00000 -0.00000 0.00000 0.00000 2.65515 R6 1.84976 0.00000 0.00000 0.00000 0.00000 1.84976 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54119 -0.00000 -0.00000 -0.00000 -0.00000 2.54119 R9 2.72580 0.00000 0.00000 0.00000 0.00000 2.72580 R10 2.49746 -0.00000 -0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49830 -0.00000 -0.00000 -0.00000 -0.00000 2.49830 R13 2.46475 -0.00000 -0.00000 -0.00000 -0.00000 2.46475 R14 2.60059 0.00000 -0.00000 0.00000 -0.00000 2.60059 R15 2.19841 -0.00000 -0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 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0.00000 0.00000 0.00000 0.00000 1.85047 A3 1.91559 -0.00000 -0.00000 -0.00000 -0.00000 1.91559 A4 2.11243 0.00000 0.00000 0.00000 0.00000 2.11243 A5 2.25108 -0.00000 -0.00000 -0.00000 -0.00000 2.25108 A6 1.78642 -0.00000 -0.00000 0.00000 0.00000 1.78642 A7 1.78448 0.00000 -0.00000 0.00000 0.00000 1.78448 A8 1.96125 0.00000 -0.00000 0.00000 0.00000 1.96125 A9 2.01067 -0.00000 0.00000 -0.00000 -0.00000 2.01067 A10 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15103 -0.00000 -0.00000 -0.00000 -0.00000 2.15103 A12 1.92756 0.00000 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 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90268 -0.00000 -0.00000 -0.00000 -0.00000 1.90267 A17 1.86640 -0.00000 0.00000 -0.00000 0.00000 1.86640 A18 1.93475 -0.00000 -0.00000 -0.00000 -0.00000 1.93475 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89779 0.00000 0.00000 0.00000 0.00000 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0.00000 2.09247 A58 2.09348 -0.00000 -0.00000 -0.00000 -0.00000 2.09348 A59 2.09722 -0.00000 0.00000 -0.00000 -0.00000 2.09722 A60 2.08824 0.00000 -0.00000 0.00000 0.00000 2.08824 A61 2.09302 -0.00000 -0.00000 -0.00000 -0.00000 2.09302 A62 2.10192 0.00000 0.00000 0.00000 0.00000 2.10192 A63 2.10717 -0.00000 -0.00000 -0.00000 -0.00000 2.10717 A64 2.08254 -0.00000 -0.00000 -0.00000 -0.00000 2.08254 A65 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A66 2.10013 -0.00000 -0.00000 -0.00000 -0.00000 2.10013 A67 2.13671 0.00000 0.00000 0.00000 0.00000 2.13671 A68 2.04572 0.00000 0.00000 0.00000 0.00000 2.04572 A69 2.09382 -0.00000 -0.00000 -0.00000 -0.00000 2.09382 A70 2.08747 0.00000 0.00000 0.00000 0.00000 2.08747 A71 2.10189 0.00000 0.00000 0.00000 0.00000 2.10189 A72 2.07048 -0.00000 -0.00000 -0.00000 -0.00000 2.07048 A73 2.07697 -0.00000 -0.00000 -0.00000 -0.00000 2.07697 A74 2.13573 0.00000 0.00000 0.00000 0.00000 2.13573 A75 2.06327 -0.00000 -0.00000 -0.00000 -0.00000 2.06327 A76 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3.13451 D28 0.01492 0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13811 0.00000 -0.00000 0.00000 0.00000 -3.13811 D30 0.94446 0.00000 0.00000 -0.00001 -0.00000 0.94445 D31 3.06675 0.00000 0.00000 -0.00001 -0.00000 3.06675 D32 -1.10334 0.00000 0.00000 -0.00001 -0.00000 -1.10335 D33 3.06533 -0.00000 0.00000 -0.00001 -0.00001 3.06532 D34 -1.09557 0.00000 0.00000 -0.00001 -0.00001 -1.09557 D35 1.01753 0.00000 0.00000 -0.00001 -0.00001 1.01752 D36 -1.11965 -0.00000 0.00000 -0.00001 -0.00001 -1.11966 D37 1.00264 0.00000 0.00000 -0.00001 -0.00001 1.00264 D38 3.11573 0.00000 0.00000 -0.00001 -0.00001 3.11573 D39 -1.04046 0.00000 0.00000 -0.00000 0.00000 -1.04046 D40 1.07888 0.00000 0.00000 -0.00000 0.00000 1.07888 D41 -3.13813 0.00000 0.00000 -0.00000 0.00000 -3.13813 D42 3.12861 -0.00000 0.00000 -0.00000 -0.00000 3.12861 D43 -1.03522 -0.00000 0.00000 -0.00000 -0.00000 -1.03522 D44 1.03095 -0.00000 0.00000 -0.00000 -0.00000 1.03095 D45 1.03260 0.00000 0.00000 -0.00000 0.00000 1.03260 D46 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-0.00000 0.00000 -0.00000 0.00494 D101 -3.10352 0.00000 0.00000 0.00000 0.00000 -3.10352 D102 0.03241 0.00000 0.00000 0.00000 0.00000 0.03241 D103 0.00100 0.00000 -0.00000 0.00000 0.00000 0.00100 D104 3.13693 -0.00000 -0.00000 -0.00000 -0.00000 3.13693 D105 -0.02773 -0.00000 -0.00000 -0.00000 -0.00000 -0.02773 D106 3.10241 -0.00000 -0.00000 -0.00000 -0.00000 3.10241 D107 -3.13142 0.00000 0.00000 -0.00000 0.00000 -3.13142 D108 -0.00128 -0.00000 0.00000 -0.00000 0.00000 -0.00128 D109 3.13922 -0.00000 -0.00000 -0.00000 -0.00000 3.13922 D110 0.00005 -0.00000 -0.00000 -0.00000 -0.00000 0.00005 D111 0.00334 -0.00000 -0.00000 -0.00000 -0.00000 0.00334 D112 -3.13584 0.00000 0.00000 0.00000 0.00000 -3.13584 D113 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D114 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D115 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 D116 3.14016 -0.00000 0.00000 0.00000 0.00000 3.14016 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 -0.00000 0.00000 0.00000 3.14113 D119 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D120 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13079 -0.00000 -0.00000 0.00000 -0.00000 3.13079 D122 0.00047 -0.00000 -0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 -0.00000 -0.00000 0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 -0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000050 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.339744D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995445 7.984294 6.706311 2 9 0 -2.014306 10.796746 2.824213 3 9 0 2.463714 9.476343 0.054259 4 8 0 1.049211 8.394198 4.507360 5 7 0 1.083045 11.160024 5.095520 6 7 0 2.108682 10.875564 5.924585 7 7 0 2.700901 12.490003 4.453950 8 7 0 -0.529431 7.361504 6.476601 9 7 0 3.814997 4.264257 11.912595 10 6 0 3.051109 11.699960 5.501708 11 6 0 1.454109 12.114964 4.224474 12 6 0 -0.144469 10.404111 5.144602 13 6 0 -0.084094 9.167665 4.204836 14 6 0 -1.387658 8.322023 4.372602 15 6 0 -1.376636 7.099760 3.447383 16 6 0 -1.519684 7.874241 5.800088 17 6 0 -2.201417 7.296716 8.061956 18 6 0 -0.888168 7.035723 7.764631 19 6 0 3.016096 4.736476 11.211061 20 6 0 0.111765 6.450630 8.664180 21 6 0 -0.089871 6.417276 10.052419 22 6 0 0.857257 5.852827 10.892007 23 6 0 2.034535 5.316036 10.349379 24 6 0 2.251875 5.351081 8.964601 25 6 0 1.295168 5.914839 8.134204 26 6 0 0.062850 9.644522 2.768854 27 6 0 1.203636 9.323504 2.033377 28 6 0 1.350552 9.800485 0.738757 29 6 0 0.394161 10.599681 0.128419 30 6 0 -0.749356 10.926290 0.851616 31 6 0 -0.894023 10.448226 2.145028 32 1 0 4.024361 11.736100 5.972322 33 1 0 0.792849 12.501706 3.462240 34 1 0 0.850014 7.941970 5.352320 35 1 0 -2.242502 8.956751 4.125405 36 1 0 -2.739549 7.104408 8.979625 37 1 0 -0.985708 6.851809 10.484649 38 1 0 0.697462 5.832365 11.965088 39 1 0 3.163855 4.934719 8.549079 40 1 0 1.454593 5.937112 7.061521 41 1 0 1.972593 8.706122 2.481027 42 1 0 0.543367 10.955652 -0.885238 43 1 0 -1.529833 11.547845 0.425534 44 1 0 -0.974918 11.057102 4.874112 45 1 0 -0.276438 10.078954 6.177748 46 1 0 -0.498379 6.482908 3.651080 47 1 0 -2.273738 6.494764 3.601389 48 1 0 -1.346488 7.412755 2.400481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893179 0.000000 3 F 8.733751 5.428514 0.000000 4 O 4.621974 4.241504 4.796036 0.000000 5 N 5.414239 3.858030 5.491388 2.827873 0.000000 6 N 5.917993 5.159220 6.045212 3.047652 1.349147 7 N 7.604137 5.268429 5.338135 4.416622 2.190415 8 N 2.553793 5.229310 7.394453 2.726991 4.351576 9 N 9.344848 12.619544 13.023515 8.918716 10.074109 10 C 7.198475 5.800276 5.913053 3.990536 2.080816 11 C 6.558999 3.965896 5.037094 3.753407 1.344738 12 C 4.052470 3.005771 5.794391 2.422953 1.442429 13 C 4.016678 2.878497 4.879949 1.405045 2.474879 14 C 2.853986 2.985708 5.900305 2.441659 3.831609 15 C 3.744803 3.802981 5.648869 2.946838 5.025149 16 C 1.735287 4.200181 7.172777 2.922452 4.250528 17 C 1.714939 6.302315 9.520368 4.940263 5.874740 18 C 2.541741 6.310405 8.754517 4.026004 5.293363 19 C 8.184114 11.505261 12.134483 7.885884 9.077361 20 C 3.979966 7.583806 9.424295 4.683526 5.988080 21 C 4.700462 8.667766 10.762987 5.996116 6.959901 22 C 6.075073 9.888251 11.539816 6.874528 7.862351 23 C 6.759604 10.151819 11.112238 6.676461 7.915842 24 C 6.290314 9.249862 9.821245 5.529373 7.076706 25 C 4.973015 7.936098 8.907038 4.400195 6.065522 26 C 5.254816 2.375976 3.627872 2.357673 2.958195 27 C 6.423556 3.626432 2.351183 2.647272 3.572684 28 C 7.602496 4.082149 1.346378 4.033711 4.571794 29 C 7.848461 3.620339 2.355936 4.946551 5.045854 30 C 6.926594 2.346917 3.614131 4.796957 4.628504 31 C 5.593946 1.355652 4.073115 3.684536 3.622273 32 H 7.993276 6.874480 6.524231 4.708072 3.122816 33 H 6.729203 3.345757 4.853755 4.246129 2.133525 34 H 4.077086 4.769214 5.746980 0.978850 3.236683 35 H 2.858963 2.265117 6.244411 3.361210 4.105460 36 H 2.451049 7.214460 10.600102 6.001618 6.793122 37 H 4.426896 8.677720 11.295119 6.499834 7.202996 38 H 6.776658 10.749622 12.580384 7.893315 8.701930 39 H 7.115664 9.692822 9.658080 5.724964 7.416957 40 H 4.911208 7.321481 7.914935 3.567260 5.593032 41 H 6.561666 4.514848 2.592999 2.248546 3.694389 42 H 8.887281 4.508544 2.599758 5.991413 6.008534 43 H 7.368519 2.559790 4.514131 5.766997 5.365288 44 H 4.108726 2.313050 6.128129 3.364916 2.072396 45 H 3.472747 3.844685 6.735628 2.717709 2.046490 46 H 4.221840 4.646605 5.538209 2.604089 5.144193 47 H 3.518536 4.379310 6.626869 3.933271 5.938440 48 H 4.646061 3.475187 4.927554 3.337895 5.216118 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428654 6.389653 0.000000 9 N 9.081693 11.159547 7.616891 0.000000 10 C 1.321598 1.358164 5.709018 9.847471 0.000000 11 C 2.203397 1.322046 5.621556 11.238977 2.086615 12 C 2.430500 3.595007 3.343632 9.958961 3.466765 13 C 3.268443 4.342371 2.936232 9.932566 4.233662 14 C 4.599305 5.839091 2.466974 10.019210 5.691044 15 C 5.704443 6.833316 3.156331 10.327291 6.707236 16 C 4.710465 6.397710 1.304289 8.879952 5.968023 17 C 5.996120 8.001291 2.305012 7.760185 7.316587 18 C 5.206847 7.320601 1.376171 6.856121 6.511054 19 C 8.152216 10.289561 6.471216 1.163350 9.004890 20 C 5.574325 7.804081 2.454857 5.389468 6.796796 21 C 6.461345 8.718330 3.724413 4.831536 7.647318 22 C 7.174206 9.428664 4.867732 3.509043 8.249683 23 C 7.105818 9.309453 5.075063 2.592283 8.080087 24 C 6.307306 8.456465 4.238821 3.509303 7.275896 25 C 5.491176 7.665060 2.858260 4.832204 6.594012 26 C 3.957213 4.230322 4.394356 11.253172 4.541256 27 C 4.285966 4.257663 5.157055 11.402375 4.592387 28 C 5.350082 4.781173 6.511976 12.711333 5.402370 29 C 6.050722 5.254007 7.185975 13.809653 6.094441 30 C 5.822883 5.227455 6.663072 13.695301 6.055200 31 C 4.846020 4.735342 5.331352 12.482857 5.328997 32 H 2.100625 2.150666 6.334699 9.547729 1.081667 33 H 3.230928 2.150416 6.103808 12.181849 3.146738 34 H 3.243101 4.991739 1.871849 8.084176 4.357708 35 H 5.084457 6.085150 3.317763 10.924886 6.118964 36 H 6.860046 8.892967 3.349007 7.722101 8.169867 37 H 6.823491 9.041551 4.066008 5.637484 8.039288 38 H 7.994565 10.234994 5.828123 3.490093 9.041217 39 H 6.579893 8.606202 4.881067 3.490952 7.420759 40 H 5.109673 7.161919 2.511449 5.648263 6.179991 41 H 4.072235 4.329043 4.902320 10.586741 4.387571 42 H 6.987869 5.959540 8.262292 14.807527 6.901872 43 H 6.627995 5.917340 7.425744 14.614049 6.839277 44 H 3.262673 3.967542 4.052638 10.891569 4.125049 45 H 2.527346 4.201093 2.745515 9.134496 3.762613 46 H 5.591155 6.853115 2.959133 9.580202 6.575813 47 H 6.617722 7.836886 3.472850 10.541537 7.685002 48 H 6.028976 6.810032 4.157519 11.270949 6.880159 11 12 13 14 15 11 C 0.000000 12 C 2.515771 0.000000 13 C 3.324609 1.554222 0.000000 14 C 4.741727 2.544915 1.562860 0.000000 15 C 5.811132 3.913761 2.553552 1.532997 0.000000 16 C 5.413847 2.953155 2.505732 1.501884 2.481028 17 C 7.162726 4.732641 4.781304 3.914689 4.691837 18 C 6.619491 4.331706 4.226565 3.661956 4.345265 19 C 10.280773 8.883309 8.850638 8.888966 9.227995 20 C 7.321035 5.299349 5.225551 4.916098 5.463669 21 C 8.295328 6.323330 6.462112 6.129652 6.763730 22 C 9.166602 7.399345 7.522801 7.323879 7.871947 23 C 9.169339 7.597780 7.555067 7.514601 7.902867 24 C 8.297912 6.772590 6.532872 6.569562 6.831081 25 C 7.331631 5.582458 5.284238 5.209774 5.523483 26 C 3.187085 2.502826 1.520208 2.534755 3.001389 27 C 3.557512 3.558767 2.529382 3.631768 3.688123 28 C 4.185422 4.691581 3.804259 4.784191 4.697673 29 C 4.494134 5.048808 4.347020 5.135728 5.138161 30 C 4.200520 4.366725 3.844402 4.425718 4.666242 31 C 3.551878 3.092123 2.557076 3.118734 3.625089 32 H 3.131246 4.454038 5.157545 6.595829 7.552598 33 H 1.080664 2.847597 3.526515 4.801366 5.821332 34 H 4.364727 2.663509 1.921354 2.472137 3.048946 35 H 4.863030 2.745061 2.170143 1.093044 2.158205 36 H 8.081083 5.685937 5.840126 4.953267 5.697653 37 H 8.534828 6.468588 6.753676 6.299223 7.052476 38 H 9.998033 8.254013 8.482721 8.257843 8.857735 39 H 8.554610 7.242218 6.880366 7.045073 7.164549 40 H 6.798138 5.117192 4.578719 4.582191 4.735990 41 H 3.863760 3.802598 2.722959 3.875161 3.838174 42 H 5.318139 6.093955 5.431341 6.189486 6.109494 43 H 4.863896 5.049452 4.694523 5.099557 5.379637 44 H 2.727869 1.090508 2.193507 2.811142 4.225812 45 H 3.309895 1.091115 2.181702 2.753210 4.188188 46 H 5.988409 4.210902 2.772399 2.166508 1.092399 47 H 6.772866 4.711506 3.507575 2.172276 1.092945 48 H 5.768974 4.233588 2.815856 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726416 6.610154 5.692775 0.000000 20 C 3.590448 2.535615 1.466761 4.226117 0.000000 21 C 4.716930 3.032158 2.500745 3.716796 1.403202 22 C 5.971901 4.410157 3.771767 2.451249 2.424116 23 C 6.314502 5.205640 4.263852 1.428932 2.797185 24 C 5.532191 4.942881 3.760029 2.451194 2.424734 25 C 4.148584 3.760440 2.481919 3.717147 1.402993 26 C 3.850544 6.217397 5.715598 10.202031 6.705088 27 C 4.868773 7.214292 6.515893 10.419008 7.308430 28 C 6.129090 8.515550 7.875195 11.751059 8.693012 29 C 6.577132 8.977060 8.523961 12.809242 9.494925 30 C 5.864792 8.201907 7.933824 12.641619 9.044845 31 C 4.514013 6.830178 6.574584 11.406405 7.713088 32 H 6.758702 7.926853 7.031277 8.800894 7.105681 33 H 5.676863 7.564055 7.156351 11.193116 8.008718 34 H 2.412582 4.131550 3.108344 7.020822 3.706416 35 H 2.121051 4.272451 4.332267 9.781109 5.694181 36 H 3.491442 1.081058 2.215522 6.611646 2.942264 37 H 4.824481 2.746877 2.727973 4.584402 2.163215 38 H 6.862377 5.077624 4.648240 2.673125 3.409001 39 H 6.175215 5.882385 4.631249 2.673440 3.409764 40 H 3.766962 4.026884 2.681387 4.593310 2.152999 41 H 4.889191 7.110242 6.236238 9.646786 6.839686 42 H 7.644923 10.048578 9.603925 13.824362 10.567539 43 H 6.510092 8.765732 8.639058 13.542076 9.826074 44 H 3.359287 5.080074 4.953193 9.799767 6.063421 45 H 2.559111 3.872548 3.486211 8.044694 4.415629 46 H 2.756285 4.797754 4.168794 8.517915 5.050197 47 H 2.702929 4.532660 4.420975 9.432975 5.596822 48 H 3.435155 5.726837 5.396881 10.189256 6.502777 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411227 1.403059 0.000000 24 C 2.793545 2.431378 1.402167 0.000000 25 C 2.418744 2.793043 2.410856 1.386604 0.000000 26 C 7.967984 8.999647 8.949173 7.849379 6.649521 27 C 8.626956 9.520552 9.268554 8.057346 6.989097 28 C 10.013253 10.904854 10.627426 9.395430 8.354278 29 C 10.780194 11.772931 11.622210 10.443995 9.319451 30 C 10.267468 11.363568 11.376840 10.291301 9.073633 31 C 8.911905 10.034656 10.110747 9.076572 7.823963 32 H 7.865366 8.297394 8.020926 7.270758 6.783017 33 H 9.012765 9.970615 10.030370 9.139812 8.091130 34 H 5.029811 5.920532 5.767947 4.661169 3.470778 35 H 6.797959 8.064103 8.383657 7.524500 6.151326 36 H 2.940039 4.261534 5.278862 5.290434 4.290542 37 H 1.085433 2.135515 3.390983 3.878746 3.406596 38 H 2.149492 1.085107 2.159833 3.413320 3.878109 39 H 3.878755 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877697 3.395891 2.144949 1.084694 41 H 8.174261 8.951528 8.567816 7.305548 6.341024 42 H 11.858760 12.839036 12.658810 11.460783 10.359794 43 H 11.003324 12.152304 12.248382 11.207893 9.956655 44 H 7.009005 8.164337 8.484998 7.726770 6.498028 45 H 5.334395 6.431924 6.740066 6.042491 4.861844 46 H 6.414697 7.393631 7.255650 6.089207 4.861884 47 H 6.811098 7.960422 8.092341 7.110079 5.798259 48 H 7.818070 8.910437 8.888899 7.764431 6.488273 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507311 5.412245 6.187573 6.972876 7.047396 33 H 3.029386 3.508755 3.876208 3.858887 3.416970 34 H 3.192587 3.612350 4.998959 5.878807 5.632094 35 H 2.761867 4.048081 5.009123 5.062323 4.101983 36 H 7.271815 8.289961 9.586953 10.019028 9.199575 37 H 8.272377 9.073396 10.446781 11.099644 10.461959 38 H 9.975270 10.539600 11.924891 12.764248 12.310590 39 H 8.075239 8.096806 9.378960 10.520005 10.510142 40 H 5.840276 6.067361 7.410386 8.422112 8.265120 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383488 2.165420 1.084906 44 H 2.739426 3.977591 4.907959 4.960364 4.030938 45 H 3.453173 4.465102 5.683948 6.108620 5.413807 46 H 3.330031 3.685485 4.786072 5.491228 5.257721 47 H 4.009206 4.748954 5.679607 6.002462 5.433545 48 H 2.665092 3.207625 3.966939 4.283529 3.885933 31 32 33 34 35 31 C 0.000000 32 H 6.363749 0.000000 33 H 2.966035 4.162851 0.000000 34 H 4.428285 4.985610 4.936280 0.000000 35 H 2.822196 7.099962 4.713794 3.478327 0.000000 36 H 7.829355 8.731948 8.488239 5.171442 5.219356 37 H 9.082506 8.325754 9.186883 5.558698 6.815446 38 H 10.966886 9.046303 10.806833 6.942795 8.936768 39 H 9.374274 7.323861 9.421087 4.961521 8.060666 40 H 7.073758 6.435707 7.515758 2.703024 5.604240 41 H 3.371248 5.057634 4.094024 3.176230 4.531426 42 H 3.392062 7.729976 4.620940 6.934222 6.071508 43 H 2.137773 7.851838 3.940341 6.552803 4.572823 44 H 2.797351 5.163321 2.684262 3.641855 2.564919 45 H 4.096414 4.613589 3.793031 2.552827 3.055628 46 H 4.260103 7.310223 6.158640 2.615577 3.063796 47 H 4.433336 8.529887 6.745863 3.862381 2.517329 48 H 3.079621 7.765010 5.621522 3.717263 2.482363 36 37 38 39 40 36 H 0.000000 37 H 2.324837 0.000000 38 H 4.726958 2.462524 0.000000 39 H 6.304213 4.963924 4.307898 0.000000 40 H 4.757366 4.302272 4.962781 2.477741 0.000000 41 H 8.185447 8.732009 9.991589 7.243192 5.377422 42 H 11.087161 12.184167 13.834836 11.494560 9.442830 43 H 9.714938 11.114613 13.068621 11.478507 9.188223 44 H 5.965983 7.011614 8.965304 8.253387 6.074667 45 H 4.771305 5.428345 7.243984 6.627366 4.575191 46 H 5.813992 6.860849 8.424724 6.308664 3.967758 47 H 5.432684 7.011831 8.900464 7.515370 5.117024 48 H 6.732075 8.111634 9.907426 8.018049 5.634614 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465623 5.956978 4.509835 0.000000 45 H 4.539665 7.164247 6.067669 1.773165 0.000000 46 H 3.523834 6.455141 6.092752 4.758797 4.400551 47 H 4.916975 6.925708 6.014406 4.911383 4.844919 48 H 3.563086 5.188412 4.586174 4.420201 4.745668 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327056 0.0737503 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8662648772 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8118584375 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= 0.000014 0.000002 -0.000003 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 731. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 1327 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 731. Iteration 1 A^-1*A deviation from orthogonality is 2.79D-15 for 1278 220. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000208 -0.000002988 -0.000001833 2 9 -0.000000475 -0.000001587 -0.000000962 3 9 0.000002174 0.000002613 0.000001258 4 8 0.000000551 0.000000790 0.000000331 5 7 -0.000002048 0.000000635 0.000000915 6 7 -0.000002232 0.000001369 0.000001211 7 7 -0.000002677 0.000002213 0.000001925 8 7 0.000000442 -0.000000852 -0.000000619 9 7 0.000000108 0.000001987 0.000001224 10 6 -0.000002780 0.000002308 0.000001879 11 6 -0.000002448 0.000001132 0.000001226 12 6 -0.000001383 -0.000000355 0.000000069 13 6 0.000000230 -0.000000166 -0.000000066 14 6 0.000000712 -0.000001299 -0.000000985 15 6 0.000002299 -0.000001074 -0.000001109 16 6 0.000000373 -0.000001664 -0.000001098 17 6 -0.000000469 -0.000002583 -0.000001615 18 6 0.000000051 -0.000001349 -0.000000919 19 6 0.000000204 0.000001345 0.000000924 20 6 0.000000014 -0.000000693 -0.000000392 21 6 -0.000000715 -0.000000950 -0.000000583 22 6 -0.000000663 -0.000000408 -0.000000096 23 6 0.000000022 0.000000724 0.000000455 24 6 0.000000808 0.000001115 0.000000480 25 6 0.000000759 0.000000309 0.000000068 26 6 0.000000481 0.000000143 0.000000004 27 6 0.000001223 0.000001280 0.000000584 28 6 0.000001399 0.000001594 0.000000808 29 6 0.000001109 0.000000879 0.000000323 30 6 0.000000480 -0.000000220 -0.000000190 31 6 0.000000110 -0.000000558 -0.000000408 32 1 -0.000003015 0.000003059 0.000002476 33 1 -0.000002316 0.000000720 0.000000815 34 1 0.000000538 0.000000433 0.000000199 35 1 0.000000339 -0.000002022 -0.000001345 36 1 -0.000000675 -0.000003174 -0.000001870 37 1 -0.000001276 -0.000001888 -0.000000972 38 1 -0.000001231 -0.000000683 -0.000000196 39 1 0.000001386 0.000001924 0.000000995 40 1 0.000001324 0.000000726 0.000000234 41 1 0.000001449 0.000001837 0.000000921 42 1 0.000001364 0.000001141 0.000000483 43 1 0.000000147 -0.000000821 -0.000000540 44 1 -0.000001857 -0.000001090 -0.000000344 45 1 -0.000001697 -0.000000508 -0.000000096 46 1 0.000002725 -0.000000446 -0.000000752 47 1 0.000002732 -0.000001934 -0.000001738 48 1 0.000002610 -0.000000966 -0.000001077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003174 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000096 RMS 0.000000028 Search for a local minimum. Step number 99 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 99 DE= -2.09D-11 DEPred=-1.34D-11 R= 1.56D+00 Trust test= 1.56D+00 RLast= 2.84D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00229 0.00282 0.00313 0.00444 0.00715 Eigenvalues --- 0.00873 0.00968 0.01526 0.01618 0.01658 Eigenvalues --- 0.01812 0.01906 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02182 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02291 0.02325 0.02434 Eigenvalues --- 0.02494 0.02644 0.03010 0.03398 0.04685 Eigenvalues --- 0.04813 0.04899 0.05259 0.05533 0.05571 Eigenvalues --- 0.05639 0.06066 0.06211 0.06737 0.07307 Eigenvalues --- 0.07369 0.08469 0.08507 0.09383 0.12782 Eigenvalues --- 0.15294 0.15752 0.15866 0.15935 0.15991 Eigenvalues --- 0.16000 0.16002 0.16006 0.16009 0.16022 Eigenvalues --- 0.16053 0.16108 0.16230 0.17169 0.18623 Eigenvalues --- 0.19285 0.20731 0.21416 0.22014 0.22187 Eigenvalues --- 0.22590 0.22981 0.23450 0.23779 0.24006 Eigenvalues --- 0.24434 0.24741 0.24969 0.24997 0.25109 Eigenvalues --- 0.25289 0.25513 0.25833 0.26108 0.27838 Eigenvalues --- 0.28067 0.29336 0.29870 0.30365 0.30728 Eigenvalues --- 0.32032 0.33815 0.34393 0.34464 0.34590 Eigenvalues --- 0.34611 0.34852 0.34914 0.35001 0.35308 Eigenvalues --- 0.35369 0.35392 0.35423 0.35434 0.35465 Eigenvalues --- 0.35660 0.35923 0.36101 0.36855 0.37244 Eigenvalues --- 0.41142 0.41484 0.42310 0.42323 0.42967 Eigenvalues --- 0.43095 0.43831 0.45379 0.46395 0.46604 Eigenvalues --- 0.46825 0.46985 0.47262 0.47417 0.47810 Eigenvalues --- 0.48299 0.48842 0.49563 0.52022 0.52474 Eigenvalues --- 0.53799 0.54318 0.55168 0.56321 0.59533 Eigenvalues --- 0.64093 0.67692 1.25990 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-1.75457854D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.29483671D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002472 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 0.00000 0.00000 0.00000 0.00000 3.27922 R2 3.24077 -0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R4 2.54429 0.00000 0.00000 0.00000 0.00000 2.54429 R5 2.65515 -0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.84976 0.00000 0.00000 0.00000 0.00000 1.84976 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54119 0.00000 0.00000 0.00000 0.00000 2.54119 R9 2.72580 -0.00000 0.00000 -0.00000 -0.00000 2.72580 R10 2.49746 0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49830 0.00000 0.00000 0.00000 0.00000 2.49830 R13 2.46475 -0.00000 0.00000 0.00000 0.00000 2.46475 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06076 -0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70029 0.00000 0.00000 0.00000 0.00000 2.70029 R33 2.65167 0.00000 0.00000 -0.00000 -0.00000 2.65167 R34 2.65127 0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 -0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65140 0.00000 0.00000 -0.00000 -0.00000 2.65140 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64971 0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 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 1.56443 -0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85047 -0.00000 0.00000 0.00000 0.00000 1.85047 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11243 0.00000 0.00000 0.00000 0.00000 2.11243 A5 2.25108 0.00000 0.00000 -0.00000 -0.00000 2.25108 A6 1.78642 0.00000 0.00000 -0.00000 -0.00000 1.78642 A7 1.78448 -0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96125 0.00000 0.00000 -0.00000 -0.00000 1.96125 A9 2.01067 0.00000 0.00000 0.00000 0.00000 2.01067 A10 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A11 2.15103 -0.00000 0.00000 -0.00000 -0.00000 2.15103 A12 1.92756 0.00000 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 1.94258 -0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90267 0.00000 0.00000 -0.00000 -0.00000 1.90267 A17 1.86640 -0.00000 0.00000 0.00000 0.00000 1.86640 A18 1.93475 0.00000 0.00000 -0.00000 -0.00000 1.93475 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89779 -0.00000 0.00000 -0.00000 -0.00000 1.89779 A21 1.91674 -0.00000 0.00000 0.00000 0.00000 1.91674 A22 1.93029 -0.00000 0.00000 -0.00000 -0.00000 1.93029 A23 1.87349 -0.00000 0.00000 -0.00000 -0.00000 1.87349 A24 1.91044 0.00000 0.00000 0.00000 0.00000 1.91044 A25 1.90219 0.00000 0.00000 -0.00000 -0.00000 1.90219 A26 1.93023 -0.00000 0.00000 0.00000 0.00000 1.93024 A27 1.93974 -0.00000 0.00000 -0.00000 -0.00000 1.93973 A28 1.91418 0.00000 0.00000 -0.00000 -0.00000 1.91418 A29 1.89003 0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91405 0.00000 0.00000 0.00000 0.00000 1.91405 A31 1.90935 0.00000 0.00000 -0.00000 -0.00000 1.90935 A32 1.89582 -0.00000 0.00000 0.00000 0.00000 1.89582 A33 1.92139 -0.00000 0.00000 0.00000 0.00000 1.92139 A34 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A35 1.92829 0.00000 0.00000 -0.00000 -0.00000 1.92829 A36 1.89764 -0.00000 0.00000 -0.00000 -0.00000 1.89764 A37 1.89452 -0.00000 0.00000 -0.00000 -0.00000 1.89452 A38 1.89240 -0.00000 0.00000 -0.00000 -0.00000 1.89240 A39 1.98203 -0.00000 0.00000 -0.00000 -0.00000 1.98203 A40 2.15581 0.00000 0.00000 0.00000 0.00000 2.15581 A41 2.14534 -0.00000 0.00000 -0.00000 -0.00000 2.14534 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10815 0.00000 0.00000 0.00000 0.00000 2.10815 A44 2.24822 -0.00000 0.00000 -0.00000 -0.00000 2.24822 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08372 -0.00000 0.00000 -0.00000 -0.00000 2.08372 A47 2.20895 0.00000 0.00000 -0.00000 -0.00000 2.20894 A48 2.11562 0.00000 0.00000 0.00000 0.00000 2.11562 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07813 0.00000 0.00000 0.00000 0.00000 2.07813 A51 2.10696 0.00000 0.00000 -0.00000 -0.00000 2.10696 A52 2.09791 0.00000 0.00000 -0.00000 -0.00000 2.09791 A53 2.07814 -0.00000 0.00000 0.00000 0.00000 2.07814 A54 2.08860 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A55 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A56 2.09302 -0.00000 0.00000 0.00000 0.00000 2.09302 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09348 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.11950 A78 2.08233 0.00000 0.00000 0.00000 0.00000 2.08233 A79 2.11929 0.00000 0.00000 0.00000 0.00000 2.11930 A80 2.08156 -0.00000 0.00000 -0.00000 -0.00000 2.08156 A81 2.08326 0.00000 0.00000 0.00000 0.00000 2.08326 A82 2.05437 -0.00000 0.00000 -0.00000 -0.00000 2.05437 A83 2.14550 0.00000 0.00000 0.00000 0.00000 2.14550 A84 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14206 -0.00000 0.00000 -0.00000 -0.00000 3.14206 D1 0.00074 -0.00000 0.00000 -0.00000 -0.00000 0.00074 D2 3.14059 -0.00000 0.00000 0.00000 0.00000 3.14060 D3 0.00746 0.00000 0.00000 0.00000 0.00000 0.00746 D4 -3.10984 0.00000 0.00000 0.00000 0.00000 -3.10984 D5 1.28385 0.00000 0.00000 0.00000 0.00000 1.28385 D6 -0.82652 -0.00000 0.00000 0.00000 0.00000 -0.82652 D7 -2.93371 0.00000 0.00000 0.00000 0.00000 -2.93370 D8 0.00848 0.00000 0.00000 0.00000 0.00000 0.00848 D9 3.06138 -0.00000 0.00000 -0.00000 -0.00000 3.06138 D10 -0.01004 -0.00000 0.00000 -0.00000 -0.00000 -0.01004 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3.13079 -0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.129004D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995443 7.984297 6.706314 2 9 0 -2.014304 10.796738 2.824211 3 9 0 2.463734 9.476355 0.054276 4 8 0 1.049214 8.394196 4.507366 5 7 0 1.083037 11.160035 5.095512 6 7 0 2.108695 10.875571 5.924550 7 7 0 2.700866 12.490041 4.453928 8 7 0 -0.529432 7.361499 6.476604 9 7 0 3.814988 4.264235 11.912593 10 6 0 3.051104 11.699984 5.501665 11 6 0 1.454072 12.114993 4.224473 12 6 0 -0.144468 10.404109 5.144607 13 6 0 -0.084091 9.167662 4.204841 14 6 0 -1.387654 8.322020 4.372604 15 6 0 -1.376628 7.099756 3.447386 16 6 0 -1.519683 7.874238 5.800090 17 6 0 -2.201416 7.296718 8.061959 18 6 0 -0.888169 7.035720 7.764634 19 6 0 3.016088 4.736457 11.211060 20 6 0 0.111762 6.450624 8.664182 21 6 0 -0.089859 6.417299 10.052424 22 6 0 0.857267 5.852845 10.892011 23 6 0 2.034529 5.316022 10.349379 24 6 0 2.251854 5.351039 8.964599 25 6 0 1.295149 5.914801 8.134202 26 6 0 0.062856 9.644521 2.768859 27 6 0 1.203647 9.323509 2.033387 28 6 0 1.350567 9.800492 0.738768 29 6 0 0.394176 10.599685 0.128427 30 6 0 -0.749346 10.926288 0.851620 31 6 0 -0.894017 10.448222 2.145030 32 1 0 4.024366 11.736127 5.972258 33 1 0 0.792792 12.501740 3.462260 34 1 0 0.850015 7.941966 5.352325 35 1 0 -2.242499 8.956745 4.125404 36 1 0 -2.739548 7.104409 8.979628 37 1 0 -0.985682 6.851857 10.484656 38 1 0 0.697483 5.832405 11.965095 39 1 0 3.163822 4.934653 8.549074 40 1 0 1.454563 5.937055 7.061517 41 1 0 1.972605 8.706129 2.481040 42 1 0 0.543385 10.955657 -0.885229 43 1 0 -1.529824 11.547840 0.425535 44 1 0 -0.974926 11.057091 4.874122 45 1 0 -0.276427 10.078953 6.177754 46 1 0 -0.498371 6.482905 3.651087 47 1 0 -2.273730 6.494760 3.601388 48 1 0 -1.346475 7.412751 2.400484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893177 0.000000 3 F 8.733754 5.428514 0.000000 4 O 4.621973 4.241504 4.796035 0.000000 5 N 5.414239 3.858019 5.491372 2.827883 0.000000 6 N 5.918011 5.159209 6.045161 3.047644 1.349147 7 N 7.604137 5.268404 5.338116 4.416646 2.190415 8 N 2.553793 5.229311 7.394454 2.726991 4.351591 9 N 9.344848 12.619546 13.023509 8.918715 10.074136 10 C 7.198489 5.800256 5.913001 3.990543 2.080815 11 C 6.558991 3.965874 5.037100 3.753434 1.344738 12 C 4.052465 3.005774 5.794387 2.422953 1.442429 13 C 4.016676 2.878498 4.879948 1.405044 2.474880 14 C 2.853987 2.985706 5.900309 2.441658 3.831610 15 C 3.744807 3.802979 5.648876 2.946835 5.025149 16 C 1.735287 4.200180 7.172780 2.922451 4.250534 17 C 1.714940 6.302314 9.520370 4.940261 5.874747 18 C 2.541740 6.310405 8.754517 4.026003 5.293376 19 C 8.184113 11.505264 12.134479 7.885883 9.077387 20 C 3.979965 7.583807 9.424294 4.683525 5.988099 21 C 4.700463 8.667759 10.762975 5.996105 6.959900 22 C 6.075074 9.888246 11.539804 6.874518 7.862356 23 C 6.759603 10.151820 11.112234 6.676460 7.915866 24 C 6.290312 9.249871 9.821252 5.529382 7.076750 25 C 4.973013 7.936107 8.907046 4.400207 6.065567 26 C 5.254815 2.375976 3.627872 2.357673 2.958186 27 C 6.423557 3.626432 2.351183 2.647272 3.572672 28 C 7.602498 4.082148 1.346378 4.033710 4.571777 29 C 7.848463 3.620339 2.355936 4.946551 5.045836 30 C 6.926594 2.346916 3.614131 4.796956 4.628486 31 C 5.593946 1.355652 4.073115 3.684536 3.622260 32 H 7.993296 6.874459 6.524160 4.708072 3.122816 33 H 6.729183 3.345732 4.853798 4.246165 2.133525 34 H 4.077085 4.769215 5.746979 0.978850 3.236699 35 H 2.858964 2.265116 6.244414 3.361210 4.105458 36 H 2.451050 7.214460 10.600103 6.001616 6.793130 37 H 4.426898 8.677705 11.295100 6.499815 7.202976 38 H 6.776660 10.749612 12.580367 7.893301 8.701923 39 H 7.115662 9.692837 9.658094 5.724981 7.417016 40 H 4.911204 7.321497 7.914954 3.567286 5.593096 41 H 6.561667 4.514848 2.592999 2.248544 3.694381 42 H 8.887283 4.508544 2.599758 5.991413 6.008515 43 H 7.368518 2.559789 4.514131 5.766997 5.365270 44 H 4.108708 2.313055 6.128133 3.364916 2.072395 45 H 3.472752 3.844696 6.735621 2.717705 2.046491 46 H 4.221843 4.646604 5.538218 2.604086 5.144196 47 H 3.518544 4.379307 6.626875 3.933269 5.938441 48 H 4.646066 3.475185 4.927559 3.337890 5.216113 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428677 6.389678 0.000000 9 N 9.081733 11.159608 7.616890 0.000000 10 C 1.321598 1.358164 5.709045 9.847532 0.000000 11 C 2.203397 1.322046 5.621573 11.239018 2.086615 12 C 2.430501 3.595007 3.343634 9.958966 3.466766 13 C 3.268434 4.342376 2.936232 9.932565 4.233657 14 C 4.599306 5.839093 2.466974 10.019209 5.691045 15 C 5.704436 6.833319 3.156328 10.327284 6.707232 16 C 4.710480 6.397720 1.304289 8.879952 5.968039 17 C 5.996147 8.001304 2.305012 7.760184 7.316613 18 C 5.206876 7.320625 1.376171 6.856120 6.511087 19 C 8.152256 10.289619 6.471216 1.163350 9.004950 20 C 5.574360 7.804118 2.454857 5.389467 6.796839 21 C 6.461361 8.718343 3.724410 4.831537 7.647341 22 C 7.174227 9.428687 4.867730 3.509043 8.249715 23 C 7.105857 9.309506 5.075062 2.592283 8.080144 24 C 6.307365 8.456542 4.238823 3.509302 7.275975 25 C 5.491235 7.665131 2.858262 4.832204 6.594086 26 C 3.957186 4.230312 4.394356 11.253170 4.541231 27 C 4.285926 4.257654 5.157055 11.402372 4.592351 28 C 5.350036 4.781150 6.511977 12.711329 5.402322 29 C 6.050680 5.253972 7.185976 13.809651 6.094392 30 C 5.822851 5.227419 6.663072 13.695300 6.055159 31 C 4.845996 4.735316 5.331352 12.482857 5.328967 32 H 2.100625 2.150666 6.334731 9.547806 1.081667 33 H 3.230928 2.150416 6.103821 12.181884 3.146738 34 H 3.243110 4.991769 1.871848 8.084175 4.357729 35 H 5.084458 6.085143 3.317763 10.924886 6.118961 36 H 6.860075 8.892980 3.349006 7.722100 8.169895 37 H 6.823490 9.041539 4.066003 5.637485 8.039289 38 H 7.994575 10.235003 5.828120 3.490093 9.041236 39 H 6.579965 8.606302 4.881069 3.490951 7.420857 40 H 5.109748 7.162012 2.511453 5.648263 6.180083 41 H 4.072194 4.329047 4.902320 10.586737 4.387540 42 H 6.987824 5.959501 8.262293 14.807524 6.901818 43 H 6.627966 5.917299 7.425744 14.614049 6.839236 44 H 3.262678 3.967537 4.052631 10.891568 4.125050 45 H 2.527354 4.201094 2.745520 9.134495 3.762618 46 H 5.591149 6.853127 2.959127 9.580190 6.575814 47 H 6.617722 7.836889 3.472848 10.541530 7.685003 48 H 6.028960 6.810027 4.157516 11.270939 6.880145 11 12 13 14 15 11 C 0.000000 12 C 2.515770 0.000000 13 C 3.324619 1.554222 0.000000 14 C 4.741729 2.544915 1.562861 0.000000 15 C 5.811138 3.913760 2.553551 1.532996 0.000000 16 C 5.413852 2.953155 2.505731 1.501884 2.481028 17 C 7.162728 4.732638 4.781303 3.914689 4.691838 18 C 6.619504 4.331706 4.226563 3.661955 4.345264 19 C 10.280811 8.883313 8.850638 8.888964 9.227988 20 C 7.321058 5.299350 5.225550 4.916097 5.463665 21 C 8.295327 6.323315 6.462101 6.129648 6.763730 22 C 9.166610 7.399334 7.522792 7.323876 7.871944 23 C 9.169374 7.597784 7.555066 7.514599 7.902860 24 C 8.297971 6.772608 6.532881 6.569563 6.831071 25 C 7.331686 5.582478 5.284249 5.209775 5.523473 26 C 3.187087 2.502825 1.520208 2.534756 3.001390 27 C 3.557521 3.558764 2.529382 3.631771 3.688128 28 C 4.185423 4.691578 3.804258 4.784193 4.697678 29 C 4.494122 5.048807 4.347020 5.135730 5.138165 30 C 4.200501 4.366725 3.844402 4.425719 4.666244 31 C 3.551863 3.092124 2.557076 3.118734 3.625089 32 H 3.131246 4.454038 5.157537 6.595831 7.552592 33 H 1.080664 2.847596 3.526532 4.801368 5.821343 34 H 4.364756 2.663512 1.921355 2.472136 3.048942 35 H 4.863022 2.745063 2.170144 1.093044 2.158205 36 H 8.081083 5.685934 5.840125 4.953268 5.697655 37 H 8.534804 6.468559 6.753657 6.299217 7.052478 38 H 9.998028 8.253994 8.482708 8.257838 8.857735 39 H 8.554689 7.242247 6.880382 7.045076 7.164536 40 H 6.798215 5.117227 4.578741 4.582194 4.735975 41 H 3.863779 3.802594 2.722958 3.875164 3.838179 42 H 5.318126 6.093953 5.431341 6.189489 6.109499 43 H 4.863870 5.049453 4.694523 5.099558 5.379638 44 H 2.727861 1.090508 2.193505 2.811135 4.225806 45 H 3.309893 1.091115 2.181703 2.753217 4.188193 46 H 5.988424 4.210901 2.772398 2.166508 1.092399 47 H 6.772870 4.711506 3.507575 2.172276 1.092945 48 H 5.768975 4.233586 2.815854 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726415 6.610153 5.692775 0.000000 20 C 3.590448 2.535615 1.466761 4.226117 0.000000 21 C 4.716928 3.032161 2.500745 3.716796 1.403202 22 C 5.971900 4.410160 3.771767 2.451249 2.424116 23 C 6.314501 5.205639 4.263852 1.428932 2.797185 24 C 5.532192 4.942878 3.760028 2.451194 2.424733 25 C 4.148585 3.760437 2.481918 3.717147 1.402993 26 C 3.850544 6.217396 5.715597 10.202030 6.705088 27 C 4.868774 7.214293 6.515893 10.419005 7.308428 28 C 6.129092 8.515550 7.875195 11.751055 8.693011 29 C 6.577133 8.977061 8.523961 12.809240 9.494924 30 C 5.864792 8.201907 7.933823 12.641618 9.044844 31 C 4.514013 6.830177 6.574584 11.406405 7.713088 32 H 6.758721 7.926889 7.031318 8.800969 7.105735 33 H 5.676863 7.564045 7.156356 11.193149 8.008733 34 H 2.412581 4.131548 3.108343 7.020821 3.706415 35 H 2.121051 4.272452 4.332268 9.781109 5.694181 36 H 3.491443 1.081058 2.215522 6.611644 2.942263 37 H 4.824477 2.746884 2.727972 4.584403 2.163214 38 H 6.862375 5.077627 4.648240 2.673125 3.409001 39 H 6.175217 5.882382 4.631249 2.673439 3.409764 40 H 3.766964 4.026879 2.681386 4.593311 2.152999 41 H 4.889193 7.110242 6.236237 9.646782 6.839684 42 H 7.644925 10.048579 9.603925 13.824359 10.567538 43 H 6.510092 8.765732 8.639058 13.542075 9.826074 44 H 3.359276 5.080059 4.953182 9.799765 6.063414 45 H 2.559118 3.872550 3.486213 8.044693 4.415629 46 H 2.756283 4.797754 4.168790 8.517904 5.050191 47 H 2.702931 4.532665 4.420976 9.432969 5.596821 48 H 3.435155 5.726839 5.396879 10.189247 6.502773 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411227 1.403059 0.000000 24 C 2.793545 2.431378 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967973 8.999638 8.949172 7.849388 6.649531 27 C 8.626944 9.520542 9.268551 8.057354 6.989106 28 C 10.013242 10.904843 10.627423 9.395437 8.354287 29 C 10.780184 11.772922 11.622208 10.444002 9.319459 30 C 10.267459 11.363560 11.376840 10.291309 9.073642 31 C 8.911896 10.034648 10.110747 9.076580 7.823972 32 H 7.865401 8.297439 8.020997 7.270849 6.783101 33 H 9.012756 9.970616 10.030398 9.139864 8.091179 34 H 5.029801 5.920523 5.767946 4.661177 3.470790 35 H 6.797957 8.064101 8.383657 7.524503 6.151329 36 H 2.940045 4.261537 5.278860 5.290428 4.290536 37 H 1.085433 2.135516 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144950 1.084695 41 H 8.174249 8.951516 8.567813 7.305555 6.341033 42 H 11.858749 12.839026 12.658808 11.460790 10.359803 43 H 11.003315 12.152296 12.248382 11.207901 9.956664 44 H 7.008982 8.164319 8.484995 7.726781 6.498039 45 H 5.334378 6.431910 6.740066 6.042506 4.861862 46 H 6.414694 7.393626 7.255640 6.089192 4.861870 47 H 6.811105 7.960426 8.092336 7.110066 5.798246 48 H 7.818068 8.910433 8.888892 7.764421 6.488263 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789203 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507281 5.412199 6.187512 6.972815 7.047347 33 H 3.029408 3.508794 3.876243 3.858905 3.416969 34 H 3.192587 3.612349 4.998958 5.878807 5.632094 35 H 2.761868 4.048083 5.009125 5.062325 4.101983 36 H 7.271815 8.289961 9.586954 10.019029 9.199575 37 H 8.272359 9.073377 10.446762 11.099626 10.461942 38 H 9.975256 10.539584 11.924875 12.764234 12.310576 39 H 8.075254 8.096822 9.378974 10.520020 10.510156 40 H 5.840296 6.067381 7.410405 8.422130 8.265137 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383488 2.165421 1.084906 44 H 2.739430 3.977595 4.907964 4.960371 4.030945 45 H 3.453173 4.465097 5.683944 6.108619 5.413810 46 H 3.330033 3.685492 4.786080 5.491234 5.257724 47 H 4.009206 4.748957 5.679612 6.002465 5.433546 48 H 2.665091 3.207627 3.966944 4.283533 3.885934 31 32 33 34 35 31 C 0.000000 32 H 6.363715 0.000000 33 H 2.966034 4.162851 0.000000 34 H 4.428285 4.985628 4.936311 0.000000 35 H 2.822195 7.099960 4.713782 3.478327 0.000000 36 H 7.829355 8.731988 8.488225 5.171440 5.219359 37 H 9.082489 8.325768 9.186849 5.558681 6.815440 38 H 10.966874 9.046335 10.806818 6.942783 8.936764 39 H 9.374289 7.323972 9.421161 4.961536 8.060670 40 H 7.073775 6.435807 7.515829 2.703050 5.604245 41 H 3.371248 5.057590 4.094071 3.176229 4.531428 42 H 3.392062 7.729908 4.620956 6.934222 6.071510 43 H 2.137773 7.851791 3.940326 6.552803 4.572823 44 H 2.797358 5.163323 2.684248 3.641853 2.564912 45 H 4.096418 4.613596 3.793025 2.552825 3.055639 46 H 4.260104 7.310221 6.158663 2.615571 3.063796 47 H 4.433334 8.529887 6.745867 3.862378 2.517328 48 H 3.079620 7.764991 5.621534 3.717257 2.482363 36 37 38 39 40 36 H 0.000000 37 H 2.324852 0.000000 38 H 4.726964 2.462525 0.000000 39 H 6.304205 4.963924 4.307898 0.000000 40 H 4.757356 4.302272 4.962781 2.477742 0.000000 41 H 8.185447 8.731990 9.991572 7.243208 5.377444 42 H 11.087162 12.184149 13.834821 11.494575 9.442848 43 H 9.714938 11.114597 13.068609 11.478521 9.188239 44 H 5.965968 7.011576 8.965278 8.253409 6.074692 45 H 4.771308 5.428314 7.243962 6.627390 4.575224 46 H 5.813991 6.860850 8.424722 6.308646 3.967737 47 H 5.432691 7.011844 8.900472 7.515351 5.117000 48 H 6.732078 8.111634 9.907423 8.018036 5.634600 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465624 5.956985 4.509842 0.000000 45 H 4.539656 7.164246 6.067673 1.773165 0.000000 46 H 3.523841 6.455148 6.092754 4.758792 4.400552 47 H 4.916980 6.925711 6.014405 4.911376 4.844927 48 H 3.563089 5.188416 4.586175 4.420198 4.745672 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327057 0.0737501 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8660782625 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8116717927 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= 0.000018 0.000005 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 197. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2365 855. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3271. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 2836 2429. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 A.U. after 3 cycles NFock= 3 Conv=0.57D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000215 -0.000003005 -0.000001904 2 9 -0.000000494 -0.000001604 -0.000000894 3 9 0.000002091 0.000002632 0.000001304 4 8 0.000000640 0.000000695 0.000000464 5 7 -0.000001945 0.000000576 0.000000889 6 7 -0.000002464 0.000001576 0.000001168 7 7 -0.000002637 0.000002180 0.000001904 8 7 0.000000438 -0.000000865 -0.000000676 9 7 0.000000110 0.000001985 0.000001213 10 6 -0.000002677 0.000002290 0.000001995 11 6 -0.000002570 0.000001046 0.000001178 12 6 -0.000001319 -0.000000262 0.000000036 13 6 0.000000072 -0.000000148 -0.000000162 14 6 0.000000761 -0.000001252 -0.000000964 15 6 0.000002309 -0.000001223 -0.000001184 16 6 0.000000395 -0.000001619 -0.000001087 17 6 -0.000000306 -0.000002576 -0.000001525 18 6 0.000000020 -0.000001404 -0.000000869 19 6 0.000000226 0.000001326 0.000001006 20 6 0.000000023 -0.000000679 -0.000000461 21 6 -0.000000675 -0.000001086 -0.000000568 22 6 -0.000000839 -0.000000303 -0.000000094 23 6 0.000000085 0.000000709 0.000000350 24 6 0.000000824 0.000001099 0.000000464 25 6 0.000000707 0.000000467 0.000000146 26 6 0.000000527 0.000000177 -0.000000018 27 6 0.000001077 0.000001282 0.000000655 28 6 0.000001542 0.000001549 0.000000724 29 6 0.000001128 0.000000860 0.000000338 30 6 0.000000385 -0.000000202 -0.000000221 31 6 0.000000221 -0.000000577 -0.000000284 32 1 -0.000002995 0.000003056 0.000002489 33 1 -0.000002311 0.000000713 0.000000812 34 1 0.000000566 0.000000484 0.000000151 35 1 0.000000359 -0.000001988 -0.000001316 36 1 -0.000000728 -0.000003130 -0.000001886 37 1 -0.000001296 -0.000001905 -0.000000961 38 1 -0.000001227 -0.000000700 -0.000000196 39 1 0.000001401 0.000001933 0.000000982 40 1 0.000001350 0.000000703 0.000000216 41 1 0.000001457 0.000001850 0.000000892 42 1 0.000001370 0.000001148 0.000000461 43 1 0.000000158 -0.000000808 -0.000000561 44 1 -0.000001819 -0.000001014 -0.000000332 45 1 -0.000001729 -0.000000674 -0.000000130 46 1 0.000002689 -0.000000426 -0.000000765 47 1 0.000002720 -0.000001924 -0.000001710 48 1 0.000002594 -0.000000962 -0.000001067 ------------------------------------------------------------------- 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 0.000000210 RMS 0.000000038 Search for a local minimum. Step number 100 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 100 DE= -4.09D-12 DEPred=-1.13D-11 R= 3.63D-01 Trust test= 3.63D-01 RLast= 8.88D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00204 0.00274 0.00315 0.00433 0.00769 Eigenvalues --- 0.00869 0.00967 0.01524 0.01621 0.01658 Eigenvalues --- 0.01812 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02181 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02291 0.02326 0.02440 Eigenvalues --- 0.02495 0.02626 0.03010 0.03398 0.04683 Eigenvalues --- 0.04815 0.04894 0.05266 0.05535 0.05580 Eigenvalues --- 0.05639 0.06083 0.06223 0.06742 0.07334 Eigenvalues --- 0.07388 0.08475 0.08510 0.09373 0.12770 Eigenvalues --- 0.15338 0.15793 0.15843 0.15953 0.15991 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16054 0.16114 0.16229 0.17134 0.18621 Eigenvalues --- 0.19428 0.20727 0.21499 0.22021 0.22210 Eigenvalues --- 0.22630 0.22980 0.23445 0.23784 0.23996 Eigenvalues --- 0.24441 0.24747 0.24974 0.25004 0.25105 Eigenvalues --- 0.25292 0.25556 0.25833 0.26108 0.27805 Eigenvalues --- 0.28043 0.29320 0.29857 0.30357 0.30713 Eigenvalues --- 0.32150 0.33817 0.34395 0.34464 0.34608 Eigenvalues --- 0.34613 0.34859 0.34924 0.34999 0.35307 Eigenvalues --- 0.35369 0.35395 0.35425 0.35432 0.35465 Eigenvalues --- 0.35661 0.35923 0.36103 0.36846 0.37276 Eigenvalues --- 0.41301 0.41509 0.42267 0.42327 0.42967 Eigenvalues --- 0.43280 0.43855 0.45379 0.46355 0.46594 Eigenvalues --- 0.46830 0.47049 0.47265 0.47456 0.47824 Eigenvalues --- 0.48379 0.48827 0.49570 0.52042 0.52604 Eigenvalues --- 0.54065 0.54249 0.55036 0.56279 0.59612 Eigenvalues --- 0.64343 0.67896 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-1.88637388D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04082167D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002547 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 -0.00000 0.00000 -0.00000 -0.00000 3.27922 R2 3.24077 0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R4 2.54429 -0.00000 0.00000 -0.00000 -0.00000 2.54428 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.84976 -0.00000 0.00000 -0.00000 -0.00000 1.84976 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54119 -0.00000 0.00000 0.00000 0.00000 2.54119 R9 2.72580 -0.00000 0.00000 -0.00000 -0.00000 2.72580 R10 2.49746 -0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49830 0.00000 0.00000 0.00000 0.00000 2.49831 R13 2.46475 -0.00000 0.00000 0.00000 0.00000 2.46475 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19841 -0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 -0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 -0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 -0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06555 -0.00000 0.00000 0.00000 0.00000 2.06555 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 -0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 -0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70029 0.00000 0.00000 0.00000 0.00000 2.70029 R33 2.65167 -0.00000 0.00000 0.00000 0.00000 2.65167 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65140 0.00000 0.00000 0.00000 0.00000 2.65140 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64971 0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 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 1.56443 -0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85047 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 0.000131 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-9.482665D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995445 7.984293 6.706311 2 9 0 -2.014305 10.796748 2.824214 3 9 0 2.463712 9.476338 0.054258 4 8 0 1.049211 8.394201 4.507362 5 7 0 1.083046 11.160026 5.095519 6 7 0 2.108683 10.875566 5.924584 7 7 0 2.700902 12.490005 4.453949 8 7 0 -0.529431 7.361507 6.476603 9 7 0 3.814997 4.264255 11.912595 10 6 0 3.051110 11.699962 5.501706 11 6 0 1.454110 12.114967 4.224473 12 6 0 -0.144468 10.404114 5.144602 13 6 0 -0.084093 9.167666 4.204838 14 6 0 -1.387657 8.322026 4.372603 15 6 0 -1.376635 7.099762 3.447385 16 6 0 -1.519684 7.874243 5.800089 17 6 0 -2.201418 7.296712 8.061955 18 6 0 -0.888168 7.035722 7.764631 19 6 0 3.016095 4.736474 11.211061 20 6 0 0.111764 6.450629 8.664180 21 6 0 -0.089873 6.417273 10.052419 22 6 0 0.857255 5.852823 10.892007 23 6 0 2.034535 5.316035 10.349379 24 6 0 2.251876 5.351082 8.964602 25 6 0 1.295168 5.914840 8.134205 26 6 0 0.062850 9.644523 2.768854 27 6 0 1.203635 9.323503 2.033376 28 6 0 1.350551 9.800482 0.738755 29 6 0 0.394160 10.599678 0.128418 30 6 0 -0.749357 10.926289 0.851616 31 6 0 -0.894023 10.448226 2.145028 32 1 0 4.024362 11.736102 5.972320 33 1 0 0.792850 12.501708 3.462238 34 1 0 0.850013 7.941973 5.352322 35 1 0 -2.242502 8.956752 4.125405 36 1 0 -2.739552 7.104401 8.979622 37 1 0 -0.985710 6.851804 10.484649 38 1 0 0.697459 5.832359 11.965088 39 1 0 3.163857 4.934722 8.549079 40 1 0 1.454595 5.937116 7.061521 41 1 0 1.972593 8.706121 2.481027 42 1 0 0.543365 10.955647 -0.885240 43 1 0 -1.529834 11.547843 0.425533 44 1 0 -0.974917 11.057105 4.874112 45 1 0 -0.276437 10.078957 6.177748 46 1 0 -0.498378 6.482909 3.651083 47 1 0 -2.273737 6.494766 3.601391 48 1 0 -1.346486 7.412756 2.400482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893180 0.000000 3 F 8.733751 5.428514 0.000000 4 O 4.621974 4.241503 4.796037 0.000000 5 N 5.414243 3.858028 5.491390 2.827873 0.000000 6 N 5.917997 5.159218 6.045214 3.047650 1.349146 7 N 7.604141 5.268428 5.338139 4.416622 2.190415 8 N 2.553793 5.229309 7.394453 2.726990 4.351577 9 N 9.344849 12.619544 13.023516 8.918716 10.074113 10 C 7.198479 5.800274 5.913056 3.990536 2.080815 11 C 6.559003 3.965895 5.037097 3.753407 1.344738 12 C 4.052473 3.005770 5.794392 2.422952 1.442429 13 C 4.016679 2.878497 4.879949 1.405045 2.474879 14 C 2.853986 2.985707 5.900304 2.441659 3.831609 15 C 3.744801 3.802982 5.648867 2.946838 5.025149 16 C 1.735287 4.200180 7.172777 2.922451 4.250528 17 C 1.714940 6.302316 9.520368 4.940263 5.874746 18 C 2.541740 6.310406 8.754517 4.026004 5.293366 19 C 8.184114 11.505262 12.134484 7.885884 9.077365 20 C 3.979966 7.583807 9.424295 4.683526 5.988084 21 C 4.700462 8.667767 10.762988 5.996116 6.959907 22 C 6.075073 9.888252 11.539817 6.874528 7.862357 23 C 6.759604 10.151819 11.112238 6.676461 7.915845 24 C 6.290314 9.249861 9.821244 5.529372 7.076708 25 C 4.973015 7.936097 8.907037 4.400194 6.065524 26 C 5.254817 2.375976 3.627872 2.357673 2.958195 27 C 6.423556 3.626432 2.351183 2.647273 3.572685 28 C 7.602496 4.082149 1.346378 4.033712 4.571795 29 C 7.848461 3.620339 2.355936 4.946552 5.045855 30 C 6.926594 2.346917 3.614131 4.796957 4.628504 31 C 5.593947 1.355652 4.073115 3.684536 3.622273 32 H 7.993279 6.874478 6.524234 4.708070 3.122816 33 H 6.729207 3.345756 4.853759 4.246130 2.133525 34 H 4.077085 4.769212 5.746981 0.978850 3.236683 35 H 2.858964 2.265117 6.244410 3.361210 4.105460 36 H 2.451048 7.214462 10.600102 6.001618 6.793129 37 H 4.426896 8.677722 11.295121 6.499835 7.203003 38 H 6.776659 10.749623 12.580386 7.893316 8.701936 39 H 7.115664 9.692821 9.658078 5.724962 7.416958 40 H 4.911208 7.321480 7.914933 3.567258 5.593032 41 H 6.561666 4.514848 2.592999 2.248547 3.694390 42 H 8.887281 4.508544 2.599758 5.991414 6.008536 43 H 7.368519 2.559790 4.514131 5.766998 5.365288 44 H 4.108729 2.313049 6.128131 3.364916 2.072396 45 H 3.472752 3.844684 6.735629 2.717708 2.046490 46 H 4.221838 4.646606 5.538208 2.604090 5.144193 47 H 3.518534 4.379310 6.626865 3.933271 5.938439 48 H 4.646061 3.475188 4.927550 3.337895 5.216117 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428655 6.389654 0.000000 9 N 9.081698 11.159552 7.616891 0.000000 10 C 1.321598 1.358164 5.709018 9.847475 0.000000 11 C 2.203397 1.322046 5.621557 11.238981 2.086615 12 C 2.430499 3.595007 3.343633 9.958964 3.466765 13 C 3.268443 4.342372 2.936232 9.932567 4.233661 14 C 4.599305 5.839092 2.466974 10.019211 5.691044 15 C 5.704442 6.833316 3.156331 10.327290 6.707235 16 C 4.710466 6.397711 1.304290 8.879953 5.968024 17 C 5.996125 8.001296 2.305012 7.760185 7.316592 18 C 5.206851 7.320605 1.376171 6.856121 6.511058 19 C 8.152220 10.289566 6.471217 1.163350 9.004895 20 C 5.574329 7.804086 2.454857 5.389468 6.796800 21 C 6.461351 8.718336 3.724413 4.831537 7.647324 22 C 7.174212 9.428670 4.867732 3.509043 8.249689 23 C 7.105822 9.309458 5.075063 2.592283 8.080092 24 C 6.307308 8.456467 4.238822 3.509303 7.275898 25 C 5.491178 7.665062 2.858260 4.832205 6.594014 26 C 3.957212 4.230323 4.394355 11.253172 4.541256 27 C 4.285966 4.257666 5.157054 11.402376 4.592388 28 C 5.350083 4.781176 6.511976 12.711334 5.402372 29 C 6.050723 5.254010 7.185974 13.809654 6.094443 30 C 5.822883 5.227456 6.663071 13.695302 6.055201 31 C 4.846019 4.735342 5.331351 12.482858 5.328996 32 H 2.100625 2.150666 6.334699 9.547733 1.081667 33 H 3.230928 2.150416 6.103810 12.181853 3.146738 34 H 3.243101 4.991740 1.871847 8.084177 4.357709 35 H 5.084457 6.085151 3.317763 10.924887 6.118964 36 H 6.860053 8.892975 3.349007 7.722102 8.169874 37 H 6.823498 9.041558 4.066008 5.637484 8.039295 38 H 7.994572 10.235002 5.828123 3.490093 9.041225 39 H 6.579893 8.606203 4.881067 3.490953 7.420759 40 H 5.109673 7.161919 2.511449 5.648263 6.179991 41 H 4.072235 4.329046 4.902319 10.586742 4.387572 42 H 6.987870 5.959543 8.262292 14.807528 6.901874 43 H 6.627995 5.917341 7.425743 14.614050 6.839277 44 H 3.262673 3.967542 4.052638 10.891571 4.125049 45 H 2.527345 4.201093 2.745516 9.134499 3.762612 46 H 5.591155 6.853116 2.959132 9.580200 6.575813 47 H 6.617722 7.836886 3.472850 10.541536 7.685002 48 H 6.028975 6.810032 4.157519 11.270947 6.880158 11 12 13 14 15 11 C 0.000000 12 C 2.515771 0.000000 13 C 3.324610 1.554222 0.000000 14 C 4.741728 2.544916 1.562860 0.000000 15 C 5.811132 3.913762 2.553552 1.532997 0.000000 16 C 5.413848 2.953156 2.505732 1.501884 2.481028 17 C 7.162731 4.732646 4.781306 3.914689 4.691834 18 C 6.619495 4.331710 4.226565 3.661956 4.345264 19 C 10.280777 8.883312 8.850639 8.888966 9.227994 20 C 7.321039 5.299352 5.225552 4.916098 5.463667 21 C 8.295333 6.323334 6.462113 6.129652 6.763729 22 C 9.166607 7.399348 7.522802 7.323880 7.871945 23 C 9.169343 7.597783 7.555067 7.514601 7.902866 24 C 8.297914 6.772591 6.532872 6.569562 6.831080 25 C 7.331633 5.582460 5.284238 5.209773 5.523482 26 C 3.187086 2.502826 1.520208 2.534755 3.001388 27 C 3.557514 3.558768 2.529382 3.631768 3.688122 28 C 4.185425 4.691582 3.804259 4.784189 4.697671 29 C 4.494136 5.048809 4.347020 5.135726 5.138159 30 C 4.200522 4.366725 3.844402 4.425717 4.666241 31 C 3.551878 3.092123 2.557076 3.118733 3.625088 32 H 3.131246 4.454037 5.157544 6.595829 7.552597 33 H 1.080664 2.847598 3.526516 4.801367 5.821333 34 H 4.364728 2.663509 1.921354 2.472136 3.048945 35 H 4.863031 2.745062 2.170143 1.093044 2.158205 36 H 8.081090 5.685943 5.840128 4.953267 5.697650 37 H 8.534835 6.468593 6.753678 6.299224 7.052474 38 H 9.998040 8.254018 8.482723 8.257843 8.857734 39 H 8.554611 7.242218 6.880366 7.045073 7.164548 40 H 6.798139 5.117192 4.578718 4.582191 4.735989 41 H 3.863762 3.802600 2.722959 3.875161 3.838172 42 H 5.318142 6.093956 5.431341 6.189485 6.109492 43 H 4.863896 5.049452 4.694523 5.099556 5.379636 44 H 2.727870 1.090508 2.193507 2.811143 4.225812 45 H 3.309895 1.091115 2.181702 2.753210 4.188189 46 H 5.988410 4.210903 2.772399 2.166508 1.092399 47 H 6.772867 4.711506 3.507575 2.172276 1.092945 48 H 5.768974 4.233588 2.815856 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726416 6.610154 5.692776 0.000000 20 C 3.590448 2.535615 1.466761 4.226118 0.000000 21 C 4.716931 3.032158 2.500745 3.716796 1.403202 22 C 5.971901 4.410158 3.771767 2.451250 2.424116 23 C 6.314502 5.205640 4.263853 1.428932 2.797186 24 C 5.532191 4.942881 3.760029 2.451195 2.424734 25 C 4.148584 3.760440 2.481919 3.717147 1.402993 26 C 3.850544 6.217398 5.715599 10.202032 6.705089 27 C 4.868772 7.214293 6.515894 10.419009 7.308430 28 C 6.129090 8.515550 7.875195 11.751060 8.693013 29 C 6.577131 8.977061 8.523961 12.809242 9.494925 30 C 5.864791 8.201908 7.933824 12.641619 9.044845 31 C 4.514013 6.830179 6.574585 11.406406 7.713089 32 H 6.758703 7.926858 7.031280 8.800898 7.105685 33 H 5.676865 7.564061 7.156355 11.193120 8.008722 34 H 2.412580 4.131549 3.108343 7.020823 3.706416 35 H 2.121051 4.272452 4.332268 9.781110 5.694181 36 H 3.491442 1.081058 2.215522 6.611647 2.942265 37 H 4.824481 2.746878 2.727973 4.584402 2.163215 38 H 6.862378 5.077624 4.648240 2.673125 3.409001 39 H 6.175215 5.882386 4.631249 2.673440 3.409764 40 H 3.766963 4.026884 2.681388 4.593311 2.152999 41 H 4.889191 7.110243 6.236238 9.646786 6.839686 42 H 7.644923 10.048578 9.603925 13.824363 10.567539 43 H 6.510091 8.765733 8.639058 13.542076 9.826074 44 H 3.359287 5.080078 4.953195 9.799769 6.063424 45 H 2.559112 3.872554 3.486215 8.044696 4.415633 46 H 2.756284 4.797751 4.168791 8.517913 5.050194 47 H 2.702929 4.532657 4.420974 9.432974 5.596821 48 H 3.435155 5.726836 5.396879 10.189254 6.502776 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411228 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967985 8.999649 8.949173 7.849379 6.649521 27 C 8.626957 9.520553 9.268554 8.057346 6.989096 28 C 10.013254 10.904855 10.627426 9.395429 8.354277 29 C 10.780195 11.772933 11.622210 10.443994 9.319450 30 C 10.267469 11.363569 11.376841 10.291300 9.073632 31 C 8.911907 10.034657 10.110748 9.076571 7.823963 32 H 7.865372 8.297401 8.020930 7.270759 6.783018 33 H 9.012770 9.970621 10.030373 9.139814 8.091133 34 H 5.029811 5.920532 5.767947 4.661169 3.470778 35 H 6.797960 8.064104 8.383658 7.524500 6.151326 36 H 2.940040 4.261535 5.278862 5.290435 4.290542 37 H 1.085433 2.135515 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395891 2.144949 1.084694 41 H 8.174262 8.951529 8.567817 7.305547 6.341023 42 H 11.858761 12.839037 12.658810 11.460782 10.359794 43 H 11.003325 12.152305 12.248382 11.207893 9.956655 44 H 7.009009 8.164340 8.485000 7.726771 6.498029 45 H 5.334399 6.431929 6.740069 6.042493 4.861845 46 H 6.414694 7.393628 7.255647 6.089205 4.861882 47 H 6.811097 7.960420 8.092340 7.110079 5.798259 48 H 7.818069 8.910435 8.888898 7.764430 6.488271 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507311 5.412246 6.187575 6.972877 7.047396 33 H 3.029388 3.508758 3.876211 3.858890 3.416972 34 H 3.192587 3.612351 4.998960 5.878808 5.632094 35 H 2.761867 4.048080 5.009122 5.062321 4.101982 36 H 7.271817 8.289962 9.586954 10.019029 9.199576 37 H 8.272379 9.073397 10.446783 11.099646 10.461961 38 H 9.975271 10.539602 11.924893 12.764250 12.310591 39 H 8.075238 8.096805 9.378958 10.520004 10.510140 40 H 5.840275 6.067359 7.410384 8.422110 8.265118 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383489 2.165421 1.084906 44 H 2.739427 3.977593 4.907961 4.960366 4.030939 45 H 3.453173 4.465102 5.683949 6.108620 5.413807 46 H 3.330031 3.685485 4.786071 5.491227 5.257721 47 H 4.009205 4.748951 5.679604 6.002459 5.433543 48 H 2.665091 3.207622 3.966936 4.283526 3.885931 31 32 33 34 35 31 C 0.000000 32 H 6.363749 0.000000 33 H 2.966036 4.162851 0.000000 34 H 4.428285 4.985610 4.936281 0.000000 35 H 2.822195 7.099962 4.713795 3.478326 0.000000 36 H 7.829357 8.731956 8.488246 5.171441 5.219357 37 H 9.082508 8.325761 9.186890 5.558698 6.815447 38 H 10.966888 9.046311 10.806839 6.942796 8.936769 39 H 9.374273 7.323860 9.421088 4.961520 8.060666 40 H 7.073757 6.435706 7.515758 2.703023 5.604240 41 H 3.371248 5.057635 4.094027 3.176231 4.531426 42 H 3.392062 7.729979 4.620943 6.934223 6.071507 43 H 2.137773 7.851839 3.940342 6.552803 4.572822 44 H 2.797352 5.163321 2.684263 3.641854 2.564920 45 H 4.096413 4.613588 3.793031 2.552825 3.055629 46 H 4.260103 7.310223 6.158642 2.615577 3.063796 47 H 4.433334 8.529886 6.745863 3.862381 2.517329 48 H 3.079620 7.765008 5.621523 3.717262 2.482363 36 37 38 39 40 36 H 0.000000 37 H 2.324838 0.000000 38 H 4.726959 2.462524 0.000000 39 H 6.304213 4.963924 4.307899 0.000000 40 H 4.757366 4.302272 4.962781 2.477740 0.000000 41 H 8.185448 8.732011 9.991591 7.243191 5.377420 42 H 11.087161 12.184169 13.834838 11.494559 9.442829 43 H 9.714939 11.114615 13.068623 11.478506 9.188222 44 H 5.965988 7.011618 8.965308 8.253387 6.074667 45 H 4.771313 5.428350 7.243989 6.627366 4.575192 46 H 5.813987 6.860846 8.424721 6.308662 3.967756 47 H 5.432680 7.011829 8.900462 7.515370 5.117024 48 H 6.732073 8.111633 9.907424 8.018048 5.634612 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956555 2.523286 0.000000 44 H 4.465624 5.956980 4.509835 0.000000 45 H 4.539665 7.164248 6.067668 1.773164 0.000000 46 H 3.523833 6.455140 6.092752 4.758797 4.400552 47 H 4.916973 6.925704 6.014403 4.911383 4.844920 48 H 3.563083 5.188409 4.586173 4.420202 4.745668 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327055 0.0737502 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8660704257 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8116639911 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= -0.000021 -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 2907. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 3499 3328. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 377. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2769 367. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000231 -0.000003051 -0.000001869 2 9 -0.000000486 -0.000001592 -0.000001001 3 9 0.000002192 0.000002625 0.000001248 4 8 0.000000620 0.000000839 0.000000082 5 7 -0.000002148 0.000001057 0.000000613 6 7 -0.000001866 0.000001219 0.000001479 7 7 -0.000003139 0.000002129 0.000001802 8 7 0.000000305 -0.000000898 -0.000000589 9 7 0.000000059 0.000002009 0.000001171 10 6 -0.000002741 0.000002230 0.000002032 11 6 -0.000002270 0.000001214 0.000001125 12 6 -0.000001570 -0.000000627 -0.000000021 13 6 0.000000250 -0.000000090 -0.000000167 14 6 0.000000740 -0.000001381 -0.000000906 15 6 0.000002343 -0.000000986 -0.000001005 16 6 0.000000401 -0.000001690 -0.000001131 17 6 -0.000000449 -0.000002490 -0.000001643 18 6 0.000000087 -0.000001392 -0.000000878 19 6 0.000000198 0.000001362 0.000000934 20 6 0.000000058 -0.000000692 -0.000000360 21 6 -0.000000708 -0.000000994 -0.000000681 22 6 -0.000000424 -0.000000492 -0.000000171 23 6 -0.000000109 0.000000779 0.000000468 24 6 0.000000748 0.000001099 0.000000587 25 6 0.000000757 0.000000350 0.000000145 26 6 0.000000463 0.000000187 0.000000141 27 6 0.000001343 0.000001233 0.000000494 28 6 0.000001260 0.000001619 0.000000885 29 6 0.000001154 0.000000873 0.000000322 30 6 0.000000576 -0.000000258 -0.000000246 31 6 0.000000003 -0.000000462 -0.000000395 32 1 -0.000002980 0.000003071 0.000002472 33 1 -0.000002252 0.000000664 0.000000943 34 1 0.000000577 0.000000318 0.000000363 35 1 0.000000317 -0.000001974 -0.000001344 36 1 -0.000000634 -0.000003167 -0.000001844 37 1 -0.000001313 -0.000001843 -0.000000967 38 1 -0.000001215 -0.000000666 -0.000000221 39 1 0.000001353 0.000001914 0.000001010 40 1 0.000001302 0.000000714 0.000000192 41 1 0.000001456 0.000001829 0.000000933 42 1 0.000001350 0.000001132 0.000000528 43 1 0.000000147 -0.000000831 -0.000000537 44 1 -0.000001852 -0.000000994 -0.000000402 45 1 -0.000001695 -0.000000539 0.000000008 46 1 0.000002711 -0.000000437 -0.000000763 47 1 0.000002706 -0.000001966 -0.000001735 48 1 0.000002605 -0.000000956 -0.000001100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003167 RMS 0.000001348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000378 RMS 0.000000068 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= -8.64D-12 DEPred=-9.48D-12 R= 9.11D-01 Trust test= 9.11D-01 RLast= 8.70D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 Eigenvalues --- 0.00235 0.00302 0.00328 0.00449 0.00684 Eigenvalues --- 0.00878 0.00971 0.01522 0.01624 0.01658 Eigenvalues --- 0.01812 0.01906 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02155 0.02171 0.02182 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02329 0.02433 Eigenvalues --- 0.02495 0.02658 0.03015 0.03395 0.04689 Eigenvalues --- 0.04820 0.04903 0.05268 0.05534 0.05569 Eigenvalues --- 0.05639 0.06070 0.06228 0.06720 0.07267 Eigenvalues --- 0.07388 0.08497 0.08508 0.09377 0.12751 Eigenvalues --- 0.15229 0.15711 0.15835 0.15927 0.15990 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16048 0.16112 0.16192 0.17070 0.18597 Eigenvalues --- 0.19270 0.20738 0.21466 0.22011 0.22161 Eigenvalues --- 0.22613 0.22985 0.23432 0.23793 0.23997 Eigenvalues --- 0.24433 0.24747 0.24967 0.25014 0.25107 Eigenvalues --- 0.25277 0.25509 0.25837 0.26113 0.27919 Eigenvalues --- 0.28133 0.29351 0.29863 0.30361 0.30740 Eigenvalues --- 0.32007 0.33849 0.34399 0.34468 0.34599 Eigenvalues --- 0.34618 0.34865 0.34893 0.35009 0.35307 Eigenvalues --- 0.35369 0.35393 0.35429 0.35433 0.35463 Eigenvalues --- 0.35661 0.35924 0.36090 0.36867 0.37255 Eigenvalues --- 0.41178 0.41510 0.42245 0.42308 0.42953 Eigenvalues --- 0.43238 0.43876 0.45380 0.46372 0.46587 Eigenvalues --- 0.46809 0.47005 0.47263 0.47380 0.47819 Eigenvalues --- 0.48330 0.48760 0.49619 0.51920 0.52310 Eigenvalues --- 0.53775 0.54254 0.55184 0.56314 0.59521 Eigenvalues --- 0.64002 0.67786 1.26018 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-6.93944227D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.35265037D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003514 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 0.00000 0.00000 -0.00000 -0.00000 3.27922 R2 3.24077 -0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R4 2.54428 0.00000 0.00000 0.00000 0.00000 2.54429 R5 2.65515 0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.84976 0.00000 0.00000 0.00000 0.00000 1.84976 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54119 -0.00000 0.00000 -0.00000 -0.00000 2.54119 R9 2.72580 0.00000 0.00000 0.00000 0.00000 2.72580 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49831 -0.00000 0.00000 -0.00000 -0.00000 2.49830 R13 2.46475 -0.00000 0.00000 0.00000 0.00000 2.46475 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06555 0.00000 0.00000 -0.00000 -0.00000 2.06555 R26 2.06433 0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70029 0.00000 0.00000 0.00000 0.00000 2.70029 R33 2.65167 -0.00000 0.00000 -0.00000 -0.00000 2.65167 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65140 -0.00000 0.00000 -0.00000 -0.00000 2.65140 R38 2.05055 -0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64971 -0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 -0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 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 1.56443 -0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85047 0.00000 0.00000 0.00000 0.00000 1.85047 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11243 0.00000 0.00000 0.00000 0.00000 2.11243 A5 2.25108 -0.00000 0.00000 -0.00000 -0.00000 2.25108 A6 1.78642 -0.00000 0.00000 -0.00000 -0.00000 1.78642 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96125 0.00000 0.00000 -0.00000 -0.00000 1.96125 A9 2.01067 -0.00000 0.00000 0.00000 0.00000 2.01067 A10 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15103 -0.00000 0.00000 -0.00000 -0.00000 2.15103 A12 1.92756 0.00000 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 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90268 -0.00000 0.00000 -0.00000 -0.00000 1.90267 A17 1.86640 -0.00000 0.00000 0.00000 0.00000 1.86640 A18 1.93475 0.00000 0.00000 -0.00000 -0.00000 1.93475 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89779 0.00000 0.00000 0.00000 0.00000 1.89779 A21 1.91674 0.00000 0.00000 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0.03241 D103 0.00100 0.00000 0.00000 -0.00000 -0.00000 0.00100 D104 3.13693 -0.00000 0.00000 -0.00000 -0.00000 3.13693 D105 -0.02773 -0.00000 0.00000 -0.00000 -0.00000 -0.02773 D106 3.10241 -0.00000 0.00000 -0.00000 -0.00000 3.10241 D107 -3.13142 -0.00000 0.00000 0.00000 0.00000 -3.13141 D108 -0.00128 -0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.13922 -0.00000 0.00000 -0.00000 -0.00000 3.13922 D110 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D111 0.00334 -0.00000 0.00000 -0.00000 -0.00000 0.00334 D112 -3.13584 0.00000 0.00000 0.00000 0.00000 -3.13584 D113 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D114 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D115 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 D116 3.14016 0.00000 0.00000 0.00000 0.00000 3.14016 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D120 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13079 -0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000194 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.666876D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995441 7.984300 6.706314 2 9 0 -2.014304 10.796734 2.824210 3 9 0 2.463739 9.476362 0.054280 4 8 0 1.049215 8.394195 4.507367 5 7 0 1.083033 11.160036 5.095511 6 7 0 2.108696 10.875574 5.924543 7 7 0 2.700854 12.490053 4.453928 8 7 0 -0.529431 7.361496 6.476603 9 7 0 3.814985 4.264226 11.912592 10 6 0 3.051099 11.699993 5.501659 11 6 0 1.454061 12.115001 4.224475 12 6 0 -0.144469 10.404107 5.144607 13 6 0 -0.084090 9.167661 4.204842 14 6 0 -1.387653 8.322017 4.372604 15 6 0 -1.376623 7.099753 3.447386 16 6 0 -1.519682 7.874236 5.800089 17 6 0 -2.201414 7.296722 8.061960 18 6 0 -0.888168 7.035721 7.764634 19 6 0 3.016085 4.736450 11.211059 20 6 0 0.111762 6.450623 8.664182 21 6 0 -0.089852 6.417313 10.052425 22 6 0 0.857273 5.852857 10.892012 23 6 0 2.034527 5.316017 10.349379 24 6 0 2.251845 5.351019 8.964596 25 6 0 1.295141 5.914784 8.134200 26 6 0 0.062858 9.644521 2.768860 27 6 0 1.203650 9.323511 2.033389 28 6 0 1.350572 9.800496 0.738771 29 6 0 0.394179 10.599687 0.128429 30 6 0 -0.749344 10.926288 0.851621 31 6 0 -0.894016 10.448221 2.145030 32 1 0 4.024363 11.736138 5.972249 33 1 0 0.792777 12.501748 3.462266 34 1 0 0.850016 7.941964 5.352325 35 1 0 -2.242498 8.956741 4.125401 36 1 0 -2.739545 7.104415 8.979631 37 1 0 -0.985668 6.851886 10.484658 38 1 0 0.697496 5.832429 11.965097 39 1 0 3.163806 4.934620 8.549070 40 1 0 1.454549 5.937027 7.061514 41 1 0 1.972609 8.706132 2.481043 42 1 0 0.543389 10.955661 -0.885226 43 1 0 -1.529822 11.547839 0.425535 44 1 0 -0.974929 11.057087 4.874122 45 1 0 -0.276426 10.078951 6.177755 46 1 0 -0.498366 6.482902 3.651090 47 1 0 -2.273725 6.494756 3.601386 48 1 0 -1.346467 7.412747 2.400484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893174 0.000000 3 F 8.733754 5.428514 0.000000 4 O 4.621972 4.241504 4.796035 0.000000 5 N 5.414235 3.858017 5.491368 2.827885 0.000000 6 N 5.918010 5.159207 6.045151 3.047643 1.349147 7 N 7.604132 5.268399 5.338114 4.416653 2.190415 8 N 2.553793 5.229310 7.394455 2.726991 4.351594 9 N 9.344847 12.619547 13.023509 8.918715 10.074143 10 C 7.198487 5.800252 5.912992 3.990546 2.080815 11 C 6.558984 3.965870 5.037102 3.753441 1.344738 12 C 4.052460 3.005775 5.794385 2.422954 1.442429 13 C 4.016674 2.878499 4.879948 1.405044 2.474880 14 C 2.853987 2.985706 5.900310 2.441658 3.831611 15 C 3.744811 3.802980 5.648878 2.946834 5.025149 16 C 1.735287 4.200179 7.172781 2.922451 4.250534 17 C 1.714940 6.302311 9.520370 4.940260 5.874744 18 C 2.541740 6.310404 8.754517 4.026002 5.293376 19 C 8.184113 11.505264 12.134479 7.885884 9.077394 20 C 3.979965 7.583806 9.424294 4.683524 5.988101 21 C 4.700463 8.667753 10.762970 5.996099 6.959891 22 C 6.075074 9.888241 11.539799 6.874513 7.862350 23 C 6.759603 10.151820 11.112234 6.676460 7.915872 24 C 6.290311 9.249875 9.821257 5.529388 7.076766 25 C 4.973012 7.936112 8.907052 4.400214 6.065583 26 C 5.254814 2.375976 3.627872 2.357673 2.958183 27 C 6.423557 3.626433 2.351183 2.647271 3.572669 28 C 7.602497 4.082148 1.346378 4.033710 4.571773 29 C 7.848461 3.620339 2.355936 4.946551 5.045831 30 C 6.926592 2.346916 3.614131 4.796956 4.628482 31 C 5.593943 1.355652 4.073115 3.684536 3.622256 32 H 7.993296 6.874455 6.524147 4.708074 3.122816 33 H 6.729174 3.345727 4.853808 4.246173 2.133525 34 H 4.077084 4.769215 5.746979 0.978850 3.236703 35 H 2.858964 2.265116 6.244414 3.361210 4.105458 36 H 2.451050 7.214458 10.600103 6.001614 6.793126 37 H 4.426898 8.677695 11.295091 6.499805 7.202957 38 H 6.776661 10.749605 12.580359 7.893294 8.701911 39 H 7.115661 9.692845 9.658105 5.724991 7.417041 40 H 4.911202 7.321505 7.914966 3.567301 5.593123 41 H 6.561667 4.514848 2.592999 2.248544 3.694378 42 H 8.887282 4.508544 2.599758 5.991413 6.008510 43 H 7.368516 2.559789 4.514131 5.766997 5.365266 44 H 4.108700 2.313056 6.128133 3.364916 2.072395 45 H 3.472748 3.844697 6.735619 2.717705 2.046492 46 H 4.221845 4.646606 5.538223 2.604086 5.144197 47 H 3.518550 4.379306 6.626878 3.933269 5.938441 48 H 4.646070 3.475187 4.927560 3.337887 5.216112 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428682 6.389684 0.000000 9 N 9.081744 11.159623 7.616889 0.000000 10 C 1.321598 1.358164 5.709051 9.847548 0.000000 11 C 2.203397 1.322046 5.621577 11.239028 2.086615 12 C 2.430501 3.595007 3.343635 9.958967 3.466766 13 C 3.268432 4.342378 2.936232 9.932566 4.233657 14 C 4.599307 5.839095 2.466973 10.019208 5.691046 15 C 5.704435 6.833322 3.156326 10.327280 6.707233 16 C 4.710482 6.397722 1.304290 8.879951 5.968041 17 C 5.996147 8.001301 2.305012 7.760184 7.316614 18 C 5.206880 7.320628 1.376170 6.856120 6.511091 19 C 8.152266 10.289634 6.471215 1.163350 9.004965 20 C 5.574366 7.804124 2.454857 5.389467 6.796847 21 C 6.461355 8.718336 3.724408 4.831537 7.647336 22 C 7.174224 9.428685 4.867728 3.509044 8.249713 23 C 7.105867 9.309518 5.075062 2.592283 8.080157 24 C 6.307386 8.456568 4.238823 3.509302 7.276002 25 C 5.491256 7.665155 2.858263 4.832204 6.594111 26 C 3.957181 4.230311 4.394356 11.253171 4.541227 27 C 4.285918 4.257654 5.157056 11.402372 4.592345 28 C 5.350026 4.781147 6.511977 12.711329 5.402313 29 C 6.050671 5.253967 7.185976 13.809651 6.094383 30 C 5.822844 5.227413 6.663072 13.695300 6.055151 31 C 4.845991 4.735312 5.331352 12.482858 5.328961 32 H 2.100625 2.150666 6.334738 9.547825 1.081667 33 H 3.230928 2.150416 6.103823 12.181893 3.146738 34 H 3.243113 4.991777 1.871848 8.084176 4.357735 35 H 5.084459 6.085143 3.317764 10.924886 6.118962 36 H 6.860075 8.892976 3.349006 7.722098 8.169895 37 H 6.823474 9.041520 4.066000 5.637486 8.039272 38 H 7.994566 10.234992 5.828118 3.490093 9.041227 39 H 6.579995 8.606340 4.881071 3.490951 7.420895 40 H 5.109781 7.162049 2.511455 5.648264 6.180121 41 H 4.072185 4.329050 4.902321 10.586737 4.387535 42 H 6.987815 5.959494 8.262293 14.807524 6.901807 43 H 6.627959 5.917291 7.425744 14.614050 6.839228 44 H 3.262678 3.967535 4.052630 10.891569 4.125049 45 H 2.527356 4.201094 2.745521 9.134496 3.762620 46 H 5.591148 6.853133 2.959124 9.580184 6.575816 47 H 6.617722 7.836891 3.472848 10.541527 7.685004 48 H 6.028956 6.810028 4.157514 11.270934 6.880142 11 12 13 14 15 11 C 0.000000 12 C 2.515770 0.000000 13 C 3.324621 1.554222 0.000000 14 C 4.741730 2.544916 1.562861 0.000000 15 C 5.811140 3.913761 2.553551 1.532996 0.000000 16 C 5.413852 2.953153 2.505731 1.501884 2.481028 17 C 7.162723 4.732633 4.781301 3.914689 4.691840 18 C 6.619505 4.331703 4.226562 3.661955 4.345263 19 C 10.280821 8.883315 8.850638 8.888963 9.227984 20 C 7.321061 5.299349 5.225549 4.916097 5.463663 21 C 8.295319 6.323305 6.462095 6.129646 6.763730 22 C 9.166605 7.399326 7.522788 7.323874 7.871944 23 C 9.169382 7.597784 7.555066 7.514598 7.902857 24 C 8.297991 6.772617 6.532886 6.569564 6.831065 25 C 7.331705 5.582488 5.284254 5.209776 5.523468 26 C 3.187088 2.502825 1.520208 2.534757 3.001391 27 C 3.557524 3.558763 2.529381 3.631772 3.688130 28 C 4.185424 4.691577 3.804258 4.784194 4.697680 29 C 4.494120 5.048806 4.347020 5.135730 5.138167 30 C 4.200498 4.366724 3.844402 4.425719 4.666246 31 C 3.551861 3.092124 2.557076 3.118734 3.625090 32 H 3.131246 4.454038 5.157537 6.595832 7.552592 33 H 1.080664 2.847596 3.526536 4.801369 5.821346 34 H 4.364763 2.663513 1.921355 2.472136 3.048939 35 H 4.863021 2.745064 2.170144 1.093044 2.158205 36 H 8.081077 5.685929 5.840123 4.953268 5.697658 37 H 8.534784 6.468541 6.753647 6.299213 7.052480 38 H 9.998016 8.253983 8.482700 8.257836 8.857735 39 H 8.554719 7.242262 6.880391 7.045077 7.164529 40 H 6.798246 5.117245 4.578753 4.582196 4.735967 41 H 3.863785 3.802593 2.722958 3.875165 3.838180 42 H 5.318123 6.093952 5.431341 6.189489 6.109501 43 H 4.863865 5.049452 4.694524 5.099558 5.379640 44 H 2.727859 1.090508 2.193505 2.811134 4.225806 45 H 3.309892 1.091115 2.181703 2.753219 4.188194 46 H 5.988429 4.210902 2.772399 2.166508 1.092399 47 H 6.772871 4.711506 3.507575 2.172276 1.092945 48 H 5.768977 4.233586 2.815853 2.172032 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726415 6.610153 5.692775 0.000000 20 C 3.590448 2.535614 1.466761 4.226117 0.000000 21 C 4.716927 3.032162 2.500745 3.716797 1.403202 22 C 5.971899 4.410160 3.771767 2.451250 2.424116 23 C 6.314501 5.205638 4.263851 1.428933 2.797184 24 C 5.532192 4.942876 3.760028 2.451194 2.424733 25 C 4.148585 3.760435 2.481918 3.717147 1.402993 26 C 3.850544 6.217395 5.715596 10.202031 6.705087 27 C 4.868775 7.214292 6.515892 10.419006 7.308428 28 C 6.129093 8.515550 7.875194 11.751056 8.693011 29 C 6.577133 8.977060 8.523960 12.809240 9.494924 30 C 5.864792 8.201906 7.933822 12.641618 9.044844 31 C 4.514013 6.830175 6.574582 11.406406 7.713087 32 H 6.758725 7.926891 7.031324 8.800987 7.105745 33 H 5.676861 7.564038 7.156354 11.193157 8.008735 34 H 2.412581 4.131547 3.108342 7.020822 3.706415 35 H 2.121051 4.272452 4.332268 9.781109 5.694181 36 H 3.491443 1.081058 2.215521 6.611642 2.942262 37 H 4.824474 2.746886 2.727972 4.584403 2.163214 38 H 6.862374 5.077629 4.648240 2.673125 3.409001 39 H 6.175217 5.882380 4.631248 2.673439 3.409764 40 H 3.766965 4.026876 2.681385 4.593311 2.152999 41 H 4.889194 7.110242 6.236237 9.646782 6.839685 42 H 7.644925 10.048578 9.603924 13.824360 10.567538 43 H 6.510091 8.765730 8.639057 13.542076 9.826073 44 H 3.359273 5.080052 4.953178 9.799766 6.063412 45 H 2.559118 3.872546 3.486210 8.044694 4.415628 46 H 2.756283 4.797755 4.168789 8.517899 5.050188 47 H 2.702932 4.532670 4.420978 9.432966 5.596821 48 H 3.435156 5.726841 5.396878 10.189242 6.502771 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411227 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967968 8.999634 8.949172 7.849393 6.649536 27 C 8.626939 9.520537 9.268551 8.057359 6.989112 28 C 10.013236 10.904839 10.627423 9.395442 8.354293 29 C 10.780178 11.772917 11.622208 10.444007 9.319465 30 C 10.267453 11.363555 11.376840 10.291313 9.073647 31 C 8.911890 10.034644 10.110747 9.076584 7.823977 32 H 7.865398 8.297440 8.021013 7.270880 6.783130 33 H 9.012746 9.970609 10.030404 9.139882 8.091196 34 H 5.029796 5.920520 5.767946 4.661182 3.470796 35 H 6.797955 8.064100 8.383657 7.524504 6.151330 36 H 2.940047 4.261538 5.278858 5.290425 4.290532 37 H 1.085433 2.135516 3.390983 3.878747 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144950 1.084695 41 H 8.174244 8.951512 8.567813 7.305561 6.341039 42 H 11.858744 12.839021 12.658808 11.460795 10.359808 43 H 11.003310 12.152291 12.248382 11.207906 9.956669 44 H 7.008972 8.164311 8.484995 7.726788 6.498047 45 H 5.334367 6.431902 6.740066 6.042514 4.861871 46 H 6.414692 7.393624 7.255635 6.089185 4.861862 47 H 6.811109 7.960428 8.092333 7.110059 5.798239 48 H 7.818067 8.910431 8.888887 7.764415 6.488258 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789203 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507276 5.412191 6.187501 6.972803 7.047338 33 H 3.029413 3.508803 3.876251 3.858909 3.416969 34 H 3.192587 3.612349 4.998958 5.878807 5.632094 35 H 2.761868 4.048083 5.009126 5.062324 4.101983 36 H 7.271813 8.289961 9.586953 10.019028 9.199574 37 H 8.272348 9.073367 10.446752 11.099615 10.461931 38 H 9.975248 10.539576 11.924867 12.764226 12.310569 39 H 8.075263 8.096832 9.378984 10.520030 10.510165 40 H 5.840307 6.067394 7.410417 8.422140 8.265146 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383488 2.165420 1.084906 44 H 2.739430 3.977595 4.907964 4.960371 4.030945 45 H 3.453173 4.465096 5.683943 6.108618 5.413810 46 H 3.330036 3.685496 4.786085 5.491239 5.257728 47 H 4.009207 4.748959 5.679613 6.002467 5.433546 48 H 2.665092 3.207628 3.966945 4.283535 3.885937 31 32 33 34 35 31 C 0.000000 32 H 6.363709 0.000000 33 H 2.966034 4.162851 0.000000 34 H 4.428285 4.985634 4.936318 0.000000 35 H 2.822195 7.099961 4.713780 3.478327 0.000000 36 H 7.829353 8.731990 8.488216 5.171439 5.219359 37 H 9.082478 8.325752 9.186827 5.558672 6.815437 38 H 10.966866 9.046328 10.806805 6.942777 8.936762 39 H 9.374297 7.324016 9.421189 4.961545 8.060672 40 H 7.073785 6.435847 7.515856 2.703064 5.604247 41 H 3.371248 5.057583 4.094082 3.176229 4.531429 42 H 3.392062 7.729896 4.620959 6.934222 6.071510 43 H 2.137773 7.851781 3.940323 6.552803 4.572823 44 H 2.797358 5.163323 2.684244 3.641853 2.564912 45 H 4.096418 4.613598 3.793023 2.552826 3.055642 46 H 4.260107 7.310222 6.158670 2.615568 3.063796 47 H 4.433334 8.529888 6.745869 3.862377 2.517327 48 H 3.079622 7.764987 5.621537 3.717253 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324858 0.000000 38 H 4.726967 2.462526 0.000000 39 H 6.304201 4.963924 4.307898 0.000000 40 H 4.757351 4.302271 4.962781 2.477742 0.000000 41 H 8.185447 8.731980 9.991565 7.243219 5.377457 42 H 11.087161 12.184139 13.834813 11.494584 9.442858 43 H 9.714937 11.114586 13.068602 11.478530 9.188248 44 H 5.965961 7.011558 8.965265 8.253422 6.074707 45 H 4.771302 5.428295 7.243950 6.627404 4.575242 46 H 5.813992 6.860850 8.424721 6.308637 3.967726 47 H 5.432696 7.011851 8.900477 7.515341 5.116988 48 H 6.732080 8.111634 9.907422 8.018029 5.634593 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465624 5.956985 4.509842 0.000000 45 H 4.539655 7.164245 6.067674 1.773165 0.000000 46 H 3.523845 6.455152 6.092758 4.758792 4.400553 47 H 4.916981 6.925713 6.014405 4.911375 4.844929 48 H 3.563088 5.188418 4.586178 4.420198 4.745672 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327058 0.0737501 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8660986288 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8116921523 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= 0.000027 0.000008 -0.000013 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2249. 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 3.00D-15 for 2249. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2255 856. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 A.U. after 4 cycles NFock= 4 Conv=0.51D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000249 -0.000002997 -0.000001828 2 9 -0.000000468 -0.000001606 -0.000000882 3 9 0.000002158 0.000002607 0.000001276 4 8 0.000000761 0.000000659 0.000000498 5 7 -0.000002163 0.000000593 0.000000925 6 7 -0.000002293 0.000001507 0.000001326 7 7 -0.000002597 0.000002082 0.000001989 8 7 0.000000413 -0.000000821 -0.000000755 9 7 0.000000131 0.000001958 0.000001241 10 6 -0.000002718 0.000002448 0.000001805 11 6 -0.000002396 0.000001086 0.000001153 12 6 -0.000001382 -0.000000313 -0.000000028 13 6 -0.000000082 -0.000000182 -0.000000132 14 6 0.000000857 -0.000001156 -0.000000998 15 6 0.000002225 -0.000001219 -0.000001183 16 6 0.000000443 -0.000001733 -0.000001062 17 6 -0.000000325 -0.000002565 -0.000001568 18 6 0.000000006 -0.000001422 -0.000000797 19 6 0.000000114 0.000001422 0.000000891 20 6 0.000000013 -0.000000648 -0.000000533 21 6 -0.000000697 -0.000001113 -0.000000506 22 6 -0.000000815 -0.000000314 -0.000000104 23 6 0.000000176 0.000000641 0.000000402 24 6 0.000000816 0.000001095 0.000000534 25 6 0.000000754 0.000000486 0.000000126 26 6 0.000000508 0.000000156 -0.000000032 27 6 0.000001164 0.000001243 0.000000622 28 6 0.000001402 0.000001624 0.000000732 29 6 0.000001166 0.000000840 0.000000332 30 6 0.000000420 -0.000000224 -0.000000178 31 6 0.000000140 -0.000000528 -0.000000392 32 1 -0.000003041 0.000003039 0.000002485 33 1 -0.000002335 0.000000743 0.000000804 34 1 0.000000556 0.000000488 0.000000161 35 1 0.000000365 -0.000001956 -0.000001321 36 1 -0.000000745 -0.000003112 -0.000001903 37 1 -0.000001276 -0.000001922 -0.000000949 38 1 -0.000001239 -0.000000691 -0.000000202 39 1 0.000001390 0.000001940 0.000000970 40 1 0.000001359 0.000000687 0.000000231 41 1 0.000001451 0.000001852 0.000000903 42 1 0.000001363 0.000001145 0.000000475 43 1 0.000000155 -0.000000814 -0.000000548 44 1 -0.000001845 -0.000001011 -0.000000301 45 1 -0.000001702 -0.000000681 -0.000000138 46 1 0.000002723 -0.000000430 -0.000000753 47 1 0.000002741 -0.000001919 -0.000001713 48 1 0.000002595 -0.000000967 -0.000001077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003112 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000175 RMS 0.000000040 Search for a local minimum. Step number 102 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 102 DE= 1.55D-11 DEPred=-2.67D-11 R=-5.80D-01 Trust test=-5.80D-01 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 Eigenvalues --- 0.00223 0.00277 0.00317 0.00441 0.00763 Eigenvalues --- 0.00877 0.00968 0.01524 0.01623 0.01659 Eigenvalues --- 0.01813 0.01905 0.02049 0.02065 0.02125 Eigenvalues --- 0.02139 0.02157 0.02171 0.02182 0.02193 Eigenvalues --- 0.02197 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02293 0.02331 0.02439 Eigenvalues --- 0.02494 0.02629 0.03014 0.03397 0.04685 Eigenvalues --- 0.04813 0.04895 0.05274 0.05539 0.05577 Eigenvalues --- 0.05640 0.06082 0.06237 0.06748 0.07333 Eigenvalues --- 0.07395 0.08471 0.08528 0.09368 0.12786 Eigenvalues --- 0.15360 0.15717 0.15854 0.15939 0.15991 Eigenvalues --- 0.15999 0.16002 0.16006 0.16009 0.16022 Eigenvalues --- 0.16055 0.16108 0.16227 0.17193 0.18639 Eigenvalues --- 0.19402 0.20746 0.21499 0.22019 0.22170 Eigenvalues --- 0.22621 0.22984 0.23449 0.23779 0.24001 Eigenvalues --- 0.24434 0.24746 0.24966 0.25005 0.25107 Eigenvalues --- 0.25290 0.25542 0.25836 0.26105 0.27844 Eigenvalues --- 0.28126 0.29282 0.29862 0.30346 0.30743 Eigenvalues --- 0.32052 0.33843 0.34399 0.34469 0.34607 Eigenvalues --- 0.34624 0.34869 0.34926 0.35001 0.35307 Eigenvalues --- 0.35369 0.35393 0.35427 0.35432 0.35466 Eigenvalues --- 0.35660 0.35924 0.36116 0.36870 0.37240 Eigenvalues --- 0.41206 0.41508 0.42297 0.42402 0.42936 Eigenvalues --- 0.43211 0.43931 0.45380 0.46350 0.46623 Eigenvalues --- 0.46846 0.47018 0.47271 0.47396 0.47837 Eigenvalues --- 0.48372 0.48866 0.49537 0.51974 0.52461 Eigenvalues --- 0.53864 0.54315 0.55070 0.56303 0.59479 Eigenvalues --- 0.64228 0.67961 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-2.89733186D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22845839D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002714 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 0.00000 0.00000 -0.00000 -0.00000 3.27922 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56181 -0.00000 0.00000 0.00000 0.00000 2.56181 R4 2.54429 0.00000 0.00000 -0.00000 -0.00000 2.54428 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.84976 -0.00000 0.00000 -0.00000 -0.00000 1.84976 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54119 0.00000 0.00000 0.00000 0.00000 2.54119 R9 2.72580 -0.00000 0.00000 -0.00000 -0.00000 2.72580 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49830 0.00000 0.00000 0.00000 0.00000 2.49830 R13 2.46475 -0.00000 0.00000 -0.00000 -0.00000 2.46475 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06076 0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 -0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70029 0.00000 0.00000 -0.00000 -0.00000 2.70029 R33 2.65167 0.00000 0.00000 0.00000 0.00000 2.65167 R34 2.65127 0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65140 0.00000 0.00000 0.00000 0.00000 2.65140 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64971 0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 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 1.56443 -0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85047 -0.00000 0.00000 -0.00000 -0.00000 1.85047 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11243 0.00000 0.00000 -0.00000 -0.00000 2.11243 A5 2.25108 0.00000 0.00000 0.00000 0.00000 2.25108 A6 1.78642 0.00000 0.00000 0.00000 0.00000 1.78642 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96125 0.00000 0.00000 0.00000 0.00000 1.96125 A9 2.01067 0.00000 0.00000 0.00000 0.00000 2.01067 A10 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A11 2.15103 0.00000 0.00000 0.00000 0.00000 2.15103 A12 1.92756 0.00000 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 1.94258 0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90267 0.00000 0.00000 0.00000 0.00000 1.90267 A17 1.86640 0.00000 0.00000 -0.00000 -0.00000 1.86640 A18 1.93475 -0.00000 0.00000 0.00000 0.00000 1.93475 A19 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91787 A20 1.89779 0.00000 0.00000 -0.00000 -0.00000 1.89779 A21 1.91674 -0.00000 0.00000 -0.00000 -0.00000 1.91674 A22 1.93029 0.00000 0.00000 0.00000 0.00000 1.93029 A23 1.87349 0.00000 0.00000 0.00000 0.00000 1.87349 A24 1.91044 0.00000 0.00000 0.00000 0.00000 1.91044 A25 1.90219 -0.00000 0.00000 0.00000 0.00000 1.90219 A26 1.93024 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A27 1.93973 0.00000 0.00000 0.00000 0.00000 1.93973 A28 1.91418 0.00000 0.00000 0.00000 0.00000 1.91418 A29 1.89003 -0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91406 -0.00000 0.00000 -0.00000 -0.00000 1.91405 A31 1.90935 0.00000 0.00000 -0.00000 -0.00000 1.90935 A32 1.89583 0.00000 0.00000 -0.00000 -0.00000 1.89582 A33 1.92139 -0.00000 0.00000 -0.00000 -0.00000 1.92139 A34 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A35 1.92829 0.00000 0.00000 0.00000 0.00000 1.92829 A36 1.89764 0.00000 0.00000 0.00000 0.00000 1.89764 A37 1.89452 0.00000 0.00000 0.00000 0.00000 1.89452 A38 1.89240 0.00000 0.00000 0.00000 0.00000 1.89240 A39 1.98203 0.00000 0.00000 0.00000 0.00000 1.98203 A40 2.15582 0.00000 0.00000 -0.00000 -0.00000 2.15581 A41 2.14534 -0.00000 0.00000 0.00000 0.00000 2.14534 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10815 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A44 2.24822 0.00000 0.00000 0.00000 0.00000 2.24822 A45 1.99045 -0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08372 -0.00000 0.00000 0.00000 0.00000 2.08372 A47 2.20894 0.00000 0.00000 0.00000 0.00000 2.20894 A48 2.11562 0.00000 0.00000 0.00000 0.00000 2.11562 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07813 -0.00000 0.00000 -0.00000 -0.00000 2.07813 A51 2.10696 0.00000 0.00000 0.00000 0.00000 2.10696 A52 2.09791 0.00000 0.00000 0.00000 0.00000 2.09791 A53 2.07814 -0.00000 0.00000 -0.00000 -0.00000 2.07814 A54 2.08860 0.00000 0.00000 0.00000 0.00000 2.08860 A55 2.10152 -0.00000 0.00000 0.00000 0.00000 2.10152 A56 2.09302 -0.00000 0.00000 -0.00000 -0.00000 2.09302 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09348 0.00000 0.00000 0.00000 0.00000 2.09348 A59 2.09722 -0.00000 0.00000 -0.00000 -0.00000 2.09722 A60 2.08824 -0.00000 0.00000 0.00000 0.00000 2.08824 A61 2.09302 0.00000 0.00000 0.00000 0.00000 2.09302 A62 2.10192 -0.00000 0.00000 -0.00000 -0.00000 2.10192 A63 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A64 2.08253 0.00000 0.00000 0.00000 0.00000 2.08254 A65 2.09345 -0.00000 0.00000 -0.00000 -0.00000 2.09345 A66 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A67 2.13671 -0.00000 0.00000 -0.00000 -0.00000 2.13671 A68 2.04572 0.00000 0.00000 0.00000 0.00000 2.04572 A69 2.09382 -0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08747 0.00000 0.00000 0.00000 0.00000 2.08747 A71 2.10189 0.00000 0.00000 -0.00000 -0.00000 2.10189 A72 2.07048 -0.00000 0.00000 -0.00000 -0.00000 2.07048 A73 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A74 2.13573 0.00000 0.00000 -0.00000 -0.00000 2.13573 A75 2.06327 -0.00000 0.00000 0.00000 0.00000 2.06327 A76 2.10042 0.00000 0.00000 -0.00000 -0.00000 2.10042 A77 2.11950 0.00000 0.00000 -0.00000 -0.00000 2.11950 A78 2.08233 -0.00000 0.00000 -0.00000 -0.00000 2.08233 A79 2.11929 0.00000 0.00000 -0.00000 -0.00000 2.11929 A80 2.08156 0.00000 0.00000 0.00000 0.00000 2.08156 A81 2.08326 -0.00000 0.00000 -0.00000 -0.00000 2.08326 A82 2.05437 0.00000 0.00000 0.00000 0.00000 2.05437 A83 2.14550 0.00000 0.00000 0.00000 0.00000 2.14550 A84 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14206 0.00000 0.00000 0.00000 0.00000 3.14206 D1 0.00074 -0.00000 0.00000 -0.00000 -0.00000 0.00074 D2 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D3 0.00746 0.00000 0.00000 0.00000 0.00000 0.00746 D4 -3.10984 0.00000 0.00000 -0.00000 -0.00000 -3.10984 D5 1.28385 0.00000 0.00000 -0.00000 -0.00000 1.28385 D6 -0.82652 -0.00000 0.00000 -0.00000 -0.00000 -0.82652 D7 -2.93370 0.00000 0.00000 -0.00000 -0.00000 -2.93370 D8 0.00848 -0.00000 0.00000 -0.00000 -0.00000 0.00848 D9 3.06138 -0.00000 0.00000 -0.00000 -0.00000 3.06138 D10 -0.01004 0.00000 0.00000 0.00000 0.00000 -0.01004 D11 3.13976 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.319373D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995443 7.984296 6.706312 2 9 0 -2.014303 10.796746 2.824214 3 9 0 2.463717 9.476342 0.054262 4 8 0 1.049213 8.394200 4.507364 5 7 0 1.083043 11.160030 5.095516 6 7 0 2.108687 10.875571 5.924572 7 7 0 2.700889 12.490020 4.453940 8 7 0 -0.529430 7.361504 6.476603 9 7 0 3.814992 4.264245 11.912596 10 6 0 3.051107 11.699973 5.501691 11 6 0 1.454097 12.114976 4.224471 12 6 0 -0.144467 10.404113 5.144604 13 6 0 -0.084092 9.167665 4.204839 14 6 0 -1.387655 8.322024 4.372604 15 6 0 -1.376632 7.099760 3.447386 16 6 0 -1.519683 7.874242 5.800090 17 6 0 -2.201417 7.296715 8.061957 18 6 0 -0.888168 7.035722 7.764633 19 6 0 3.016092 4.736466 11.211061 20 6 0 0.111763 6.450627 8.664181 21 6 0 -0.089869 6.417279 10.052421 22 6 0 0.857257 5.852828 10.892009 23 6 0 2.034532 5.316029 10.349380 24 6 0 2.251869 5.351068 8.964601 25 6 0 1.295163 5.914828 8.134205 26 6 0 0.062853 9.644522 2.768856 27 6 0 1.203639 9.323504 2.033379 28 6 0 1.350556 9.800484 0.738758 29 6 0 0.394164 10.599679 0.128420 30 6 0 -0.749354 10.926289 0.851617 31 6 0 -0.894021 10.448225 2.145029 32 1 0 4.024363 11.736115 5.972298 33 1 0 0.792830 12.501719 3.462244 34 1 0 0.850014 7.941971 5.352324 35 1 0 -2.242500 8.956750 4.125404 36 1 0 -2.739550 7.104405 8.979625 37 1 0 -0.985703 6.851819 10.484651 38 1 0 0.697464 5.832370 11.965091 39 1 0 3.163846 4.934700 8.549078 40 1 0 1.454586 5.937098 7.061521 41 1 0 1.972596 8.706122 2.481030 42 1 0 0.543370 10.955650 -0.885237 43 1 0 -1.529831 11.547843 0.425534 44 1 0 -0.974920 11.057100 4.874116 45 1 0 -0.276431 10.078956 6.177750 46 1 0 -0.498375 6.482908 3.651085 47 1 0 -2.273734 6.494764 3.601390 48 1 0 -1.346481 7.412754 2.400483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893178 0.000000 3 F 8.733751 5.428514 0.000000 4 O 4.621973 4.241504 4.796037 0.000000 5 N 5.414241 3.858023 5.491385 2.827876 0.000000 6 N 5.918001 5.159214 6.045199 3.047649 1.349147 7 N 7.604139 5.268418 5.338134 4.416631 2.190415 8 N 2.553793 5.229310 7.394454 2.726991 4.351583 9 N 9.344849 12.619545 13.023517 8.918717 10.074124 10 C 7.198482 5.800266 5.913041 3.990539 2.080815 11 C 6.558998 3.965886 5.037100 3.753417 1.344739 12 C 4.052470 3.005771 5.794391 2.422952 1.442429 13 C 4.016678 2.878497 4.879949 1.405044 2.474879 14 C 2.853986 2.985707 5.900305 2.441658 3.831609 15 C 3.744804 3.802982 5.648868 2.946837 5.025149 16 C 1.735287 4.200180 7.172777 2.922451 4.250530 17 C 1.714940 6.302315 9.520369 4.940262 5.874747 18 C 2.541740 6.310405 8.754518 4.026004 5.293371 19 C 8.184114 11.505263 12.134485 7.885885 9.077376 20 C 3.979966 7.583807 9.424296 4.683526 5.988091 21 C 4.700462 8.667765 10.762985 5.996114 6.959908 22 C 6.075073 9.888250 11.539815 6.874526 7.862360 23 C 6.759604 10.151820 11.112239 6.676461 7.915855 24 C 6.290314 9.249864 9.821248 5.529376 7.076723 25 C 4.973015 7.936100 8.907041 4.400199 6.065539 26 C 5.254816 2.375976 3.627872 2.357674 2.958192 27 C 6.423556 3.626432 2.351183 2.647274 3.572681 28 C 7.602496 4.082149 1.346378 4.033712 4.571790 29 C 7.848460 3.620339 2.355936 4.946552 5.045848 30 C 6.926593 2.346917 3.614131 4.796957 4.628497 31 C 5.593946 1.355652 4.073115 3.684536 3.622267 32 H 7.993284 6.874470 6.524212 4.708072 3.122816 33 H 6.729198 3.345745 4.853772 4.246142 2.133525 34 H 4.077084 4.769213 5.746981 0.978850 3.236689 35 H 2.858964 2.265117 6.244410 3.361210 4.105459 36 H 2.451049 7.214460 10.600103 6.001617 6.793130 37 H 4.426896 8.677717 11.295116 6.499830 7.202998 38 H 6.776659 10.749620 12.580383 7.893313 8.701936 39 H 7.115664 9.692826 9.658085 5.724968 7.416978 40 H 4.911207 7.321485 7.914940 3.567267 5.593053 41 H 6.561666 4.514848 2.592999 2.248547 3.694388 42 H 8.887280 4.508544 2.599758 5.991414 6.008529 43 H 7.368518 2.559790 4.514131 5.766998 5.365281 44 H 4.108720 2.313050 6.128133 3.364916 2.072396 45 H 3.472752 3.844688 6.735626 2.717706 2.046490 46 H 4.221839 4.646607 5.538211 2.604089 5.144194 47 H 3.518538 4.379310 6.626867 3.933271 5.938440 48 H 4.646063 3.475189 4.927551 3.337893 5.216116 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428664 6.389664 0.000000 9 N 9.081714 11.159576 7.616891 0.000000 10 C 1.321598 1.358164 5.709029 9.847500 0.000000 11 C 2.203397 1.322046 5.621563 11.238997 2.086615 12 C 2.430500 3.595007 3.343634 9.958966 3.466765 13 C 3.268440 4.342374 2.936232 9.932567 4.233660 14 C 4.599306 5.839092 2.466974 10.019211 5.691045 15 C 5.704441 6.833318 3.156330 10.327288 6.707235 16 C 4.710471 6.397714 1.304290 8.879953 5.968030 17 C 5.996133 8.001300 2.305012 7.760185 7.316600 18 C 5.206861 7.320613 1.376171 6.856121 6.511070 19 C 8.152237 10.289589 6.471217 1.163350 9.004919 20 C 5.574342 7.804099 2.454857 5.389468 6.796816 21 C 6.461358 8.718342 3.724412 4.831537 7.647334 22 C 7.174222 9.428681 4.867732 3.509043 8.249703 23 C 7.105838 9.309478 5.075063 2.592283 8.080114 24 C 6.307330 8.456495 4.238822 3.509303 7.275927 25 C 5.491199 7.665087 2.858260 4.832205 6.594040 26 C 3.957204 4.230319 4.394356 11.253173 4.541248 27 C 4.285954 4.257663 5.157055 11.402377 4.592378 28 C 5.350069 4.781169 6.511976 12.711335 5.402357 29 C 6.050709 5.253998 7.185975 13.809655 6.094427 30 C 5.822872 5.227443 6.663072 13.695303 6.055186 31 C 4.846011 4.735332 5.331352 12.482859 5.328986 32 H 2.100625 2.150666 6.334712 9.547765 1.081667 33 H 3.230928 2.150416 6.103814 12.181867 3.146738 34 H 3.243106 4.991751 1.871847 8.084178 4.357717 35 H 5.084458 6.085148 3.317763 10.924887 6.118964 36 H 6.860062 8.892977 3.349007 7.722102 8.169882 37 H 6.823500 9.041557 4.066007 5.637484 8.039299 38 H 7.994579 10.235008 5.828123 3.490093 9.041235 39 H 6.579919 8.606238 4.881068 3.490953 7.420794 40 H 5.109698 7.161950 2.511450 5.648263 6.180022 41 H 4.072224 4.329049 4.902320 10.586743 4.387564 42 H 6.987855 5.959529 8.262292 14.807529 6.901856 43 H 6.627984 5.917326 7.425744 14.614051 6.839262 44 H 3.262674 3.967541 4.052636 10.891571 4.125049 45 H 2.527348 4.201094 2.745517 9.134498 3.762614 46 H 5.591154 6.853121 2.959130 9.580196 6.575814 47 H 6.617723 7.836887 3.472849 10.541533 7.685003 48 H 6.028971 6.810030 4.157518 11.270944 6.880154 11 12 13 14 15 11 C 0.000000 12 C 2.515771 0.000000 13 C 3.324613 1.554222 0.000000 14 C 4.741728 2.544916 1.562860 0.000000 15 C 5.811134 3.913761 2.553552 1.532997 0.000000 16 C 5.413849 2.953155 2.505731 1.501884 2.481028 17 C 7.162730 4.732643 4.781305 3.914689 4.691836 18 C 6.619499 4.331708 4.226565 3.661956 4.345264 19 C 10.280792 8.883314 8.850639 8.888966 9.227992 20 C 7.321047 5.299352 5.225552 4.916098 5.463666 21 C 8.295335 6.323329 6.462110 6.129651 6.763728 22 C 9.166612 7.399345 7.522800 7.323879 7.871944 23 C 9.169356 7.597784 7.555068 7.514600 7.902863 24 C 8.297935 6.772597 6.532876 6.569563 6.831076 25 C 7.331652 5.582466 5.284242 5.209774 5.523479 26 C 3.187086 2.502826 1.520208 2.534755 3.001389 27 C 3.557518 3.558768 2.529382 3.631768 3.688123 28 C 4.185426 4.691581 3.804259 4.784190 4.697673 29 C 4.494131 5.048809 4.347020 5.135727 5.138160 30 C 4.200514 4.366725 3.844402 4.425717 4.666242 31 C 3.551872 3.092123 2.557076 3.118734 3.625089 32 H 3.131246 4.454038 5.157542 6.595830 7.552596 33 H 1.080664 2.847598 3.526521 4.801366 5.821335 34 H 4.364738 2.663510 1.921354 2.472135 3.048944 35 H 4.863027 2.745063 2.170143 1.093044 2.158205 36 H 8.081088 5.685940 5.840127 4.953267 5.697652 37 H 8.534829 6.468584 6.753673 6.299222 7.052475 38 H 9.998041 8.254012 8.482720 8.257842 8.857733 39 H 8.554638 7.242228 6.880371 7.045074 7.164544 40 H 6.798164 5.117203 4.578725 4.582192 4.735984 41 H 3.863770 3.802599 2.722959 3.875161 3.838173 42 H 5.318137 6.093955 5.431341 6.189485 6.109494 43 H 4.863886 5.049452 4.694523 5.099557 5.379637 44 H 2.727868 1.090508 2.193507 2.811140 4.225811 45 H 3.309895 1.091115 2.181702 2.753213 4.188190 46 H 5.988415 4.210903 2.772399 2.166508 1.092399 47 H 6.772867 4.711506 3.507575 2.172276 1.092945 48 H 5.768974 4.233588 2.815855 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726416 6.610154 5.692776 0.000000 20 C 3.590448 2.535615 1.466761 4.226118 0.000000 21 C 4.716930 3.032159 2.500745 3.716796 1.403202 22 C 5.971901 4.410158 3.771767 2.451250 2.424116 23 C 6.314502 5.205640 4.263852 1.428932 2.797185 24 C 5.532191 4.942880 3.760029 2.451195 2.424734 25 C 4.148584 3.760439 2.481919 3.717147 1.402993 26 C 3.850544 6.217397 5.715598 10.202033 6.705089 27 C 4.868773 7.214293 6.515894 10.419010 7.308430 28 C 6.129090 8.515550 7.875195 11.751060 8.693013 29 C 6.577131 8.977060 8.523961 12.809243 9.494925 30 C 5.864791 8.201907 7.933824 12.641620 9.044845 31 C 4.514013 6.830178 6.574584 11.406407 7.713089 32 H 6.758710 7.926870 7.031295 8.800928 7.105705 33 H 5.676863 7.564055 7.156355 11.193133 8.008727 34 H 2.412580 4.131549 3.108343 7.020824 3.706416 35 H 2.121051 4.272452 4.332268 9.781110 5.694181 36 H 3.491442 1.081058 2.215522 6.611646 2.942264 37 H 4.824480 2.746879 2.727973 4.584402 2.163215 38 H 6.862377 5.077625 4.648240 2.673125 3.409001 39 H 6.175216 5.882385 4.631249 2.673440 3.409764 40 H 3.766963 4.026883 2.681387 4.593311 2.152999 41 H 4.889192 7.110243 6.236238 9.646787 6.839687 42 H 7.644923 10.048578 9.603925 13.824363 10.567540 43 H 6.510091 8.765732 8.639058 13.542077 9.826074 44 H 3.359282 5.080070 4.953190 9.799769 6.063420 45 H 2.559114 3.872553 3.486214 8.044696 4.415632 46 H 2.756284 4.797751 4.168790 8.517909 5.050192 47 H 2.702930 4.532660 4.420974 9.432972 5.596820 48 H 3.435155 5.726837 5.396879 10.189251 6.502774 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411228 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967982 8.999647 8.949174 7.849382 6.649524 27 C 8.626954 9.520551 9.268555 8.057349 6.989100 28 C 10.013252 10.904853 10.627427 9.395433 8.354281 29 C 10.780192 11.772931 11.622211 10.443998 9.319454 30 C 10.267467 11.363567 11.376842 10.291304 9.073636 31 C 8.911904 10.034656 10.110748 9.076574 7.823966 32 H 7.865387 8.297420 8.020958 7.270793 6.783049 33 H 9.012768 9.970622 10.030384 9.139832 8.091149 34 H 5.029809 5.920531 5.767948 4.661172 3.470782 35 H 6.797960 8.064103 8.383658 7.524501 6.151327 36 H 2.940041 4.261535 5.278862 5.290433 4.290541 37 H 1.085433 2.135515 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144949 1.084694 41 H 8.174260 8.951527 8.567817 7.305551 6.341027 42 H 11.858758 12.839035 12.658811 11.460786 10.359797 43 H 11.003323 12.152303 12.248383 11.207896 9.956658 44 H 7.009001 8.164334 8.484999 7.726774 6.498031 45 H 5.334394 6.431924 6.740068 6.042496 4.861850 46 H 6.414693 7.393626 7.255644 6.089200 4.861877 47 H 6.811098 7.960421 8.092338 7.110074 5.798254 48 H 7.818068 8.910434 8.888895 7.764426 6.488268 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507301 5.412232 6.187556 6.972857 7.047380 33 H 3.029393 3.508770 3.876222 3.858894 3.416969 34 H 3.192587 3.612351 4.998960 5.878808 5.632094 35 H 2.761866 4.048080 5.009122 5.062321 4.101981 36 H 7.271816 8.289962 9.586954 10.019028 9.199575 37 H 8.272374 9.073393 10.446778 11.099641 10.461956 38 H 9.975268 10.539598 11.924890 12.764247 12.310588 39 H 8.075243 8.096811 9.378964 10.520010 10.510146 40 H 5.840282 6.067366 7.410391 8.422116 8.265124 41 H 2.147221 1.082981 2.149436 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383489 2.165420 1.084906 44 H 2.739429 3.977595 4.907963 4.960369 4.030942 45 H 3.453173 4.465101 5.683948 6.108620 5.413808 46 H 3.330032 3.685487 4.786074 5.491230 5.257723 47 H 4.009205 4.748952 5.679606 6.002460 5.433544 48 H 2.665091 3.207622 3.966937 4.283528 3.885933 31 32 33 34 35 31 C 0.000000 32 H 6.363737 0.000000 33 H 2.966033 4.162851 0.000000 34 H 4.428285 4.985618 4.936291 0.000000 35 H 2.822195 7.099961 4.713790 3.478326 0.000000 36 H 7.829356 8.731968 8.488238 5.171441 5.219357 37 H 9.082503 8.325769 9.186880 5.558694 6.815446 38 H 10.966885 9.046326 10.806836 6.942793 8.936768 39 H 9.374278 7.323901 9.421113 4.961526 8.060667 40 H 7.073763 6.435741 7.515781 2.703031 5.604241 41 H 3.371248 5.057623 4.094042 3.176231 4.531426 42 H 3.392061 7.729956 4.620946 6.934223 6.071507 43 H 2.137773 7.851822 3.940334 6.552803 4.572822 44 H 2.797355 5.163322 2.684259 3.641853 2.564917 45 H 4.096415 4.613590 3.793030 2.552824 3.055633 46 H 4.260104 7.310224 6.158649 2.615574 3.063796 47 H 4.433334 8.529887 6.745864 3.862379 2.517328 48 H 3.079621 7.765003 5.621525 3.717260 2.482363 36 37 38 39 40 36 H 0.000000 37 H 2.324841 0.000000 38 H 4.726960 2.462524 0.000000 39 H 6.304211 4.963924 4.307899 0.000000 40 H 4.757363 4.302272 4.962781 2.477741 0.000000 41 H 8.185448 8.732006 9.991587 7.243197 5.377428 42 H 11.087161 12.184164 13.834835 11.494565 9.442835 43 H 9.714938 11.114610 13.068620 11.478511 9.188227 44 H 5.965980 7.011606 8.965299 8.253394 6.074674 45 H 4.771311 5.428341 7.243982 6.627373 4.575200 46 H 5.813988 6.860846 8.424720 6.308656 3.967749 47 H 5.432684 7.011833 8.900464 7.515364 5.117017 48 H 6.732074 8.111633 9.907423 8.018043 5.634608 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465626 5.956983 4.509838 0.000000 45 H 4.539662 7.164248 6.067670 1.773165 0.000000 46 H 3.523835 6.455143 6.092754 4.758796 4.400552 47 H 4.916974 6.925705 6.014404 4.911381 4.844923 48 H 3.563083 5.188410 4.586175 4.420201 4.745670 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327056 0.0737502 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8659692383 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8115627953 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= -0.000024 -0.000006 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 5.11D-15 for 220. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1278 220. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 220. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2428 95. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000231 -0.000003041 -0.000001883 2 9 -0.000000445 -0.000001611 -0.000001012 3 9 0.000002228 0.000002614 0.000001220 4 8 0.000000638 0.000000818 0.000000102 5 7 -0.000002045 0.000001163 0.000000620 6 7 -0.000001954 0.000001266 0.000001382 7 7 -0.000003102 0.000002225 0.000001702 8 7 0.000000259 -0.000000862 -0.000000629 9 7 0.000000073 0.000001998 0.000001185 10 6 -0.000002739 0.000002110 0.000002191 11 6 -0.000002460 0.000001033 0.000001155 12 6 -0.000001503 -0.000000572 -0.000000034 13 6 0.000000194 -0.000000032 -0.000000213 14 6 0.000000750 -0.000001356 -0.000000902 15 6 0.000002319 -0.000001004 -0.000001014 16 6 0.000000414 -0.000001713 -0.000001138 17 6 -0.000000419 -0.000002489 -0.000001663 18 6 0.000000115 -0.000001429 -0.000000814 19 6 0.000000177 0.000001378 0.000000913 20 6 0.000000039 -0.000000673 -0.000000385 21 6 -0.000000696 -0.000001012 -0.000000677 22 6 -0.000000434 -0.000000479 -0.000000183 23 6 -0.000000100 0.000000774 0.000000481 24 6 0.000000743 0.000001097 0.000000590 25 6 0.000000757 0.000000363 0.000000154 26 6 0.000000500 0.000000166 0.000000105 27 6 0.000001272 0.000001244 0.000000548 28 6 0.000001239 0.000001605 0.000000946 29 6 0.000001192 0.000000872 0.000000271 30 6 0.000000535 -0.000000247 -0.000000229 31 6 0.000000007 -0.000000502 -0.000000294 32 1 -0.000002930 0.000003089 0.000002492 33 1 -0.000002224 0.000000683 0.000000948 34 1 0.000000597 0.000000319 0.000000361 35 1 0.000000326 -0.000001974 -0.000001335 36 1 -0.000000647 -0.000003163 -0.000001835 37 1 -0.000001314 -0.000001851 -0.000000960 38 1 -0.000001224 -0.000000666 -0.000000226 39 1 0.000001358 0.000001916 0.000000999 40 1 0.000001312 0.000000709 0.000000191 41 1 0.000001447 0.000001839 0.000000919 42 1 0.000001347 0.000001139 0.000000514 43 1 0.000000134 -0.000000819 -0.000000548 44 1 -0.000001834 -0.000001003 -0.000000389 45 1 -0.000001697 -0.000000549 -0.000000028 46 1 0.000002710 -0.000000438 -0.000000765 47 1 0.000002710 -0.000001972 -0.000001739 48 1 0.000002602 -0.000000966 -0.000001092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003163 RMS 0.000001348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000293 RMS 0.000000063 Search for a local minimum. Step number 103 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 17 103 DE= -6.37D-12 DEPred=-1.32D-11 R= 4.83D-01 Trust test= 4.83D-01 RLast= 9.10D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 Eigenvalues --- 0.00236 0.00303 0.00334 0.00463 0.00685 Eigenvalues --- 0.00884 0.00972 0.01523 0.01626 0.01659 Eigenvalues --- 0.01813 0.01906 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02157 0.02171 0.02183 0.02193 Eigenvalues --- 0.02197 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02293 0.02332 0.02433 Eigenvalues --- 0.02495 0.02660 0.03024 0.03410 0.04690 Eigenvalues --- 0.04818 0.04901 0.05276 0.05533 0.05568 Eigenvalues --- 0.05639 0.06075 0.06248 0.06724 0.07266 Eigenvalues --- 0.07388 0.08489 0.08528 0.09375 0.12764 Eigenvalues --- 0.15239 0.15696 0.15840 0.15927 0.15990 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16111 0.16191 0.17087 0.18616 Eigenvalues --- 0.19300 0.20758 0.21445 0.22014 0.22168 Eigenvalues --- 0.22634 0.22984 0.23430 0.23806 0.23999 Eigenvalues --- 0.24438 0.24747 0.24962 0.25004 0.25108 Eigenvalues --- 0.25279 0.25493 0.25846 0.26097 0.27917 Eigenvalues --- 0.28114 0.29352 0.29868 0.30344 0.30732 Eigenvalues --- 0.32001 0.33849 0.34394 0.34470 0.34596 Eigenvalues --- 0.34614 0.34854 0.34907 0.35012 0.35307 Eigenvalues --- 0.35369 0.35393 0.35426 0.35433 0.35463 Eigenvalues --- 0.35660 0.35923 0.36097 0.36874 0.37213 Eigenvalues --- 0.41131 0.41493 0.42304 0.42315 0.42970 Eigenvalues --- 0.43192 0.43876 0.45380 0.46356 0.46602 Eigenvalues --- 0.46820 0.47012 0.47267 0.47371 0.47830 Eigenvalues --- 0.48317 0.48784 0.49511 0.51909 0.52268 Eigenvalues --- 0.53769 0.54260 0.55209 0.56313 0.59552 Eigenvalues --- 0.63992 0.67686 1.25951 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-5.21760102D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.35802903D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002678 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 0.00000 0.00000 0.00000 0.00000 3.27922 R2 3.24077 -0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R4 2.54428 0.00000 0.00000 0.00000 0.00000 2.54429 R5 2.65515 0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.84976 0.00000 0.00000 0.00000 0.00000 1.84976 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54119 -0.00000 0.00000 -0.00000 -0.00000 2.54119 R9 2.72580 0.00000 0.00000 0.00000 0.00000 2.72580 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49830 -0.00000 0.00000 -0.00000 -0.00000 2.49830 R13 2.46475 -0.00000 0.00000 -0.00000 -0.00000 2.46475 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06555 0.00000 0.00000 -0.00000 -0.00000 2.06555 R26 2.06433 0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70029 0.00000 0.00000 0.00000 0.00000 2.70029 R33 2.65167 -0.00000 0.00000 -0.00000 -0.00000 2.65167 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65140 -0.00000 0.00000 -0.00000 -0.00000 2.65140 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64971 -0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 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 1.56443 -0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85047 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000150 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.696052D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995440 7.984301 6.706315 2 9 0 -2.014304 10.796734 2.824210 3 9 0 2.463739 9.476361 0.054279 4 8 0 1.049215 8.394196 4.507368 5 7 0 1.083033 11.160037 5.095510 6 7 0 2.108696 10.875575 5.924543 7 7 0 2.700853 12.490054 4.453927 8 7 0 -0.529431 7.361496 6.476603 9 7 0 3.814984 4.264225 11.912592 10 6 0 3.051099 11.699994 5.501659 11 6 0 1.454061 12.115001 4.224474 12 6 0 -0.144469 10.404108 5.144607 13 6 0 -0.084089 9.167661 4.204842 14 6 0 -1.387653 8.322017 4.372604 15 6 0 -1.376623 7.099753 3.447387 16 6 0 -1.519682 7.874237 5.800090 17 6 0 -2.201414 7.296722 8.061960 18 6 0 -0.888168 7.035721 7.764634 19 6 0 3.016085 4.736449 11.211059 20 6 0 0.111762 6.450623 8.664182 21 6 0 -0.089852 6.417311 10.052425 22 6 0 0.857273 5.852855 10.892012 23 6 0 2.034527 5.316016 10.349378 24 6 0 2.251845 5.351020 8.964597 25 6 0 1.295141 5.914784 8.134200 26 6 0 0.062858 9.644521 2.768860 27 6 0 1.203650 9.323511 2.033389 28 6 0 1.350572 9.800495 0.738771 29 6 0 0.394180 10.599686 0.128429 30 6 0 -0.749344 10.926287 0.851620 31 6 0 -0.894016 10.448220 2.145030 32 1 0 4.024363 11.736140 5.972249 33 1 0 0.792776 12.501748 3.462265 34 1 0 0.850016 7.941964 5.352326 35 1 0 -2.242498 8.956741 4.125402 36 1 0 -2.739545 7.104416 8.979631 37 1 0 -0.985669 6.851883 10.484658 38 1 0 0.697495 5.832426 11.965097 39 1 0 3.163807 4.934621 8.549070 40 1 0 1.454550 5.937029 7.061514 41 1 0 1.972609 8.706132 2.481043 42 1 0 0.543389 10.955660 -0.885226 43 1 0 -1.529822 11.547838 0.425535 44 1 0 -0.974929 11.057088 4.874122 45 1 0 -0.276426 10.078951 6.177755 46 1 0 -0.498367 6.482902 3.651090 47 1 0 -2.273725 6.494756 3.601387 48 1 0 -1.346467 7.412747 2.400484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893173 0.000000 3 F 8.733754 5.428514 0.000000 4 O 4.621971 4.241504 4.796035 0.000000 5 N 5.414235 3.858017 5.491368 2.827885 0.000000 6 N 5.918010 5.159206 6.045151 3.047643 1.349147 7 N 7.604132 5.268398 5.338115 4.416653 2.190415 8 N 2.553793 5.229310 7.394455 2.726991 4.351595 9 N 9.344847 12.619547 13.023510 8.918715 10.074144 10 C 7.198486 5.800251 5.912993 3.990546 2.080815 11 C 6.558984 3.965869 5.037102 3.753441 1.344738 12 C 4.052460 3.005775 5.794386 2.422954 1.442429 13 C 4.016674 2.878498 4.879948 1.405044 2.474880 14 C 2.853987 2.985706 5.900310 2.441658 3.831611 15 C 3.744811 3.802980 5.648878 2.946834 5.025150 16 C 1.735287 4.200179 7.172781 2.922451 4.250535 17 C 1.714940 6.302311 9.520369 4.940260 5.874744 18 C 2.541740 6.310404 8.754517 4.026002 5.293377 19 C 8.184113 11.505264 12.134479 7.885884 9.077396 20 C 3.979965 7.583806 9.424294 4.683524 5.988102 21 C 4.700463 8.667754 10.762970 5.996099 6.959893 22 C 6.075074 9.888242 11.539800 6.874514 7.862352 23 C 6.759603 10.151821 11.112234 6.676460 7.915873 24 C 6.290311 9.249875 9.821257 5.529388 7.076767 25 C 4.973012 7.936111 8.907052 4.400213 6.065584 26 C 5.254814 2.375976 3.627872 2.357673 2.958183 27 C 6.423556 3.626433 2.351183 2.647272 3.572669 28 C 7.602497 4.082148 1.346378 4.033710 4.571773 29 C 7.848461 3.620339 2.355936 4.946551 5.045831 30 C 6.926592 2.346916 3.614131 4.796956 4.628482 31 C 5.593943 1.355652 4.073115 3.684536 3.622256 32 H 7.993296 6.874454 6.524148 4.708075 3.122816 33 H 6.729173 3.345726 4.853808 4.246174 2.133525 34 H 4.077084 4.769215 5.746979 0.978850 3.236703 35 H 2.858964 2.265115 6.244414 3.361210 4.105458 36 H 2.451050 7.214457 10.600103 6.001614 6.793126 37 H 4.426898 8.677696 11.295091 6.499806 7.202960 38 H 6.776661 10.749606 12.580360 7.893294 8.701914 39 H 7.115661 9.692844 9.658104 5.724991 7.417041 40 H 4.911202 7.321505 7.914965 3.567300 5.593122 41 H 6.561667 4.514848 2.592999 2.248544 3.694379 42 H 8.887282 4.508544 2.599758 5.991413 6.008510 43 H 7.368516 2.559789 4.514131 5.766997 5.365266 44 H 4.108700 2.313056 6.128133 3.364916 2.072394 45 H 3.472747 3.844697 6.735619 2.717704 2.046492 46 H 4.221845 4.646606 5.538223 2.604086 5.144198 47 H 3.518550 4.379306 6.626877 3.933269 5.938441 48 H 4.646070 3.475186 4.927560 3.337888 5.216112 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428683 6.389684 0.000000 9 N 9.081746 11.159626 7.616889 0.000000 10 C 1.321598 1.358164 5.709052 9.847551 0.000000 11 C 2.203397 1.322046 5.621578 11.239030 2.086615 12 C 2.430501 3.595007 3.343635 9.958968 3.466766 13 C 3.268432 4.342378 2.936232 9.932566 4.233657 14 C 4.599307 5.839095 2.466973 10.019208 5.691046 15 C 5.704436 6.833322 3.156326 10.327279 6.707233 16 C 4.710483 6.397722 1.304290 8.879951 5.968042 17 C 5.996148 8.001302 2.305012 7.760184 7.316614 18 C 5.206881 7.320629 1.376171 6.856120 6.511092 19 C 8.152268 10.289636 6.471215 1.163350 9.004968 20 C 5.574367 7.804125 2.454857 5.389467 6.796849 21 C 6.461357 8.718339 3.724408 4.831537 7.647339 22 C 7.174227 9.428687 4.867729 3.509044 8.249716 23 C 7.105868 9.309520 5.075062 2.592283 8.080160 24 C 6.307387 8.456569 4.238823 3.509302 7.276003 25 C 5.491257 7.665156 2.858263 4.832204 6.594112 26 C 3.957181 4.230311 4.394356 11.253171 4.541227 27 C 4.285918 4.257654 5.157056 11.402372 4.592346 28 C 5.350027 4.781148 6.511977 12.711329 5.402314 29 C 6.050671 5.253967 7.185976 13.809652 6.094383 30 C 5.822843 5.227412 6.663072 13.695301 6.055150 31 C 4.845991 4.735311 5.331352 12.482858 5.328961 32 H 2.100625 2.150666 6.334739 9.547829 1.081667 33 H 3.230928 2.150416 6.103824 12.181895 3.146738 34 H 3.243113 4.991778 1.871848 8.084176 4.357736 35 H 5.084459 6.085142 3.317764 10.924886 6.118962 36 H 6.860076 8.892976 3.349006 7.722098 8.169895 37 H 6.823477 9.041523 4.066000 5.637485 8.039276 38 H 7.994569 10.234996 5.828119 3.490093 9.041230 39 H 6.579996 8.606341 4.881071 3.490951 7.420896 40 H 5.109780 7.162048 2.511455 5.648264 6.180121 41 H 4.072186 4.329051 4.902321 10.586737 4.387536 42 H 6.987815 5.959494 8.262293 14.807525 6.901807 43 H 6.627959 5.917291 7.425744 14.614050 6.839227 44 H 3.262678 3.967535 4.052630 10.891570 4.125049 45 H 2.527356 4.201094 2.745521 9.134497 3.762620 46 H 5.591149 6.853133 2.959124 9.580184 6.575817 47 H 6.617722 7.836891 3.472847 10.541526 7.685004 48 H 6.028957 6.810028 4.157514 11.270935 6.880143 11 12 13 14 15 11 C 0.000000 12 C 2.515770 0.000000 13 C 3.324621 1.554222 0.000000 14 C 4.741730 2.544916 1.562861 0.000000 15 C 5.811140 3.913761 2.553551 1.532996 0.000000 16 C 5.413852 2.953153 2.505731 1.501884 2.481028 17 C 7.162723 4.732633 4.781301 3.914689 4.691840 18 C 6.619505 4.331704 4.226562 3.661955 4.345263 19 C 10.280823 8.883316 8.850638 8.888963 9.227984 20 C 7.321062 5.299349 5.225550 4.916097 5.463663 21 C 8.295321 6.323306 6.462096 6.129646 6.763729 22 C 9.166607 7.399328 7.522788 7.323874 7.871943 23 C 9.169383 7.597785 7.555066 7.514598 7.902857 24 C 8.297991 6.772617 6.532886 6.569563 6.831065 25 C 7.331705 5.582488 5.284254 5.209776 5.523468 26 C 3.187088 2.502825 1.520208 2.534756 3.001391 27 C 3.557524 3.558763 2.529381 3.631772 3.688129 28 C 4.185425 4.691577 3.804258 4.784194 4.697680 29 C 4.494120 5.048806 4.347020 5.135730 5.138167 30 C 4.200497 4.366724 3.844402 4.425719 4.666246 31 C 3.551860 3.092124 2.557076 3.118734 3.625090 32 H 3.131246 4.454038 5.157537 6.595832 7.552593 33 H 1.080664 2.847596 3.526536 4.801368 5.821346 34 H 4.364763 2.663513 1.921355 2.472136 3.048939 35 H 4.863021 2.745064 2.170144 1.093044 2.158205 36 H 8.081077 5.685929 5.840123 4.953268 5.697658 37 H 8.534787 6.468543 6.753648 6.299213 7.052479 38 H 9.998019 8.253984 8.482701 8.257836 8.857735 39 H 8.554719 7.242261 6.880391 7.045077 7.164529 40 H 6.798245 5.117244 4.578752 4.582196 4.735967 41 H 3.863785 3.802594 2.722958 3.875165 3.838180 42 H 5.318123 6.093952 5.431341 6.189489 6.109501 43 H 4.863864 5.049452 4.694523 5.099558 5.379640 44 H 2.727859 1.090508 2.193505 2.811134 4.225805 45 H 3.309892 1.091115 2.181703 2.753218 4.188194 46 H 5.988429 4.210902 2.772399 2.166508 1.092399 47 H 6.772871 4.711506 3.507575 2.172276 1.092945 48 H 5.768977 4.233586 2.815853 2.172032 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726415 6.610153 5.692775 0.000000 20 C 3.590448 2.535614 1.466761 4.226117 0.000000 21 C 4.716927 3.032162 2.500745 3.716797 1.403202 22 C 5.971899 4.410160 3.771767 2.451250 2.424116 23 C 6.314501 5.205638 4.263851 1.428933 2.797184 24 C 5.532192 4.942877 3.760028 2.451194 2.424733 25 C 4.148585 3.760435 2.481918 3.717147 1.402993 26 C 3.850544 6.217394 5.715596 10.202031 6.705087 27 C 4.868775 7.214292 6.515892 10.419006 7.308428 28 C 6.129093 8.515550 7.875194 11.751056 8.693011 29 C 6.577133 8.977060 8.523960 12.809240 9.494923 30 C 5.864792 8.201905 7.933822 12.641619 9.044844 31 C 4.514013 6.830175 6.574582 11.406406 7.713087 32 H 6.758725 7.926892 7.031325 8.800990 7.105746 33 H 5.676861 7.564038 7.156354 11.193158 8.008735 34 H 2.412581 4.131547 3.108342 7.020822 3.706415 35 H 2.121051 4.272452 4.332268 9.781109 5.694181 36 H 3.491443 1.081058 2.215521 6.611643 2.942262 37 H 4.824475 2.746886 2.727972 4.584403 2.163214 38 H 6.862374 5.077629 4.648240 2.673125 3.409001 39 H 6.175217 5.882380 4.631248 2.673439 3.409764 40 H 3.766965 4.026876 2.681385 4.593311 2.152999 41 H 4.889194 7.110242 6.236237 9.646782 6.839684 42 H 7.644925 10.048578 9.603924 13.824360 10.567538 43 H 6.510091 8.765730 8.639057 13.542076 9.826073 44 H 3.359272 5.080052 4.953178 9.799767 6.063412 45 H 2.559118 3.872546 3.486211 8.044695 4.415629 46 H 2.756283 4.797755 4.168789 8.517898 5.050187 47 H 2.702932 4.532670 4.420977 9.432966 5.596820 48 H 3.435156 5.726841 5.396878 10.189242 6.502771 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411227 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967968 8.999634 8.949172 7.849392 6.649536 27 C 8.626939 9.520537 9.268552 8.057359 6.989112 28 C 10.013237 10.904839 10.627423 9.395442 8.354292 29 C 10.780178 11.772917 11.622208 10.444007 9.319464 30 C 10.267454 11.363556 11.376840 10.291313 9.073646 31 C 8.911891 10.034644 10.110747 9.076584 7.823977 32 H 7.865401 8.297443 8.021016 7.270882 6.783131 33 H 9.012748 9.970611 10.030405 9.139883 8.091196 34 H 5.029796 5.920520 5.767946 4.661182 3.470795 35 H 6.797955 8.064100 8.383657 7.524504 6.151330 36 H 2.940046 4.261538 5.278858 5.290426 4.290533 37 H 1.085433 2.135516 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144950 1.084695 41 H 8.174245 8.951512 8.567813 7.305561 6.341039 42 H 11.858744 12.839022 12.658808 11.460795 10.359808 43 H 11.003310 12.152292 12.248382 11.207905 9.956668 44 H 7.008973 8.164312 8.484996 7.726788 6.498047 45 H 5.334369 6.431904 6.740067 6.042514 4.861871 46 H 6.414692 7.393624 7.255635 6.089185 4.861862 47 H 6.811108 7.960427 8.092333 7.110059 5.798239 48 H 7.818067 8.910431 8.888887 7.764415 6.488258 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789203 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507276 5.412191 6.187501 6.972803 7.047338 33 H 3.029413 3.508803 3.876252 3.858909 3.416969 34 H 3.192587 3.612350 4.998958 5.878807 5.632094 35 H 2.761868 4.048083 5.009126 5.062324 4.101983 36 H 7.271813 8.289960 9.586953 10.019028 9.199574 37 H 8.272349 9.073368 10.446753 11.099616 10.461932 38 H 9.975249 10.539577 11.924868 12.764227 12.310570 39 H 8.075263 8.096831 9.378983 10.520029 10.510164 40 H 5.840306 6.067392 7.410416 8.422139 8.265145 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383488 2.165420 1.084906 44 H 2.739430 3.977595 4.907964 4.960371 4.030945 45 H 3.453173 4.465096 5.683943 6.108618 5.413810 46 H 3.330036 3.685495 4.786084 5.491238 5.257727 47 H 4.009207 4.748959 5.679613 6.002467 5.433546 48 H 2.665092 3.207628 3.966945 4.283535 3.885937 31 32 33 34 35 31 C 0.000000 32 H 6.363708 0.000000 33 H 2.966033 4.162851 0.000000 34 H 4.428285 4.985635 4.936319 0.000000 35 H 2.822195 7.099961 4.713779 3.478327 0.000000 36 H 7.829353 8.731990 8.488216 5.171438 5.219359 37 H 9.082479 8.325756 9.186830 5.558673 6.815437 38 H 10.966867 9.046332 10.806808 6.942777 8.936763 39 H 9.374297 7.324017 9.421189 4.961544 8.060672 40 H 7.073784 6.435847 7.515856 2.703063 5.604247 41 H 3.371248 5.057584 4.094082 3.176229 4.531429 42 H 3.392062 7.729896 4.620959 6.934222 6.071510 43 H 2.137773 7.851781 3.940322 6.552803 4.572823 44 H 2.797358 5.163323 2.684244 3.641853 2.564911 45 H 4.096418 4.613598 3.793023 2.552826 3.055642 46 H 4.260106 7.310223 6.158670 2.615569 3.063796 47 H 4.433334 8.529889 6.745869 3.862377 2.517327 48 H 3.079622 7.764988 5.621537 3.717254 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324857 0.000000 38 H 4.726966 2.462526 0.000000 39 H 6.304202 4.963924 4.307898 0.000000 40 H 4.757352 4.302271 4.962781 2.477742 0.000000 41 H 8.185446 8.731981 9.991566 7.243218 5.377456 42 H 11.087161 12.184140 13.834814 11.494584 9.442857 43 H 9.714936 11.114587 13.068603 11.478529 9.188247 44 H 5.965960 7.011559 8.965267 8.253422 6.074706 45 H 4.771302 5.428297 7.243951 6.627403 4.575241 46 H 5.813992 6.860850 8.424720 6.308637 3.967726 47 H 5.432696 7.011850 8.900476 7.515341 5.116989 48 H 6.732080 8.111634 9.907422 8.018029 5.634593 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465624 5.956985 4.509842 0.000000 45 H 4.539655 7.164245 6.067674 1.773165 0.000000 46 H 3.523845 6.455152 6.092757 4.758791 4.400553 47 H 4.916981 6.925712 6.014405 4.911374 4.844928 48 H 3.563089 5.188418 4.586178 4.420198 4.745672 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327058 0.0737501 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8660758697 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8116693935 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= 0.000023 0.000006 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 731. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1394 610. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 731. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 1359 731. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000243 -0.000002999 -0.000001831 2 9 -0.000000472 -0.000001600 -0.000000895 3 9 0.000002155 0.000002610 0.000001277 4 8 0.000000732 0.000000688 0.000000467 5 7 -0.000002148 0.000000575 0.000000918 6 7 -0.000002294 0.000001520 0.000001315 7 7 -0.000002600 0.000002118 0.000001962 8 7 0.000000414 -0.000000833 -0.000000740 9 7 0.000000129 0.000001964 0.000001237 10 6 -0.000002729 0.000002408 0.000001830 11 6 -0.000002386 0.000001088 0.000001181 12 6 -0.000001385 -0.000000323 -0.000000018 13 6 -0.000000038 -0.000000182 -0.000000129 14 6 0.000000834 -0.000001189 -0.000000995 15 6 0.000002240 -0.000001195 -0.000001174 16 6 0.000000437 -0.000001715 -0.000001064 17 6 -0.000000348 -0.000002562 -0.000001564 18 6 0.000000004 -0.000001410 -0.000000816 19 6 0.000000106 0.000001418 0.000000885 20 6 0.000000020 -0.000000656 -0.000000510 21 6 -0.000000706 -0.000001096 -0.000000510 22 6 -0.000000779 -0.000000334 -0.000000107 23 6 0.000000170 0.000000647 0.000000413 24 6 0.000000813 0.000001096 0.000000546 25 6 0.000000763 0.000000467 0.000000116 26 6 0.000000504 0.000000157 -0.000000021 27 6 0.000001170 0.000001244 0.000000613 28 6 0.000001410 0.000001617 0.000000736 29 6 0.000001151 0.000000848 0.000000335 30 6 0.000000425 -0.000000223 -0.000000178 31 6 0.000000137 -0.000000528 -0.000000404 32 1 -0.000003042 0.000003044 0.000002474 33 1 -0.000002330 0.000000739 0.000000805 34 1 0.000000555 0.000000478 0.000000165 35 1 0.000000364 -0.000001965 -0.000001323 36 1 -0.000000733 -0.000003119 -0.000001899 37 1 -0.000001279 -0.000001916 -0.000000955 38 1 -0.000001239 -0.000000689 -0.000000202 39 1 0.000001386 0.000001940 0.000000973 40 1 0.000001351 0.000000694 0.000000229 41 1 0.000001454 0.000001849 0.000000906 42 1 0.000001364 0.000001144 0.000000477 43 1 0.000000158 -0.000000816 -0.000000547 44 1 -0.000001850 -0.000001015 -0.000000300 45 1 -0.000001702 -0.000000668 -0.000000133 46 1 0.000002722 -0.000000431 -0.000000753 47 1 0.000002738 -0.000001921 -0.000001714 48 1 0.000002595 -0.000000966 -0.000001078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003119 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000152 RMS 0.000000034 Search for a local minimum. Step number 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= 4.59D-11 DEPred=-1.70D-11 R=-2.71D+00 Trust test=-2.71D+00 RLast= 8.89D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 Eigenvalues --- 0.00228 0.00281 0.00318 0.00442 0.00753 Eigenvalues --- 0.00884 0.00969 0.01524 0.01624 0.01660 Eigenvalues --- 0.01813 0.01905 0.02049 0.02065 0.02125 Eigenvalues --- 0.02139 0.02158 0.02171 0.02183 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02293 0.02331 0.02437 Eigenvalues --- 0.02494 0.02635 0.03020 0.03415 0.04686 Eigenvalues --- 0.04813 0.04890 0.05278 0.05536 0.05576 Eigenvalues --- 0.05640 0.06084 0.06252 0.06748 0.07328 Eigenvalues --- 0.07395 0.08477 0.08535 0.09369 0.12793 Eigenvalues --- 0.15361 0.15712 0.15857 0.15939 0.15991 Eigenvalues --- 0.15999 0.16002 0.16006 0.16009 0.16022 Eigenvalues --- 0.16055 0.16107 0.16222 0.17197 0.18650 Eigenvalues --- 0.19409 0.20742 0.21484 0.22019 0.22174 Eigenvalues --- 0.22629 0.22985 0.23450 0.23790 0.24006 Eigenvalues --- 0.24438 0.24747 0.24963 0.25002 0.25110 Eigenvalues --- 0.25291 0.25524 0.25839 0.26095 0.27891 Eigenvalues --- 0.28115 0.29315 0.29873 0.30332 0.30745 Eigenvalues --- 0.32016 0.33838 0.34395 0.34468 0.34606 Eigenvalues --- 0.34616 0.34842 0.34920 0.35005 0.35306 Eigenvalues --- 0.35370 0.35392 0.35424 0.35432 0.35466 Eigenvalues --- 0.35660 0.35923 0.36124 0.36850 0.37195 Eigenvalues --- 0.41177 0.41484 0.42300 0.42467 0.42958 Eigenvalues --- 0.43158 0.43988 0.45380 0.46353 0.46633 Eigenvalues --- 0.46854 0.47015 0.47254 0.47419 0.47844 Eigenvalues --- 0.48379 0.48880 0.49455 0.51948 0.52456 Eigenvalues --- 0.53826 0.54329 0.55121 0.56302 0.59495 Eigenvalues --- 0.64197 0.67768 1.25952 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-2.09780337D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.27783221D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002258 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 0.00000 0.00000 0.00000 0.00000 3.27922 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56181 -0.00000 0.00000 0.00000 0.00000 2.56181 R4 2.54429 0.00000 0.00000 -0.00000 -0.00000 2.54428 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.84976 -0.00000 0.00000 -0.00000 -0.00000 1.84976 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54119 0.00000 0.00000 0.00000 0.00000 2.54119 R9 2.72580 -0.00000 0.00000 -0.00000 -0.00000 2.72580 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49830 0.00000 0.00000 0.00000 0.00000 2.49830 R13 2.46475 -0.00000 0.00000 -0.00000 -0.00000 2.46475 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06076 0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70029 0.00000 0.00000 -0.00000 -0.00000 2.70029 R33 2.65167 0.00000 0.00000 0.00000 0.00000 2.65167 R34 2.65127 0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61887 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1.85047 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11243 0.00000 0.00000 -0.00000 -0.00000 2.11243 A5 2.25108 0.00000 0.00000 0.00000 0.00000 2.25108 A6 1.78642 0.00000 0.00000 0.00000 0.00000 1.78642 A7 1.78448 -0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96125 0.00000 0.00000 0.00000 0.00000 1.96125 A9 2.01067 0.00000 0.00000 0.00000 0.00000 2.01067 A10 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A11 2.15103 -0.00000 0.00000 0.00000 0.00000 2.15103 A12 1.92756 0.00000 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 1.94258 0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90267 0.00000 0.00000 0.00000 0.00000 1.90267 A17 1.86640 -0.00000 0.00000 -0.00000 -0.00000 1.86640 A18 1.93475 -0.00000 0.00000 0.00000 0.00000 1.93475 A19 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89779 0.00000 0.00000 -0.00000 -0.00000 1.89779 A21 1.91674 -0.00000 0.00000 -0.00000 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0.00000 -3.13811 D30 0.94447 -0.00000 0.00000 -0.00001 -0.00001 0.94446 D31 3.06677 -0.00000 0.00000 -0.00001 -0.00001 3.06676 D32 -1.10333 -0.00000 0.00000 -0.00001 -0.00001 -1.10334 D33 3.06534 0.00000 0.00000 -0.00001 -0.00001 3.06533 D34 -1.09556 0.00000 0.00000 -0.00001 -0.00001 -1.09556 D35 1.01754 -0.00000 0.00000 -0.00001 -0.00001 1.01753 D36 -1.11964 -0.00000 0.00000 -0.00001 -0.00001 -1.11965 D37 1.00265 0.00000 0.00000 -0.00001 -0.00001 1.00264 D38 3.11574 -0.00000 0.00000 -0.00001 -0.00001 3.11574 D39 -1.04046 -0.00000 0.00000 -0.00000 -0.00000 -1.04046 D40 1.07889 -0.00000 0.00000 -0.00000 -0.00000 1.07889 D41 -3.13813 -0.00000 0.00000 -0.00000 -0.00000 -3.13813 D42 3.12862 -0.00000 0.00000 -0.00000 -0.00000 3.12861 D43 -1.03522 -0.00000 0.00000 -0.00000 -0.00000 -1.03522 D44 1.03095 -0.00000 0.00000 -0.00000 -0.00000 1.03095 D45 1.03260 0.00000 0.00000 -0.00000 -0.00000 1.03260 D46 -3.13124 -0.00000 0.00000 -0.00000 -0.00000 -3.13124 D47 -1.06506 0.00000 0.00000 -0.00000 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-0.00000 0.03241 D103 0.00100 -0.00000 0.00000 0.00000 0.00000 0.00100 D104 3.13693 -0.00000 0.00000 0.00000 0.00000 3.13693 D105 -0.02773 0.00000 0.00000 0.00000 0.00000 -0.02773 D106 3.10241 0.00000 0.00000 0.00000 0.00000 3.10241 D107 -3.13141 0.00000 0.00000 -0.00000 -0.00000 -3.13141 D108 -0.00128 0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.13922 0.00000 0.00000 0.00000 0.00000 3.13922 D110 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D111 0.00334 0.00000 0.00000 0.00000 0.00000 0.00334 D112 -3.13584 -0.00000 0.00000 0.00000 0.00000 -3.13584 D113 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D114 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D115 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 D116 3.14016 -0.00000 0.00000 -0.00000 -0.00000 3.14016 D117 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D120 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D121 3.13079 -0.00000 0.00000 0.00000 0.00000 3.13079 D122 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-9.354997D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995443 7.984297 6.706313 2 9 0 -2.014303 10.796744 2.824213 3 9 0 2.463721 9.476345 0.054265 4 8 0 1.049213 8.394199 4.507365 5 7 0 1.083042 11.160032 5.095514 6 7 0 2.108690 10.875572 5.924566 7 7 0 2.700883 12.490026 4.453936 8 7 0 -0.529430 7.361503 6.476604 9 7 0 3.814990 4.264241 11.912595 10 6 0 3.051106 11.699977 5.501684 11 6 0 1.454090 12.114981 4.224471 12 6 0 -0.144467 10.404112 5.144605 13 6 0 -0.084091 9.167665 4.204840 14 6 0 -1.387655 8.322023 4.372604 15 6 0 -1.376631 7.099759 3.447386 16 6 0 -1.519683 7.874241 5.800090 17 6 0 -2.201416 7.296717 8.061957 18 6 0 -0.888168 7.035722 7.764633 19 6 0 3.016090 4.736462 11.211061 20 6 0 0.111763 6.450627 8.664182 21 6 0 -0.089867 6.417283 10.052422 22 6 0 0.857259 5.852831 10.892009 23 6 0 2.034531 5.316026 10.349380 24 6 0 2.251865 5.351061 8.964601 25 6 0 1.295160 5.914822 8.134204 26 6 0 0.062854 9.644522 2.768857 27 6 0 1.203641 9.323505 2.033381 28 6 0 1.350558 9.800486 0.738761 29 6 0 0.394167 10.599680 0.128422 30 6 0 -0.749352 10.926288 0.851618 31 6 0 -0.894020 10.448225 2.145029 32 1 0 4.024363 11.736120 5.972287 33 1 0 0.792819 12.501724 3.462247 34 1 0 0.850014 7.941970 5.352324 35 1 0 -2.242499 8.956749 4.125404 36 1 0 -2.739550 7.104408 8.979626 37 1 0 -0.985698 6.851827 10.484653 38 1 0 0.697468 5.832377 11.965092 39 1 0 3.163841 4.934689 8.549077 40 1 0 1.454581 5.937088 7.061520 41 1 0 1.972599 8.706124 2.481032 42 1 0 0.543374 10.955651 -0.885235 43 1 0 -1.529829 11.547842 0.425534 44 1 0 -0.974921 11.057098 4.874118 45 1 0 -0.276429 10.078955 6.177751 46 1 0 -0.498374 6.482907 3.651086 47 1 0 -2.273733 6.494763 3.601390 48 1 0 -1.346479 7.412753 2.400484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893178 0.000000 3 F 8.733752 5.428514 0.000000 4 O 4.621973 4.241504 4.796037 0.000000 5 N 5.414240 3.858022 5.491382 2.827878 0.000000 6 N 5.918003 5.159212 6.045190 3.047648 1.349147 7 N 7.604138 5.268413 5.338130 4.416635 2.190415 8 N 2.553793 5.229310 7.394454 2.726991 4.351585 9 N 9.344848 12.619546 13.023516 8.918717 10.074128 10 C 7.198483 5.800263 5.913031 3.990540 2.080816 11 C 6.558996 3.965882 5.037100 3.753422 1.344738 12 C 4.052468 3.005771 5.794390 2.422953 1.442429 13 C 4.016677 2.878497 4.879949 1.405044 2.474879 14 C 2.853986 2.985707 5.900306 2.441658 3.831610 15 C 3.744805 3.802982 5.648870 2.946837 5.025150 16 C 1.735287 4.200180 7.172778 2.922451 4.250531 17 C 1.714940 6.302314 9.520369 4.940262 5.874747 18 C 2.541740 6.310405 8.754518 4.026003 5.293372 19 C 8.184114 11.505263 12.134484 7.885885 9.077380 20 C 3.979966 7.583807 9.424296 4.683526 5.988093 21 C 4.700463 8.667764 10.762984 5.996112 6.959907 22 C 6.075073 9.888250 11.539813 6.874524 7.862361 23 C 6.759604 10.151820 11.112239 6.676461 7.915859 24 C 6.290313 9.249866 9.821249 5.529377 7.076731 25 C 4.973015 7.936102 8.907042 4.400201 6.065547 26 C 5.254815 2.375976 3.627872 2.357673 2.958190 27 C 6.423556 3.626432 2.351183 2.647273 3.572679 28 C 7.602496 4.082149 1.346378 4.033712 4.571787 29 C 7.848461 3.620339 2.355936 4.946552 5.045845 30 C 6.926593 2.346917 3.614131 4.796957 4.628494 31 C 5.593945 1.355652 4.073115 3.684536 3.622265 32 H 7.993287 6.874466 6.524199 4.708073 3.122816 33 H 6.729193 3.345741 4.853780 4.246148 2.133525 34 H 4.077084 4.769213 5.746981 0.978850 3.236692 35 H 2.858964 2.265117 6.244411 3.361210 4.105459 36 H 2.451049 7.214460 10.600103 6.001617 6.793130 37 H 4.426897 8.677715 11.295113 6.499827 7.202994 38 H 6.776659 10.749619 12.580380 7.893310 8.701935 39 H 7.115663 9.692829 9.658087 5.724971 7.416988 40 H 4.911206 7.321487 7.914943 3.567271 5.593063 41 H 6.561666 4.514848 2.592999 2.248546 3.694387 42 H 8.887281 4.508544 2.599758 5.991414 6.008525 43 H 7.368518 2.559790 4.514131 5.766998 5.365277 44 H 4.108716 2.313052 6.128134 3.364916 2.072396 45 H 3.472751 3.844690 6.735625 2.717705 2.046491 46 H 4.221840 4.646607 5.538213 2.604089 5.144195 47 H 3.518540 4.379309 6.626869 3.933271 5.938440 48 H 4.646064 3.475188 4.927553 3.337893 5.216115 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428668 6.389668 0.000000 9 N 9.081721 11.159586 7.616891 0.000000 10 C 1.321598 1.358164 5.709034 9.847511 0.000000 11 C 2.203397 1.322046 5.621566 11.239004 2.086615 12 C 2.430500 3.595007 3.343634 9.958967 3.466765 13 C 3.268439 4.342374 2.936232 9.932567 4.233660 14 C 4.599306 5.839093 2.466974 10.019210 5.691045 15 C 5.704440 6.833318 3.156329 10.327287 6.707235 16 C 4.710474 6.397716 1.304290 8.879953 5.968032 17 C 5.996137 8.001301 2.305012 7.760185 7.316604 18 C 5.206866 7.320617 1.376171 6.856121 6.511075 19 C 8.152244 10.289599 6.471216 1.163350 9.004929 20 C 5.574348 7.804105 2.454857 5.389468 6.796824 21 C 6.461361 8.718344 3.724412 4.831537 7.647338 22 C 7.174225 9.428685 4.867731 3.509043 8.249709 23 C 7.105845 9.309487 5.075063 2.592283 8.080124 24 C 6.307340 8.456508 4.238822 3.509303 7.275941 25 C 5.491209 7.665099 2.858261 4.832204 6.594053 26 C 3.957200 4.230317 4.394356 11.253173 4.541244 27 C 4.285948 4.257661 5.157055 11.402376 4.592371 28 C 5.350061 4.781164 6.511977 12.711334 5.402348 29 C 6.050702 5.253991 7.185975 13.809655 6.094418 30 C 5.822866 5.227436 6.663072 13.695303 6.055179 31 C 4.846007 4.735328 5.331352 12.482859 5.328981 32 H 2.100625 2.150666 6.334717 9.547778 1.081667 33 H 3.230928 2.150416 6.103816 12.181873 3.146738 34 H 3.243107 4.991756 1.871848 8.084178 4.357721 35 H 5.084458 6.085147 3.317763 10.924887 6.118963 36 H 6.860065 8.892978 3.349007 7.722101 8.169886 37 H 6.823500 9.041555 4.066006 5.637484 8.039299 38 H 7.994581 10.235010 5.828122 3.490093 9.041238 39 H 6.579931 8.606255 4.881068 3.490952 7.420811 40 H 5.109711 7.161966 2.511451 5.648263 6.180038 41 H 4.072217 4.329049 4.902320 10.586742 4.387559 42 H 6.987847 5.959522 8.262292 14.807528 6.901846 43 H 6.627979 5.917318 7.425744 14.614051 6.839255 44 H 3.262675 3.967540 4.052634 10.891571 4.125049 45 H 2.527349 4.201094 2.745518 9.134498 3.762615 46 H 5.591153 6.853123 2.959129 9.580194 6.575815 47 H 6.617723 7.836888 3.472849 10.541532 7.685003 48 H 6.028968 6.810030 4.157517 11.270943 6.880152 11 12 13 14 15 11 C 0.000000 12 C 2.515771 0.000000 13 C 3.324614 1.554222 0.000000 14 C 4.741728 2.544915 1.562860 0.000000 15 C 5.811135 3.913761 2.553552 1.532997 0.000000 16 C 5.413850 2.953155 2.505731 1.501884 2.481028 17 C 7.162730 4.732641 4.781304 3.914689 4.691836 18 C 6.619501 4.331708 4.226565 3.661955 4.345264 19 C 10.280799 8.883314 8.850639 8.888966 9.227991 20 C 7.321051 5.299351 5.225551 4.916098 5.463666 21 C 8.295334 6.323326 6.462109 6.129650 6.763729 22 C 9.166613 7.399343 7.522799 7.323878 7.871944 23 C 9.169362 7.597785 7.555068 7.514600 7.902862 24 C 8.297945 6.772600 6.532877 6.569563 6.831075 25 C 7.331661 5.582469 5.284243 5.209774 5.523477 26 C 3.187087 2.502826 1.520208 2.534755 3.001389 27 C 3.557519 3.558767 2.529382 3.631769 3.688124 28 C 4.185425 4.691581 3.804259 4.784191 4.697674 29 C 4.494129 5.048808 4.347020 5.135727 5.138161 30 C 4.200510 4.366725 3.844402 4.425717 4.666243 31 C 3.551869 3.092123 2.557076 3.118734 3.625089 32 H 3.131246 4.454038 5.157541 6.595831 7.552596 33 H 1.080664 2.847597 3.526524 4.801367 5.821337 34 H 4.364743 2.663510 1.921354 2.472135 3.048943 35 H 4.863026 2.745062 2.170143 1.093044 2.158205 36 H 8.081086 5.685938 5.840126 4.953267 5.697652 37 H 8.534825 6.468579 6.753670 6.299221 7.052476 38 H 9.998040 8.254009 8.482717 8.257841 8.857734 39 H 8.554651 7.242232 6.880374 7.045074 7.164542 40 H 6.798177 5.117208 4.578729 4.582192 4.735982 41 H 3.863773 3.802598 2.722959 3.875162 3.838175 42 H 5.318134 6.093955 5.431341 6.189486 6.109495 43 H 4.863881 5.049452 4.694523 5.099557 5.379638 44 H 2.727866 1.090508 2.193506 2.811138 4.225809 45 H 3.309894 1.091115 2.181702 2.753214 4.188191 46 H 5.988418 4.210902 2.772399 2.166508 1.092399 47 H 6.772868 4.711506 3.507575 2.172276 1.092945 48 H 5.768974 4.233587 2.815855 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726416 6.610154 5.692776 0.000000 20 C 3.590448 2.535615 1.466761 4.226118 0.000000 21 C 4.716930 3.032159 2.500745 3.716796 1.403202 22 C 5.971901 4.410158 3.771767 2.451250 2.424116 23 C 6.314502 5.205640 4.263852 1.428932 2.797185 24 C 5.532191 4.942880 3.760029 2.451194 2.424734 25 C 4.148584 3.760438 2.481919 3.717147 1.402993 26 C 3.850544 6.217397 5.715598 10.202033 6.705089 27 C 4.868773 7.214293 6.515894 10.419009 7.308430 28 C 6.129091 8.515550 7.875195 11.751060 8.693013 29 C 6.577131 8.977060 8.523961 12.809243 9.494925 30 C 5.864791 8.201907 7.933824 12.641620 9.044845 31 C 4.514013 6.830178 6.574584 11.406407 7.713089 32 H 6.758713 7.926875 7.031302 8.800941 7.105714 33 H 5.676863 7.564052 7.156356 11.193138 8.008729 34 H 2.412580 4.131548 3.108343 7.020824 3.706416 35 H 2.121051 4.272452 4.332268 9.781110 5.694181 36 H 3.491442 1.081058 2.215522 6.611646 2.942264 37 H 4.824479 2.746880 2.727973 4.584402 2.163215 38 H 6.862377 5.077625 4.648240 2.673125 3.409001 39 H 6.175216 5.882384 4.631249 2.673440 3.409764 40 H 3.766963 4.026882 2.681387 4.593311 2.152999 41 H 4.889192 7.110243 6.236238 9.646787 6.839687 42 H 7.644923 10.048578 9.603925 13.824363 10.567540 43 H 6.510091 8.765732 8.639058 13.542077 9.826074 44 H 3.359280 5.080066 4.953188 9.799768 6.063418 45 H 2.559115 3.872552 3.486214 8.044695 4.415631 46 H 2.756284 4.797752 4.168790 8.517907 5.050192 47 H 2.702930 4.532661 4.420975 9.432971 5.596820 48 H 3.435155 5.726837 5.396879 10.189250 6.502774 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411228 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967981 8.999645 8.949174 7.849384 6.649526 27 C 8.626952 9.520550 9.268555 8.057351 6.989102 28 C 10.013250 10.904852 10.627427 9.395434 8.354283 29 C 10.780191 11.772929 11.622210 10.443999 9.319455 30 C 10.267465 11.363566 11.376841 10.291305 9.073637 31 C 8.911903 10.034654 10.110749 9.076576 7.823967 32 H 7.865393 8.297428 8.020971 7.270809 6.783063 33 H 9.012767 9.970622 10.030389 9.139841 8.091157 34 H 5.029808 5.920529 5.767948 4.661174 3.470784 35 H 6.797959 8.064103 8.383658 7.524502 6.151328 36 H 2.940042 4.261536 5.278861 5.290432 4.290540 37 H 1.085433 2.135515 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144949 1.084694 41 H 8.174258 8.951525 8.567817 7.305553 6.341029 42 H 11.858757 12.839034 12.658810 11.460787 10.359799 43 H 11.003321 12.152302 12.248383 11.207897 9.956659 44 H 7.008996 8.164331 8.484998 7.726775 6.498033 45 H 5.334390 6.431921 6.740068 6.042498 4.861852 46 H 6.414693 7.393626 7.255643 6.089198 4.861875 47 H 6.811100 7.960422 8.092337 7.110072 5.798252 48 H 7.818068 8.910434 8.888894 7.764425 6.488267 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507296 5.412224 6.187545 6.972846 7.047371 33 H 3.029397 3.508776 3.876228 3.858897 3.416969 34 H 3.192587 3.612350 4.998959 5.878808 5.632094 35 H 2.761867 4.048081 5.009123 5.062322 4.101982 36 H 7.271815 8.289962 9.586954 10.019028 9.199575 37 H 8.272371 9.073389 10.446775 11.099638 10.461953 38 H 9.975266 10.539595 11.924887 12.764244 12.310586 39 H 8.075246 8.096814 9.378967 10.520012 10.510148 40 H 5.840285 6.067370 7.410395 8.422120 8.265127 41 H 2.147221 1.082981 2.149436 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383489 2.165420 1.084906 44 H 2.739429 3.977596 4.907964 4.960370 4.030943 45 H 3.453173 4.465100 5.683947 6.108620 5.413808 46 H 3.330032 3.685488 4.786076 5.491231 5.257723 47 H 4.009206 4.748954 5.679607 6.002462 5.433544 48 H 2.665091 3.207624 3.966939 4.283529 3.885933 31 32 33 34 35 31 C 0.000000 32 H 6.363731 0.000000 33 H 2.966033 4.162851 0.000000 34 H 4.428285 4.985621 4.936297 0.000000 35 H 2.822195 7.099961 4.713787 3.478326 0.000000 36 H 7.829355 8.731973 8.488234 5.171441 5.219358 37 H 9.082500 8.325772 9.186874 5.558691 6.815445 38 H 10.966883 9.046332 10.806834 6.942791 8.936767 39 H 9.374281 7.323920 9.421126 4.961528 8.060668 40 H 7.073766 6.435757 7.515793 2.703036 5.604242 41 H 3.371248 5.057616 4.094050 3.176231 4.531426 42 H 3.392061 7.729944 4.620949 6.934223 6.071508 43 H 2.137773 7.851813 3.940331 6.552803 4.572822 44 H 2.797356 5.163322 2.684256 3.641853 2.564915 45 H 4.096416 4.613592 3.793028 2.552824 3.055635 46 H 4.260104 7.310224 6.158653 2.615574 3.063796 47 H 4.433334 8.529888 6.745864 3.862379 2.517328 48 H 3.079621 7.765000 5.621527 3.717259 2.482363 36 37 38 39 40 36 H 0.000000 37 H 2.324843 0.000000 38 H 4.726961 2.462525 0.000000 39 H 6.304210 4.963924 4.307899 0.000000 40 H 4.757362 4.302272 4.962781 2.477741 0.000000 41 H 8.185448 8.732003 9.991585 7.243200 5.377431 42 H 11.087161 12.184161 13.834832 11.494567 9.442838 43 H 9.714938 11.114607 13.068618 11.478514 9.188230 44 H 5.965976 7.011599 8.965294 8.253397 6.074677 45 H 4.771310 5.428335 7.243978 6.627376 4.575205 46 H 5.813989 6.860847 8.424720 6.308654 3.967746 47 H 5.432685 7.011835 8.900466 7.515360 5.117013 48 H 6.732075 8.111633 9.907423 8.018041 5.634606 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465626 5.956984 4.509839 0.000000 45 H 4.539661 7.164247 6.067671 1.773165 0.000000 46 H 3.523837 6.455144 6.092754 4.758795 4.400552 47 H 4.916975 6.925707 6.014404 4.911379 4.844923 48 H 3.563085 5.188412 4.586175 4.420200 4.745670 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327057 0.0737501 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8659631855 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8115567372 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= -0.000020 -0.000005 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1636. 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 3.44D-15 for 1626. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2081 338. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000225 -0.000003035 -0.000001893 2 9 -0.000000461 -0.000001609 -0.000000988 3 9 0.000002192 0.000002620 0.000001242 4 8 0.000000626 0.000000804 0.000000160 5 7 -0.000002026 0.000001057 0.000000660 6 7 -0.000002029 0.000001297 0.000001357 7 7 -0.000003053 0.000002214 0.000001742 8 7 0.000000310 -0.000000877 -0.000000615 9 7 0.000000091 0.000001990 0.000001201 10 6 -0.000002732 0.000002147 0.000002149 11 6 -0.000002447 0.000001057 0.000001143 12 6 -0.000001483 -0.000000510 -0.000000012 13 6 0.000000205 -0.000000060 -0.000000189 14 6 0.000000738 -0.000001355 -0.000000914 15 6 0.000002319 -0.000001037 -0.000001046 16 6 0.000000385 -0.000001673 -0.000001133 17 6 -0.000000400 -0.000002501 -0.000001635 18 6 0.000000094 -0.000001421 -0.000000840 19 6 0.000000153 0.000001386 0.000000896 20 6 0.000000033 -0.000000675 -0.000000390 21 6 -0.000000693 -0.000001021 -0.000000649 22 6 -0.000000482 -0.000000459 -0.000000170 23 6 -0.000000064 0.000000761 0.000000475 24 6 0.000000756 0.000001097 0.000000581 25 6 0.000000761 0.000000369 0.000000145 26 6 0.000000504 0.000000171 0.000000085 27 6 0.000001243 0.000001251 0.000000556 28 6 0.000001305 0.000001594 0.000000898 29 6 0.000001175 0.000000868 0.000000289 30 6 0.000000517 -0.000000238 -0.000000237 31 6 0.000000046 -0.000000515 -0.000000296 32 1 -0.000002945 0.000003081 0.000002491 33 1 -0.000002239 0.000000681 0.000000925 34 1 0.000000586 0.000000351 0.000000320 35 1 0.000000331 -0.000001979 -0.000001334 36 1 -0.000000655 -0.000003162 -0.000001843 37 1 -0.000001312 -0.000001855 -0.000000964 38 1 -0.000001226 -0.000000669 -0.000000225 39 1 0.000001363 0.000001919 0.000000995 40 1 0.000001314 0.000000710 0.000000194 41 1 0.000001448 0.000001841 0.000000918 42 1 0.000001352 0.000001140 0.000000506 43 1 0.000000136 -0.000000817 -0.000000549 44 1 -0.000001831 -0.000001010 -0.000000376 45 1 -0.000001704 -0.000000565 -0.000000042 46 1 0.000002708 -0.000000437 -0.000000765 47 1 0.000002714 -0.000001963 -0.000001734 48 1 0.000002601 -0.000000965 -0.000001088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003162 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000217 RMS 0.000000048 Search for a local minimum. Step number 105 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 105 DE= -3.27D-11 DEPred=-9.35D-12 R= 3.50D+00 Trust test= 3.50D+00 RLast= 7.50D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 Eigenvalues --- 0.00236 0.00303 0.00331 0.00466 0.00686 Eigenvalues --- 0.00891 0.00974 0.01520 0.01629 0.01660 Eigenvalues --- 0.01813 0.01906 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02157 0.02171 0.02183 0.02193 Eigenvalues --- 0.02197 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02331 0.02433 Eigenvalues --- 0.02494 0.02656 0.03032 0.03415 0.04689 Eigenvalues --- 0.04816 0.04903 0.05273 0.05532 0.05569 Eigenvalues --- 0.05641 0.06079 0.06256 0.06730 0.07272 Eigenvalues --- 0.07393 0.08514 0.08542 0.09370 0.12770 Eigenvalues --- 0.15218 0.15694 0.15850 0.15928 0.15991 Eigenvalues --- 0.15999 0.16002 0.16006 0.16009 0.16022 Eigenvalues --- 0.16051 0.16109 0.16209 0.17095 0.18633 Eigenvalues --- 0.19313 0.20751 0.21399 0.22014 0.22180 Eigenvalues --- 0.22646 0.22987 0.23432 0.23811 0.24004 Eigenvalues --- 0.24449 0.24754 0.24961 0.24998 0.25111 Eigenvalues --- 0.25279 0.25489 0.25846 0.26083 0.27895 Eigenvalues --- 0.28152 0.29352 0.29876 0.30357 0.30760 Eigenvalues --- 0.31985 0.33837 0.34395 0.34466 0.34602 Eigenvalues --- 0.34616 0.34842 0.34915 0.35004 0.35307 Eigenvalues --- 0.35369 0.35392 0.35424 0.35433 0.35463 Eigenvalues --- 0.35661 0.35923 0.36107 0.36860 0.37174 Eigenvalues --- 0.41108 0.41464 0.42305 0.42531 0.42973 Eigenvalues --- 0.43138 0.44040 0.45381 0.46387 0.46618 Eigenvalues --- 0.46838 0.47019 0.47267 0.47403 0.47847 Eigenvalues --- 0.48443 0.48893 0.49497 0.51914 0.52435 Eigenvalues --- 0.53774 0.54329 0.55246 0.56311 0.59559 Eigenvalues --- 0.64039 0.67549 1.25932 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-3.23187790D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.36398681D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002153 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 0.00000 0.00000 -0.00000 -0.00000 3.27922 R2 3.24077 -0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R4 2.54428 0.00000 0.00000 0.00000 0.00000 2.54429 R5 2.65515 0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.84976 0.00000 0.00000 0.00000 0.00000 1.84976 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54119 -0.00000 0.00000 -0.00000 -0.00000 2.54119 R9 2.72580 0.00000 0.00000 0.00000 0.00000 2.72580 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49830 -0.00000 0.00000 -0.00000 -0.00000 2.49830 R13 2.46475 -0.00000 0.00000 0.00000 0.00000 2.46475 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06555 0.00000 0.00000 -0.00000 -0.00000 2.06555 R26 2.06433 0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70029 0.00000 0.00000 0.00000 0.00000 2.70029 R33 2.65167 -0.00000 0.00000 -0.00000 -0.00000 2.65167 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65140 -0.00000 0.00000 -0.00000 -0.00000 2.65140 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64971 -0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 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 1.56443 -0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85047 0.00000 0.00000 0.00000 0.00000 1.85047 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11243 0.00000 0.00000 0.00000 0.00000 2.11243 A5 2.25108 -0.00000 0.00000 -0.00000 -0.00000 2.25108 A6 1.78642 -0.00000 0.00000 -0.00000 -0.00000 1.78642 A7 1.78448 0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96125 0.00000 0.00000 -0.00000 -0.00000 1.96125 A9 2.01067 -0.00000 0.00000 -0.00000 -0.00000 2.01067 A10 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15103 -0.00000 0.00000 -0.00000 -0.00000 2.15103 A12 1.92756 -0.00000 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 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90267 -0.00000 0.00000 -0.00000 -0.00000 1.90267 A17 1.86640 -0.00000 0.00000 0.00000 0.00000 1.86640 A18 1.93475 -0.00000 0.00000 -0.00000 -0.00000 1.93475 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89779 0.00000 0.00000 0.00000 0.00000 1.89779 A21 1.91674 0.00000 0.00000 0.00000 0.00000 1.91674 A22 1.93029 0.00000 0.00000 -0.00000 -0.00000 1.93029 A23 1.87349 -0.00000 0.00000 -0.00000 -0.00000 1.87349 A24 1.91044 -0.00000 0.00000 -0.00000 -0.00000 1.91044 A25 1.90219 0.00000 0.00000 -0.00000 -0.00000 1.90219 A26 1.93023 0.00000 0.00000 0.00000 0.00000 1.93024 A27 1.93973 -0.00000 0.00000 -0.00000 -0.00000 1.93973 A28 1.91418 0.00000 0.00000 -0.00000 -0.00000 1.91418 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91405 0.00000 0.00000 0.00000 0.00000 1.91406 A31 1.90935 0.00000 0.00000 0.00000 0.00000 1.90935 A32 1.89582 -0.00000 0.00000 0.00000 0.00000 1.89582 A33 1.92139 0.00000 0.00000 0.00000 0.00000 1.92139 A34 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A35 1.92829 0.00000 0.00000 -0.00000 -0.00000 1.92829 A36 1.89764 -0.00000 0.00000 -0.00000 -0.00000 1.89764 A37 1.89452 -0.00000 0.00000 -0.00000 -0.00000 1.89452 A38 1.89240 -0.00000 0.00000 -0.00000 -0.00000 1.89240 A39 1.98203 -0.00000 0.00000 -0.00000 -0.00000 1.98203 A40 2.15581 -0.00000 0.00000 0.00000 0.00000 2.15582 A41 2.14534 0.00000 0.00000 -0.00000 -0.00000 2.14534 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10815 0.00000 0.00000 0.00000 0.00000 2.10815 A44 2.24822 -0.00000 0.00000 -0.00000 -0.00000 2.24822 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08372 0.00000 0.00000 -0.00000 -0.00000 2.08372 A47 2.20894 0.00000 0.00000 -0.00000 -0.00000 2.20894 A48 2.11562 -0.00000 0.00000 -0.00000 -0.00000 2.11562 A49 2.08943 0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07813 0.00000 0.00000 0.00000 0.00000 2.07813 A51 2.10696 -0.00000 0.00000 -0.00000 -0.00000 2.10696 A52 2.09791 -0.00000 0.00000 -0.00000 -0.00000 2.09791 A53 2.07814 0.00000 0.00000 0.00000 0.00000 2.07814 A54 2.08860 0.00000 0.00000 -0.00000 -0.00000 2.08860 A55 2.10152 -0.00000 0.00000 -0.00000 -0.00000 2.10152 A56 2.09302 -0.00000 0.00000 0.00000 0.00000 2.09302 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09348 -0.00000 0.00000 -0.00000 -0.00000 2.09348 A59 2.09722 0.00000 0.00000 0.00000 0.00000 2.09722 A60 2.08824 0.00000 0.00000 -0.00000 -0.00000 2.08824 A61 2.09302 -0.00000 0.00000 -0.00000 -0.00000 2.09302 A62 2.10192 0.00000 0.00000 0.00000 0.00000 2.10192 A63 2.10717 -0.00000 0.00000 -0.00000 -0.00000 2.10717 A64 2.08254 -0.00000 0.00000 -0.00000 -0.00000 2.08254 A65 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A66 2.10013 -0.00000 0.00000 -0.00000 -0.00000 2.10013 A67 2.13671 0.00000 0.00000 0.00000 0.00000 2.13671 A68 2.04572 0.00000 0.00000 0.00000 0.00000 2.04572 A69 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A70 2.08747 -0.00000 0.00000 -0.00000 -0.00000 2.08747 A71 2.10189 0.00000 0.00000 0.00000 0.00000 2.10189 A72 2.07048 -0.00000 0.00000 0.00000 0.00000 2.07048 A73 2.07697 -0.00000 0.00000 -0.00000 -0.00000 2.07697 A74 2.13573 0.00000 0.00000 0.00000 0.00000 2.13573 A75 2.06327 -0.00000 0.00000 -0.00000 -0.00000 2.06327 A76 2.10042 0.00000 0.00000 0.00000 0.00000 2.10042 A77 2.11950 0.00000 0.00000 0.00000 0.00000 2.11950 A78 2.08233 0.00000 0.00000 0.00000 0.00000 2.08233 A79 2.11929 -0.00000 0.00000 0.00000 0.00000 2.11929 A80 2.08156 -0.00000 0.00000 -0.00000 -0.00000 2.08156 A81 2.08326 0.00000 0.00000 0.00000 0.00000 2.08326 A82 2.05437 -0.00000 0.00000 -0.00000 -0.00000 2.05437 A83 2.14550 -0.00000 0.00000 -0.00000 -0.00000 2.14550 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14206 0.00000 0.00000 -0.00000 -0.00000 3.14206 D1 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D2 3.14059 0.00000 0.00000 0.00000 0.00000 3.14060 D3 0.00746 -0.00000 0.00000 -0.00000 -0.00000 0.00746 D4 -3.10984 -0.00000 0.00000 0.00000 0.00000 -3.10984 D5 1.28385 -0.00000 0.00000 0.00000 0.00000 1.28385 D6 -0.82652 0.00000 0.00000 0.00000 0.00000 -0.82652 D7 -2.93370 -0.00000 0.00000 0.00000 0.00000 -2.93370 D8 0.00848 0.00000 0.00000 0.00000 0.00000 0.00848 D9 3.06138 0.00000 0.00000 0.00000 0.00000 3.06138 D10 -0.01004 -0.00000 0.00000 -0.00000 -0.00000 -0.01004 D11 3.13976 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0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.078531D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995440 7.984302 6.706315 2 9 0 -2.014303 10.796735 2.824210 3 9 0 2.463738 9.476360 0.054279 4 8 0 1.049215 8.394196 4.507368 5 7 0 1.083034 11.160037 5.095510 6 7 0 2.108696 10.875576 5.924543 7 7 0 2.700854 12.490054 4.453926 8 7 0 -0.529431 7.361496 6.476603 9 7 0 3.814984 4.264224 11.912592 10 6 0 3.051099 11.699994 5.501659 11 6 0 1.454061 12.115001 4.224474 12 6 0 -0.144469 10.404108 5.144607 13 6 0 -0.084089 9.167661 4.204842 14 6 0 -1.387652 8.322018 4.372604 15 6 0 -1.376623 7.099753 3.447387 16 6 0 -1.519682 7.874237 5.800090 17 6 0 -2.201414 7.296722 8.061960 18 6 0 -0.888168 7.035721 7.764634 19 6 0 3.016085 4.736449 11.211059 20 6 0 0.111762 6.450623 8.664183 21 6 0 -0.089853 6.417309 10.052425 22 6 0 0.857272 5.852853 10.892012 23 6 0 2.034527 5.316016 10.349379 24 6 0 2.251846 5.351022 8.964597 25 6 0 1.295142 5.914786 8.134201 26 6 0 0.062858 9.644521 2.768860 27 6 0 1.203650 9.323510 2.033389 28 6 0 1.350571 9.800494 0.738770 29 6 0 0.394179 10.599686 0.128429 30 6 0 -0.749344 10.926287 0.851620 31 6 0 -0.894016 10.448221 2.145030 32 1 0 4.024363 11.736140 5.972249 33 1 0 0.792777 12.501748 3.462264 34 1 0 0.850016 7.941964 5.352326 35 1 0 -2.242498 8.956742 4.125402 36 1 0 -2.739545 7.104416 8.979631 37 1 0 -0.985671 6.851879 10.484658 38 1 0 0.697493 5.832422 11.965097 39 1 0 3.163809 4.934624 8.549071 40 1 0 1.454552 5.937032 7.061514 41 1 0 1.972609 8.706131 2.481042 42 1 0 0.543389 10.955659 -0.885227 43 1 0 -1.529822 11.547838 0.425535 44 1 0 -0.974928 11.057088 4.874122 45 1 0 -0.276425 10.078952 6.177754 46 1 0 -0.498367 6.482902 3.651090 47 1 0 -2.273725 6.494756 3.601387 48 1 0 -1.346468 7.412747 2.400484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893173 0.000000 3 F 8.733754 5.428514 0.000000 4 O 4.621972 4.241504 4.796035 0.000000 5 N 5.414235 3.858016 5.491369 2.827885 0.000000 6 N 5.918010 5.159206 6.045153 3.047644 1.349147 7 N 7.604132 5.268398 5.338115 4.416652 2.190415 8 N 2.553793 5.229310 7.394455 2.726991 4.351595 9 N 9.344848 12.619547 13.023510 8.918716 10.074145 10 C 7.198487 5.800251 5.912994 3.990546 2.080815 11 C 6.558985 3.965869 5.037102 3.753441 1.344738 12 C 4.052460 3.005774 5.794386 2.422954 1.442429 13 C 4.016674 2.878498 4.879948 1.405044 2.474880 14 C 2.853987 2.985706 5.900309 2.441658 3.831611 15 C 3.744810 3.802980 5.648878 2.946835 5.025150 16 C 1.735287 4.200179 7.172780 2.922451 4.250535 17 C 1.714940 6.302311 9.520369 4.940260 5.874745 18 C 2.541740 6.310404 8.754517 4.026002 5.293377 19 C 8.184113 11.505264 12.134479 7.885884 9.077396 20 C 3.979965 7.583806 9.424294 4.683525 5.988103 21 C 4.700463 8.667754 10.762971 5.996100 6.959895 22 C 6.075074 9.888242 11.539801 6.874515 7.862354 23 C 6.759603 10.151821 11.112235 6.676460 7.915874 24 C 6.290311 9.249874 9.821257 5.529387 7.076766 25 C 4.973012 7.936111 8.907051 4.400213 6.065582 26 C 5.254814 2.375976 3.627872 2.357673 2.958184 27 C 6.423556 3.626433 2.351183 2.647272 3.572670 28 C 7.602497 4.082148 1.346378 4.033710 4.571774 29 C 7.848461 3.620339 2.355936 4.946551 5.045831 30 C 6.926592 2.346916 3.614131 4.796956 4.628482 31 C 5.593943 1.355652 4.073115 3.684536 3.622256 32 H 7.993296 6.874454 6.524150 4.708075 3.122816 33 H 6.729174 3.345726 4.853807 4.246173 2.133525 34 H 4.077084 4.769215 5.746979 0.978850 3.236703 35 H 2.858964 2.265115 6.244414 3.361210 4.105458 36 H 2.451050 7.214457 10.600103 6.001614 6.793126 37 H 4.426898 8.677697 11.295093 6.499807 7.202963 38 H 6.776660 10.749607 12.580361 7.893296 8.701916 39 H 7.115661 9.692843 9.658103 5.724990 7.417039 40 H 4.911202 7.321504 7.914964 3.567298 5.593119 41 H 6.561667 4.514848 2.592999 2.248545 3.694380 42 H 8.887282 4.508544 2.599758 5.991413 6.008511 43 H 7.368516 2.559789 4.514131 5.766997 5.365266 44 H 4.108700 2.313055 6.128134 3.364916 2.072395 45 H 3.472748 3.844696 6.735619 2.717704 2.046492 46 H 4.221845 4.646606 5.538222 2.604086 5.144198 47 H 3.518550 4.379306 6.626877 3.933269 5.938441 48 H 4.646069 3.475186 4.927560 3.337888 5.216112 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428684 6.389684 0.000000 9 N 9.081746 11.159626 7.616890 0.000000 10 C 1.321598 1.358164 5.709052 9.847551 0.000000 11 C 2.203397 1.322046 5.621578 11.239031 2.086615 12 C 2.430501 3.595007 3.343635 9.958969 3.466766 13 C 3.268433 4.342378 2.936232 9.932566 4.233657 14 C 4.599307 5.839095 2.466973 10.019208 5.691046 15 C 5.704436 6.833322 3.156326 10.327280 6.707233 16 C 4.710483 6.397722 1.304290 8.879951 5.968042 17 C 5.996148 8.001302 2.305012 7.760184 7.316614 18 C 5.206881 7.320629 1.376171 6.856120 6.511093 19 C 8.152269 10.289636 6.471215 1.163350 9.004968 20 C 5.574367 7.804126 2.454857 5.389467 6.796849 21 C 6.461359 8.718341 3.724409 4.831537 7.647341 22 C 7.174228 9.428689 4.867729 3.509044 8.249718 23 C 7.105869 9.309520 5.075062 2.592283 8.080160 24 C 6.307386 8.456568 4.238823 3.509302 7.276001 25 C 5.491256 7.665154 2.858263 4.832204 6.594110 26 C 3.957181 4.230311 4.394356 11.253171 4.541227 27 C 4.285919 4.257654 5.157056 11.402372 4.592346 28 C 5.350028 4.781148 6.511977 12.711330 5.402315 29 C 6.050672 5.253967 7.185976 13.809652 6.094383 30 C 5.822844 5.227412 6.663072 13.695301 6.055151 31 C 4.845991 4.735311 5.331352 12.482858 5.328961 32 H 2.100625 2.150666 6.334739 9.547829 1.081667 33 H 3.230928 2.150416 6.103824 12.181895 3.146738 34 H 3.243113 4.991777 1.871848 8.084176 4.357735 35 H 5.084459 6.085142 3.317764 10.924886 6.118962 36 H 6.860076 8.892977 3.349006 7.722099 8.169895 37 H 6.823480 9.041526 4.066001 5.637485 8.039279 38 H 7.994572 10.234999 5.828119 3.490093 9.041233 39 H 6.579993 8.606338 4.881070 3.490951 7.420893 40 H 5.109777 7.162045 2.511455 5.648263 6.180117 41 H 4.072187 4.329051 4.902321 10.586738 4.387537 42 H 6.987816 5.959495 8.262293 14.807525 6.901808 43 H 6.627959 5.917291 7.425744 14.614050 6.839227 44 H 3.262678 3.967535 4.052630 10.891571 4.125049 45 H 2.527356 4.201094 2.745521 9.134498 3.762620 46 H 5.591149 6.853133 2.959124 9.580185 6.575817 47 H 6.617722 7.836891 3.472847 10.541526 7.685004 48 H 6.028958 6.810028 4.157514 11.270935 6.880143 11 12 13 14 15 11 C 0.000000 12 C 2.515770 0.000000 13 C 3.324621 1.554222 0.000000 14 C 4.741730 2.544915 1.562861 0.000000 15 C 5.811140 3.913761 2.553551 1.532996 0.000000 16 C 5.413852 2.953153 2.505731 1.501884 2.481028 17 C 7.162724 4.732633 4.781301 3.914689 4.691840 18 C 6.619506 4.331704 4.226563 3.661955 4.345263 19 C 10.280823 8.883316 8.850638 8.888963 9.227984 20 C 7.321062 5.299350 5.225550 4.916097 5.463663 21 C 8.295323 6.323308 6.462097 6.129646 6.763729 22 C 9.166609 7.399329 7.522789 7.323875 7.871943 23 C 9.169383 7.597786 7.555067 7.514598 7.902857 24 C 8.297990 6.772616 6.532886 6.569563 6.831066 25 C 7.331704 5.582487 5.284253 5.209775 5.523468 26 C 3.187088 2.502825 1.520208 2.534756 3.001391 27 C 3.557524 3.558763 2.529382 3.631771 3.688129 28 C 4.185425 4.691577 3.804258 4.784194 4.697680 29 C 4.494120 5.048806 4.347020 5.135730 5.138166 30 C 4.200497 4.366724 3.844402 4.425719 4.666245 31 C 3.551860 3.092124 2.557076 3.118734 3.625090 32 H 3.131246 4.454038 5.157537 6.595832 7.552593 33 H 1.080664 2.847596 3.526535 4.801368 5.821346 34 H 4.364763 2.663513 1.921355 2.472136 3.048940 35 H 4.863020 2.745064 2.170144 1.093044 2.158205 36 H 8.081078 5.685929 5.840123 4.953268 5.697657 37 H 8.534790 6.468546 6.753649 6.299214 7.052479 38 H 9.998022 8.253986 8.482702 8.257836 8.857735 39 H 8.554717 7.242260 6.880390 7.045077 7.164530 40 H 6.798242 5.117243 4.578751 4.582196 4.735968 41 H 3.863785 3.802594 2.722958 3.875165 3.838180 42 H 5.318123 6.093952 5.431341 6.189489 6.109501 43 H 4.863864 5.049452 4.694523 5.099558 5.379639 44 H 2.727859 1.090508 2.193505 2.811134 4.225805 45 H 3.309892 1.091115 2.181703 2.753218 4.188193 46 H 5.988429 4.210902 2.772399 2.166508 1.092399 47 H 6.772871 4.711506 3.507575 2.172276 1.092945 48 H 5.768977 4.233586 2.815853 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726415 6.610153 5.692775 0.000000 20 C 3.590448 2.535614 1.466761 4.226117 0.000000 21 C 4.716927 3.032162 2.500745 3.716797 1.403202 22 C 5.971899 4.410160 3.771767 2.451249 2.424116 23 C 6.314501 5.205638 4.263852 1.428933 2.797185 24 C 5.532192 4.942877 3.760028 2.451194 2.424733 25 C 4.148585 3.760435 2.481918 3.717147 1.402993 26 C 3.850544 6.217395 5.715597 10.202031 6.705087 27 C 4.868775 7.214292 6.515893 10.419006 7.308428 28 C 6.129092 8.515550 7.875194 11.751056 8.693011 29 C 6.577133 8.977060 8.523960 12.809240 9.494924 30 C 5.864792 8.201905 7.933822 12.641619 9.044844 31 C 4.514013 6.830175 6.574583 11.406406 7.713088 32 H 6.758725 7.926892 7.031325 8.800990 7.105747 33 H 5.676861 7.564039 7.156355 11.193158 8.008736 34 H 2.412581 4.131547 3.108342 7.020822 3.706415 35 H 2.121051 4.272452 4.332268 9.781109 5.694181 36 H 3.491443 1.081058 2.215521 6.611643 2.942262 37 H 4.824475 2.746885 2.727972 4.584403 2.163214 38 H 6.862374 5.077628 4.648240 2.673125 3.409001 39 H 6.175217 5.882381 4.631248 2.673439 3.409764 40 H 3.766965 4.026877 2.681386 4.593311 2.152999 41 H 4.889194 7.110242 6.236237 9.646783 6.839685 42 H 7.644925 10.048578 9.603924 13.824360 10.567538 43 H 6.510091 8.765730 8.639057 13.542076 9.826073 44 H 3.359273 5.080052 4.953179 9.799767 6.063413 45 H 2.559118 3.872546 3.486211 8.044695 4.415629 46 H 2.756283 4.797755 4.168789 8.517899 5.050188 47 H 2.702932 4.532669 4.420977 9.432966 5.596820 48 H 3.435156 5.726841 5.396878 10.189243 6.502771 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411227 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967969 8.999635 8.949172 7.849392 6.649535 27 C 8.626940 9.520538 9.268552 8.057359 6.989111 28 C 10.013238 10.904840 10.627424 9.395442 8.354292 29 C 10.780179 11.772918 11.622208 10.444006 9.319464 30 C 10.267454 11.363556 11.376840 10.291313 9.073646 31 C 8.911892 10.034645 10.110747 9.076584 7.823976 32 H 7.865403 8.297445 8.021016 7.270880 6.783129 33 H 9.012750 9.970613 10.030405 9.139882 8.091194 34 H 5.029797 5.920521 5.767946 4.661182 3.470795 35 H 6.797956 8.064100 8.383657 7.524503 6.151330 36 H 2.940046 4.261538 5.278858 5.290426 4.290533 37 H 1.085433 2.135516 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144950 1.084695 41 H 8.174246 8.951513 8.567814 7.305560 6.341038 42 H 11.858745 12.839023 12.658808 11.460794 10.359807 43 H 11.003311 12.152293 12.248382 11.207905 9.956668 44 H 7.008975 8.164314 8.484996 7.726788 6.498046 45 H 5.334370 6.431905 6.740067 6.042513 4.861870 46 H 6.414692 7.393624 7.255635 6.089186 4.861863 47 H 6.811107 7.960427 8.092333 7.110059 5.798240 48 H 7.818067 8.910431 8.888888 7.764416 6.488258 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507276 5.412192 6.187502 6.972804 7.047338 33 H 3.029412 3.508802 3.876251 3.858909 3.416968 34 H 3.192587 3.612350 4.998958 5.878807 5.632094 35 H 2.761867 4.048083 5.009125 5.062324 4.101983 36 H 7.271813 8.289961 9.586953 10.019028 9.199574 37 H 8.272351 9.073369 10.446754 11.099618 10.461934 38 H 9.975250 10.539578 11.924869 12.764228 12.310571 39 H 8.075262 8.096830 9.378983 10.520028 10.510163 40 H 5.840305 6.067391 7.410415 8.422138 8.265144 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383488 2.165420 1.084906 44 H 2.739430 3.977595 4.907964 4.960371 4.030945 45 H 3.453173 4.465096 5.683943 6.108618 5.413810 46 H 3.330035 3.685495 4.786084 5.491238 5.257727 47 H 4.009207 4.748959 5.679613 6.002466 5.433546 48 H 2.665092 3.207628 3.966945 4.283534 3.885936 31 32 33 34 35 31 C 0.000000 32 H 6.363709 0.000000 33 H 2.966032 4.162851 0.000000 34 H 4.428285 4.985634 4.936318 0.000000 35 H 2.822195 7.099961 4.713779 3.478327 0.000000 36 H 7.829353 8.731991 8.488217 5.171439 5.219359 37 H 9.082481 8.325759 9.186833 5.558674 6.815438 38 H 10.966868 9.046335 10.806810 6.942778 8.936763 39 H 9.374296 7.324014 9.421186 4.961543 8.060672 40 H 7.073783 6.435844 7.515853 2.703062 5.604246 41 H 3.371248 5.057586 4.094081 3.176229 4.531429 42 H 3.392062 7.729897 4.620958 6.934222 6.071510 43 H 2.137773 7.851781 3.940322 6.552803 4.572822 44 H 2.797358 5.163323 2.684245 3.641853 2.564911 45 H 4.096418 4.613598 3.793023 2.552825 3.055642 46 H 4.260106 7.310224 6.158670 2.615569 3.063796 47 H 4.433334 8.529889 6.745868 3.862377 2.517328 48 H 3.079621 7.764989 5.621536 3.717254 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324856 0.000000 38 H 4.726966 2.462526 0.000000 39 H 6.304203 4.963924 4.307898 0.000000 40 H 4.757353 4.302272 4.962781 2.477742 0.000000 41 H 8.185447 8.731983 9.991567 7.243217 5.377455 42 H 11.087161 12.184141 13.834815 11.494583 9.442856 43 H 9.714936 11.114589 13.068604 11.478528 9.188246 44 H 5.965961 7.011562 8.965269 8.253421 6.074704 45 H 4.771303 5.428300 7.243953 6.627402 4.575239 46 H 5.813992 6.860849 8.424720 6.308638 3.967727 47 H 5.432695 7.011849 8.900475 7.515342 5.116990 48 H 6.732080 8.111634 9.907422 8.018030 5.634594 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465625 5.956985 4.509842 0.000000 45 H 4.539655 7.164245 6.067674 1.773165 0.000000 46 H 3.523844 6.455151 6.092757 4.758791 4.400553 47 H 4.916981 6.925712 6.014405 4.911374 4.844928 48 H 3.563089 5.188418 4.586177 4.420198 4.745672 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327058 0.0737501 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8660413852 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8116349105 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= 0.000018 0.000005 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 557. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2433 584. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 557. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3125 1512. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000250 -0.000002998 -0.000001858 2 9 -0.000000476 -0.000001595 -0.000000905 3 9 0.000002142 0.000002612 0.000001280 4 8 0.000000683 0.000000710 0.000000457 5 7 -0.000002063 0.000000632 0.000000868 6 7 -0.000002305 0.000001534 0.000001306 7 7 -0.000002697 0.000002181 0.000001844 8 7 0.000000393 -0.000000834 -0.000000723 9 7 0.000000174 0.000001941 0.000001277 10 6 -0.000002748 0.000002281 0.000001955 11 6 -0.000002412 0.000001072 0.000001196 12 6 -0.000001375 -0.000000328 -0.000000005 13 6 -0.000000001 -0.000000170 -0.000000141 14 6 0.000000814 -0.000001217 -0.000000986 15 6 0.000002262 -0.000001183 -0.000001166 16 6 0.000000458 -0.000001701 -0.000001059 17 6 -0.000000354 -0.000002560 -0.000001554 18 6 0.000000022 -0.000001398 -0.000000872 19 6 -0.000000139 0.000001555 0.000000667 20 6 0.000000021 -0.000000658 -0.000000510 21 6 -0.000000679 -0.000001112 -0.000000456 22 6 -0.000000595 -0.000000424 -0.000000169 23 6 0.000000224 0.000000620 0.000000485 24 6 0.000000787 0.000001095 0.000000725 25 6 0.000000820 0.000000428 0.000000132 26 6 0.000000501 0.000000162 -0.000000010 27 6 0.000001152 0.000001249 0.000000623 28 6 0.000001438 0.000001602 0.000000732 29 6 0.000001141 0.000000853 0.000000331 30 6 0.000000420 -0.000000218 -0.000000181 31 6 0.000000158 -0.000000542 -0.000000387 32 1 -0.000003005 0.000003059 0.000002482 33 1 -0.000002301 0.000000721 0.000000825 34 1 0.000000557 0.000000476 0.000000164 35 1 0.000000365 -0.000001972 -0.000001324 36 1 -0.000000735 -0.000003130 -0.000001881 37 1 -0.000001311 -0.000001909 -0.000000961 38 1 -0.000001259 -0.000000688 -0.000000240 39 1 0.000001358 0.000001968 0.000000969 40 1 0.000001342 0.000000713 0.000000214 41 1 0.000001455 0.000001847 0.000000904 42 1 0.000001365 0.000001143 0.000000476 43 1 0.000000159 -0.000000815 -0.000000548 44 1 -0.000001847 -0.000001019 -0.000000302 45 1 -0.000001701 -0.000000658 -0.000000129 46 1 0.000002714 -0.000000429 -0.000000757 47 1 0.000002732 -0.000001927 -0.000001714 48 1 0.000002595 -0.000000966 -0.000001074 ------------------------------------------------------------------- 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 0.000000284 RMS 0.000000041 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= 4.77D-11 DEPred=-1.08D-11 R=-4.43D+00 Trust test=-4.43D+00 RLast= 7.12D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 Eigenvalues --- 0.00218 0.00271 0.00316 0.00429 0.00788 Eigenvalues --- 0.00884 0.00970 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 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 0.02235 Eigenvalues --- 0.02239 0.02243 0.02291 0.02332 0.02441 Eigenvalues --- 0.02494 0.02625 0.03027 0.03418 0.04684 Eigenvalues --- 0.04812 0.04888 0.05276 0.05545 0.05579 Eigenvalues --- 0.05640 0.06093 0.06243 0.06753 0.07361 Eigenvalues --- 0.07403 0.08473 0.08565 0.09374 0.12804 Eigenvalues --- 0.15407 0.15739 0.15857 0.15940 0.15991 Eigenvalues --- 0.15999 0.16002 0.16006 0.16009 0.16025 Eigenvalues --- 0.16055 0.16106 0.16222 0.17225 0.18644 Eigenvalues --- 0.19471 0.20693 0.21514 0.22022 0.22167 Eigenvalues --- 0.22625 0.22995 0.23452 0.23800 0.24024 Eigenvalues --- 0.24443 0.24749 0.24965 0.24996 0.25109 Eigenvalues --- 0.25285 0.25491 0.25844 0.26089 0.27928 Eigenvalues --- 0.28147 0.29316 0.29890 0.30345 0.30798 Eigenvalues --- 0.32029 0.33835 0.34401 0.34467 0.34610 Eigenvalues --- 0.34626 0.34848 0.34936 0.35004 0.35309 Eigenvalues --- 0.35369 0.35393 0.35426 0.35438 0.35467 Eigenvalues --- 0.35660 0.35923 0.36127 0.36870 0.37166 Eigenvalues --- 0.40890 0.41483 0.42298 0.42596 0.42936 Eigenvalues --- 0.43151 0.44113 0.45380 0.46508 0.46673 Eigenvalues --- 0.46855 0.47123 0.47273 0.47486 0.47855 Eigenvalues --- 0.48458 0.48926 0.49434 0.51997 0.52554 Eigenvalues --- 0.53959 0.54331 0.55192 0.56301 0.59606 Eigenvalues --- 0.64238 0.67700 1.25904 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-3.59316024D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.17891459D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003381 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 0.00000 0.00000 -0.00000 -0.00000 3.27922 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56181 -0.00000 0.00000 0.00000 0.00000 2.56181 R4 2.54429 0.00000 0.00000 -0.00000 -0.00000 2.54428 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.84976 -0.00000 0.00000 -0.00000 -0.00000 1.84976 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54119 0.00000 0.00000 0.00000 0.00000 2.54119 R9 2.72580 -0.00000 0.00000 -0.00000 -0.00000 2.72580 R10 2.49746 -0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49830 0.00000 0.00000 0.00000 0.00000 2.49830 R13 2.46475 -0.00000 0.00000 0.00000 0.00000 2.46475 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 -0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06076 0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70029 -0.00000 0.00000 -0.00000 -0.00000 2.70029 R33 2.65167 0.00000 0.00000 0.00000 0.00000 2.65167 R34 2.65127 0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65140 -0.00000 0.00000 0.00000 0.00000 2.65140 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64971 -0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 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 1.56443 -0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85047 -0.00000 0.00000 -0.00000 -0.00000 1.85047 A3 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11243 -0.00000 0.00000 -0.00000 -0.00000 2.11243 A5 2.25108 0.00000 0.00000 0.00000 0.00000 2.25108 A6 1.78642 0.00000 0.00000 0.00000 0.00000 1.78642 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96125 0.00000 0.00000 0.00000 0.00000 1.96125 A9 2.01067 0.00000 0.00000 0.00000 0.00000 2.01067 A10 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A11 2.15103 -0.00000 0.00000 0.00000 0.00000 2.15103 A12 1.92756 0.00000 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 1.94258 -0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90267 0.00000 0.00000 0.00000 0.00000 1.90268 A17 1.86640 -0.00000 0.00000 -0.00000 -0.00000 1.86640 A18 1.93475 -0.00000 0.00000 0.00000 0.00000 1.93475 A19 1.91788 0.00000 0.00000 -0.00000 -0.00000 1.91787 A20 1.89779 -0.00000 0.00000 -0.00000 -0.00000 1.89779 A21 1.91674 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000193 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.865167D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995444 7.984296 6.706312 2 9 0 -2.014302 10.796751 2.824215 3 9 0 2.463710 9.476333 0.054256 4 8 0 1.049213 8.394202 4.507363 5 7 0 1.083047 11.160029 5.095516 6 7 0 2.108687 10.875573 5.924577 7 7 0 2.700897 12.490014 4.453940 8 7 0 -0.529429 7.361507 6.476604 9 7 0 3.814991 4.264247 11.912597 10 6 0 3.051110 11.699971 5.501696 11 6 0 1.454104 12.114971 4.224468 12 6 0 -0.144465 10.404115 5.144604 13 6 0 -0.084092 9.167667 4.204839 14 6 0 -1.387655 8.322027 4.372605 15 6 0 -1.376634 7.099762 3.447387 16 6 0 -1.519682 7.874245 5.800090 17 6 0 -2.201417 7.296714 8.061956 18 6 0 -0.888168 7.035723 7.764633 19 6 0 3.016091 4.736468 11.211062 20 6 0 0.111764 6.450628 8.664182 21 6 0 -0.089876 6.417266 10.052420 22 6 0 0.857251 5.852815 10.892008 23 6 0 2.034532 5.316030 10.349380 24 6 0 2.251876 5.351083 8.964604 25 6 0 1.295170 5.914842 8.134207 26 6 0 0.062852 9.644523 2.768855 27 6 0 1.203635 9.323501 2.033376 28 6 0 1.350551 9.800479 0.738755 29 6 0 0.394160 10.599676 0.128417 30 6 0 -0.749356 10.926289 0.851616 31 6 0 -0.894021 10.448227 2.145029 32 1 0 4.024364 11.736114 5.972306 33 1 0 0.792841 12.501711 3.462236 34 1 0 0.850014 7.941973 5.352323 35 1 0 -2.242500 8.956753 4.125406 36 1 0 -2.739552 7.104403 8.979623 37 1 0 -0.985715 6.851794 10.484650 38 1 0 0.697452 5.832346 11.965089 39 1 0 3.163859 4.934726 8.549082 40 1 0 1.454599 5.937122 7.061524 41 1 0 1.972592 8.706118 2.481027 42 1 0 0.543365 10.955644 -0.885240 43 1 0 -1.529832 11.547844 0.425534 44 1 0 -0.974917 11.057103 4.874118 45 1 0 -0.276428 10.078957 6.177750 46 1 0 -0.498377 6.482910 3.651085 47 1 0 -2.273736 6.494767 3.601393 48 1 0 -1.346484 7.412756 2.400484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893181 0.000000 3 F 8.733749 5.428514 0.000000 4 O 4.621974 4.241504 4.796037 0.000000 5 N 5.414244 3.858024 5.491390 2.827874 0.000000 6 N 5.918002 5.159215 6.045211 3.047652 1.349147 7 N 7.604142 5.268419 5.338141 4.416627 2.190415 8 N 2.553793 5.229311 7.394453 2.726991 4.351581 9 N 9.344848 12.619546 13.023519 8.918719 10.074122 10 C 7.198483 5.800268 5.913054 3.990539 2.080815 11 C 6.559002 3.965887 5.037101 3.753411 1.344739 12 C 4.052473 3.005771 5.794394 2.422952 1.442429 13 C 4.016679 2.878497 4.879949 1.405045 2.474879 14 C 2.853986 2.985709 5.900303 2.441658 3.831609 15 C 3.744802 3.802984 5.648864 2.946838 5.025149 16 C 1.735287 4.200181 7.172776 2.922451 4.250530 17 C 1.714940 6.302317 9.520368 4.940263 5.874749 18 C 2.541740 6.310407 8.754517 4.026005 5.293371 19 C 8.184114 11.505264 12.134487 7.885887 9.077374 20 C 3.979966 7.583808 9.424296 4.683527 5.988091 21 C 4.700462 8.667770 10.762991 5.996120 6.959918 22 C 6.075073 9.888255 11.539820 6.874531 7.862368 23 C 6.759604 10.151821 11.112241 6.676463 7.915854 24 C 6.290314 9.249862 9.821245 5.529373 7.076713 25 C 4.973016 7.936098 8.907037 4.400194 6.065528 26 C 5.254816 2.375976 3.627872 2.357674 2.958193 27 C 6.423555 3.626432 2.351183 2.647274 3.572685 28 C 7.602495 4.082149 1.346377 4.033712 4.571794 29 C 7.848460 3.620339 2.355936 4.946552 5.045852 30 C 6.926594 2.346917 3.614131 4.796958 4.628500 31 C 5.593947 1.355652 4.073115 3.684536 3.622269 32 H 7.993285 6.874472 6.524229 4.708074 3.122816 33 H 6.729203 3.345746 4.853766 4.246134 2.133525 34 H 4.077085 4.769212 5.746981 0.978850 3.236687 35 H 2.858964 2.265119 6.244408 3.361209 4.105460 36 H 2.451048 7.214462 10.600102 6.001619 6.793133 37 H 4.426896 8.677726 11.295125 6.499839 7.203016 38 H 6.776658 10.749627 12.580391 7.893320 8.701949 39 H 7.115665 9.692821 9.658078 5.724962 7.416960 40 H 4.911209 7.321479 7.914930 3.567256 5.593032 41 H 6.561665 4.514848 2.592999 2.248547 3.694391 42 H 8.887280 4.508544 2.599758 5.991414 6.008533 43 H 7.368519 2.559790 4.514131 5.766998 5.365283 44 H 4.108723 2.313051 6.128137 3.364916 2.072396 45 H 3.472755 3.844688 6.735628 2.717704 2.046490 46 H 4.221838 4.646608 5.538205 2.604090 5.144194 47 H 3.518534 4.379312 6.626862 3.933271 5.938440 48 H 4.646061 3.475190 4.927546 3.337894 5.216117 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428663 6.389661 0.000000 9 N 9.081712 11.159571 7.616891 0.000000 10 C 1.321598 1.358164 5.709026 9.847495 0.000000 11 C 2.203397 1.322046 5.621561 11.238994 2.086615 12 C 2.430499 3.595007 3.343634 9.958966 3.466765 13 C 3.268443 4.342373 2.936232 9.932569 4.233662 14 C 4.599307 5.839092 2.466975 10.019211 5.691045 15 C 5.704444 6.833317 3.156331 10.327289 6.707237 16 C 4.710471 6.397713 1.304290 8.879953 5.968029 17 C 5.996134 8.001302 2.305012 7.760184 7.316601 18 C 5.206860 7.320613 1.376171 6.856121 6.511068 19 C 8.152234 10.289584 6.471216 1.163351 9.004914 20 C 5.574341 7.804097 2.454857 5.389467 6.796814 21 C 6.461367 8.718352 3.724414 4.831536 7.647343 22 C 7.174229 9.428688 4.867733 3.509043 8.249710 23 C 7.105836 9.309474 5.075064 2.592282 8.080110 24 C 6.307317 8.456479 4.238822 3.509303 7.275912 25 C 5.491186 7.665071 2.858260 4.832204 6.594024 26 C 3.957209 4.230321 4.394356 11.253175 4.541253 27 C 4.285964 4.257666 5.157054 11.402379 4.592386 28 C 5.350079 4.781175 6.511976 12.711337 5.402368 29 C 6.050718 5.254004 7.185975 13.809657 6.094436 30 C 5.822878 5.227448 6.663072 13.695304 6.055193 31 C 4.846016 4.735335 5.331352 12.482861 5.328990 32 H 2.100625 2.150666 6.334709 9.547758 1.081667 33 H 3.230928 2.150416 6.103811 12.181864 3.146738 34 H 3.243106 4.991747 1.871847 8.084180 4.357716 35 H 5.084458 6.085149 3.317763 10.924887 6.118964 36 H 6.860062 8.892980 3.349007 7.722102 8.169883 37 H 6.823517 9.041576 4.066010 5.637483 8.039317 38 H 7.994592 10.235022 5.828124 3.490092 9.041248 39 H 6.579899 8.606212 4.881066 3.490953 7.420769 40 H 5.109675 7.161923 2.511448 5.648263 6.179995 41 H 4.072234 4.329051 4.902319 10.586745 4.387573 42 H 6.987865 5.959537 8.262292 14.807531 6.901867 43 H 6.627989 5.917331 7.425744 14.614053 6.839268 44 H 3.262673 3.967542 4.052635 10.891570 4.125049 45 H 2.527345 4.201093 2.745516 9.134497 3.762612 46 H 5.591157 6.853118 2.959131 9.580198 6.575815 47 H 6.617724 7.836886 3.472849 10.541534 7.685004 48 H 6.028975 6.810031 4.157519 11.270946 6.880157 11 12 13 14 15 11 C 0.000000 12 C 2.515771 0.000000 13 C 3.324610 1.554222 0.000000 14 C 4.741727 2.544916 1.562860 0.000000 15 C 5.811132 3.913762 2.553552 1.532997 0.000000 16 C 5.413849 2.953156 2.505732 1.501884 2.481028 17 C 7.162734 4.732646 4.781306 3.914689 4.691834 18 C 6.619500 4.331710 4.226566 3.661956 4.345263 19 C 10.280789 8.883314 8.850640 8.888966 9.227993 20 C 7.321046 5.299353 5.225553 4.916098 5.463666 21 C 8.295345 6.323338 6.462116 6.129653 6.763728 22 C 9.166620 7.399353 7.522806 7.323881 7.871944 23 C 9.169354 7.597785 7.555069 7.514601 7.902865 24 C 8.297922 6.772591 6.532873 6.569563 6.831080 25 C 7.331638 5.582459 5.284238 5.209773 5.523482 26 C 3.187085 2.502827 1.520208 2.534755 3.001388 27 C 3.557516 3.558769 2.529382 3.631767 3.688120 28 C 4.185426 4.691584 3.804259 4.784189 4.697669 29 C 4.494133 5.048811 4.347020 5.135726 5.138157 30 C 4.200516 4.366727 3.844402 4.425717 4.666241 31 C 3.551872 3.092124 2.557076 3.118734 3.625089 32 H 3.131246 4.454037 5.157545 6.595831 7.552599 33 H 1.080664 2.847598 3.526516 4.801364 5.821331 34 H 4.364733 2.663508 1.921353 2.472135 3.048944 35 H 4.863028 2.745063 2.170143 1.093044 2.158205 36 H 8.081092 5.685943 5.840128 4.953267 5.697649 37 H 8.534848 6.468599 6.753682 6.299225 7.052473 38 H 9.998055 8.254023 8.482727 8.257844 8.857732 39 H 8.554617 7.242216 6.880365 7.045073 7.164548 40 H 6.798140 5.117188 4.578716 4.582190 4.735990 41 H 3.863767 3.802601 2.722959 3.875159 3.838170 42 H 5.318139 6.093957 5.431341 6.189484 6.109491 43 H 4.863889 5.049453 4.694523 5.099557 5.379637 44 H 2.727870 1.090508 2.193507 2.811141 4.225812 45 H 3.309896 1.091115 2.181701 2.753212 4.188190 46 H 5.988411 4.210903 2.772399 2.166508 1.092399 47 H 6.772866 4.711507 3.507575 2.172276 1.092945 48 H 5.768972 4.233588 2.815856 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726416 6.610153 5.692775 0.000000 20 C 3.590448 2.535615 1.466761 4.226117 0.000000 21 C 4.716931 3.032158 2.500746 3.716796 1.403203 22 C 5.971902 4.410157 3.771768 2.451249 2.424116 23 C 6.314503 5.205640 4.263853 1.428932 2.797186 24 C 5.532191 4.942881 3.760029 2.451194 2.424734 25 C 4.148584 3.760440 2.481919 3.717146 1.402993 26 C 3.850544 6.217398 5.715599 10.202034 6.705090 27 C 4.868772 7.214293 6.515894 10.419011 7.308431 28 C 6.129089 8.515550 7.875196 11.751062 8.693014 29 C 6.577130 8.977060 8.523961 12.809245 9.494926 30 C 5.864791 8.201908 7.933825 12.641622 9.044846 31 C 4.514013 6.830179 6.574586 11.406408 7.713090 32 H 6.758708 7.926869 7.031293 8.800922 7.105702 33 H 5.676863 7.564060 7.156356 11.193130 8.008727 34 H 2.412580 4.131549 3.108344 7.020825 3.706418 35 H 2.121051 4.272452 4.332268 9.781110 5.694182 36 H 3.491442 1.081058 2.215523 6.611646 2.942265 37 H 4.824482 2.746877 2.727973 4.584401 2.163215 38 H 6.862378 5.077623 4.648240 2.673125 3.409001 39 H 6.175215 5.882386 4.631249 2.673440 3.409764 40 H 3.766963 4.026885 2.681388 4.593310 2.152999 41 H 4.889190 7.110243 6.236238 9.646789 6.839688 42 H 7.644922 10.048578 9.603925 13.824365 10.567540 43 H 6.510092 8.765733 8.639059 13.542078 9.826076 44 H 3.359283 5.080073 4.953191 9.799768 6.063421 45 H 2.559114 3.872556 3.486215 8.044695 4.415632 46 H 2.756284 4.797750 4.168791 8.517911 5.050193 47 H 2.702929 4.532656 4.420973 9.432972 5.596819 48 H 3.435155 5.726835 5.396879 10.189253 6.502775 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411227 1.403059 0.000000 24 C 2.793545 2.431378 1.402167 0.000000 25 C 2.418744 2.793043 2.410856 1.386604 0.000000 26 C 7.967988 8.999652 8.949176 7.849380 6.649521 27 C 8.626960 9.520557 9.268557 8.057347 6.989096 28 C 10.013257 10.904859 10.627429 9.395430 8.354278 29 C 10.780198 11.772936 11.622212 10.443995 9.319450 30 C 10.267472 11.363573 11.376843 10.291301 9.073632 31 C 8.911910 10.034661 10.110750 9.076572 7.823963 32 H 7.865395 8.297426 8.020953 7.270776 6.783031 33 H 9.012779 9.970631 10.030382 9.139820 8.091136 34 H 5.029815 5.920536 5.767950 4.661170 3.470778 35 H 6.797961 8.064105 8.383658 7.524501 6.151326 36 H 2.940040 4.261534 5.278863 5.290436 4.290544 37 H 1.085433 2.135515 3.390983 3.878746 3.406596 38 H 2.149492 1.085107 2.159833 3.413320 3.878109 39 H 3.878755 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877697 3.395891 2.144949 1.084694 41 H 8.174266 8.951532 8.567819 7.305548 6.341023 42 H 11.858764 12.839041 12.658812 11.460783 10.359793 43 H 11.003329 12.152308 12.248385 11.207894 9.956655 44 H 7.009008 8.164340 8.484999 7.726768 6.498025 45 H 5.334402 6.431931 6.740068 6.042489 4.861841 46 H 6.414692 7.393626 7.255646 6.089204 4.861882 47 H 6.811094 7.960417 8.092338 7.110078 5.798259 48 H 7.818068 8.910434 8.888897 7.764429 6.488271 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507307 5.412243 6.187570 6.972869 7.047388 33 H 3.029387 3.508762 3.876215 3.858890 3.416967 34 H 3.192586 3.612350 4.998959 5.878807 5.632094 35 H 2.761866 4.048079 5.009121 5.062320 4.101981 36 H 7.271817 8.289962 9.586954 10.019028 9.199576 37 H 8.272383 9.073402 10.446787 11.099650 10.461965 38 H 9.975276 10.539606 11.924898 12.764255 12.310596 39 H 8.075237 8.096804 9.378958 10.520004 10.510140 40 H 5.840273 6.067357 7.410382 8.422108 8.265117 41 H 2.147221 1.082981 2.149436 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383489 2.165420 1.084906 44 H 2.739431 3.977598 4.907967 4.960372 4.030945 45 H 3.453173 4.465102 5.683949 6.108622 5.413809 46 H 3.330031 3.685483 4.786070 5.491227 5.257721 47 H 4.009205 4.748949 5.679602 6.002458 5.433543 48 H 2.665090 3.207620 3.966934 4.283525 3.885931 31 32 33 34 35 31 C 0.000000 32 H 6.363742 0.000000 33 H 2.966030 4.162851 0.000000 34 H 4.428285 4.985617 4.936284 0.000000 35 H 2.822195 7.099962 4.713790 3.478325 0.000000 36 H 7.829357 8.731968 8.488245 5.171442 5.219357 37 H 9.082512 8.325786 9.186899 5.558702 6.815449 38 H 10.966892 9.046339 10.806851 6.942800 8.936770 39 H 9.374273 7.323873 9.421092 4.961520 8.060665 40 H 7.073755 6.435712 7.515758 2.703021 5.604240 41 H 3.371248 5.057635 4.094034 3.176231 4.531424 42 H 3.392061 7.729970 4.620943 6.934222 6.071506 43 H 2.137773 7.851829 3.940334 6.552802 4.572822 44 H 2.797357 5.163321 2.684264 3.641852 2.564919 45 H 4.096416 4.613587 3.793032 2.552822 3.055633 46 H 4.260104 7.310226 6.158642 2.615575 3.063796 47 H 4.433335 8.529889 6.745860 3.862379 2.517328 48 H 3.079621 7.765007 5.621520 3.717260 2.482363 36 37 38 39 40 36 H 0.000000 37 H 2.324835 0.000000 38 H 4.726957 2.462524 0.000000 39 H 6.304215 4.963924 4.307898 0.000000 40 H 4.757368 4.302272 4.962781 2.477740 0.000000 41 H 8.185448 8.732015 9.991595 7.243190 5.377417 42 H 11.087161 12.184173 13.834843 11.494559 9.442827 43 H 9.714939 11.114619 13.068628 11.478506 9.188220 44 H 5.965983 7.011620 8.965309 8.253383 6.074661 45 H 4.771315 5.428357 7.243993 6.627360 4.575184 46 H 5.813987 6.860844 8.424719 6.308662 3.967757 47 H 5.432679 7.011825 8.900459 7.515370 5.117026 48 H 6.732072 8.111632 9.907423 8.018047 5.634612 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956555 2.523286 0.000000 44 H 4.465628 5.956986 4.509841 0.000000 45 H 4.539663 7.164249 6.067671 1.773164 0.000000 46 H 3.523830 6.455139 6.092753 4.758797 4.400551 47 H 4.916970 6.925703 6.014404 4.911382 4.844922 48 H 3.563080 5.188407 4.586174 4.420203 4.745670 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327056 0.0737502 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8658327395 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8114263098 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= -0.000032 -0.000008 0.000013 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 628. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 1327 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 628. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3132 1476. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000192 -0.000003078 -0.000001868 2 9 -0.000000378 -0.000001642 -0.000001012 3 9 0.000002278 0.000002610 0.000001180 4 8 0.000000656 0.000000789 0.000000014 5 7 -0.000002293 0.000001093 0.000000618 6 7 -0.000001833 0.000001343 0.000001313 7 7 -0.000002919 0.000002130 0.000001820 8 7 0.000000226 -0.000000832 -0.000000653 9 7 -0.000000004 0.000002048 0.000001104 10 6 -0.000002676 0.000002203 0.000002154 11 6 -0.000002460 0.000001028 0.000001276 12 6 -0.000001532 -0.000000693 -0.000000098 13 6 0.000000287 0.000000065 -0.000000244 14 6 0.000000717 -0.000001411 -0.000000858 15 6 0.000002342 -0.000000922 -0.000000942 16 6 0.000000396 -0.000001723 -0.000001183 17 6 -0.000000511 -0.000002434 -0.000001710 18 6 0.000000130 -0.000001470 -0.000000753 19 6 0.000000459 0.000001212 0.000001167 20 6 0.000000049 -0.000000692 -0.000000282 21 6 -0.000000764 -0.000000949 -0.000000810 22 6 -0.000000475 -0.000000462 -0.000000174 23 6 -0.000000215 0.000000826 0.000000488 24 6 0.000000746 0.000001116 0.000000424 25 6 0.000000716 0.000000366 0.000000117 26 6 0.000000445 0.000000180 0.000000127 27 6 0.000001361 0.000001248 0.000000477 28 6 0.000001132 0.000001605 0.000001084 29 6 0.000001224 0.000000882 0.000000222 30 6 0.000000600 -0.000000261 -0.000000268 31 6 -0.000000113 -0.000000475 -0.000000193 32 1 -0.000002978 0.000003101 0.000002452 33 1 -0.000002282 0.000000712 0.000000891 34 1 0.000000637 0.000000245 0.000000470 35 1 0.000000298 -0.000001949 -0.000001352 36 1 -0.000000584 -0.000003176 -0.000001836 37 1 -0.000001293 -0.000001845 -0.000000970 38 1 -0.000001214 -0.000000667 -0.000000188 39 1 0.000001383 0.000001893 0.000001007 40 1 0.000001299 0.000000716 0.000000185 41 1 0.000001435 0.000001846 0.000000914 42 1 0.000001338 0.000001140 0.000000526 43 1 0.000000119 -0.000000818 -0.000000546 44 1 -0.000001859 -0.000000972 -0.000000470 45 1 -0.000001707 -0.000000513 0.000000006 46 1 0.000002707 -0.000000444 -0.000000772 47 1 0.000002697 -0.000001998 -0.000001751 48 1 0.000002606 -0.000000967 -0.000001104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003176 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 0.000000397 RMS 0.000000081 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= -5.18D-11 DEPred=-1.87D-11 R= 2.78D+00 Trust test= 2.78D+00 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 Eigenvalues --- 0.00232 0.00304 0.00327 0.00475 0.00684 Eigenvalues --- 0.00893 0.00970 0.01515 0.01634 0.01661 Eigenvalues --- 0.01813 0.01906 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02155 0.02171 0.02182 0.02193 Eigenvalues --- 0.02197 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02290 0.02332 0.02434 Eigenvalues --- 0.02494 0.02661 0.03029 0.03422 0.04687 Eigenvalues --- 0.04810 0.04892 0.05275 0.05534 0.05568 Eigenvalues --- 0.05641 0.06093 0.06265 0.06737 0.07265 Eigenvalues --- 0.07397 0.08469 0.08572 0.09366 0.12773 Eigenvalues --- 0.15140 0.15708 0.15849 0.15923 0.15990 Eigenvalues --- 0.15999 0.16002 0.16007 0.16009 0.16023 Eigenvalues --- 0.16051 0.16112 0.16197 0.17059 0.18620 Eigenvalues --- 0.19355 0.20807 0.21363 0.22013 0.22182 Eigenvalues --- 0.22652 0.22990 0.23435 0.23803 0.24003 Eigenvalues --- 0.24451 0.24755 0.24964 0.24985 0.25109 Eigenvalues --- 0.25280 0.25451 0.25841 0.26064 0.27919 Eigenvalues --- 0.28144 0.29341 0.29902 0.30356 0.30834 Eigenvalues --- 0.31994 0.33843 0.34388 0.34468 0.34596 Eigenvalues --- 0.34618 0.34865 0.34932 0.34989 0.35308 Eigenvalues --- 0.35369 0.35393 0.35422 0.35434 0.35463 Eigenvalues --- 0.35661 0.35925 0.36118 0.36826 0.37169 Eigenvalues --- 0.41043 0.41471 0.42308 0.42572 0.42965 Eigenvalues --- 0.43059 0.44078 0.45381 0.46418 0.46616 Eigenvalues --- 0.46843 0.47013 0.47267 0.47419 0.47851 Eigenvalues --- 0.48502 0.48891 0.49438 0.51980 0.52540 Eigenvalues --- 0.53914 0.54289 0.55263 0.56272 0.59559 Eigenvalues --- 0.64014 0.67598 1.25920 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-9.49052979D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32210414D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003487 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 0.00000 0.00000 0.00000 0.00000 3.27922 R2 3.24077 -0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R4 2.54428 0.00000 0.00000 0.00000 0.00000 2.54429 R5 2.65515 0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.84976 0.00000 0.00000 0.00000 0.00000 1.84976 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54119 -0.00000 0.00000 -0.00000 -0.00000 2.54119 R9 2.72580 0.00000 0.00000 0.00000 0.00000 2.72580 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49830 -0.00000 0.00000 -0.00000 -0.00000 2.49830 R13 2.46475 -0.00000 0.00000 -0.00000 -0.00000 2.46475 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R26 2.06433 0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70029 0.00000 0.00000 0.00000 0.00000 2.70029 R33 2.65167 -0.00000 0.00000 -0.00000 -0.00000 2.65167 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65140 -0.00000 0.00000 -0.00000 -0.00000 2.65140 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64971 0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 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 1.56443 -0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85047 0.00000 0.00000 0.00000 0.00000 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0.00100 0.00000 0.00000 -0.00000 -0.00000 0.00100 D104 3.13693 -0.00000 0.00000 -0.00000 -0.00000 3.13693 D105 -0.02773 -0.00000 0.00000 -0.00000 -0.00000 -0.02773 D106 3.10241 -0.00000 0.00000 -0.00000 -0.00000 3.10241 D107 -3.13142 -0.00000 0.00000 0.00000 0.00000 -3.13141 D108 -0.00128 -0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.13922 -0.00000 0.00000 -0.00000 -0.00000 3.13922 D110 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D111 0.00334 -0.00000 0.00000 -0.00000 -0.00000 0.00334 D112 -3.13584 0.00000 0.00000 -0.00000 -0.00000 -3.13584 D113 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D114 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D115 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 D116 3.14016 0.00000 0.00000 0.00000 0.00000 3.14016 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D120 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13079 -0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000201 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-3.120267D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995441 7.984298 6.706313 2 9 0 -2.014304 10.796734 2.824210 3 9 0 2.463739 9.476362 0.054279 4 8 0 1.049215 8.394195 4.507367 5 7 0 1.083034 11.160036 5.095511 6 7 0 2.108695 10.875573 5.924546 7 7 0 2.700856 12.490051 4.453929 8 7 0 -0.529431 7.361496 6.476603 9 7 0 3.814986 4.264229 11.912592 10 6 0 3.051099 11.699991 5.501663 11 6 0 1.454063 12.114999 4.224476 12 6 0 -0.144470 10.404107 5.144607 13 6 0 -0.084090 9.167660 4.204842 14 6 0 -1.387653 8.322017 4.372603 15 6 0 -1.376624 7.099753 3.447386 16 6 0 -1.519682 7.874236 5.800089 17 6 0 -2.201415 7.296719 8.061959 18 6 0 -0.888168 7.035720 7.764633 19 6 0 3.016086 4.736452 11.211059 20 6 0 0.111762 6.450624 8.664182 21 6 0 -0.089851 6.417314 10.052425 22 6 0 0.857274 5.852859 10.892012 23 6 0 2.034527 5.316019 10.349378 24 6 0 2.251845 5.351020 8.964596 25 6 0 1.295141 5.914784 8.134200 26 6 0 0.062858 9.644521 2.768860 27 6 0 1.203650 9.323511 2.033388 28 6 0 1.350571 9.800496 0.738771 29 6 0 0.394179 10.599688 0.128429 30 6 0 -0.749344 10.926288 0.851621 31 6 0 -0.894016 10.448221 2.145030 32 1 0 4.024362 11.736135 5.972254 33 1 0 0.792780 12.501747 3.462265 34 1 0 0.850015 7.941964 5.352326 35 1 0 -2.242499 8.956741 4.125402 36 1 0 -2.739546 7.104412 8.979629 37 1 0 -0.985667 6.851887 10.484657 38 1 0 0.697497 5.832431 11.965097 39 1 0 3.163807 4.934620 8.549070 40 1 0 1.454549 5.937026 7.061513 41 1 0 1.972608 8.706132 2.481042 42 1 0 0.543389 10.955662 -0.885226 43 1 0 -1.529823 11.547839 0.425535 44 1 0 -0.974928 11.057088 4.874121 45 1 0 -0.276427 10.078951 6.177754 46 1 0 -0.498368 6.482901 3.651089 47 1 0 -2.273726 6.494757 3.601385 48 1 0 -1.346468 7.412748 2.400483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893174 0.000000 3 F 8.733754 5.428514 0.000000 4 O 4.621972 4.241504 4.796036 0.000000 5 N 5.414236 3.858018 5.491369 2.827885 0.000000 6 N 5.918010 5.159207 6.045154 3.047643 1.349147 7 N 7.604134 5.268400 5.338115 4.416651 2.190415 8 N 2.553793 5.229310 7.394455 2.726990 4.351593 9 N 9.344847 12.619545 13.023509 8.918714 10.074140 10 C 7.198487 5.800253 5.912995 3.990545 2.080815 11 C 6.558986 3.965872 5.037101 3.753440 1.344738 12 C 4.052462 3.005774 5.794385 2.422954 1.442430 13 C 4.016675 2.878498 4.879948 1.405044 2.474880 14 C 2.853987 2.985706 5.900310 2.441658 3.831611 15 C 3.744809 3.802979 5.648879 2.946835 5.025150 16 C 1.735287 4.200179 7.172781 2.922451 4.250534 17 C 1.714940 6.302311 9.520370 4.940260 5.874745 18 C 2.541740 6.310403 8.754517 4.026001 5.293376 19 C 8.184113 11.505263 12.134479 7.885883 9.077392 20 C 3.979965 7.583806 9.424294 4.683524 5.988100 21 C 4.700463 8.667752 10.762970 5.996098 6.959889 22 C 6.075074 9.888240 11.539799 6.874513 7.862348 23 C 6.759602 10.151819 11.112235 6.676459 7.915870 24 C 6.290311 9.249874 9.821258 5.529388 7.076765 25 C 4.973012 7.936111 8.907053 4.400213 6.065582 26 C 5.254814 2.375976 3.627872 2.357673 2.958184 27 C 6.423557 3.626433 2.351183 2.647272 3.572670 28 C 7.602497 4.082148 1.346378 4.033710 4.571774 29 C 7.848462 3.620339 2.355936 4.946551 5.045832 30 C 6.926593 2.346916 3.614131 4.796957 4.628483 31 C 5.593944 1.355652 4.073115 3.684536 3.622257 32 H 7.993296 6.874456 6.524151 4.708074 3.122816 33 H 6.729176 3.345729 4.853805 4.246172 2.133525 34 H 4.077084 4.769215 5.746980 0.978850 3.236702 35 H 2.858964 2.265115 6.244415 3.361210 4.105458 36 H 2.451050 7.214458 10.600104 6.001614 6.793127 37 H 4.426898 8.677693 11.295090 6.499804 7.202955 38 H 6.776661 10.749604 12.580359 7.893293 8.701909 39 H 7.115661 9.692845 9.658105 5.724991 7.417040 40 H 4.911202 7.321505 7.914967 3.567301 5.593122 41 H 6.561668 4.514848 2.592999 2.248545 3.694379 42 H 8.887282 4.508544 2.599758 5.991413 6.008511 43 H 7.368517 2.559790 4.514131 5.766997 5.365267 44 H 4.108703 2.313055 6.128132 3.364916 2.072395 45 H 3.472749 3.844696 6.735620 2.717705 2.046492 46 H 4.221844 4.646606 5.538224 2.604087 5.144198 47 H 3.518548 4.379305 6.626878 3.933269 5.938441 48 H 4.646069 3.475186 4.927561 3.337888 5.216112 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428680 6.389682 0.000000 9 N 9.081740 11.159618 7.616889 0.000000 10 C 1.321598 1.358164 5.709049 9.847542 0.000000 11 C 2.203397 1.322046 5.621576 11.239025 2.086615 12 C 2.430501 3.595007 3.343634 9.958967 3.466766 13 C 3.268433 4.342378 2.936232 9.932565 4.233657 14 C 4.599307 5.839095 2.466974 10.019208 5.691046 15 C 5.704436 6.833322 3.156327 10.327281 6.707233 16 C 4.710481 6.397721 1.304290 8.879951 5.968040 17 C 5.996146 8.001302 2.305012 7.760183 7.316613 18 C 5.206878 7.320627 1.376171 6.856120 6.511089 19 C 8.152263 10.289629 6.471215 1.163350 9.004960 20 C 5.574363 7.804122 2.454857 5.389467 6.796844 21 C 6.461351 8.718333 3.724408 4.831537 7.647332 22 C 7.174220 9.428681 4.867728 3.509043 8.249708 23 C 7.105863 9.309514 5.075062 2.592283 8.080153 24 C 6.307383 8.456565 4.238823 3.509302 7.275998 25 C 5.491254 7.665153 2.858263 4.832204 6.594108 26 C 3.957182 4.230312 4.394356 11.253170 4.541228 27 C 4.285920 4.257654 5.157056 11.402371 4.592347 28 C 5.350029 4.781148 6.511977 12.711329 5.402316 29 C 6.050673 5.253969 7.185976 13.809651 6.094385 30 C 5.822845 5.227415 6.663072 13.695300 6.055153 31 C 4.845992 4.735313 5.331352 12.482857 5.328963 32 H 2.100625 2.150666 6.334735 9.547819 1.081667 33 H 3.230928 2.150416 6.103822 12.181890 3.146738 34 H 3.243112 4.991775 1.871848 8.084175 4.357733 35 H 5.084458 6.085143 3.317763 10.924885 6.118962 36 H 6.860075 8.892977 3.349006 7.722098 8.169894 37 H 6.823470 9.041517 4.066000 5.637485 8.039268 38 H 7.994562 10.234988 5.828118 3.490093 9.041221 39 H 6.579993 8.606337 4.881071 3.490951 7.420892 40 H 5.109780 7.162047 2.511456 5.648263 6.180119 41 H 4.072188 4.329050 4.902321 10.586737 4.387537 42 H 6.987817 5.959496 8.262293 14.807524 6.901810 43 H 6.627961 5.917294 7.425744 14.614049 6.839230 44 H 3.262678 3.967535 4.052630 10.891569 4.125049 45 H 2.527356 4.201094 2.745520 9.134496 3.762619 46 H 5.591149 6.853133 2.959125 9.580186 6.575817 47 H 6.617722 7.836891 3.472849 10.541529 7.685004 48 H 6.028957 6.810028 4.157515 11.270936 6.880143 11 12 13 14 15 11 C 0.000000 12 C 2.515770 0.000000 13 C 3.324621 1.554222 0.000000 14 C 4.741730 2.544915 1.562861 0.000000 15 C 5.811140 3.913760 2.553551 1.532996 0.000000 16 C 5.413852 2.953153 2.505731 1.501884 2.481028 17 C 7.162724 4.732634 4.781301 3.914689 4.691840 18 C 6.619504 4.331704 4.226562 3.661955 4.345264 19 C 10.280818 8.883314 8.850637 8.888963 9.227986 20 C 7.321060 5.299349 5.225549 4.916097 5.463664 21 C 8.295317 6.323304 6.462095 6.129646 6.763730 22 C 9.166602 7.399326 7.522787 7.323874 7.871944 23 C 9.169379 7.597784 7.555066 7.514598 7.902858 24 C 8.297989 6.772617 6.532886 6.569564 6.831067 25 C 7.331703 5.582488 5.284254 5.209776 5.523469 26 C 3.187089 2.502824 1.520208 2.534757 3.001391 27 C 3.557524 3.558763 2.529382 3.631772 3.688130 28 C 4.185424 4.691576 3.804258 4.784194 4.697681 29 C 4.494121 5.048805 4.347020 5.135730 5.138167 30 C 4.200499 4.366724 3.844402 4.425719 4.666245 31 C 3.551862 3.092123 2.557076 3.118734 3.625090 32 H 3.131246 4.454038 5.157537 6.595832 7.552592 33 H 1.080664 2.847596 3.526535 4.801369 5.821346 34 H 4.364761 2.663512 1.921355 2.472136 3.048941 35 H 4.863022 2.745063 2.170144 1.093044 2.158205 36 H 8.081078 5.685931 5.840123 4.953268 5.697657 37 H 8.534782 6.468541 6.753646 6.299212 7.052480 38 H 9.998013 8.253982 8.482700 8.257835 8.857736 39 H 8.554717 7.242262 6.880391 7.045078 7.164531 40 H 6.798245 5.117246 4.578753 4.582197 4.735968 41 H 3.863784 3.802594 2.722958 3.875165 3.838181 42 H 5.318124 6.093952 5.431341 6.189489 6.109501 43 H 4.863866 5.049452 4.694523 5.099558 5.379639 44 H 2.727859 1.090508 2.193505 2.811134 4.225806 45 H 3.309892 1.091115 2.181703 2.753218 4.188193 46 H 5.988429 4.210902 2.772400 2.166508 1.092399 47 H 6.772871 4.711506 3.507575 2.172276 1.092945 48 H 5.768977 4.233586 2.815853 2.172032 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726414 6.610152 5.692774 0.000000 20 C 3.590448 2.535614 1.466761 4.226117 0.000000 21 C 4.716927 3.032162 2.500745 3.716796 1.403202 22 C 5.971898 4.410160 3.771767 2.451249 2.424116 23 C 6.314501 5.205638 4.263851 1.428932 2.797184 24 C 5.532192 4.942876 3.760028 2.451194 2.424733 25 C 4.148585 3.760435 2.481918 3.717146 1.402993 26 C 3.850544 6.217395 5.715596 10.202030 6.705087 27 C 4.868775 7.214292 6.515893 10.419005 7.308428 28 C 6.129093 8.515550 7.875194 11.751055 8.693011 29 C 6.577133 8.977060 8.523960 12.809239 9.494923 30 C 5.864792 8.201906 7.933822 12.641618 9.044843 31 C 4.514012 6.830175 6.574582 11.406405 7.713087 32 H 6.758723 7.926890 7.031321 8.800981 7.105741 33 H 5.676862 7.564040 7.156354 11.193154 8.008734 34 H 2.412581 4.131547 3.108342 7.020821 3.706414 35 H 2.121051 4.272452 4.332267 9.781109 5.694181 36 H 3.491443 1.081058 2.215521 6.611642 2.942262 37 H 4.824474 2.746886 2.727972 4.584403 2.163214 38 H 6.862374 5.077629 4.648240 2.673125 3.409001 39 H 6.175217 5.882380 4.631248 2.673439 3.409764 40 H 3.766965 4.026875 2.681385 4.593311 2.152999 41 H 4.889194 7.110243 6.236237 9.646782 6.839685 42 H 7.644925 10.048578 9.603924 13.824359 10.567538 43 H 6.510091 8.765730 8.639057 13.542075 9.826073 44 H 3.359274 5.080054 4.953179 9.799766 6.063412 45 H 2.559117 3.872547 3.486211 8.044694 4.415628 46 H 2.756283 4.797754 4.168789 8.517900 5.050189 47 H 2.702932 4.532669 4.420978 9.432968 5.596822 48 H 3.435156 5.726841 5.396878 10.189243 6.502772 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411227 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967967 8.999633 8.949172 7.849393 6.649536 27 C 8.626939 9.520537 9.268551 8.057359 6.989113 28 C 10.013236 10.904838 10.627423 9.395443 8.354293 29 C 10.780177 11.772916 11.622208 10.444007 9.319465 30 C 10.267452 11.363554 11.376839 10.291313 9.073647 31 C 8.911890 10.034643 10.110746 9.076584 7.823977 32 H 7.865393 8.297434 8.021008 7.270875 6.783126 33 H 9.012744 9.970607 10.030402 9.139880 8.091194 34 H 5.029795 5.920519 5.767945 4.661182 3.470796 35 H 6.797955 8.064099 8.383657 7.524504 6.151330 36 H 2.940047 4.261538 5.278858 5.290425 4.290532 37 H 1.085433 2.135516 3.390983 3.878747 3.406597 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144950 1.084695 41 H 8.174244 8.951511 8.567813 7.305561 6.341040 42 H 11.858743 12.839021 12.658807 11.460795 10.359808 43 H 11.003309 12.152291 12.248381 11.207905 9.956669 44 H 7.008972 8.164311 8.484995 7.726789 6.498048 45 H 5.334367 6.431902 6.740066 6.042515 4.861872 46 H 6.414693 7.393625 7.255636 6.089186 4.861864 47 H 6.811110 7.960430 8.092335 7.110061 5.798241 48 H 7.818068 8.910432 8.888889 7.764416 6.488259 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789203 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507277 5.412193 6.187504 6.972806 7.047341 33 H 3.029412 3.508801 3.876250 3.858909 3.416970 34 H 3.192587 3.612350 4.998959 5.878807 5.632094 35 H 2.761868 4.048083 5.009126 5.062325 4.101983 36 H 7.271814 8.289961 9.586954 10.019028 9.199574 37 H 8.272348 9.073366 10.446751 11.099615 10.461930 38 H 9.975248 10.539576 11.924867 12.764225 12.310568 39 H 8.075263 8.096832 9.378985 10.520030 10.510165 40 H 5.840308 6.067394 7.410418 8.422141 8.265147 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383488 2.165420 1.084906 44 H 2.739429 3.977594 4.907963 4.960369 4.030944 45 H 3.453173 4.465096 5.683943 6.108618 5.413809 46 H 3.330036 3.685496 4.786085 5.491239 5.257727 47 H 4.009207 4.748959 5.679614 6.002466 5.433546 48 H 2.665091 3.207628 3.966945 4.283535 3.885936 31 32 33 34 35 31 C 0.000000 32 H 6.363710 0.000000 33 H 2.966034 4.162851 0.000000 34 H 4.428286 4.985632 4.936317 0.000000 35 H 2.822195 7.099961 4.713781 3.478327 0.000000 36 H 7.829354 8.731989 8.488219 5.171439 5.219359 37 H 9.082477 8.325747 9.186826 5.558671 6.815436 38 H 10.966865 9.046321 10.806803 6.942776 8.936762 39 H 9.374297 7.324012 9.421187 4.961544 8.060672 40 H 7.073785 6.435845 7.515856 2.703065 5.604247 41 H 3.371248 5.057586 4.094079 3.176230 4.531429 42 H 3.392062 7.729899 4.620958 6.934223 6.071510 43 H 2.137773 7.851784 3.940324 6.552803 4.572823 44 H 2.797356 5.163323 2.684245 3.641853 2.564912 45 H 4.096418 4.613598 3.793023 2.552826 3.055641 46 H 4.260106 7.310223 6.158670 2.615570 3.063796 47 H 4.433334 8.529888 6.745869 3.862378 2.517327 48 H 3.079621 7.764988 5.621537 3.717255 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324859 0.000000 38 H 4.726967 2.462526 0.000000 39 H 6.304201 4.963924 4.307898 0.000000 40 H 4.757351 4.302271 4.962781 2.477742 0.000000 41 H 8.185447 8.731980 9.991565 7.243219 5.377458 42 H 11.087161 12.184138 13.834812 11.494585 9.442859 43 H 9.714937 11.114585 13.068601 11.478530 9.188248 44 H 5.965963 7.011558 8.965265 8.253423 6.074708 45 H 4.771304 5.428294 7.243949 6.627405 4.575243 46 H 5.813991 6.860850 8.424722 6.308639 3.967727 47 H 5.432695 7.011852 8.900478 7.515343 5.116990 48 H 6.732080 8.111634 9.907423 8.018031 5.634594 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465624 5.956984 4.509841 0.000000 45 H 4.539656 7.164245 6.067673 1.773165 0.000000 46 H 3.523846 6.455152 6.092757 4.758792 4.400553 47 H 4.916982 6.925712 6.014404 4.911375 4.844928 48 H 3.563089 5.188418 4.586177 4.420197 4.745672 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327058 0.0737501 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8661151341 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8117086590 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= 0.000038 0.000008 -0.000014 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 987. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 1327 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1501. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2255 856. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000223 -0.000002993 -0.000001822 2 9 -0.000000518 -0.000001584 -0.000000897 3 9 0.000002131 0.000002617 0.000001292 4 8 0.000000695 0.000000725 0.000000430 5 7 -0.000002179 0.000000549 0.000000944 6 7 -0.000002283 0.000001489 0.000001318 7 7 -0.000002669 0.000002067 0.000002022 8 7 0.000000423 -0.000000853 -0.000000754 9 7 0.000000129 0.000001958 0.000001242 10 6 -0.000002689 0.000002454 0.000001795 11 6 -0.000002381 0.000001121 0.000001105 12 6 -0.000001355 -0.000000285 -0.000000001 13 6 -0.000000034 -0.000000220 -0.000000087 14 6 0.000000888 -0.000001169 -0.000001001 15 6 0.000002223 -0.000001206 -0.000001177 16 6 0.000000381 -0.000001725 -0.000001074 17 6 -0.000000348 -0.000002564 -0.000001564 18 6 -0.000000010 -0.000001405 -0.000000790 19 6 0.000000030 0.000001471 0.000000814 20 6 0.000000028 -0.000000643 -0.000000534 21 6 -0.000000692 -0.000001125 -0.000000481 22 6 -0.000000721 -0.000000360 -0.000000152 23 6 0.000000214 0.000000620 0.000000432 24 6 0.000000784 0.000001100 0.000000648 25 6 0.000000785 0.000000471 0.000000117 26 6 0.000000535 0.000000147 -0.000000026 27 6 0.000001158 0.000001232 0.000000632 28 6 0.000001429 0.000001623 0.000000694 29 6 0.000001152 0.000000840 0.000000347 30 6 0.000000422 -0.000000230 -0.000000156 31 6 0.000000175 -0.000000511 -0.000000462 32 1 -0.000003034 0.000003036 0.000002491 33 1 -0.000002329 0.000000731 0.000000802 34 1 0.000000549 0.000000490 0.000000143 35 1 0.000000367 -0.000001964 -0.000001328 36 1 -0.000000741 -0.000003115 -0.000001901 37 1 -0.000001285 -0.000001913 -0.000000955 38 1 -0.000001239 -0.000000689 -0.000000211 39 1 0.000001376 0.000001947 0.000000974 40 1 0.000001348 0.000000693 0.000000228 41 1 0.000001457 0.000001847 0.000000920 42 1 0.000001368 0.000001140 0.000000479 43 1 0.000000156 -0.000000818 -0.000000542 44 1 -0.000001844 -0.000001019 -0.000000292 45 1 -0.000001700 -0.000000665 -0.000000124 46 1 0.000002732 -0.000000424 -0.000000749 47 1 0.000002742 -0.000001923 -0.000001712 48 1 0.000002598 -0.000000966 -0.000001075 ------------------------------------------------------------------- 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 0.000000173 RMS 0.000000035 Search for a local minimum. Step number 108 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 108 DE= 1.36D-12 DEPred=-3.12D-11 R=-4.37D-02 Trust test=-4.37D-02 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00231 0.00281 0.00318 0.00439 0.00757 Eigenvalues --- 0.00887 0.00971 0.01526 0.01629 0.01659 Eigenvalues --- 0.01813 0.01905 0.02049 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02331 0.02440 Eigenvalues --- 0.02494 0.02637 0.03029 0.03424 0.04685 Eigenvalues --- 0.04814 0.04890 0.05277 0.05547 0.05579 Eigenvalues --- 0.05641 0.06094 0.06249 0.06753 0.07338 Eigenvalues --- 0.07405 0.08476 0.08561 0.09377 0.12808 Eigenvalues --- 0.15398 0.15704 0.15858 0.15938 0.15991 Eigenvalues --- 0.15999 0.16002 0.16006 0.16009 0.16024 Eigenvalues --- 0.16055 0.16106 0.16218 0.17226 0.18648 Eigenvalues --- 0.19447 0.20741 0.21476 0.22019 0.22161 Eigenvalues --- 0.22631 0.22998 0.23454 0.23798 0.24040 Eigenvalues --- 0.24454 0.24758 0.24967 0.24993 0.25108 Eigenvalues --- 0.25305 0.25459 0.25846 0.26090 0.27955 Eigenvalues --- 0.28153 0.29348 0.29904 0.30359 0.30857 Eigenvalues --- 0.32011 0.33833 0.34392 0.34468 0.34605 Eigenvalues --- 0.34616 0.34867 0.34940 0.35000 0.35307 Eigenvalues --- 0.35370 0.35392 0.35423 0.35434 0.35466 Eigenvalues --- 0.35661 0.35926 0.36140 0.36833 0.37169 Eigenvalues --- 0.40977 0.41483 0.42301 0.42624 0.42956 Eigenvalues --- 0.43133 0.44189 0.45380 0.46456 0.46651 Eigenvalues --- 0.46852 0.47043 0.47316 0.47417 0.47855 Eigenvalues --- 0.48477 0.48955 0.49395 0.51949 0.52590 Eigenvalues --- 0.53987 0.54338 0.55200 0.56283 0.59499 Eigenvalues --- 0.64163 0.67671 1.25964 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-2.38363442D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.30784597D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002411 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 0.00000 0.00000 -0.00000 -0.00000 3.27922 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R4 2.54429 0.00000 0.00000 -0.00000 -0.00000 2.54428 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.84976 -0.00000 0.00000 -0.00000 -0.00000 1.84976 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54119 0.00000 0.00000 0.00000 0.00000 2.54119 R9 2.72580 -0.00000 0.00000 -0.00000 -0.00000 2.72580 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49830 0.00000 0.00000 0.00000 0.00000 2.49830 R13 2.46475 -0.00000 0.00000 -0.00000 -0.00000 2.46475 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06076 0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70029 -0.00000 0.00000 -0.00000 -0.00000 2.70029 R33 2.65167 0.00000 0.00000 0.00000 0.00000 2.65167 R34 2.65127 0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65140 0.00000 0.00000 0.00000 0.00000 2.65140 R38 2.05055 0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64971 -0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 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 1.56443 0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85047 -0.00000 0.00000 -0.00000 -0.00000 1.85047 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11243 0.00000 0.00000 -0.00000 -0.00000 2.11243 A5 2.25108 0.00000 0.00000 0.00000 0.00000 2.25108 A6 1.78642 0.00000 0.00000 0.00000 0.00000 1.78642 A7 1.78448 0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96125 0.00000 0.00000 0.00000 0.00000 1.96125 A9 2.01067 0.00000 0.00000 0.00000 0.00000 2.01067 A10 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A11 2.15103 0.00000 0.00000 0.00000 0.00000 2.15103 A12 1.92756 -0.00000 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 1.94258 -0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90267 0.00000 0.00000 0.00000 0.00000 1.90267 A17 1.86640 0.00000 0.00000 -0.00000 -0.00000 1.86640 A18 1.93475 0.00000 0.00000 0.00000 0.00000 1.93475 A19 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91787 A20 1.89779 -0.00000 0.00000 -0.00000 -0.00000 1.89779 A21 1.91674 -0.00000 0.00000 -0.00000 -0.00000 1.91674 A22 1.93029 0.00000 0.00000 0.00000 0.00000 1.93029 A23 1.87349 0.00000 0.00000 0.00000 0.00000 1.87349 A24 1.91044 0.00000 0.00000 0.00000 0.00000 1.91044 A25 1.90219 0.00000 0.00000 0.00000 0.00000 1.90219 A26 1.93024 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A27 1.93973 -0.00000 0.00000 0.00000 0.00000 1.93973 A28 1.91418 0.00000 0.00000 0.00000 0.00000 1.91418 A29 1.89003 -0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91406 -0.00000 0.00000 -0.00000 -0.00000 1.91405 A31 1.90935 0.00000 0.00000 -0.00000 -0.00000 1.90935 A32 1.89582 0.00000 0.00000 -0.00000 -0.00000 1.89582 A33 1.92139 -0.00000 0.00000 -0.00000 -0.00000 1.92139 A34 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A35 1.92829 0.00000 0.00000 0.00000 0.00000 1.92829 A36 1.89764 0.00000 0.00000 0.00000 0.00000 1.89764 A37 1.89452 0.00000 0.00000 0.00000 0.00000 1.89452 A38 1.89240 0.00000 0.00000 0.00000 0.00000 1.89240 A39 1.98203 -0.00000 0.00000 0.00000 0.00000 1.98203 A40 2.15582 0.00000 0.00000 -0.00000 -0.00000 2.15581 A41 2.14534 -0.00000 0.00000 0.00000 0.00000 2.14534 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10815 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A44 2.24822 0.00000 0.00000 0.00000 0.00000 2.24822 A45 1.99045 -0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08372 -0.00000 0.00000 0.00000 0.00000 2.08372 A47 2.20894 0.00000 0.00000 0.00000 0.00000 2.20895 A48 2.11562 0.00000 0.00000 0.00000 0.00000 2.11562 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07813 -0.00000 0.00000 -0.00000 -0.00000 2.07813 A51 2.10696 0.00000 0.00000 0.00000 0.00000 2.10696 A52 2.09791 0.00000 0.00000 0.00000 0.00000 2.09791 A53 2.07814 -0.00000 0.00000 -0.00000 -0.00000 2.07814 A54 2.08860 0.00000 0.00000 0.00000 0.00000 2.08860 A55 2.10152 -0.00000 0.00000 -0.00000 -0.00000 2.10152 A56 2.09302 -0.00000 0.00000 -0.00000 -0.00000 2.09302 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09348 0.00000 0.00000 0.00000 0.00000 2.09348 A59 2.09722 -0.00000 0.00000 -0.00000 -0.00000 2.09722 A60 2.08824 0.00000 0.00000 0.00000 0.00000 2.08824 A61 2.09302 -0.00000 0.00000 0.00000 0.00000 2.09302 A62 2.10192 -0.00000 0.00000 -0.00000 -0.00000 2.10192 A63 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A64 2.08253 0.00000 0.00000 0.00000 0.00000 2.08254 A65 2.09345 -0.00000 0.00000 -0.00000 -0.00000 2.09345 A66 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A67 2.13671 -0.00000 0.00000 -0.00000 -0.00000 2.13671 A68 2.04572 0.00000 0.00000 -0.00000 -0.00000 2.04572 A69 2.09382 -0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08747 0.00000 0.00000 -0.00000 -0.00000 2.08747 A71 2.10189 0.00000 0.00000 -0.00000 -0.00000 2.10189 A72 2.07048 -0.00000 0.00000 -0.00000 -0.00000 2.07048 A73 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A74 2.13573 0.00000 0.00000 -0.00000 -0.00000 2.13573 A75 2.06327 -0.00000 0.00000 0.00000 0.00000 2.06327 A76 2.10042 -0.00000 0.00000 -0.00000 -0.00000 2.10042 A77 2.11950 0.00000 0.00000 -0.00000 -0.00000 2.11950 A78 2.08233 -0.00000 0.00000 -0.00000 -0.00000 2.08233 A79 2.11929 0.00000 0.00000 0.00000 0.00000 2.11929 A80 2.08156 -0.00000 0.00000 0.00000 0.00000 2.08156 A81 2.08326 -0.00000 0.00000 -0.00000 -0.00000 2.08326 A82 2.05437 0.00000 0.00000 0.00000 0.00000 2.05437 A83 2.14550 0.00000 0.00000 0.00000 0.00000 2.14550 A84 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14206 0.00000 0.00000 0.00000 0.00000 3.14206 D1 0.00074 -0.00000 0.00000 -0.00000 -0.00000 0.00074 D2 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D3 0.00746 0.00000 0.00000 0.00000 0.00000 0.00746 D4 -3.10984 0.00000 0.00000 -0.00000 -0.00000 -3.10984 D5 1.28385 0.00000 0.00000 -0.00000 -0.00000 1.28385 D6 -0.82652 -0.00000 0.00000 0.00000 0.00000 -0.82652 D7 -2.93370 0.00000 0.00000 0.00000 0.00000 -2.93370 D8 0.00848 -0.00000 0.00000 -0.00000 -0.00000 0.00848 D9 3.06138 -0.00000 0.00000 -0.00000 -0.00000 3.06138 D10 -0.01004 0.00000 0.00000 0.00000 0.00000 -0.01004 D11 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D12 -3.05385 0.00000 0.00000 0.00000 0.00000 -3.05385 D13 0.09595 0.00000 0.00000 0.00000 0.00000 0.09595 D14 -1.55451 -0.00000 0.00000 -0.00002 -0.00002 -1.55452 D15 2.58923 -0.00000 0.00000 -0.00002 -0.00002 2.58921 D16 0.54034 -0.00000 0.00000 -0.00002 -0.00002 0.54032 D17 1.47965 -0.00000 0.00000 -0.00002 -0.00002 1.47963 D18 -0.65980 -0.00000 0.00000 -0.00002 -0.00002 -0.65982 D19 -2.70869 -0.00000 0.00000 -0.00002 -0.00002 -2.70871 D20 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00450 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00123 0.00000 0.00000 -0.00000 -0.00000 -0.00123 D23 -3.13479 0.00000 0.00000 -0.00000 -0.00000 -3.13479 D24 0.00667 -0.00000 0.00000 0.00000 0.00000 0.00667 D25 3.13966 0.00000 0.00000 -0.00000 -0.00000 3.13966 D26 -0.00881 0.00000 0.00000 0.00000 0.00000 -0.00881 D27 3.13451 0.00000 0.00000 0.00000 0.00000 3.13451 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13811 -0.00000 0.00000 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-0.00000 -0.00000 0.00010 D121 3.13079 -0.00000 0.00000 0.00000 0.00000 3.13079 D122 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.124105D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995443 7.984298 6.706313 2 9 0 -2.014303 10.796744 2.824213 3 9 0 2.463721 9.476343 0.054265 4 8 0 1.049213 8.394199 4.507365 5 7 0 1.083042 11.160032 5.095514 6 7 0 2.108690 10.875573 5.924565 7 7 0 2.700883 12.490026 4.453935 8 7 0 -0.529430 7.361504 6.476604 9 7 0 3.814990 4.264240 11.912595 10 6 0 3.051107 11.699978 5.501683 11 6 0 1.454090 12.114981 4.224470 12 6 0 -0.144467 10.404113 5.144605 13 6 0 -0.084091 9.167665 4.204840 14 6 0 -1.387655 8.322024 4.372605 15 6 0 -1.376631 7.099759 3.447387 16 6 0 -1.519683 7.874242 5.800090 17 6 0 -2.201416 7.296717 8.061958 18 6 0 -0.888168 7.035722 7.764634 19 6 0 3.016090 4.736462 11.211061 20 6 0 0.111763 6.450627 8.664182 21 6 0 -0.089869 6.417280 10.052422 22 6 0 0.857258 5.852827 10.892009 23 6 0 2.034531 5.316026 10.349379 24 6 0 2.251867 5.351064 8.964601 25 6 0 1.295161 5.914825 8.134205 26 6 0 0.062854 9.644522 2.768857 27 6 0 1.203641 9.323504 2.033381 28 6 0 1.350558 9.800485 0.738761 29 6 0 0.394167 10.599679 0.128421 30 6 0 -0.749351 10.926288 0.851617 31 6 0 -0.894020 10.448225 2.145029 32 1 0 4.024364 11.736121 5.972286 33 1 0 0.792820 12.501724 3.462246 34 1 0 0.850014 7.941970 5.352324 35 1 0 -2.242500 8.956750 4.125405 36 1 0 -2.739550 7.104408 8.979626 37 1 0 -0.985701 6.851820 10.484653 38 1 0 0.697465 5.832370 11.965091 39 1 0 3.163843 4.934695 8.549078 40 1 0 1.454584 5.937094 7.061521 41 1 0 1.972598 8.706123 2.481033 42 1 0 0.543374 10.955649 -0.885235 43 1 0 -1.529828 11.547841 0.425533 44 1 0 -0.974921 11.057098 4.874119 45 1 0 -0.276428 10.078955 6.177751 46 1 0 -0.498374 6.482907 3.651087 47 1 0 -2.273733 6.494764 3.601391 48 1 0 -1.346480 7.412753 2.400484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893179 0.000000 3 F 8.733751 5.428514 0.000000 4 O 4.621973 4.241504 4.796037 0.000000 5 N 5.414241 3.858022 5.491382 2.827878 0.000000 6 N 5.918004 5.159213 6.045189 3.047649 1.349147 7 N 7.604139 5.268413 5.338129 4.416635 2.190415 8 N 2.553793 5.229311 7.394453 2.726991 4.351585 9 N 9.344848 12.619547 13.023514 8.918717 10.074129 10 C 7.198484 5.800263 5.913031 3.990541 2.080815 11 C 6.558996 3.965882 5.037100 3.753421 1.344739 12 C 4.052468 3.005772 5.794390 2.422952 1.442429 13 C 4.016677 2.878498 4.879949 1.405044 2.474879 14 C 2.853986 2.985707 5.900305 2.441658 3.831610 15 C 3.744804 3.802982 5.648870 2.946837 5.025150 16 C 1.735287 4.200181 7.172778 2.922451 4.250532 17 C 1.714940 6.302315 9.520369 4.940262 5.874748 18 C 2.541740 6.310406 8.754517 4.026004 5.293373 19 C 8.184114 11.505264 12.134483 7.885885 9.077381 20 C 3.979966 7.583808 9.424295 4.683526 5.988094 21 C 4.700463 8.667766 10.762984 5.996113 6.959911 22 C 6.075074 9.888252 11.539813 6.874525 7.862364 23 C 6.759604 10.151821 11.112238 6.676461 7.915860 24 C 6.290313 9.249866 9.821247 5.529376 7.076729 25 C 4.973015 7.936102 8.907040 4.400199 6.065545 26 C 5.254816 2.375976 3.627872 2.357673 2.958190 27 C 6.423556 3.626433 2.351183 2.647273 3.572679 28 C 7.602496 4.082149 1.346378 4.033711 4.571787 29 C 7.848461 3.620339 2.355936 4.946552 5.045845 30 C 6.926593 2.346917 3.614131 4.796957 4.628494 31 C 5.593946 1.355652 4.073115 3.684536 3.622265 32 H 7.993288 6.874467 6.524199 4.708073 3.122816 33 H 6.729193 3.345740 4.853779 4.246147 2.133525 34 H 4.077084 4.769213 5.746980 0.978850 3.236692 35 H 2.858964 2.265117 6.244411 3.361210 4.105459 36 H 2.451049 7.214461 10.600103 6.001617 6.793131 37 H 4.426897 8.677718 11.295115 6.499829 7.203000 38 H 6.776659 10.749621 12.580380 7.893312 8.701939 39 H 7.115663 9.692828 9.658084 5.724969 7.416984 40 H 4.911207 7.321486 7.914940 3.567268 5.593059 41 H 6.561666 4.514848 2.592999 2.248546 3.694386 42 H 8.887281 4.508544 2.599758 5.991414 6.008525 43 H 7.368518 2.559790 4.514131 5.766998 5.365278 44 H 4.108716 2.313053 6.128135 3.364916 2.072396 45 H 3.472752 3.844691 6.735625 2.717704 2.046491 46 H 4.221840 4.646606 5.538212 2.604088 5.144195 47 H 3.518539 4.379309 6.626869 3.933270 5.938440 48 H 4.646064 3.475188 4.927553 3.337893 5.216115 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428669 6.389668 0.000000 9 N 9.081722 11.159588 7.616891 0.000000 10 C 1.321598 1.358164 5.709035 9.847513 0.000000 11 C 2.203397 1.322046 5.621566 11.239005 2.086615 12 C 2.430500 3.595007 3.343634 9.958967 3.466765 13 C 3.268439 4.342374 2.936232 9.932567 4.233660 14 C 4.599307 5.839092 2.466974 10.019210 5.691045 15 C 5.704441 6.833318 3.156329 10.327286 6.707235 16 C 4.710474 6.397716 1.304290 8.879952 5.968033 17 C 5.996138 8.001302 2.305012 7.760185 7.316605 18 C 5.206867 7.320618 1.376171 6.856121 6.511076 19 C 8.152245 10.289600 6.471216 1.163350 9.004931 20 C 5.574349 7.804106 2.454857 5.389467 6.796825 21 C 6.461365 8.718349 3.724412 4.831536 7.647343 22 C 7.174229 9.428689 4.867732 3.509043 8.249713 23 C 7.105846 9.309488 5.075063 2.592283 8.080126 24 C 6.307338 8.456507 4.238822 3.509303 7.275939 25 C 5.491207 7.665097 2.858261 4.832204 6.594051 26 C 3.957200 4.230317 4.394356 11.253173 4.541243 27 C 4.285947 4.257661 5.157055 11.402375 4.592371 28 C 5.350060 4.781164 6.511976 12.711333 5.402348 29 C 6.050702 5.253991 7.185975 13.809654 6.094417 30 C 5.822866 5.227436 6.663072 13.695302 6.055178 31 C 4.846007 4.735327 5.331352 12.482859 5.328980 32 H 2.100625 2.150666 6.334718 9.547780 1.081667 33 H 3.230928 2.150416 6.103816 12.181874 3.146738 34 H 3.243108 4.991757 1.871848 8.084178 4.357722 35 H 5.084458 6.085146 3.317763 10.924887 6.118963 36 H 6.860067 8.892979 3.349007 7.722101 8.169887 37 H 6.823506 9.041561 4.066007 5.637484 8.039306 38 H 7.994586 10.235015 5.828122 3.490093 9.041244 39 H 6.579927 8.606251 4.881067 3.490952 7.420807 40 H 5.109706 7.161961 2.511450 5.648263 6.180033 41 H 4.072216 4.329049 4.902320 10.586741 4.387558 42 H 6.987847 5.959521 8.262292 14.807528 6.901845 43 H 6.627980 5.917318 7.425744 14.614052 6.839255 44 H 3.262675 3.967540 4.052634 10.891571 4.125049 45 H 2.527349 4.201094 2.745518 9.134498 3.762615 46 H 5.591154 6.853123 2.959129 9.580194 6.575815 47 H 6.617723 7.836888 3.472849 10.541531 7.685003 48 H 6.028969 6.810030 4.157517 11.270943 6.880152 11 12 13 14 15 11 C 0.000000 12 C 2.515771 0.000000 13 C 3.324614 1.554222 0.000000 14 C 4.741728 2.544916 1.562860 0.000000 15 C 5.811135 3.913761 2.553552 1.532997 0.000000 16 C 5.413850 2.953155 2.505731 1.501884 2.481028 17 C 7.162730 4.732642 4.781304 3.914689 4.691836 18 C 6.619502 4.331708 4.226565 3.661956 4.345263 19 C 10.280800 8.883314 8.850639 8.888965 9.227990 20 C 7.321052 5.299352 5.225552 4.916098 5.463665 21 C 8.295338 6.323329 6.462110 6.129651 6.763728 22 C 9.166617 7.399345 7.522800 7.323879 7.871944 23 C 9.169363 7.597785 7.555068 7.514600 7.902862 24 C 8.297943 6.772598 6.532876 6.569563 6.831075 25 C 7.331659 5.582467 5.284242 5.209774 5.523478 26 C 3.187086 2.502826 1.520208 2.534755 3.001389 27 C 3.557518 3.558767 2.529382 3.631769 3.688124 28 C 4.185425 4.691581 3.804259 4.784191 4.697674 29 C 4.494128 5.048809 4.347020 5.135727 5.138161 30 C 4.200510 4.366726 3.844402 4.425717 4.666243 31 C 3.551869 3.092124 2.557076 3.118734 3.625089 32 H 3.131246 4.454038 5.157541 6.595831 7.552596 33 H 1.080664 2.847597 3.526523 4.801366 5.821336 34 H 4.364743 2.663510 1.921354 2.472135 3.048943 35 H 4.863025 2.745063 2.170143 1.093044 2.158205 36 H 8.081087 5.685938 5.840126 4.953267 5.697652 37 H 8.534830 6.468583 6.753672 6.299222 7.052475 38 H 9.998045 8.254012 8.482719 8.257842 8.857733 39 H 8.554648 7.242229 6.880372 7.045073 7.164542 40 H 6.798172 5.117205 4.578726 4.582191 4.735983 41 H 3.863772 3.802598 2.722959 3.875162 3.838174 42 H 5.318133 6.093955 5.431341 6.189486 6.109495 43 H 4.863881 5.049453 4.694523 5.099557 5.379637 44 H 2.727866 1.090508 2.193507 2.811138 4.225810 45 H 3.309895 1.091115 2.181702 2.753214 4.188191 46 H 5.988417 4.210902 2.772399 2.166508 1.092399 47 H 6.772868 4.711506 3.507575 2.172276 1.092945 48 H 5.768974 4.233587 2.815855 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726416 6.610153 5.692775 0.000000 20 C 3.590448 2.535615 1.466761 4.226117 0.000000 21 C 4.716930 3.032159 2.500746 3.716796 1.403202 22 C 5.971901 4.410158 3.771768 2.451249 2.424116 23 C 6.314502 5.205640 4.263852 1.428932 2.797185 24 C 5.532191 4.942880 3.760029 2.451194 2.424734 25 C 4.148584 3.760439 2.481919 3.717146 1.402993 26 C 3.850544 6.217397 5.715598 10.202032 6.705089 27 C 4.868773 7.214293 6.515893 10.419008 7.308430 28 C 6.129091 8.515550 7.875195 11.751059 8.693012 29 C 6.577131 8.977060 8.523961 12.809242 9.494925 30 C 5.864791 8.201908 7.933824 12.641620 9.044845 31 C 4.514013 6.830178 6.574585 11.406407 7.713089 32 H 6.758713 7.926876 7.031303 8.800943 7.105716 33 H 5.676863 7.564053 7.156356 11.193139 8.008730 34 H 2.412580 4.131548 3.108343 7.020824 3.706416 35 H 2.121051 4.272452 4.332268 9.781110 5.694182 36 H 3.491442 1.081058 2.215522 6.611646 2.942265 37 H 4.824480 2.746880 2.727973 4.584402 2.163215 38 H 6.862377 5.077625 4.648240 2.673125 3.409001 39 H 6.175215 5.882384 4.631249 2.673440 3.409764 40 H 3.766963 4.026883 2.681387 4.593310 2.152999 41 H 4.889192 7.110242 6.236238 9.646785 6.839686 42 H 7.644923 10.048578 9.603925 13.824362 10.567539 43 H 6.510092 8.765732 8.639059 13.542077 9.826075 44 H 3.359280 5.080066 4.953187 9.799768 6.063418 45 H 2.559115 3.872553 3.486214 8.044695 4.415631 46 H 2.756284 4.797752 4.168790 8.517907 5.050191 47 H 2.702930 4.532661 4.420974 9.432970 5.596820 48 H 3.435155 5.726837 5.396879 10.189249 6.502774 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411227 1.403059 0.000000 24 C 2.793545 2.431378 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967982 8.999646 8.949174 7.849383 6.649525 27 C 8.626953 9.520550 9.268554 8.057349 6.989100 28 C 10.013251 10.904852 10.627426 9.395433 8.354281 29 C 10.780192 11.772930 11.622210 10.443997 9.319454 30 C 10.267467 11.363567 11.376842 10.291304 9.073636 31 C 8.911904 10.034656 10.110749 9.076575 7.823967 32 H 7.865398 8.297432 8.020973 7.270808 6.783061 33 H 9.012770 9.970625 10.030389 9.139839 8.091154 34 H 5.029809 5.920531 5.767948 4.661173 3.470783 35 H 6.797960 8.064103 8.383658 7.524501 6.151327 36 H 2.940042 4.261536 5.278862 5.290433 4.290541 37 H 1.085433 2.135515 3.390983 3.878746 3.406596 38 H 2.149492 1.085107 2.159833 3.413321 3.878109 39 H 3.878755 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144949 1.084694 41 H 8.174259 8.951525 8.567816 7.305551 6.341026 42 H 11.858758 12.839035 12.658810 11.460786 10.359797 43 H 11.003323 12.152304 12.248384 11.207897 9.956659 44 H 7.008998 8.164332 8.484998 7.726774 6.498031 45 H 5.334393 6.431923 6.740068 6.042496 4.861850 46 H 6.414692 7.393625 7.255642 6.089198 4.861876 47 H 6.811098 7.960420 8.092336 7.110072 5.798253 48 H 7.818068 8.910433 8.888894 7.764425 6.488267 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507296 5.412224 6.187545 6.972846 7.047371 33 H 3.029396 3.508776 3.876227 3.858897 3.416968 34 H 3.192586 3.612350 4.998959 5.878807 5.632094 35 H 2.761867 4.048081 5.009123 5.062322 4.101982 36 H 7.271816 8.289962 9.586954 10.019028 9.199575 37 H 8.272373 9.073391 10.446777 11.099640 10.461956 38 H 9.975267 10.539597 11.924888 12.764246 12.310588 39 H 8.075244 8.096811 9.378964 10.520010 10.510146 40 H 5.840282 6.067367 7.410391 8.422117 8.265124 41 H 2.147221 1.082981 2.149436 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383489 2.165420 1.084906 44 H 2.739430 3.977596 4.907965 4.960371 4.030945 45 H 3.453173 4.465099 5.683947 6.108620 5.413809 46 H 3.330032 3.685488 4.786075 5.491230 5.257723 47 H 4.009205 4.748953 5.679607 6.002461 5.433544 48 H 2.665091 3.207623 3.966938 4.283529 3.885933 31 32 33 34 35 31 C 0.000000 32 H 6.363731 0.000000 33 H 2.966032 4.162851 0.000000 34 H 4.428285 4.985622 4.936296 0.000000 35 H 2.822195 7.099961 4.713787 3.478326 0.000000 36 H 7.829356 8.731975 8.488235 5.171441 5.219357 37 H 9.082503 8.325779 9.186879 5.558693 6.815446 38 H 10.966885 9.046339 10.806838 6.942793 8.936768 39 H 9.374279 7.323916 9.421122 4.961526 8.060667 40 H 7.073763 6.435752 7.515788 2.703033 5.604241 41 H 3.371248 5.057615 4.094049 3.176230 4.531426 42 H 3.392061 7.729943 4.620948 6.934222 6.071508 43 H 2.137773 7.851813 3.940331 6.552803 4.572822 44 H 2.797357 5.163322 2.684257 3.641853 2.564916 45 H 4.096417 4.613591 3.793029 2.552823 3.055635 46 H 4.260104 7.310224 6.158652 2.615573 3.063796 47 H 4.433334 8.529888 6.745864 3.862378 2.517328 48 H 3.079621 7.765000 5.621526 3.717259 2.482363 36 37 38 39 40 36 H 0.000000 37 H 2.324842 0.000000 38 H 4.726960 2.462524 0.000000 39 H 6.304211 4.963924 4.307898 0.000000 40 H 4.757363 4.302272 4.962781 2.477741 0.000000 41 H 8.185447 8.732005 9.991585 7.243197 5.377428 42 H 11.087161 12.184163 13.834834 11.494565 9.442835 43 H 9.714938 11.114610 13.068620 11.478512 9.188227 44 H 5.965976 7.011602 8.965297 8.253394 6.074674 45 H 4.771310 5.428339 7.243981 6.627373 4.575201 46 H 5.813989 6.860846 8.424719 6.308654 3.967747 47 H 5.432685 7.011833 8.900464 7.515361 5.117015 48 H 6.732075 8.111633 9.907423 8.018041 5.634606 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465626 5.956985 4.509841 0.000000 45 H 4.539660 7.164248 6.067672 1.773165 0.000000 46 H 3.523836 6.455144 6.092754 4.758795 4.400552 47 H 4.916975 6.925707 6.014404 4.911379 4.844924 48 H 3.563085 5.188411 4.586175 4.420201 4.745670 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327057 0.0737501 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8659470610 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8115406138 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.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 2.89D-15 for 200. 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 2.89D-15 for 2549. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 2199 1152. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000238 -0.000003023 -0.000001905 2 9 -0.000000404 -0.000001627 -0.000000972 3 9 0.000002218 0.000002614 0.000001223 4 8 0.000000637 0.000000784 0.000000177 5 7 -0.000002010 0.000001040 0.000000655 6 7 -0.000002070 0.000001367 0.000001284 7 7 -0.000002974 0.000002217 0.000001701 8 7 0.000000259 -0.000000864 -0.000000579 9 7 0.000000080 0.000001999 0.000001185 10 6 -0.000002696 0.000002120 0.000002224 11 6 -0.000002563 0.000001020 0.000001216 12 6 -0.000001464 -0.000000511 -0.000000047 13 6 0.000000212 -0.000000048 -0.000000218 14 6 0.000000729 -0.000001350 -0.000000909 15 6 0.000002318 -0.000001027 -0.000001040 16 6 0.000000411 -0.000001700 -0.000001120 17 6 -0.000000383 -0.000002508 -0.000001646 18 6 0.000000143 -0.000001434 -0.000000857 19 6 0.000000267 0.000001317 0.000001005 20 6 0.000000026 -0.000000672 -0.000000381 21 6 -0.000000699 -0.000001010 -0.000000703 22 6 -0.000000552 -0.000000421 -0.000000140 23 6 -0.000000109 0.000000784 0.000000454 24 6 0.000000753 0.000001106 0.000000468 25 6 0.000000727 0.000000381 0.000000150 26 6 0.000000469 0.000000187 0.000000061 27 6 0.000001248 0.000001261 0.000000552 28 6 0.000001282 0.000001589 0.000000941 29 6 0.000001187 0.000000875 0.000000260 30 6 0.000000517 -0.000000237 -0.000000235 31 6 0.000000016 -0.000000532 -0.000000233 32 1 -0.000002929 0.000003092 0.000002488 33 1 -0.000002234 0.000000689 0.000000924 34 1 0.000000600 0.000000339 0.000000344 35 1 0.000000330 -0.000001971 -0.000001340 36 1 -0.000000654 -0.000003166 -0.000001833 37 1 -0.000001305 -0.000001858 -0.000000961 38 1 -0.000001219 -0.000000672 -0.000000213 39 1 0.000001377 0.000001910 0.000001001 40 1 0.000001316 0.000000706 0.000000207 41 1 0.000001440 0.000001849 0.000000907 42 1 0.000001351 0.000001143 0.000000502 43 1 0.000000131 -0.000000814 -0.000000551 44 1 -0.000001848 -0.000001009 -0.000000400 45 1 -0.000001711 -0.000000563 -0.000000052 46 1 0.000002706 -0.000000437 -0.000000768 47 1 0.000002712 -0.000001967 -0.000001737 48 1 0.000002601 -0.000000967 -0.000001088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003166 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000243 RMS 0.000000052 Search for a local minimum. Step number 109 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 109 DE= -1.27D-11 DEPred=-1.12D-11 R= 1.13D+00 Trust test= 1.13D+00 RLast= 8.20D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00238 0.00304 0.00330 0.00478 0.00689 Eigenvalues --- 0.00892 0.00971 0.01517 0.01634 0.01660 Eigenvalues --- 0.01813 0.01906 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02158 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02240 0.02243 0.02290 0.02331 0.02436 Eigenvalues --- 0.02494 0.02664 0.03030 0.03425 0.04687 Eigenvalues --- 0.04813 0.04905 0.05275 0.05539 0.05569 Eigenvalues --- 0.05640 0.06093 0.06269 0.06739 0.07266 Eigenvalues --- 0.07405 0.08462 0.08557 0.09368 0.12790 Eigenvalues --- 0.15302 0.15702 0.15851 0.15930 0.15991 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16024 Eigenvalues --- 0.16051 0.16110 0.16202 0.17151 0.18636 Eigenvalues --- 0.19380 0.20805 0.21400 0.22013 0.22187 Eigenvalues --- 0.22664 0.22993 0.23436 0.23813 0.24023 Eigenvalues --- 0.24461 0.24759 0.24962 0.24990 0.25109 Eigenvalues --- 0.25282 0.25449 0.25838 0.26081 0.27898 Eigenvalues --- 0.28169 0.29359 0.29904 0.30361 0.30856 Eigenvalues --- 0.31975 0.33837 0.34385 0.34468 0.34597 Eigenvalues --- 0.34619 0.34866 0.34921 0.34997 0.35307 Eigenvalues --- 0.35369 0.35393 0.35422 0.35432 0.35464 Eigenvalues --- 0.35661 0.35925 0.36123 0.36818 0.37188 Eigenvalues --- 0.41043 0.41487 0.42305 0.42600 0.42965 Eigenvalues --- 0.43116 0.44142 0.45382 0.46402 0.46628 Eigenvalues --- 0.46842 0.47014 0.47295 0.47423 0.47855 Eigenvalues --- 0.48470 0.48968 0.49413 0.51959 0.52629 Eigenvalues --- 0.53988 0.54316 0.55270 0.56274 0.59576 Eigenvalues --- 0.64035 0.67525 1.25933 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-3.77781872D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.38022271D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002235 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 0.00000 0.00000 0.00000 0.00000 3.27922 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R4 2.54428 0.00000 0.00000 0.00000 0.00000 2.54429 R5 2.65515 0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.84976 0.00000 0.00000 0.00000 0.00000 1.84976 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54119 -0.00000 0.00000 -0.00000 -0.00000 2.54119 R9 2.72580 0.00000 0.00000 0.00000 0.00000 2.72580 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49830 -0.00000 0.00000 -0.00000 -0.00000 2.49830 R13 2.46475 -0.00000 0.00000 -0.00000 -0.00000 2.46475 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06555 0.00000 0.00000 -0.00000 -0.00000 2.06555 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70029 0.00000 0.00000 0.00000 0.00000 2.70029 R33 2.65167 -0.00000 0.00000 -0.00000 -0.00000 2.65167 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65140 -0.00000 0.00000 -0.00000 -0.00000 2.65140 R38 2.05055 -0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64971 0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 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 1.56443 -0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85047 0.00000 0.00000 0.00000 0.00000 1.85047 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11243 0.00000 0.00000 0.00000 0.00000 2.11243 A5 2.25108 -0.00000 0.00000 -0.00000 -0.00000 2.25108 A6 1.78642 -0.00000 0.00000 -0.00000 -0.00000 1.78642 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96125 0.00000 0.00000 -0.00000 -0.00000 1.96125 A9 2.01067 -0.00000 0.00000 -0.00000 -0.00000 2.01067 A10 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15103 0.00000 0.00000 -0.00000 -0.00000 2.15103 A12 1.92756 -0.00000 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 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90267 -0.00000 0.00000 -0.00000 -0.00000 1.90267 A17 1.86640 -0.00000 0.00000 0.00000 0.00000 1.86640 A18 1.93475 -0.00000 0.00000 -0.00000 -0.00000 1.93475 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89779 0.00000 0.00000 0.00000 0.00000 1.89779 A21 1.91674 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.243281D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995441 7.984300 6.706314 2 9 0 -2.014303 10.796735 2.824211 3 9 0 2.463737 9.476360 0.054278 4 8 0 1.049215 8.394196 4.507367 5 7 0 1.083034 11.160037 5.095511 6 7 0 2.108695 10.875575 5.924545 7 7 0 2.700856 12.490051 4.453928 8 7 0 -0.529431 7.361497 6.476603 9 7 0 3.814985 4.264227 11.912593 10 6 0 3.051100 11.699992 5.501661 11 6 0 1.454064 12.114999 4.224474 12 6 0 -0.144469 10.404108 5.144607 13 6 0 -0.084089 9.167661 4.204842 14 6 0 -1.387653 8.322018 4.372604 15 6 0 -1.376624 7.099754 3.447387 16 6 0 -1.519682 7.874237 5.800089 17 6 0 -2.201415 7.296721 8.061960 18 6 0 -0.888168 7.035721 7.764634 19 6 0 3.016085 4.736451 11.211059 20 6 0 0.111762 6.450623 8.664182 21 6 0 -0.089853 6.417310 10.052425 22 6 0 0.857272 5.852854 10.892012 23 6 0 2.034527 5.316018 10.349379 24 6 0 2.251847 5.351023 8.964597 25 6 0 1.295143 5.914787 8.134201 26 6 0 0.062858 9.644521 2.768860 27 6 0 1.203649 9.323510 2.033388 28 6 0 1.350570 9.800495 0.738770 29 6 0 0.394178 10.599686 0.128428 30 6 0 -0.749345 10.926288 0.851621 31 6 0 -0.894016 10.448221 2.145030 32 1 0 4.024363 11.736137 5.972252 33 1 0 0.792780 12.501747 3.462264 34 1 0 0.850016 7.941964 5.352326 35 1 0 -2.242498 8.956742 4.125402 36 1 0 -2.739546 7.104414 8.979630 37 1 0 -0.985671 6.851880 10.484657 38 1 0 0.697493 5.832424 11.965097 39 1 0 3.163809 4.934626 8.549071 40 1 0 1.454552 5.937032 7.061514 41 1 0 1.972608 8.706131 2.481041 42 1 0 0.543387 10.955660 -0.885227 43 1 0 -1.529823 11.547839 0.425535 44 1 0 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6.302311 9.520370 4.940260 5.874745 18 C 2.541740 6.310403 8.754518 4.026002 5.293377 19 C 8.184113 11.505263 12.134480 7.885884 9.077394 20 C 3.979965 7.583806 9.424294 4.683524 5.988101 21 C 4.700463 8.667754 10.762972 5.996100 6.959894 22 C 6.075074 9.888241 11.539801 6.874514 7.862352 23 C 6.759603 10.151820 11.112236 6.676460 7.915872 24 C 6.290311 9.249874 9.821257 5.529387 7.076764 25 C 4.973012 7.936110 8.907052 4.400212 6.065581 26 C 5.254814 2.375976 3.627872 2.357673 2.958184 27 C 6.423557 3.626432 2.351183 2.647272 3.572670 28 C 7.602497 4.082148 1.346378 4.033710 4.571775 29 C 7.848461 3.620339 2.355936 4.946551 5.045832 30 C 6.926592 2.346916 3.614131 4.796957 4.628483 31 C 5.593943 1.355652 4.073115 3.684536 3.622257 32 H 7.993296 6.874455 6.524153 4.708074 3.122816 33 H 6.729176 3.345728 4.853806 4.246172 2.133525 34 H 4.077084 4.769214 5.746980 0.978850 3.236702 35 H 2.858964 2.265115 6.244414 3.361210 4.105458 36 H 2.451050 7.214457 10.600104 6.001615 6.793127 37 H 4.426898 8.677696 11.295093 6.499807 7.202962 38 H 6.776660 10.749606 12.580362 7.893295 8.701914 39 H 7.115661 9.692843 9.658104 5.724989 7.417038 40 H 4.911202 7.321503 7.914965 3.567298 5.593118 41 H 6.561667 4.514848 2.592999 2.248545 3.694380 42 H 8.887282 4.508544 2.599758 5.991413 6.008511 43 H 7.368516 2.559790 4.514131 5.766997 5.365266 44 H 4.108702 2.313054 6.128133 3.364916 2.072395 45 H 3.472749 3.844695 6.735620 2.717705 2.046492 46 H 4.221844 4.646605 5.538223 2.604087 5.144198 47 H 3.518548 4.379306 6.626877 3.933269 5.938441 48 H 4.646069 3.475186 4.927560 3.337889 5.216113 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428682 6.389683 0.000000 9 N 9.081743 11.159621 7.616889 0.000000 10 C 1.321598 1.358164 5.709050 9.847546 0.000000 11 C 2.203397 1.322046 5.621577 11.239027 2.086615 12 C 2.430501 3.595007 3.343635 9.958968 3.466766 13 C 3.268433 4.342378 2.936232 9.932566 4.233657 14 C 4.599307 5.839094 2.466974 10.019208 5.691046 15 C 5.704436 6.833321 3.156327 10.327281 6.707233 16 C 4.710482 6.397721 1.304290 8.879951 5.968041 17 C 5.996147 8.001302 2.305012 7.760184 7.316614 18 C 5.206879 7.320628 1.376171 6.856120 6.511091 19 C 8.152265 10.289632 6.471215 1.163350 9.004963 20 C 5.574365 7.804123 2.454857 5.389467 6.796846 21 C 6.461357 8.718338 3.724408 4.831537 7.647337 22 C 7.174225 9.428686 4.867729 3.509043 8.249714 23 C 7.105866 9.309517 5.075062 2.592283 8.080156 24 C 6.307383 8.456564 4.238823 3.509302 7.275998 25 C 5.491253 7.665151 2.858263 4.832204 6.594107 26 C 3.957183 4.230311 4.394356 11.253171 4.541229 27 C 4.285921 4.257655 5.157056 11.402373 4.592348 28 C 5.350030 4.781149 6.511977 12.711330 5.402317 29 C 6.050674 5.253969 7.185976 13.809652 6.094386 30 C 5.822845 5.227414 6.663072 13.695301 6.055153 31 C 4.845992 4.735313 5.331352 12.482858 5.328963 32 H 2.100625 2.150666 6.334737 9.547823 1.081667 33 H 3.230928 2.150416 6.103823 12.181893 3.146738 34 H 3.243112 4.991776 1.871848 8.084175 4.357734 35 H 5.084458 6.085142 3.317763 10.924886 6.118961 36 H 6.860076 8.892977 3.349006 7.722098 8.169895 37 H 6.823477 9.041524 4.066001 5.637485 8.039276 38 H 7.994568 10.234995 5.828119 3.490093 9.041229 39 H 6.579991 8.606334 4.881070 3.490951 7.420889 40 H 5.109775 7.162042 2.511455 5.648263 6.180115 41 H 4.072189 4.329050 4.902321 10.586738 4.387538 42 H 6.987818 5.959497 8.262293 14.807525 6.901811 43 H 6.627961 5.917293 7.425744 14.614050 6.839229 44 H 3.262678 3.967535 4.052631 10.891570 4.125049 45 H 2.527356 4.201094 2.745521 9.134497 3.762619 46 H 5.591149 6.853133 2.959125 9.580186 6.575817 47 H 6.617722 7.836890 3.472848 10.541528 7.685004 48 H 6.028958 6.810028 4.157514 11.270936 6.880144 11 12 13 14 15 11 C 0.000000 12 C 2.515770 0.000000 13 C 3.324621 1.554222 0.000000 14 C 4.741730 2.544915 1.562861 0.000000 15 C 5.811140 3.913760 2.553551 1.532996 0.000000 16 C 5.413852 2.953154 2.505731 1.501884 2.481028 17 C 7.162725 4.732634 4.781301 3.914689 4.691840 18 C 6.619505 4.331704 4.226563 3.661955 4.345263 19 C 10.280820 8.883315 8.850638 8.888963 9.227985 20 C 7.321061 5.299350 5.225550 4.916097 5.463664 21 C 8.295321 6.323308 6.462097 6.129646 6.763730 22 C 9.166607 7.399329 7.522789 7.323874 7.871944 23 C 9.169381 7.597785 7.555066 7.514598 7.902858 24 C 8.297988 6.772616 6.532886 6.569564 6.831067 25 C 7.331702 5.582487 5.284253 5.209776 5.523469 26 C 3.187088 2.502825 1.520208 2.534756 3.001391 27 C 3.557524 3.558764 2.529382 3.631772 3.688129 28 C 4.185425 4.691577 3.804258 4.784194 4.697680 29 C 4.494121 5.048806 4.347020 5.135730 5.138166 30 C 4.200498 4.366724 3.844402 4.425718 4.666245 31 C 3.551861 3.092123 2.557076 3.118734 3.625090 32 H 3.131246 4.454038 5.157537 6.595832 7.552593 33 H 1.080664 2.847596 3.526535 4.801369 5.821346 34 H 4.364761 2.663512 1.921355 2.472136 3.048941 35 H 4.863021 2.745063 2.170144 1.093044 2.158205 36 H 8.081079 5.685931 5.840123 4.953268 5.697657 37 H 8.534789 6.468546 6.753649 6.299213 7.052479 38 H 9.998019 8.253986 8.482702 8.257836 8.857735 39 H 8.554714 7.242259 6.880390 7.045077 7.164531 40 H 6.798241 5.117242 4.578751 4.582196 4.735969 41 H 3.863784 3.802594 2.722958 3.875165 3.838180 42 H 5.318124 6.093952 5.431341 6.189489 6.109500 43 H 4.863865 5.049452 4.694523 5.099557 5.379639 44 H 2.727859 1.090508 2.193505 2.811134 4.225805 45 H 3.309892 1.091115 2.181703 2.753218 4.188193 46 H 5.988429 4.210902 2.772399 2.166508 1.092399 47 H 6.772871 4.711506 3.507575 2.172276 1.092945 48 H 5.768977 4.233586 2.815853 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726415 6.610152 5.692775 0.000000 20 C 3.590448 2.535614 1.466761 4.226117 0.000000 21 C 4.716927 3.032162 2.500745 3.716796 1.403202 22 C 5.971899 4.410160 3.771767 2.451249 2.424116 23 C 6.314501 5.205638 4.263851 1.428932 2.797185 24 C 5.532192 4.942877 3.760028 2.451194 2.424733 25 C 4.148585 3.760435 2.481918 3.717146 1.402993 26 C 3.850544 6.217395 5.715597 10.202031 6.705087 27 C 4.868775 7.214292 6.515893 10.419006 7.308429 28 C 6.129093 8.515550 7.875195 11.751057 8.693011 29 C 6.577133 8.977060 8.523960 12.809240 9.494924 30 C 5.864791 8.201905 7.933822 12.641618 9.044844 31 C 4.514012 6.830175 6.574582 11.406406 7.713087 32 H 6.758724 7.926891 7.031323 8.800985 7.105743 33 H 5.676862 7.564040 7.156355 11.193156 8.008735 34 H 2.412581 4.131547 3.108342 7.020821 3.706415 35 H 2.121051 4.272452 4.332268 9.781109 5.694181 36 H 3.491443 1.081058 2.215521 6.611643 2.942262 37 H 4.824475 2.746885 2.727972 4.584403 2.163214 38 H 6.862374 5.077628 4.648240 2.673125 3.409001 39 H 6.175217 5.882380 4.631248 2.673439 3.409764 40 H 3.766965 4.026876 2.681386 4.593311 2.152999 41 H 4.889194 7.110243 6.236238 9.646783 6.839685 42 H 7.644925 10.048578 9.603924 13.824360 10.567538 43 H 6.510091 8.765730 8.639057 13.542076 9.826073 44 H 3.359273 5.080054 4.953180 9.799767 6.063413 45 H 2.559117 3.872547 3.486211 8.044695 4.415629 46 H 2.756283 4.797754 4.168789 8.517900 5.050188 47 H 2.702932 4.532669 4.420977 9.432967 5.596821 48 H 3.435156 5.726840 5.396878 10.189244 6.502772 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411227 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967969 8.999635 8.949172 7.849392 6.649536 27 C 8.626941 9.520538 9.268552 8.057359 6.989112 28 C 10.013238 10.904840 10.627424 9.395442 8.354292 29 C 10.780179 11.772918 11.622208 10.444007 9.319464 30 C 10.267454 11.363556 11.376840 10.291313 9.073646 31 C 8.911891 10.034645 10.110747 9.076584 7.823976 32 H 7.865399 8.297441 8.021011 7.270875 6.783125 33 H 9.012749 9.970611 10.030403 9.139879 8.091193 34 H 5.029797 5.920520 5.767946 4.661181 3.470795 35 H 6.797955 8.064100 8.383657 7.524504 6.151330 36 H 2.940046 4.261538 5.278858 5.290426 4.290533 37 H 1.085433 2.135516 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144950 1.084695 41 H 8.174246 8.951513 8.567814 7.305561 6.341039 42 H 11.858745 12.839023 12.658808 11.460795 10.359808 43 H 11.003311 12.152292 12.248382 11.207905 9.956668 44 H 7.008975 8.164314 8.484996 7.726788 6.498046 45 H 5.334370 6.431905 6.740067 6.042513 4.861870 46 H 6.414693 7.393624 7.255636 6.089187 4.861864 47 H 6.811108 7.960427 8.092334 7.110061 5.798241 48 H 7.818068 8.910432 8.888889 7.764417 6.488259 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507277 5.412194 6.187505 6.972807 7.047341 33 H 3.029412 3.508801 3.876250 3.858908 3.416969 34 H 3.192587 3.612350 4.998959 5.878807 5.632094 35 H 2.761867 4.048083 5.009125 5.062324 4.101983 36 H 7.271814 8.289961 9.586953 10.019028 9.199574 37 H 8.272351 9.073369 10.446754 11.099618 10.461933 38 H 9.975250 10.539579 11.924869 12.764228 12.310570 39 H 8.075262 8.096830 9.378983 10.520028 10.510163 40 H 5.840305 6.067392 7.410415 8.422139 8.265145 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383488 2.165420 1.084906 44 H 2.739429 3.977595 4.907963 4.960370 4.030944 45 H 3.453173 4.465096 5.683943 6.108618 5.413809 46 H 3.330035 3.685495 4.786084 5.491238 5.257727 47 H 4.009207 4.748959 5.679613 6.002466 5.433546 48 H 2.665092 3.207628 3.966945 4.283534 3.885936 31 32 33 34 35 31 C 0.000000 32 H 6.363710 0.000000 33 H 2.966033 4.162851 0.000000 34 H 4.428285 4.985633 4.936317 0.000000 35 H 2.822195 7.099960 4.713780 3.478327 0.000000 36 H 7.829353 8.731990 8.488219 5.171439 5.219359 37 H 9.082480 8.325756 9.186833 5.558674 6.815437 38 H 10.966868 9.046330 10.806809 6.942778 8.936763 39 H 9.374296 7.324009 9.421184 4.961543 8.060672 40 H 7.073783 6.435840 7.515852 2.703062 5.604247 41 H 3.371248 5.057587 4.094079 3.176230 4.531429 42 H 3.392062 7.729900 4.620958 6.934223 6.071510 43 H 2.137773 7.851784 3.940323 6.552803 4.572822 44 H 2.797357 5.163323 2.684245 3.641853 2.564911 45 H 4.096417 4.613598 3.793023 2.552826 3.055641 46 H 4.260106 7.310224 6.158669 2.615570 3.063796 47 H 4.433334 8.529888 6.745868 3.862378 2.517328 48 H 3.079621 7.764989 5.621536 3.717255 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324857 0.000000 38 H 4.726966 2.462526 0.000000 39 H 6.304202 4.963924 4.307898 0.000000 40 H 4.757353 4.302272 4.962781 2.477742 0.000000 41 H 8.185447 8.731983 9.991567 7.243217 5.377455 42 H 11.087161 12.184141 13.834815 11.494583 9.442857 43 H 9.714936 11.114588 13.068603 11.478528 9.188246 44 H 5.965963 7.011562 8.965269 8.253421 6.074705 45 H 4.771304 5.428300 7.243953 6.627402 4.575239 46 H 5.813992 6.860850 8.424721 6.308639 3.967728 47 H 5.432694 7.011850 8.900476 7.515343 5.116991 48 H 6.732080 8.111634 9.907422 8.018031 5.634595 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465624 5.956984 4.509841 0.000000 45 H 4.539656 7.164245 6.067673 1.773165 0.000000 46 H 3.523845 6.455151 6.092757 4.758792 4.400553 47 H 4.916981 6.925712 6.014405 4.911374 4.844928 48 H 3.563089 5.188418 4.586177 4.420197 4.745672 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327058 0.0737501 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8660592122 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8116527389 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" 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 3.33D-15 for 1730. Iteration 1 A*A^-1 deviation from orthogonality is 3.41D-15 for 1327 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1879. Iteration 1 A^-1*A deviation from orthogonality is 3.06D-15 for 2789 2670. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 A.U. after 3 cycles NFock= 3 Conv=0.81D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000263 -0.000002993 -0.000001847 2 9 -0.000000511 -0.000001579 -0.000000921 3 9 0.000002128 0.000002617 0.000001290 4 8 0.000000661 0.000000732 0.000000426 5 7 -0.000002104 0.000000590 0.000000924 6 7 -0.000002307 0.000001520 0.000001277 7 7 -0.000002690 0.000002175 0.000001916 8 7 0.000000377 -0.000000849 -0.000000699 9 7 0.000000077 0.000001999 0.000001191 10 6 -0.000002736 0.000002318 0.000001907 11 6 -0.000002382 0.000001068 0.000001150 12 6 -0.000001362 -0.000000304 0.000000013 13 6 0.000000005 -0.000000174 -0.000000123 14 6 0.000000820 -0.000001219 -0.000000992 15 6 0.000002264 -0.000001184 -0.000001166 16 6 0.000000482 -0.000001718 -0.000001055 17 6 -0.000000333 -0.000002572 -0.000001534 18 6 0.000000034 -0.000001386 -0.000000895 19 6 0.000000304 0.000001292 0.000001058 20 6 0.000000022 -0.000000662 -0.000000497 21 6 -0.000000700 -0.000001093 -0.000000555 22 6 -0.000000848 -0.000000306 -0.000000086 23 6 0.000000082 0.000000704 0.000000347 24 6 0.000000806 0.000001116 0.000000450 25 6 0.000000727 0.000000477 0.000000127 26 6 0.000000525 0.000000152 0.000000006 27 6 0.000001145 0.000001242 0.000000637 28 6 0.000001455 0.000001601 0.000000705 29 6 0.000001129 0.000000854 0.000000345 30 6 0.000000418 -0.000000221 -0.000000174 31 6 0.000000182 -0.000000531 -0.000000425 32 1 -0.000003016 0.000003055 0.000002482 33 1 -0.000002316 0.000000722 0.000000809 34 1 0.000000551 0.000000478 0.000000150 35 1 0.000000364 -0.000001979 -0.000001322 36 1 -0.000000735 -0.000003125 -0.000001894 37 1 -0.000001287 -0.000001923 -0.000000956 38 1 -0.000001228 -0.000000709 -0.000000186 39 1 0.000001410 0.000001941 0.000000990 40 1 0.000001353 0.000000708 0.000000237 41 1 0.000001463 0.000001842 0.000000913 42 1 0.000001368 0.000001140 0.000000478 43 1 0.000000161 -0.000000818 -0.000000546 44 1 -0.000001838 -0.000001021 -0.000000291 45 1 -0.000001700 -0.000000656 -0.000000122 46 1 0.000002717 -0.000000427 -0.000000755 47 1 0.000002731 -0.000001927 -0.000001713 48 1 0.000002596 -0.000000964 -0.000001073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003125 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000220 RMS 0.000000039 Search for a local minimum. Step number 110 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 110 DE= 2.59D-11 DEPred=-1.24D-11 R=-2.08D+00 Trust test=-2.08D+00 RLast= 7.50D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00223 0.00275 0.00316 0.00431 0.00792 Eigenvalues --- 0.00887 0.00973 0.01525 0.01633 0.01658 Eigenvalues --- 0.01813 0.01905 0.02049 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02291 0.02333 0.02442 Eigenvalues --- 0.02494 0.02635 0.03030 0.03425 0.04684 Eigenvalues --- 0.04815 0.04897 0.05277 0.05547 0.05584 Eigenvalues --- 0.05641 0.06102 0.06244 0.06775 0.07362 Eigenvalues --- 0.07416 0.08474 0.08571 0.09379 0.12809 Eigenvalues --- 0.15387 0.15731 0.15857 0.15951 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16024 Eigenvalues --- 0.16057 0.16110 0.16220 0.17219 0.18629 Eigenvalues --- 0.19483 0.20725 0.21503 0.22022 0.22161 Eigenvalues --- 0.22615 0.22993 0.23461 0.23804 0.24047 Eigenvalues --- 0.24462 0.24758 0.24964 0.24994 0.25109 Eigenvalues --- 0.25292 0.25460 0.25847 0.26100 0.27998 Eigenvalues --- 0.28172 0.29367 0.29911 0.30356 0.30857 Eigenvalues --- 0.32024 0.33839 0.34397 0.34466 0.34609 Eigenvalues --- 0.34622 0.34867 0.34937 0.35002 0.35308 Eigenvalues --- 0.35370 0.35392 0.35419 0.35432 0.35467 Eigenvalues --- 0.35660 0.35925 0.36142 0.36833 0.37187 Eigenvalues --- 0.41361 0.41510 0.42296 0.42598 0.42936 Eigenvalues --- 0.43247 0.44241 0.45383 0.46346 0.46635 Eigenvalues --- 0.46846 0.46994 0.47302 0.47440 0.47856 Eigenvalues --- 0.48503 0.48984 0.49390 0.51974 0.52658 Eigenvalues --- 0.54154 0.54326 0.55195 0.56279 0.59574 Eigenvalues --- 0.64281 0.67656 1.26046 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-3.46271344D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22817105D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003318 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 0.00000 0.00000 -0.00000 -0.00000 3.27922 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R4 2.54429 0.00000 0.00000 -0.00000 -0.00000 2.54428 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.84976 -0.00000 0.00000 -0.00000 -0.00000 1.84976 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54119 0.00000 0.00000 0.00000 0.00000 2.54119 R9 2.72580 -0.00000 0.00000 -0.00000 -0.00000 2.72580 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49830 0.00000 0.00000 0.00000 0.00000 2.49830 R13 2.46475 -0.00000 0.00000 0.00000 0.00000 2.46475 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19841 -0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 -0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70029 0.00000 0.00000 0.00000 0.00000 2.70029 R33 2.65167 0.00000 0.00000 0.00000 0.00000 2.65167 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65140 0.00000 0.00000 0.00000 0.00000 2.65140 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64971 0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 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 1.56443 -0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85047 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 -3.13811 D30 0.94447 -0.00000 0.00000 -0.00001 -0.00001 0.94446 D31 3.06676 -0.00000 0.00000 -0.00001 -0.00001 3.06675 D32 -1.10333 -0.00000 0.00000 -0.00001 -0.00001 -1.10334 D33 3.06534 -0.00000 0.00000 -0.00001 -0.00001 3.06533 D34 -1.09556 -0.00000 0.00000 -0.00001 -0.00001 -1.09556 D35 1.01754 -0.00000 0.00000 -0.00001 -0.00001 1.01753 D36 -1.11964 -0.00000 0.00000 -0.00001 -0.00001 -1.11965 D37 1.00265 0.00000 0.00000 -0.00001 -0.00001 1.00264 D38 3.11574 -0.00000 0.00000 -0.00001 -0.00001 3.11573 D39 -1.04046 0.00000 0.00000 -0.00000 -0.00000 -1.04046 D40 1.07889 -0.00000 0.00000 -0.00000 -0.00000 1.07888 D41 -3.13813 0.00000 0.00000 -0.00000 -0.00000 -3.13813 D42 3.12861 0.00000 0.00000 -0.00000 -0.00000 3.12861 D43 -1.03522 -0.00000 0.00000 0.00000 0.00000 -1.03522 D44 1.03095 0.00000 0.00000 -0.00000 -0.00000 1.03095 D45 1.03260 -0.00000 0.00000 -0.00000 -0.00000 1.03260 D46 -3.13124 -0.00000 0.00000 -0.00000 -0.00000 -3.13124 D47 -1.06506 -0.00000 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0.00000 -0.00000 -0.00000 0.03241 D103 0.00100 -0.00000 0.00000 0.00000 0.00000 0.00100 D104 3.13693 0.00000 0.00000 0.00000 0.00000 3.13693 D105 -0.02773 0.00000 0.00000 0.00000 0.00000 -0.02773 D106 3.10241 0.00000 0.00000 0.00000 0.00000 3.10241 D107 -3.13141 0.00000 0.00000 -0.00000 -0.00000 -3.13142 D108 -0.00128 0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.13922 0.00000 0.00000 0.00000 0.00000 3.13922 D110 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D111 0.00334 -0.00000 0.00000 0.00000 0.00000 0.00334 D112 -3.13584 -0.00000 0.00000 -0.00000 -0.00000 -3.13584 D113 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D114 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D115 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 D116 3.14016 0.00000 0.00000 -0.00000 -0.00000 3.14016 D117 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D120 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D121 3.13079 0.00000 0.00000 0.00000 0.00000 3.13079 D122 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000192 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.853621D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995443 7.984297 6.706313 2 9 0 -2.014303 10.796750 2.824214 3 9 0 2.463711 9.476333 0.054257 4 8 0 1.049213 8.394202 4.507363 5 7 0 1.083047 11.160030 5.095515 6 7 0 2.108688 10.875573 5.924575 7 7 0 2.700896 12.490015 4.453939 8 7 0 -0.529430 7.361507 6.476604 9 7 0 3.814991 4.264246 11.912597 10 6 0 3.051110 11.699972 5.501694 11 6 0 1.454103 12.114972 4.224468 12 6 0 -0.144465 10.404115 5.144604 13 6 0 -0.084092 9.167667 4.204839 14 6 0 -1.387655 8.322027 4.372605 15 6 0 -1.376634 7.099762 3.447387 16 6 0 -1.519682 7.874245 5.800091 17 6 0 -2.201417 7.296715 8.061957 18 6 0 -0.888168 7.035723 7.764633 19 6 0 3.016092 4.736466 11.211062 20 6 0 0.111764 6.450628 8.664182 21 6 0 -0.089876 6.417265 10.052420 22 6 0 0.857250 5.852814 10.892008 23 6 0 2.034532 5.316029 10.349380 24 6 0 2.251876 5.351084 8.964604 25 6 0 1.295170 5.914843 8.134207 26 6 0 0.062852 9.644523 2.768855 27 6 0 1.203636 9.323501 2.033377 28 6 0 1.350551 9.800479 0.738755 29 6 0 0.394160 10.599675 0.128417 30 6 0 -0.749355 10.926288 0.851616 31 6 0 -0.894021 10.448227 2.145028 32 1 0 4.024364 11.736115 5.972304 33 1 0 0.792839 12.501712 3.462237 34 1 0 0.850013 7.941973 5.352323 35 1 0 -2.242500 8.956753 4.125406 36 1 0 -2.739551 7.104405 8.979624 37 1 0 -0.985716 6.851792 10.484650 38 1 0 0.697451 5.832344 11.965089 39 1 0 3.163860 4.934727 8.549082 40 1 0 1.454599 5.937124 7.061524 41 1 0 1.972593 8.706119 2.481028 42 1 0 0.543366 10.955643 -0.885240 43 1 0 -1.529832 11.547843 0.425533 44 1 0 -0.974918 11.057103 4.874119 45 1 0 -0.276428 10.078957 6.177750 46 1 0 -0.498377 6.482910 3.651085 47 1 0 -2.273736 6.494767 3.601393 48 1 0 -1.346484 7.412756 2.400484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893181 0.000000 3 F 8.733749 5.428514 0.000000 4 O 4.621974 4.241504 4.796037 0.000000 5 N 5.414243 3.858024 5.491389 2.827874 0.000000 6 N 5.918002 5.159215 6.045208 3.047652 1.349147 7 N 7.604141 5.268420 5.338139 4.416628 2.190415 8 N 2.553793 5.229311 7.394452 2.726991 4.351582 9 N 9.344849 12.619548 13.023519 8.918719 10.074124 10 C 7.198483 5.800268 5.913051 3.990539 2.080815 11 C 6.559001 3.965887 5.037100 3.753412 1.344739 12 C 4.052472 3.005772 5.794393 2.422952 1.442429 13 C 4.016678 2.878497 4.879949 1.405044 2.474879 14 C 2.853986 2.985709 5.900303 2.441658 3.831609 15 C 3.744802 3.802984 5.648864 2.946838 5.025149 16 C 1.735287 4.200182 7.172776 2.922451 4.250530 17 C 1.714940 6.302317 9.520368 4.940263 5.874749 18 C 2.541740 6.310407 8.754517 4.026005 5.293372 19 C 8.184114 11.505265 12.134487 7.885887 9.077375 20 C 3.979966 7.583809 9.424296 4.683527 5.988091 21 C 4.700462 8.667771 10.762991 5.996120 6.959919 22 C 6.075073 9.888256 11.539820 6.874532 7.862369 23 C 6.759604 10.151822 11.112240 6.676463 7.915855 24 C 6.290315 9.249862 9.821244 5.529372 7.076713 25 C 4.973016 7.936098 8.907036 4.400194 6.065528 26 C 5.254816 2.375976 3.627872 2.357673 2.958193 27 C 6.423555 3.626432 2.351183 2.647273 3.572684 28 C 7.602495 4.082149 1.346377 4.033712 4.571793 29 C 7.848460 3.620339 2.355936 4.946552 5.045852 30 C 6.926594 2.346917 3.614131 4.796957 4.628500 31 C 5.593947 1.355652 4.073115 3.684536 3.622269 32 H 7.993285 6.874472 6.524226 4.708074 3.122816 33 H 6.729201 3.345746 4.853767 4.246134 2.133525 34 H 4.077084 4.769213 5.746980 0.978850 3.236687 35 H 2.858964 2.265119 6.244409 3.361209 4.105460 36 H 2.451048 7.214463 10.600102 6.001618 6.793133 37 H 4.426896 8.677728 11.295125 6.499840 7.203017 38 H 6.776658 10.749629 12.580391 7.893321 8.701951 39 H 7.115665 9.692821 9.658076 5.724961 7.416960 40 H 4.911209 7.321478 7.914929 3.567255 5.593030 41 H 6.561665 4.514848 2.592999 2.248546 3.694390 42 H 8.887280 4.508544 2.599758 5.991414 6.008533 43 H 7.368519 2.559790 4.514131 5.766998 5.365284 44 H 4.108722 2.313053 6.128137 3.364916 2.072396 45 H 3.472755 3.844690 6.735627 2.717704 2.046490 46 H 4.221838 4.646608 5.538205 2.604089 5.144193 47 H 3.518535 4.379312 6.626863 3.933271 5.938440 48 H 4.646061 3.475190 4.927547 3.337894 5.216116 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428663 6.389662 0.000000 9 N 9.081714 11.159573 7.616892 0.000000 10 C 1.321598 1.358164 5.709027 9.847498 0.000000 11 C 2.203397 1.322046 5.621562 11.238996 2.086615 12 C 2.430499 3.595007 3.343634 9.958967 3.466765 13 C 3.268443 4.342373 2.936232 9.932570 4.233662 14 C 4.599307 5.839092 2.466975 10.019212 5.691045 15 C 5.704443 6.833317 3.156330 10.327289 6.707236 16 C 4.710471 6.397714 1.304290 8.879954 5.968029 17 C 5.996134 8.001302 2.305012 7.760185 7.316601 18 C 5.206861 7.320613 1.376171 6.856121 6.511069 19 C 8.152236 10.289586 6.471217 1.163350 9.004917 20 C 5.574342 7.804098 2.454857 5.389468 6.796815 21 C 6.461369 8.718354 3.724414 4.831537 7.647346 22 C 7.174231 9.428690 4.867733 3.509043 8.249713 23 C 7.105837 9.309476 5.075064 2.592283 8.080112 24 C 6.307318 8.456480 4.238821 3.509303 7.275912 25 C 5.491186 7.665072 2.858259 4.832205 6.594025 26 C 3.957209 4.230320 4.394356 11.253176 4.541252 27 C 4.285962 4.257666 5.157054 11.402379 4.592385 28 C 5.350077 4.781174 6.511976 12.711337 5.402366 29 C 6.050716 5.254003 7.185975 13.809658 6.094435 30 C 5.822877 5.227447 6.663072 13.695305 6.055192 31 C 4.846015 4.735335 5.331353 12.482862 5.328990 32 H 2.100625 2.150666 6.334710 9.547762 1.081667 33 H 3.230928 2.150416 6.103812 12.181865 3.146738 34 H 3.243107 4.991748 1.871848 8.084181 4.357717 35 H 5.084458 6.085149 3.317763 10.924888 6.118964 36 H 6.860063 8.892980 3.349007 7.722102 8.169884 37 H 6.823520 9.041578 4.066010 5.637484 8.039320 38 H 7.994595 10.235025 5.828124 3.490092 9.041252 39 H 6.579899 8.606213 4.881066 3.490953 7.420769 40 H 5.109674 7.161923 2.511448 5.648264 6.179995 41 H 4.072232 4.329050 4.902319 10.586745 4.387571 42 H 6.987863 5.959536 8.262292 14.807531 6.901865 43 H 6.627989 5.917330 7.425744 14.614054 6.839268 44 H 3.262673 3.967542 4.052635 10.891571 4.125049 45 H 2.527345 4.201093 2.745516 9.134498 3.762612 46 H 5.591156 6.853118 2.959131 9.580198 6.575815 47 H 6.617724 7.836886 3.472849 10.541534 7.685004 48 H 6.028974 6.810031 4.157518 11.270947 6.880157 11 12 13 14 15 11 C 0.000000 12 C 2.515771 0.000000 13 C 3.324611 1.554222 0.000000 14 C 4.741727 2.544916 1.562860 0.000000 15 C 5.811132 3.913762 2.553552 1.532997 0.000000 16 C 5.413849 2.953156 2.505731 1.501884 2.481028 17 C 7.162733 4.732645 4.781306 3.914689 4.691834 18 C 6.619500 4.331710 4.226566 3.661956 4.345263 19 C 10.280791 8.883314 8.850641 8.888967 9.227993 20 C 7.321047 5.299353 5.225553 4.916098 5.463666 21 C 8.295346 6.323338 6.462117 6.129653 6.763727 22 C 9.166622 7.399353 7.522806 7.323881 7.871943 23 C 9.169355 7.597785 7.555070 7.514601 7.902864 24 C 8.297923 6.772590 6.532873 6.569562 6.831079 25 C 7.331638 5.582458 5.284237 5.209773 5.523482 26 C 3.187084 2.502827 1.520208 2.534755 3.001388 27 C 3.557516 3.558769 2.529382 3.631767 3.688120 28 C 4.185426 4.691584 3.804259 4.784189 4.697669 29 C 4.494133 5.048811 4.347020 5.135726 5.138158 30 C 4.200515 4.366727 3.844402 4.425717 4.666241 31 C 3.551872 3.092125 2.557076 3.118734 3.625089 32 H 3.131246 4.454037 5.157544 6.595831 7.552599 33 H 1.080664 2.847598 3.526517 4.801364 5.821331 34 H 4.364734 2.663508 1.921353 2.472135 3.048943 35 H 4.863028 2.745063 2.170143 1.093044 2.158205 36 H 8.081091 5.685942 5.840128 4.953267 5.697650 37 H 8.534850 6.468600 6.753683 6.299225 7.052473 38 H 9.998057 8.254024 8.482728 8.257845 8.857732 39 H 8.554617 7.242215 6.880365 7.045072 7.164548 40 H 6.798139 5.117187 4.578716 4.582190 4.735989 41 H 3.863767 3.802600 2.722959 3.875159 3.838170 42 H 5.318139 6.093958 5.431341 6.189484 6.109491 43 H 4.863888 5.049454 4.694523 5.099557 5.379637 44 H 2.727870 1.090508 2.193507 2.811141 4.225812 45 H 3.309896 1.091115 2.181701 2.753213 4.188190 46 H 5.988411 4.210903 2.772399 2.166508 1.092399 47 H 6.772866 4.711507 3.507575 2.172276 1.092945 48 H 5.768972 4.233588 2.815855 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726417 6.610154 5.692776 0.000000 20 C 3.590448 2.535615 1.466761 4.226118 0.000000 21 C 4.716931 3.032158 2.500746 3.716796 1.403203 22 C 5.971902 4.410157 3.771768 2.451250 2.424117 23 C 6.314503 5.205640 4.263853 1.428932 2.797186 24 C 5.532191 4.942881 3.760029 2.451195 2.424734 25 C 4.148584 3.760440 2.481919 3.717147 1.402993 26 C 3.850544 6.217398 5.715599 10.202035 6.705090 27 C 4.868772 7.214293 6.515894 10.419011 7.308431 28 C 6.129089 8.515550 7.875195 11.751062 8.693013 29 C 6.577130 8.977060 8.523961 12.809245 9.494926 30 C 5.864791 8.201908 7.933825 12.641622 9.044846 31 C 4.514014 6.830179 6.574586 11.406409 7.713090 32 H 6.758709 7.926870 7.031294 8.800925 7.105703 33 H 5.676863 7.564059 7.156356 11.193131 8.008727 34 H 2.412580 4.131549 3.108344 7.020826 3.706418 35 H 2.121051 4.272452 4.332268 9.781111 5.694182 36 H 3.491442 1.081058 2.215523 6.611647 2.942265 37 H 4.824482 2.746876 2.727973 4.584402 2.163215 38 H 6.862378 5.077623 4.648240 2.673125 3.409001 39 H 6.175215 5.882386 4.631249 2.673441 3.409764 40 H 3.766962 4.026886 2.681388 4.593311 2.152999 41 H 4.889190 7.110242 6.236238 9.646789 6.839687 42 H 7.644922 10.048578 9.603925 13.824365 10.567540 43 H 6.510092 8.765733 8.639059 13.542079 9.826076 44 H 3.359283 5.080072 4.953190 9.799768 6.063420 45 H 2.559114 3.872556 3.486215 8.044695 4.415632 46 H 2.756284 4.797750 4.168790 8.517911 5.050193 47 H 2.702929 4.532657 4.420972 9.432972 5.596819 48 H 3.435155 5.726835 5.396879 10.189253 6.502775 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411228 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418744 2.793043 2.410856 1.386604 0.000000 26 C 7.967988 8.999652 8.949176 7.849379 6.649520 27 C 8.626960 9.520557 9.268556 8.057346 6.989096 28 C 10.013257 10.904859 10.627428 9.395429 8.354277 29 C 10.780198 11.772936 11.622212 10.443994 9.319449 30 C 10.267473 11.363573 11.376843 10.291301 9.073632 31 C 8.911910 10.034661 10.110750 9.076572 7.823963 32 H 7.865398 8.297429 8.020955 7.270777 6.783032 33 H 9.012779 9.970632 10.030383 9.139820 8.091136 34 H 5.029815 5.920536 5.767950 4.661170 3.470778 35 H 6.797962 8.064105 8.383659 7.524501 6.151326 36 H 2.940039 4.261534 5.278863 5.290436 4.290544 37 H 1.085433 2.135514 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878755 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395891 2.144949 1.084694 41 H 8.174265 8.951532 8.567819 7.305547 6.341022 42 H 11.858764 12.839041 12.658812 11.460782 10.359793 43 H 11.003329 12.152309 12.248385 11.207893 9.956655 44 H 7.009008 8.164340 8.484999 7.726767 6.498024 45 H 5.334403 6.431931 6.740068 6.042488 4.861840 46 H 6.414692 7.393626 7.255646 6.089204 4.861881 47 H 6.811094 7.960417 8.092338 7.110078 5.798258 48 H 7.818068 8.910434 8.888897 7.764429 6.488271 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507306 5.412241 6.187567 6.972867 7.047387 33 H 3.029387 3.508763 3.876216 3.858891 3.416967 34 H 3.192586 3.612350 4.998959 5.878807 5.632094 35 H 2.761866 4.048079 5.009121 5.062321 4.101982 36 H 7.271817 8.289962 9.586954 10.019028 9.199576 37 H 8.272384 9.073402 10.446787 11.099650 10.461966 38 H 9.975276 10.539606 11.924898 12.764255 12.310597 39 H 8.075237 8.096803 9.378957 10.520003 10.510139 40 H 5.840272 6.067356 7.410381 8.422107 8.265116 41 H 2.147221 1.082981 2.149436 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383489 2.165420 1.084906 44 H 2.739431 3.977598 4.907968 4.960373 4.030946 45 H 3.453174 4.465101 5.683949 6.108622 5.413810 46 H 3.330031 3.685483 4.786070 5.491227 5.257721 47 H 4.009205 4.748950 5.679603 6.002458 5.433543 48 H 2.665091 3.207620 3.966934 4.283525 3.885931 31 32 33 34 35 31 C 0.000000 32 H 6.363742 0.000000 33 H 2.966030 4.162851 0.000000 34 H 4.428285 4.985618 4.936285 0.000000 35 H 2.822195 7.099962 4.713789 3.478325 0.000000 36 H 7.829357 8.731968 8.488243 5.171442 5.219357 37 H 9.082513 8.325790 9.186900 5.558703 6.815449 38 H 10.966893 9.046343 10.806852 6.942801 8.936770 39 H 9.374272 7.323873 9.421093 4.961520 8.060665 40 H 7.073755 6.435712 7.515758 2.703020 5.604239 41 H 3.371248 5.057633 4.094034 3.176230 4.531424 42 H 3.392061 7.729967 4.620944 6.934222 6.071506 43 H 2.137773 7.851828 3.940335 6.552802 4.572822 44 H 2.797358 5.163321 2.684264 3.641852 2.564919 45 H 4.096416 4.613587 3.793031 2.552822 3.055634 46 H 4.260104 7.310226 6.158643 2.615574 3.063796 47 H 4.433335 8.529889 6.745860 3.862378 2.517328 48 H 3.079621 7.765007 5.621520 3.717260 2.482363 36 37 38 39 40 36 H 0.000000 37 H 2.324834 0.000000 38 H 4.726957 2.462524 0.000000 39 H 6.304215 4.963924 4.307899 0.000000 40 H 4.757368 4.302272 4.962781 2.477740 0.000000 41 H 8.185447 8.732015 9.991595 7.243189 5.377416 42 H 11.087161 12.184174 13.834843 11.494557 9.442826 43 H 9.714939 11.114620 13.068629 11.478505 9.188220 44 H 5.965981 7.011620 8.965309 8.253382 6.074659 45 H 4.771314 5.428358 7.243994 6.627359 4.575182 46 H 5.813987 6.860844 8.424719 6.308662 3.967756 47 H 5.432680 7.011825 8.900458 7.515370 5.117026 48 H 6.732072 8.111632 9.907423 8.018047 5.634612 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956555 2.523286 0.000000 44 H 4.465628 5.956988 4.509842 0.000000 45 H 4.539662 7.164250 6.067673 1.773164 0.000000 46 H 3.523831 6.455139 6.092752 4.758797 4.400551 47 H 4.916971 6.925703 6.014404 4.911382 4.844922 48 H 3.563081 5.188407 4.586174 4.420203 4.745670 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327056 0.0737502 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8658122758 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8114058446 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= -0.000034 -0.000008 0.000013 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3303. Iteration 1 A*A^-1 deviation from orthogonality is 3.58D-15 for 3504 3326. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3303. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3094 1479. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000193 -0.000003076 -0.000001872 2 9 -0.000000337 -0.000001647 -0.000000989 3 9 0.000002289 0.000002607 0.000001173 4 8 0.000000676 0.000000763 0.000000054 5 7 -0.000002225 0.000001120 0.000000572 6 7 -0.000001862 0.000001370 0.000001315 7 7 -0.000002918 0.000002120 0.000001753 8 7 0.000000232 -0.000000831 -0.000000634 9 7 0.000000044 0.000002016 0.000001141 10 6 -0.000002654 0.000002174 0.000002218 11 6 -0.000002545 0.000001036 0.000001312 12 6 -0.000001529 -0.000000691 -0.000000119 13 6 0.000000286 0.000000047 -0.000000255 14 6 0.000000710 -0.000001407 -0.000000866 15 6 0.000002340 -0.000000924 -0.000000947 16 6 0.000000387 -0.000001710 -0.000001202 17 6 -0.000000510 -0.000002439 -0.000001708 18 6 0.000000133 -0.000001472 -0.000000752 19 6 0.000000208 0.000001367 0.000000957 20 6 0.000000049 -0.000000696 -0.000000278 21 6 -0.000000723 -0.000000967 -0.000000791 22 6 -0.000000328 -0.000000535 -0.000000205 23 6 -0.000000187 0.000000809 0.000000507 24 6 0.000000751 0.000001098 0.000000587 25 6 0.000000740 0.000000347 0.000000159 26 6 0.000000426 0.000000191 0.000000102 27 6 0.000001366 0.000001259 0.000000465 28 6 0.000001119 0.000001602 0.000001104 29 6 0.000001236 0.000000882 0.000000212 30 6 0.000000600 -0.000000256 -0.000000275 31 6 -0.000000136 -0.000000495 -0.000000158 32 1 -0.000002963 0.000003103 0.000002455 33 1 -0.000002264 0.000000709 0.000000910 34 1 0.000000638 0.000000250 0.000000471 35 1 0.000000299 -0.000001949 -0.000001351 36 1 -0.000000590 -0.000003179 -0.000001829 37 1 -0.000001306 -0.000001838 -0.000000962 38 1 -0.000001217 -0.000000661 -0.000000221 39 1 0.000001355 0.000001904 0.000001011 40 1 0.000001305 0.000000713 0.000000168 41 1 0.000001426 0.000001853 0.000000904 42 1 0.000001336 0.000001143 0.000000522 43 1 0.000000116 -0.000000815 -0.000000548 44 1 -0.000001873 -0.000000971 -0.000000483 45 1 -0.000001716 -0.000000518 -0.000000004 46 1 0.000002706 -0.000000444 -0.000000772 47 1 0.000002699 -0.000001994 -0.000001750 48 1 0.000002605 -0.000000966 -0.000001103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003179 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 0.000000392 RMS 0.000000082 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= -4.55D-12 DEPred=-1.85D-11 R= 2.45D-01 Trust test= 2.45D-01 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00235 0.00303 0.00325 0.00487 0.00692 Eigenvalues --- 0.00889 0.00970 0.01516 0.01635 0.01660 Eigenvalues --- 0.01813 0.01906 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02157 0.02172 0.02182 0.02193 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02240 0.02243 0.02291 0.02332 0.02437 Eigenvalues --- 0.02494 0.02663 0.03028 0.03425 0.04687 Eigenvalues --- 0.04810 0.04940 0.05272 0.05540 0.05570 Eigenvalues --- 0.05640 0.06090 0.06277 0.06962 0.07253 Eigenvalues --- 0.07438 0.08441 0.08564 0.09368 0.12797 Eigenvalues --- 0.15177 0.15707 0.15849 0.15928 0.15991 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16050 0.16112 0.16186 0.17089 0.18607 Eigenvalues --- 0.19402 0.20777 0.21350 0.22015 0.22201 Eigenvalues --- 0.22687 0.22993 0.23439 0.23809 0.24036 Eigenvalues --- 0.24450 0.24756 0.24967 0.24978 0.25108 Eigenvalues --- 0.25285 0.25452 0.25832 0.26073 0.27892 Eigenvalues --- 0.28159 0.29353 0.29901 0.30363 0.30872 Eigenvalues --- 0.32000 0.33851 0.34391 0.34467 0.34598 Eigenvalues --- 0.34624 0.34869 0.34934 0.34996 0.35308 Eigenvalues --- 0.35370 0.35393 0.35419 0.35433 0.35464 Eigenvalues --- 0.35660 0.35925 0.36130 0.36841 0.37192 Eigenvalues --- 0.41140 0.41485 0.42307 0.42546 0.42966 Eigenvalues --- 0.43142 0.44241 0.45381 0.46423 0.46648 Eigenvalues --- 0.46844 0.47010 0.47307 0.47408 0.47859 Eigenvalues --- 0.48520 0.48955 0.49406 0.51974 0.52638 Eigenvalues --- 0.54127 0.54280 0.55279 0.56268 0.59551 Eigenvalues --- 0.64047 0.67631 1.25984 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-9.63745367D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34614342D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003435 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 0.00000 0.00000 0.00000 0.00000 3.27922 R2 3.24077 -0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R4 2.54428 0.00000 0.00000 0.00000 0.00000 2.54429 R5 2.65515 0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.84976 0.00000 0.00000 0.00000 0.00000 1.84976 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54119 -0.00000 0.00000 -0.00000 -0.00000 2.54119 R9 2.72580 0.00000 0.00000 0.00000 0.00000 2.72580 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49830 -0.00000 0.00000 -0.00000 -0.00000 2.49830 R13 2.46475 -0.00000 0.00000 -0.00000 -0.00000 2.46475 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R26 2.06433 0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70029 0.00000 0.00000 0.00000 0.00000 2.70029 R33 2.65167 -0.00000 0.00000 -0.00000 -0.00000 2.65167 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65140 -0.00000 0.00000 -0.00000 -0.00000 2.65140 R38 2.05055 -0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64971 -0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 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 1.56443 -0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85047 0.00000 0.00000 0.00000 0.00000 1.85047 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11243 0.00000 0.00000 0.00000 0.00000 2.11243 A5 2.25108 -0.00000 0.00000 -0.00000 -0.00000 2.25108 A6 1.78642 0.00000 0.00000 0.00000 0.00000 1.78642 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96125 0.00000 0.00000 -0.00000 -0.00000 1.96125 A9 2.01067 -0.00000 0.00000 -0.00000 -0.00000 2.01067 A10 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15103 -0.00000 0.00000 -0.00000 -0.00000 2.15103 A12 1.92756 0.00000 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 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90268 -0.00000 0.00000 -0.00000 -0.00000 1.90267 A17 1.86640 -0.00000 0.00000 0.00000 0.00000 1.86640 A18 1.93475 -0.00000 0.00000 -0.00000 -0.00000 1.93475 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89779 0.00000 0.00000 0.00000 0.00000 1.89779 A21 1.91674 0.00000 0.00000 0.00000 0.00000 1.91674 A22 1.93029 0.00000 0.00000 -0.00000 -0.00000 1.93029 A23 1.87349 -0.00000 0.00000 -0.00000 -0.00000 1.87349 A24 1.91044 -0.00000 0.00000 -0.00000 -0.00000 1.91044 A25 1.90219 -0.00000 0.00000 -0.00000 -0.00000 1.90219 A26 1.93023 0.00000 0.00000 0.00000 0.00000 1.93024 A27 1.93974 -0.00000 0.00000 -0.00000 -0.00000 1.93973 A28 1.91418 0.00000 0.00000 -0.00000 -0.00000 1.91418 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91405 0.00000 0.00000 0.00000 0.00000 1.91406 A31 1.90935 0.00000 0.00000 0.00000 0.00000 1.90935 A32 1.89582 -0.00000 0.00000 0.00000 0.00000 1.89582 A33 1.92139 0.00000 0.00000 0.00000 0.00000 1.92139 A34 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A35 1.92829 -0.00000 0.00000 -0.00000 -0.00000 1.92829 A36 1.89764 -0.00000 0.00000 -0.00000 -0.00000 1.89764 A37 1.89452 -0.00000 0.00000 -0.00000 -0.00000 1.89452 A38 1.89240 -0.00000 0.00000 -0.00000 -0.00000 1.89240 A39 1.98203 -0.00000 0.00000 -0.00000 -0.00000 1.98203 A40 2.15581 0.00000 0.00000 0.00000 0.00000 2.15581 A41 2.14534 0.00000 0.00000 -0.00000 -0.00000 2.14534 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10815 0.00000 0.00000 0.00000 0.00000 2.10815 A44 2.24823 -0.00000 0.00000 -0.00000 -0.00000 2.24822 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08372 0.00000 0.00000 -0.00000 -0.00000 2.08372 A47 2.20894 0.00000 0.00000 -0.00000 -0.00000 2.20894 A48 2.11562 -0.00000 0.00000 -0.00000 -0.00000 2.11562 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07813 0.00000 0.00000 0.00000 0.00000 2.07813 A51 2.10697 -0.00000 0.00000 -0.00000 -0.00000 2.10696 A52 2.09791 0.00000 0.00000 -0.00000 -0.00000 2.09791 A53 2.07814 0.00000 0.00000 0.00000 0.00000 2.07814 A54 2.08860 0.00000 0.00000 -0.00000 -0.00000 2.08860 A55 2.10152 -0.00000 0.00000 -0.00000 -0.00000 2.10152 A56 2.09302 -0.00000 0.00000 0.00000 0.00000 2.09302 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09348 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.11950 A78 2.08233 0.00000 0.00000 0.00000 0.00000 2.08233 A79 2.11929 -0.00000 0.00000 0.00000 0.00000 2.11929 A80 2.08156 -0.00000 0.00000 -0.00000 -0.00000 2.08156 A81 2.08326 0.00000 0.00000 0.00000 0.00000 2.08326 A82 2.05437 0.00000 0.00000 -0.00000 -0.00000 2.05437 A83 2.14550 -0.00000 0.00000 -0.00000 -0.00000 2.14550 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14206 0.00000 0.00000 0.00000 0.00000 3.14206 D1 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D2 3.14059 0.00000 0.00000 0.00001 0.00001 3.14060 D3 0.00746 -0.00000 0.00000 -0.00000 -0.00000 0.00746 D4 -3.10984 -0.00000 0.00000 0.00000 0.00000 -3.10984 D5 1.28385 -0.00000 0.00000 -0.00000 -0.00000 1.28385 D6 -0.82652 0.00000 0.00000 -0.00000 -0.00000 -0.82652 D7 -2.93370 -0.00000 0.00000 -0.00000 -0.00000 -2.93371 D8 0.00848 0.00000 0.00000 0.00000 0.00000 0.00848 D9 3.06138 -0.00000 0.00000 -0.00000 -0.00000 3.06138 D10 -0.01004 0.00000 0.00000 0.00000 0.00000 -0.01004 D11 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000200 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-3.143695D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995442 7.984296 6.706312 2 9 0 -2.014304 10.796734 2.824211 3 9 0 2.463738 9.476363 0.054278 4 8 0 1.049215 8.394195 4.507367 5 7 0 1.083034 11.160035 5.095512 6 7 0 2.108694 10.875572 5.924547 7 7 0 2.700858 12.490049 4.453930 8 7 0 -0.529431 7.361497 6.476603 9 7 0 3.814986 4.264231 11.912593 10 6 0 3.051100 11.699989 5.501664 11 6 0 1.454065 12.114998 4.224476 12 6 0 -0.144470 10.404107 5.144607 13 6 0 -0.084090 9.167660 4.204841 14 6 0 -1.387653 8.322017 4.372603 15 6 0 -1.376625 7.099753 3.447385 16 6 0 -1.519682 7.874236 5.800089 17 6 0 -2.201415 7.296718 8.061958 18 6 0 -0.888168 7.035720 7.764633 19 6 0 3.016086 4.736454 11.211060 20 6 0 0.111763 6.450624 8.664182 21 6 0 -0.089852 6.417314 10.052425 22 6 0 0.857274 5.852860 10.892012 23 6 0 2.034528 5.316020 10.349379 24 6 0 2.251846 5.351021 8.964597 25 6 0 1.295142 5.914784 8.134200 26 6 0 0.062858 9.644521 2.768860 27 6 0 1.203649 9.323511 2.033388 28 6 0 1.350570 9.800496 0.738770 29 6 0 0.394178 10.599688 0.128429 30 6 0 -0.749345 10.926289 0.851621 31 6 0 -0.894017 10.448221 2.145031 32 1 0 4.024363 11.736133 5.972255 33 1 0 0.792782 12.501746 3.462265 34 1 0 0.850016 7.941964 5.352325 35 1 0 -2.242499 8.956741 4.125402 36 1 0 -2.739547 7.104409 8.979628 37 1 0 -0.985668 6.851887 10.484657 38 1 0 0.697496 5.832432 11.965097 39 1 0 3.163808 4.934622 8.549071 40 1 0 1.454549 5.937027 7.061514 41 1 0 1.972608 8.706132 2.481041 42 1 0 0.543387 10.955663 -0.885226 43 1 0 -1.529823 11.547840 0.425536 44 1 0 -0.974928 11.057088 4.874121 45 1 0 -0.276428 10.078951 6.177754 46 1 0 -0.498369 6.482901 3.651088 47 1 0 -2.273727 6.494757 3.601385 48 1 0 -1.346469 7.412748 2.400483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893174 0.000000 3 F 8.733754 5.428514 0.000000 4 O 4.621972 4.241504 4.796036 0.000000 5 N 5.414237 3.858018 5.491369 2.827885 0.000000 6 N 5.918010 5.159207 6.045155 3.047644 1.349147 7 N 7.604135 5.268401 5.338115 4.416650 2.190415 8 N 2.553793 5.229309 7.394455 2.726990 4.351592 9 N 9.344847 12.619545 13.023511 8.918715 10.074139 10 C 7.198487 5.800254 5.912996 3.990545 2.080815 11 C 6.558988 3.965873 5.037101 3.753439 1.344738 12 C 4.052463 3.005774 5.794385 2.422954 1.442430 13 C 4.016675 2.878498 4.879948 1.405044 2.474880 14 C 2.853986 2.985705 5.900310 2.441658 3.831611 15 C 3.744809 3.802979 5.648879 2.946835 5.025150 16 C 1.735287 4.200178 7.172781 2.922451 4.250534 17 C 1.714940 6.302311 9.520370 4.940260 5.874746 18 C 2.541740 6.310403 8.754518 4.026002 5.293375 19 C 8.184113 11.505262 12.134480 7.885883 9.077390 20 C 3.979965 7.583805 9.424295 4.683524 5.988099 21 C 4.700463 8.667752 10.762971 5.996099 6.959889 22 C 6.075074 9.888240 11.539800 6.874513 7.862347 23 C 6.759602 10.151819 11.112235 6.676459 7.915869 24 C 6.290311 9.249874 9.821259 5.529388 7.076764 25 C 4.973012 7.936111 8.907054 4.400214 6.065581 26 C 5.254814 2.375976 3.627872 2.357673 2.958184 27 C 6.423557 3.626432 2.351183 2.647272 3.572670 28 C 7.602498 4.082148 1.346378 4.033710 4.571774 29 C 7.848462 3.620339 2.355936 4.946551 5.045832 30 C 6.926593 2.346916 3.614131 4.796957 4.628484 31 C 5.593944 1.355652 4.073115 3.684536 3.622257 32 H 7.993296 6.874457 6.524153 4.708074 3.122816 33 H 6.729178 3.345730 4.853804 4.246171 2.133525 34 H 4.077084 4.769214 5.746980 0.978850 3.236701 35 H 2.858964 2.265115 6.244415 3.361210 4.105458 36 H 2.451050 7.214458 10.600104 6.001615 6.793128 37 H 4.426898 8.677693 11.295091 6.499805 7.202955 38 H 6.776661 10.749603 12.580360 7.893293 8.701908 39 H 7.115661 9.692844 9.658106 5.724991 7.417039 40 H 4.911202 7.321505 7.914968 3.567301 5.593121 41 H 6.561668 4.514848 2.592999 2.248545 3.694380 42 H 8.887282 4.508544 2.599758 5.991413 6.008511 43 H 7.368516 2.559790 4.514131 5.766997 5.365267 44 H 4.108705 2.313054 6.128132 3.364916 2.072395 45 H 3.472750 3.844695 6.735620 2.717705 2.046492 46 H 4.221843 4.646605 5.538224 2.604087 5.144198 47 H 3.518547 4.379305 6.626878 3.933269 5.938441 48 H 4.646068 3.475185 4.927561 3.337888 5.216112 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428679 6.389680 0.000000 9 N 9.081738 11.159615 7.616889 0.000000 10 C 1.321598 1.358164 5.709047 9.847540 0.000000 11 C 2.203397 1.322046 5.621575 11.239023 2.086615 12 C 2.430501 3.595007 3.343634 9.958966 3.466766 13 C 3.268433 4.342378 2.936232 9.932565 4.233657 14 C 4.599306 5.839095 2.466974 10.019208 5.691046 15 C 5.704436 6.833321 3.156328 10.327282 6.707233 16 C 4.710481 6.397721 1.304290 8.879951 5.968040 17 C 5.996146 8.001302 2.305012 7.760184 7.316613 18 C 5.206877 7.320626 1.376171 6.856120 6.511088 19 C 8.152261 10.289626 6.471215 1.163350 9.004957 20 C 5.574362 7.804120 2.454857 5.389467 6.796842 21 C 6.461350 8.718332 3.724408 4.831537 7.647330 22 C 7.174218 9.428679 4.867728 3.509043 8.249706 23 C 7.105861 9.309511 5.075062 2.592283 8.080150 24 C 6.307381 8.456562 4.238824 3.509302 7.275995 25 C 5.491252 7.665150 2.858264 4.832204 6.594106 26 C 3.957183 4.230312 4.394356 11.253171 4.541229 27 C 4.285921 4.257654 5.157056 11.402372 4.592348 28 C 5.350030 4.781149 6.511977 12.711330 5.402317 29 C 6.050674 5.253969 7.185976 13.809652 6.094387 30 C 5.822846 5.227416 6.663072 13.695300 6.055154 31 C 4.845993 4.735314 5.331351 12.482857 5.328964 32 H 2.100625 2.150666 6.334733 9.547815 1.081667 33 H 3.230928 2.150416 6.103822 12.181889 3.146738 34 H 3.243111 4.991774 1.871848 8.084175 4.357732 35 H 5.084458 6.085143 3.317763 10.924886 6.118962 36 H 6.860075 8.892978 3.349006 7.722098 8.169895 37 H 6.823469 9.041516 4.066000 5.637485 8.039267 38 H 7.994560 10.234987 5.828118 3.490093 9.041219 39 H 6.579991 8.606334 4.881071 3.490951 7.420889 40 H 5.109778 7.162044 2.511456 5.648264 6.180116 41 H 4.072189 4.329049 4.902321 10.586738 4.387538 42 H 6.987818 5.959497 8.262293 14.807525 6.901812 43 H 6.627962 5.917295 7.425743 14.614049 6.839231 44 H 3.262678 3.967535 4.052630 10.891569 4.125049 45 H 2.527356 4.201094 2.745520 9.134496 3.762619 46 H 5.591149 6.853132 2.959126 9.580188 6.575816 47 H 6.617722 7.836890 3.472850 10.541530 7.685004 48 H 6.028958 6.810028 4.157515 11.270937 6.880143 11 12 13 14 15 11 C 0.000000 12 C 2.515770 0.000000 13 C 3.324621 1.554222 0.000000 14 C 4.741730 2.544915 1.562861 0.000000 15 C 5.811140 3.913760 2.553551 1.532996 0.000000 16 C 5.413852 2.953154 2.505731 1.501884 2.481028 17 C 7.162725 4.732635 4.781302 3.914689 4.691840 18 C 6.619504 4.331704 4.226562 3.661955 4.345264 19 C 10.280816 8.883314 8.850637 8.888964 9.227987 20 C 7.321059 5.299349 5.225549 4.916097 5.463665 21 C 8.295316 6.323305 6.462095 6.129646 6.763731 22 C 9.166601 7.399325 7.522787 7.323874 7.871945 23 C 9.169377 7.597784 7.555066 7.514598 7.902859 24 C 8.297987 6.772616 6.532886 6.569564 6.831068 25 C 7.331702 5.582488 5.284254 5.209776 5.523470 26 C 3.187089 2.502824 1.520208 2.534756 3.001391 27 C 3.557523 3.558763 2.529382 3.631772 3.688130 28 C 4.185424 4.691576 3.804258 4.784194 4.697681 29 C 4.494121 5.048805 4.347020 5.135730 5.138167 30 C 4.200499 4.366724 3.844402 4.425719 4.666245 31 C 3.551862 3.092123 2.557076 3.118734 3.625089 32 H 3.131246 4.454038 5.157537 6.595831 7.552592 33 H 1.080664 2.847596 3.526535 4.801369 5.821346 34 H 4.364760 2.663512 1.921355 2.472136 3.048941 35 H 4.863022 2.745063 2.170144 1.093044 2.158205 36 H 8.081080 5.685932 5.840124 4.953268 5.697656 37 H 8.534782 6.468541 6.753646 6.299212 7.052480 38 H 9.998012 8.253982 8.482700 8.257836 8.857737 39 H 8.554715 7.242261 6.880391 7.045078 7.164532 40 H 6.798243 5.117245 4.578753 4.582197 4.735969 41 H 3.863783 3.802594 2.722958 3.875165 3.838181 42 H 5.318124 6.093951 5.431341 6.189489 6.109501 43 H 4.863867 5.049451 4.694523 5.099557 5.379639 44 H 2.727859 1.090508 2.193505 2.811134 4.225806 45 H 3.309892 1.091115 2.181703 2.753217 4.188193 46 H 5.988429 4.210902 2.772400 2.166508 1.092399 47 H 6.772871 4.711506 3.507575 2.172276 1.092945 48 H 5.768977 4.233586 2.815853 2.172032 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726415 6.610152 5.692775 0.000000 20 C 3.590448 2.535614 1.466761 4.226117 0.000000 21 C 4.716927 3.032162 2.500745 3.716797 1.403202 22 C 5.971898 4.410160 3.771767 2.451249 2.424116 23 C 6.314501 5.205638 4.263851 1.428933 2.797184 24 C 5.532192 4.942876 3.760028 2.451194 2.424733 25 C 4.148586 3.760435 2.481918 3.717146 1.402993 26 C 3.850544 6.217395 5.715596 10.202030 6.705087 27 C 4.868775 7.214293 6.515893 10.419006 7.308429 28 C 6.129093 8.515550 7.875195 11.751056 8.693011 29 C 6.577133 8.977060 8.523960 12.809240 9.494924 30 C 5.864792 8.201906 7.933822 12.641618 9.044844 31 C 4.514012 6.830176 6.574582 11.406405 7.713087 32 H 6.758722 7.926890 7.031320 8.800977 7.105739 33 H 5.676862 7.564041 7.156354 11.193152 8.008733 34 H 2.412581 4.131547 3.108342 7.020821 3.706414 35 H 2.121051 4.272452 4.332267 9.781109 5.694181 36 H 3.491443 1.081058 2.215521 6.611642 2.942262 37 H 4.824474 2.746886 2.727972 4.584403 2.163214 38 H 6.862374 5.077629 4.648240 2.673125 3.409001 39 H 6.175218 5.882380 4.631248 2.673439 3.409764 40 H 3.766965 4.026875 2.681385 4.593311 2.152999 41 H 4.889194 7.110243 6.236238 9.646783 6.839685 42 H 7.644925 10.048578 9.603924 13.824360 10.567538 43 H 6.510091 8.765730 8.639056 13.542075 9.826073 44 H 3.359274 5.080056 4.953180 9.799766 6.063413 45 H 2.559117 3.872548 3.486211 8.044693 4.415628 46 H 2.756283 4.797754 4.168789 8.517902 5.050189 47 H 2.702932 4.532669 4.420979 9.432969 5.596823 48 H 3.435156 5.726840 5.396879 10.189245 6.502772 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411227 1.403059 0.000000 24 C 2.793546 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967967 8.999633 8.949172 7.849393 6.649537 27 C 8.626939 9.520537 9.268552 8.057360 6.989113 28 C 10.013236 10.904839 10.627424 9.395443 8.354294 29 C 10.780178 11.772917 11.622208 10.444008 9.319465 30 C 10.267452 11.363554 11.376839 10.291313 9.073647 31 C 8.911890 10.034643 10.110746 9.076584 7.823977 32 H 7.865391 8.297432 8.021004 7.270872 6.783123 33 H 9.012744 9.970607 10.030400 9.139879 8.091193 34 H 5.029796 5.920519 5.767946 4.661182 3.470796 35 H 6.797954 8.064099 8.383657 7.524504 6.151331 36 H 2.940047 4.261538 5.278858 5.290425 4.290532 37 H 1.085433 2.135516 3.390983 3.878747 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144950 1.084695 41 H 8.174245 8.951512 8.567814 7.305562 6.341040 42 H 11.858744 12.839021 12.658808 11.460796 10.359809 43 H 11.003309 12.152291 12.248381 11.207905 9.956669 44 H 7.008972 8.164311 8.484995 7.726789 6.498048 45 H 5.334367 6.431902 6.740066 6.042514 4.861872 46 H 6.414694 7.393626 7.255638 6.089188 4.861865 47 H 6.811111 7.960430 8.092336 7.110062 5.798242 48 H 7.818068 8.910433 8.888889 7.764417 6.488260 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507278 5.412194 6.187505 6.972808 7.047342 33 H 3.029412 3.508800 3.876248 3.858908 3.416970 34 H 3.192587 3.612350 4.998959 5.878808 5.632095 35 H 2.761868 4.048083 5.009126 5.062324 4.101983 36 H 7.271814 8.289961 9.586954 10.019028 9.199574 37 H 8.272348 9.073367 10.446752 11.099615 10.461930 38 H 9.975248 10.539577 11.924867 12.764225 12.310568 39 H 8.075264 8.096833 9.378985 10.520030 10.510165 40 H 5.840308 6.067395 7.410418 8.422141 8.265147 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383488 2.165420 1.084906 44 H 2.739429 3.977594 4.907962 4.960369 4.030943 45 H 3.453173 4.465096 5.683943 6.108618 5.413808 46 H 3.330036 3.685496 4.786085 5.491239 5.257727 47 H 4.009206 4.748959 5.679613 6.002466 5.433546 48 H 2.665091 3.207628 3.966945 4.283535 3.885936 31 32 33 34 35 31 C 0.000000 32 H 6.363711 0.000000 33 H 2.966035 4.162851 0.000000 34 H 4.428286 4.985630 4.936316 0.000000 35 H 2.822195 7.099960 4.713782 3.478327 0.000000 36 H 7.829354 8.731989 8.488220 5.171439 5.219359 37 H 9.082477 8.325746 9.186827 5.558672 6.815436 38 H 10.966865 9.046319 10.806803 6.942776 8.936762 39 H 9.374297 7.324008 9.421185 4.961544 8.060673 40 H 7.073786 6.435842 7.515854 2.703065 5.604248 41 H 3.371248 5.057587 4.094078 3.176230 4.531429 42 H 3.392062 7.729901 4.620957 6.934223 6.071510 43 H 2.137773 7.851785 3.940324 6.552803 4.572822 44 H 2.797356 5.163323 2.684245 3.641853 2.564912 45 H 4.096417 4.613598 3.793023 2.552826 3.055640 46 H 4.260106 7.310223 6.158670 2.615571 3.063796 47 H 4.433334 8.529888 6.745869 3.862379 2.517327 48 H 3.079621 7.764989 5.621537 3.717255 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324859 0.000000 38 H 4.726967 2.462526 0.000000 39 H 6.304201 4.963924 4.307898 0.000000 40 H 4.757351 4.302271 4.962782 2.477742 0.000000 41 H 8.185448 8.731981 9.991566 7.243220 5.377458 42 H 11.087162 12.184138 13.834813 11.494585 9.442859 43 H 9.714937 11.114585 13.068600 11.478530 9.188248 44 H 5.965965 7.011558 8.965265 8.253423 6.074708 45 H 4.771305 5.428294 7.243949 6.627404 4.575243 46 H 5.813991 6.860851 8.424723 6.308640 3.967729 47 H 5.432694 7.011852 8.900479 7.515344 5.116991 48 H 6.732079 8.111634 9.907423 8.018032 5.634595 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465623 5.956983 4.509840 0.000000 45 H 4.539656 7.164245 6.067672 1.773165 0.000000 46 H 3.523846 6.455152 6.092757 4.758792 4.400553 47 H 4.916982 6.925712 6.014404 4.911375 4.844928 48 H 3.563089 5.188418 4.586177 4.420197 4.745672 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327058 0.0737501 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8661098951 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8117034207 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= 0.000039 0.000008 -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 1083. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 109. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 2836 2429. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000230 -0.000003018 -0.000001827 2 9 -0.000000545 -0.000001571 -0.000000906 3 9 0.000002123 0.000002620 0.000001296 4 8 0.000000684 0.000000746 0.000000419 5 7 -0.000002152 0.000000533 0.000000980 6 7 -0.000002307 0.000001472 0.000001291 7 7 -0.000002671 0.000002103 0.000002020 8 7 0.000000414 -0.000000866 -0.000000765 9 7 0.000000113 0.000001988 0.000001214 10 6 -0.000002715 0.000002443 0.000001792 11 6 -0.000002377 0.000001096 0.000001101 12 6 -0.000001341 -0.000000264 0.000000013 13 6 -0.000000031 -0.000000213 -0.000000081 14 6 0.000000903 -0.000001162 -0.000000991 15 6 0.000002221 -0.000001213 -0.000001175 16 6 0.000000386 -0.000001723 -0.000001048 17 6 -0.000000336 -0.000002548 -0.000001541 18 6 -0.000000005 -0.000001405 -0.000000820 19 6 0.000000140 0.000001366 0.000000940 20 6 0.000000030 -0.000000650 -0.000000533 21 6 -0.000000701 -0.000001120 -0.000000504 22 6 -0.000000824 -0.000000309 -0.000000119 23 6 0.000000202 0.000000646 0.000000399 24 6 0.000000787 0.000001113 0.000000536 25 6 0.000000759 0.000000484 0.000000110 26 6 0.000000556 0.000000143 -0.000000016 27 6 0.000001145 0.000001229 0.000000649 28 6 0.000001436 0.000001622 0.000000677 29 6 0.000001152 0.000000842 0.000000350 30 6 0.000000414 -0.000000231 -0.000000150 31 6 0.000000202 -0.000000511 -0.000000488 32 1 -0.000003033 0.000003038 0.000002490 33 1 -0.000002325 0.000000732 0.000000795 34 1 0.000000548 0.000000483 0.000000139 35 1 0.000000365 -0.000001973 -0.000001325 36 1 -0.000000744 -0.000003110 -0.000001902 37 1 -0.000001279 -0.000001917 -0.000000953 38 1 -0.000001232 -0.000000694 -0.000000195 39 1 0.000001392 0.000001940 0.000000978 40 1 0.000001352 0.000000691 0.000000236 41 1 0.000001460 0.000001846 0.000000924 42 1 0.000001369 0.000001139 0.000000480 43 1 0.000000156 -0.000000819 -0.000000543 44 1 -0.000001834 -0.000001020 -0.000000286 45 1 -0.000001699 -0.000000665 -0.000000125 46 1 0.000002730 -0.000000421 -0.000000749 47 1 0.000002742 -0.000001924 -0.000001712 48 1 0.000002598 -0.000000968 -0.000001077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003110 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000165 RMS 0.000000035 Search for a local minimum. Step number 112 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 112 DE= 2.73D-12 DEPred=-3.14D-11 R=-8.68D-02 Trust test=-8.68D-02 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00239 0.00284 0.00319 0.00443 0.00765 Eigenvalues --- 0.00888 0.00973 0.01526 0.01633 0.01659 Eigenvalues --- 0.01813 0.01905 0.02049 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02240 0.02243 0.02292 0.02333 0.02441 Eigenvalues --- 0.02494 0.02645 0.03030 0.03423 0.04685 Eigenvalues --- 0.04815 0.04922 0.05275 0.05546 0.05582 Eigenvalues --- 0.05641 0.06099 0.06254 0.06952 0.07336 Eigenvalues --- 0.07441 0.08477 0.08573 0.09381 0.12822 Eigenvalues --- 0.15409 0.15704 0.15863 0.15946 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16009 0.16023 Eigenvalues --- 0.16057 0.16108 0.16222 0.17248 0.18630 Eigenvalues --- 0.19447 0.20758 0.21472 0.22019 0.22169 Eigenvalues --- 0.22638 0.22997 0.23458 0.23802 0.24061 Eigenvalues --- 0.24460 0.24758 0.24969 0.24992 0.25110 Eigenvalues --- 0.25300 0.25465 0.25846 0.26096 0.28003 Eigenvalues --- 0.28150 0.29374 0.29909 0.30365 0.30876 Eigenvalues --- 0.32024 0.33846 0.34393 0.34468 0.34605 Eigenvalues --- 0.34617 0.34869 0.34940 0.35004 0.35307 Eigenvalues --- 0.35371 0.35392 0.35419 0.35432 0.35467 Eigenvalues --- 0.35660 0.35926 0.36149 0.36844 0.37182 Eigenvalues --- 0.41245 0.41515 0.42298 0.42590 0.42949 Eigenvalues --- 0.43192 0.44307 0.45382 0.46373 0.46666 Eigenvalues --- 0.46846 0.46993 0.47331 0.47419 0.47859 Eigenvalues --- 0.48528 0.48999 0.49389 0.51953 0.52652 Eigenvalues --- 0.54158 0.54323 0.55192 0.56283 0.59506 Eigenvalues --- 0.64268 0.67765 1.26012 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-2.37741743D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.39266870D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002348 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 0.00000 0.00000 -0.00000 -0.00000 3.27922 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R4 2.54429 0.00000 0.00000 -0.00000 -0.00000 2.54428 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.84976 -0.00000 0.00000 -0.00000 -0.00000 1.84976 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54119 0.00000 0.00000 0.00000 0.00000 2.54119 R9 2.72580 -0.00000 0.00000 -0.00000 -0.00000 2.72580 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49830 0.00000 0.00000 0.00000 0.00000 2.49830 R13 2.46475 -0.00000 0.00000 -0.00000 -0.00000 2.46475 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19841 -0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06555 -0.00000 0.00000 0.00000 0.00000 2.06555 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70029 0.00000 0.00000 -0.00000 -0.00000 2.70029 R33 2.65167 0.00000 0.00000 0.00000 0.00000 2.65167 R34 2.65127 0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65140 0.00000 0.00000 0.00000 0.00000 2.65140 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64971 0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 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 1.56443 0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85047 -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 0.000138 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.116488D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995443 7.984298 6.706314 2 9 0 -2.014303 10.796744 2.824212 3 9 0 2.463721 9.476343 0.054265 4 8 0 1.049213 8.394199 4.507365 5 7 0 1.083042 11.160032 5.095514 6 7 0 2.108691 10.875573 5.924564 7 7 0 2.700882 12.490027 4.453934 8 7 0 -0.529430 7.361503 6.476604 9 7 0 3.814990 4.264239 11.912595 10 6 0 3.051107 11.699978 5.501682 11 6 0 1.454090 12.114981 4.224470 12 6 0 -0.144467 10.404113 5.144605 13 6 0 -0.084091 9.167665 4.204840 14 6 0 -1.387655 8.322024 4.372605 15 6 0 -1.376631 7.099759 3.447387 16 6 0 -1.519683 7.874242 5.800090 17 6 0 -2.201416 7.296718 8.061958 18 6 0 -0.888168 7.035722 7.764634 19 6 0 3.016090 4.736461 11.211061 20 6 0 0.111763 6.450626 8.664182 21 6 0 -0.089869 6.417279 10.052422 22 6 0 0.857257 5.852826 10.892009 23 6 0 2.034531 5.316025 10.349380 24 6 0 2.251867 5.351064 8.964601 25 6 0 1.295161 5.914825 8.134205 26 6 0 0.062854 9.644522 2.768857 27 6 0 1.203641 9.323505 2.033381 28 6 0 1.350559 9.800485 0.738761 29 6 0 0.394167 10.599679 0.128421 30 6 0 -0.749351 10.926287 0.851617 31 6 0 -0.894020 10.448225 2.145029 32 1 0 4.024364 11.736121 5.972285 33 1 0 0.792819 12.501724 3.462246 34 1 0 0.850014 7.941970 5.352324 35 1 0 -2.242500 8.956750 4.125405 36 1 0 -2.739550 7.104409 8.979627 37 1 0 -0.985701 6.851820 10.484653 38 1 0 0.697465 5.832369 11.965091 39 1 0 3.163844 4.934695 8.549078 40 1 0 1.454584 5.937095 7.061521 41 1 0 1.972598 8.706123 2.481033 42 1 0 0.543374 10.955649 -0.885235 43 1 0 -1.529828 11.547841 0.425533 44 1 0 -0.974921 11.057098 4.874120 45 1 0 -0.276428 10.078955 6.177751 46 1 0 -0.498374 6.482907 3.651087 47 1 0 -2.273733 6.494764 3.601391 48 1 0 -1.346480 7.412753 2.400484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893179 0.000000 3 F 8.733751 5.428514 0.000000 4 O 4.621973 4.241504 4.796036 0.000000 5 N 5.414240 3.858022 5.491381 2.827878 0.000000 6 N 5.918004 5.159213 6.045188 3.047648 1.349147 7 N 7.604138 5.268413 5.338129 4.416635 2.190415 8 N 2.553793 5.229311 7.394453 2.726991 4.351586 9 N 9.344849 12.619548 13.023515 8.918718 10.074130 10 C 7.198484 5.800263 5.913029 3.990541 2.080815 11 C 6.558996 3.965882 5.037099 3.753421 1.344739 12 C 4.052468 3.005773 5.794390 2.422952 1.442429 13 C 4.016677 2.878498 4.879949 1.405044 2.474879 14 C 2.853986 2.985708 5.900306 2.441658 3.831610 15 C 3.744805 3.802982 5.648870 2.946837 5.025149 16 C 1.735287 4.200181 7.172778 2.922451 4.250532 17 C 1.714940 6.302315 9.520368 4.940262 5.874747 18 C 2.541740 6.310406 8.754517 4.026004 5.293373 19 C 8.184114 11.505265 12.134483 7.885886 9.077382 20 C 3.979966 7.583808 9.424295 4.683526 5.988095 21 C 4.700462 8.667766 10.762984 5.996113 6.959911 22 C 6.075073 9.888252 11.539813 6.874526 7.862364 23 C 6.759604 10.151821 11.112238 6.676462 7.915861 24 C 6.290313 9.249866 9.821247 5.529376 7.076729 25 C 4.973015 7.936102 8.907040 4.400199 6.065545 26 C 5.254815 2.375976 3.627872 2.357673 2.958190 27 C 6.423556 3.626433 2.351183 2.647272 3.572678 28 C 7.602496 4.082149 1.346378 4.033711 4.571786 29 C 7.848461 3.620339 2.355936 4.946551 5.045845 30 C 6.926593 2.346917 3.614131 4.796957 4.628494 31 C 5.593946 1.355652 4.073115 3.684536 3.622265 32 H 7.993288 6.874467 6.524198 4.708073 3.122816 33 H 6.729193 3.345740 4.853780 4.246148 2.133525 34 H 4.077084 4.769214 5.746980 0.978850 3.236692 35 H 2.858964 2.265117 6.244411 3.361210 4.105459 36 H 2.451049 7.214461 10.600102 6.001617 6.793130 37 H 4.426897 8.677718 11.295115 6.499829 7.203000 38 H 6.776659 10.749622 12.580381 7.893312 8.701940 39 H 7.115664 9.692828 9.658084 5.724970 7.416985 40 H 4.911207 7.321486 7.914940 3.567268 5.593059 41 H 6.561666 4.514848 2.592999 2.248546 3.694386 42 H 8.887281 4.508544 2.599758 5.991413 6.008525 43 H 7.368518 2.559790 4.514131 5.766997 5.365278 44 H 4.108715 2.313054 6.128135 3.364916 2.072396 45 H 3.472752 3.844692 6.735624 2.717704 2.046491 46 H 4.221840 4.646606 5.538212 2.604088 5.144195 47 H 3.518540 4.379309 6.626869 3.933270 5.938440 48 H 4.646064 3.475188 4.927553 3.337892 5.216115 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428670 6.389669 0.000000 9 N 9.081723 11.159589 7.616891 0.000000 10 C 1.321598 1.358164 5.709035 9.847514 0.000000 11 C 2.203397 1.322046 5.621567 11.239007 2.086615 12 C 2.430500 3.595007 3.343634 9.958967 3.466765 13 C 3.268439 4.342374 2.936232 9.932568 4.233660 14 C 4.599307 5.839093 2.466974 10.019210 5.691045 15 C 5.704440 6.833318 3.156329 10.327286 6.707235 16 C 4.710475 6.397716 1.304290 8.879953 5.968033 17 C 5.996139 8.001302 2.305012 7.760185 7.316605 18 C 5.206867 7.320618 1.376171 6.856121 6.511077 19 C 8.152246 10.289601 6.471217 1.163350 9.004932 20 C 5.574350 7.804107 2.454857 5.389468 6.796826 21 C 6.461366 8.718349 3.724412 4.831537 7.647344 22 C 7.174230 9.428690 4.867732 3.509043 8.249714 23 C 7.105847 9.309490 5.075063 2.592283 8.080127 24 C 6.307339 8.456508 4.238822 3.509303 7.275940 25 C 5.491207 7.665098 2.858260 4.832205 6.594052 26 C 3.957199 4.230317 4.394356 11.253174 4.541243 27 C 4.285946 4.257660 5.157055 11.402376 4.592370 28 C 5.350059 4.781163 6.511976 12.711334 5.402347 29 C 6.050701 5.253990 7.185975 13.809655 6.094416 30 C 5.822866 5.227435 6.663072 13.695303 6.055178 31 C 4.846007 4.735327 5.331352 12.482860 5.328980 32 H 2.100625 2.150666 6.334719 9.547782 1.081667 33 H 3.230928 2.150416 6.103816 12.181875 3.146738 34 H 3.243108 4.991757 1.871848 8.084178 4.357722 35 H 5.084458 6.085146 3.317763 10.924887 6.118963 36 H 6.860067 8.892979 3.349007 7.722102 8.169887 37 H 6.823507 9.041562 4.066007 5.637484 8.039307 38 H 7.994587 10.235017 5.828123 3.490093 9.041246 39 H 6.579928 8.606252 4.881067 3.490953 7.420808 40 H 5.109706 7.161961 2.511450 5.648264 6.180033 41 H 4.072215 4.329048 4.902320 10.586742 4.387558 42 H 6.987846 5.959521 8.262292 14.807528 6.901844 43 H 6.627979 5.917317 7.425744 14.614052 6.839254 44 H 3.262675 3.967540 4.052634 10.891571 4.125049 45 H 2.527349 4.201094 2.745518 9.134498 3.762615 46 H 5.591154 6.853123 2.959129 9.580194 6.575815 47 H 6.617723 7.836888 3.472849 10.541532 7.685003 48 H 6.028968 6.810029 4.157517 11.270943 6.880152 11 12 13 14 15 11 C 0.000000 12 C 2.515771 0.000000 13 C 3.324614 1.554222 0.000000 14 C 4.741728 2.544916 1.562860 0.000000 15 C 5.811135 3.913761 2.553552 1.532997 0.000000 16 C 5.413850 2.953155 2.505731 1.501884 2.481028 17 C 7.162730 4.732641 4.781304 3.914689 4.691836 18 C 6.619502 4.331708 4.226565 3.661955 4.345263 19 C 10.280801 8.883315 8.850640 8.888966 9.227990 20 C 7.321052 5.299352 5.225552 4.916098 5.463665 21 C 8.295338 6.323329 6.462110 6.129651 6.763728 22 C 9.166617 7.399345 7.522800 7.323879 7.871944 23 C 9.169364 7.597785 7.555068 7.514600 7.902862 24 C 8.297944 6.772598 6.532876 6.569563 6.831075 25 C 7.331659 5.582467 5.284242 5.209774 5.523477 26 C 3.187086 2.502826 1.520208 2.534755 3.001389 27 C 3.557518 3.558767 2.529382 3.631769 3.688124 28 C 4.185425 4.691581 3.804259 4.784191 4.697674 29 C 4.494128 5.048809 4.347020 5.135727 5.138161 30 C 4.200509 4.366726 3.844402 4.425718 4.666243 31 C 3.551869 3.092124 2.557076 3.118734 3.625089 32 H 3.131246 4.454038 5.157541 6.595831 7.552596 33 H 1.080664 2.847597 3.526523 4.801366 5.821336 34 H 4.364743 2.663510 1.921354 2.472135 3.048943 35 H 4.863025 2.745063 2.170143 1.093044 2.158205 36 H 8.081087 5.685938 5.840126 4.953267 5.697652 37 H 8.534831 6.468583 6.753672 6.299222 7.052475 38 H 9.998046 8.254012 8.482719 8.257842 8.857733 39 H 8.554648 7.242229 6.880372 7.045074 7.164542 40 H 6.798172 5.117204 4.578726 4.582191 4.735982 41 H 3.863772 3.802597 2.722959 3.875162 3.838174 42 H 5.318133 6.093955 5.431341 6.189486 6.109495 43 H 4.863881 5.049453 4.694523 5.099557 5.379637 44 H 2.727866 1.090508 2.193507 2.811138 4.225810 45 H 3.309894 1.091115 2.181702 2.753214 4.188191 46 H 5.988417 4.210902 2.772399 2.166508 1.092399 47 H 6.772867 4.711506 3.507575 2.172276 1.092945 48 H 5.768974 4.233588 2.815855 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726416 6.610154 5.692776 0.000000 20 C 3.590448 2.535615 1.466761 4.226118 0.000000 21 C 4.716930 3.032159 2.500745 3.716796 1.403202 22 C 5.971901 4.410158 3.771767 2.451250 2.424116 23 C 6.314502 5.205640 4.263852 1.428932 2.797185 24 C 5.532191 4.942880 3.760029 2.451195 2.424734 25 C 4.148584 3.760439 2.481919 3.717147 1.402993 26 C 3.850544 6.217397 5.715598 10.202033 6.705089 27 C 4.868773 7.214293 6.515893 10.419009 7.308430 28 C 6.129091 8.515550 7.875195 11.751059 8.693012 29 C 6.577131 8.977060 8.523961 12.809243 9.494925 30 C 5.864792 8.201908 7.933824 12.641621 9.044845 31 C 4.514013 6.830178 6.574585 11.406408 7.713089 32 H 6.758714 7.926877 7.031304 8.800945 7.105717 33 H 5.676862 7.564052 7.156356 11.193140 8.008730 34 H 2.412580 4.131549 3.108344 7.020824 3.706417 35 H 2.121051 4.272452 4.332268 9.781110 5.694181 36 H 3.491442 1.081058 2.215522 6.611646 2.942264 37 H 4.824480 2.746879 2.727973 4.584402 2.163215 38 H 6.862377 5.077625 4.648240 2.673125 3.409001 39 H 6.175216 5.882385 4.631249 2.673440 3.409764 40 H 3.766963 4.026883 2.681387 4.593311 2.152999 41 H 4.889192 7.110242 6.236237 9.646786 6.839686 42 H 7.644923 10.048578 9.603925 13.824363 10.567539 43 H 6.510092 8.765732 8.639059 13.542078 9.826075 44 H 3.359280 5.080066 4.953187 9.799768 6.063418 45 H 2.559115 3.872552 3.486214 8.044695 4.415631 46 H 2.756284 4.797752 4.168790 8.517907 5.050191 47 H 2.702930 4.532661 4.420974 9.432970 5.596820 48 H 3.435155 5.726837 5.396879 10.189250 6.502774 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411228 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967982 8.999646 8.949174 7.849383 6.649525 27 C 8.626953 9.520550 9.268554 8.057349 6.989100 28 C 10.013251 10.904852 10.627426 9.395432 8.354281 29 C 10.780192 11.772930 11.622210 10.443997 9.319453 30 C 10.267467 11.363568 11.376842 10.291304 9.073636 31 C 8.911905 10.034656 10.110749 9.076575 7.823967 32 H 7.865400 8.297434 8.020974 7.270809 6.783062 33 H 9.012770 9.970626 10.030390 9.139840 8.091155 34 H 5.029809 5.920531 5.767949 4.661173 3.470783 35 H 6.797960 8.064103 8.383658 7.524501 6.151327 36 H 2.940041 4.261535 5.278862 5.290433 4.290541 37 H 1.085433 2.135515 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144949 1.084694 41 H 8.174258 8.951525 8.567816 7.305550 6.341026 42 H 11.858758 12.839035 12.658810 11.460785 10.359797 43 H 11.003323 12.152304 12.248384 11.207897 9.956659 44 H 7.008998 8.164332 8.484998 7.726773 6.498031 45 H 5.334393 6.431923 6.740068 6.042496 4.861850 46 H 6.414692 7.393625 7.255642 6.089198 4.861876 47 H 6.811098 7.960420 8.092336 7.110072 5.798253 48 H 7.818068 8.910433 8.888894 7.764425 6.488267 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507295 5.412223 6.187543 6.972845 7.047370 33 H 3.029396 3.508776 3.876227 3.858897 3.416968 34 H 3.192586 3.612350 4.998958 5.878807 5.632094 35 H 2.761867 4.048081 5.009123 5.062322 4.101982 36 H 7.271815 8.289961 9.586954 10.019028 9.199575 37 H 8.272373 9.073391 10.446777 11.099640 10.461956 38 H 9.975268 10.539597 11.924888 12.764246 12.310588 39 H 8.075244 8.096811 9.378964 10.520010 10.510146 40 H 5.840282 6.067366 7.410391 8.422116 8.265124 41 H 2.147221 1.082981 2.149436 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383489 2.165420 1.084906 44 H 2.739430 3.977596 4.907966 4.960372 4.030945 45 H 3.453173 4.465099 5.683946 6.108620 5.413810 46 H 3.330032 3.685488 4.786075 5.491230 5.257723 47 H 4.009206 4.748954 5.679607 6.002461 5.433544 48 H 2.665091 3.207624 3.966939 4.283529 3.885933 31 32 33 34 35 31 C 0.000000 32 H 6.363730 0.000000 33 H 2.966032 4.162851 0.000000 34 H 4.428285 4.985623 4.936296 0.000000 35 H 2.822195 7.099961 4.713786 3.478326 0.000000 36 H 7.829356 8.731975 8.488235 5.171441 5.219357 37 H 9.082503 8.325780 9.186879 5.558694 6.815446 38 H 10.966885 9.046340 10.806839 6.942793 8.936768 39 H 9.374279 7.323917 9.421122 4.961527 8.060667 40 H 7.073763 6.435753 7.515788 2.703033 5.604241 41 H 3.371248 5.057614 4.094050 3.176230 4.531426 42 H 3.392061 7.729942 4.620948 6.934222 6.071508 43 H 2.137773 7.851812 3.940331 6.552803 4.572823 44 H 2.797358 5.163322 2.684257 3.641853 2.564916 45 H 4.096417 4.613591 3.793029 2.552823 3.055636 46 H 4.260104 7.310224 6.158652 2.615573 3.063796 47 H 4.433334 8.529888 6.745863 3.862378 2.517328 48 H 3.079621 7.765000 5.621526 3.717259 2.482363 36 37 38 39 40 36 H 0.000000 37 H 2.324842 0.000000 38 H 4.726960 2.462524 0.000000 39 H 6.304211 4.963924 4.307899 0.000000 40 H 4.757363 4.302272 4.962781 2.477741 0.000000 41 H 8.185447 8.732004 9.991585 7.243197 5.377428 42 H 11.087161 12.184163 13.834834 11.494565 9.442835 43 H 9.714938 11.114611 13.068621 11.478512 9.188227 44 H 5.965975 7.011602 8.965297 8.253394 6.074674 45 H 4.771310 5.428339 7.243981 6.627373 4.575200 46 H 5.813989 6.860846 8.424719 6.308654 3.967747 47 H 5.432685 7.011833 8.900464 7.515361 5.117015 48 H 6.732075 8.111633 9.907423 8.018041 5.634606 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465626 5.956986 4.509842 0.000000 45 H 4.539660 7.164248 6.067673 1.773165 0.000000 46 H 3.523836 6.455144 6.092753 4.758795 4.400552 47 H 4.916975 6.925707 6.014404 4.911379 4.844924 48 H 3.563085 5.188411 4.586175 4.420201 4.745671 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327057 0.0737501 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8659307411 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8115242928 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= -0.000028 -0.000005 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 3.33D-15 for 2388. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1327 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3119. Iteration 1 A^-1*A deviation from orthogonality is 3.68D-15 for 1278 220. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000230 -0.000003033 -0.000001905 2 9 -0.000000381 -0.000001630 -0.000000962 3 9 0.000002225 0.000002613 0.000001220 4 8 0.000000657 0.000000764 0.000000200 5 7 -0.000002017 0.000001039 0.000000633 6 7 -0.000002048 0.000001368 0.000001324 7 7 -0.000002971 0.000002176 0.000001698 8 7 0.000000282 -0.000000862 -0.000000589 9 7 0.000000105 0.000001984 0.000001200 10 6 -0.000002696 0.000002147 0.000002206 11 6 -0.000002550 0.000001064 0.000001230 12 6 -0.000001479 -0.000000528 -0.000000065 13 6 0.000000200 -0.000000062 -0.000000218 14 6 0.000000735 -0.000001344 -0.000000910 15 6 0.000002315 -0.000001025 -0.000001039 16 6 0.000000392 -0.000001683 -0.000001135 17 6 -0.000000394 -0.000002499 -0.000001649 18 6 0.000000127 -0.000001440 -0.000000838 19 6 0.000000109 0.000001411 0.000000881 20 6 0.000000023 -0.000000672 -0.000000385 21 6 -0.000000684 -0.000001019 -0.000000669 22 6 -0.000000440 -0.000000476 -0.000000178 23 6 -0.000000077 0.000000767 0.000000473 24 6 0.000000748 0.000001096 0.000000599 25 6 0.000000760 0.000000363 0.000000161 26 6 0.000000456 0.000000191 0.000000046 27 6 0.000001267 0.000001261 0.000000535 28 6 0.000001265 0.000001591 0.000000953 29 6 0.000001197 0.000000875 0.000000257 30 6 0.000000523 -0.000000237 -0.000000238 31 6 -0.000000019 -0.000000531 -0.000000224 32 1 -0.000002940 0.000003088 0.000002485 33 1 -0.000002234 0.000000690 0.000000927 34 1 0.000000598 0.000000338 0.000000349 35 1 0.000000330 -0.000001966 -0.000001342 36 1 -0.000000655 -0.000003167 -0.000001831 37 1 -0.000001315 -0.000001852 -0.000000960 38 1 -0.000001227 -0.000000666 -0.000000231 39 1 0.000001359 0.000001919 0.000000995 40 1 0.000001316 0.000000707 0.000000190 41 1 0.000001436 0.000001852 0.000000903 42 1 0.000001350 0.000001143 0.000000502 43 1 0.000000131 -0.000000813 -0.000000551 44 1 -0.000001859 -0.000001003 -0.000000408 45 1 -0.000001713 -0.000000570 -0.000000047 46 1 0.000002709 -0.000000438 -0.000000767 47 1 0.000002714 -0.000001965 -0.000001736 48 1 0.000002601 -0.000000966 -0.000001090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003167 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000227 RMS 0.000000053 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= -1.50D-11 DEPred=-1.12D-11 R= 1.34D+00 Trust test= 1.34D+00 RLast= 8.13D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 0 0 Eigenvalues --- 0.00245 0.00302 0.00336 0.00502 0.00707 Eigenvalues --- 0.00890 0.00970 0.01518 0.01636 0.01660 Eigenvalues --- 0.01813 0.01906 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02159 0.02172 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02240 0.02243 0.02292 0.02332 0.02438 Eigenvalues --- 0.02494 0.02665 0.03028 0.03424 0.04688 Eigenvalues --- 0.04812 0.04941 0.05271 0.05538 0.05571 Eigenvalues --- 0.05640 0.06096 0.06283 0.06932 0.07254 Eigenvalues --- 0.07427 0.08437 0.08563 0.09368 0.12812 Eigenvalues --- 0.15290 0.15697 0.15856 0.15935 0.15991 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16053 0.16111 0.16199 0.17169 0.18629 Eigenvalues --- 0.19409 0.20773 0.21425 0.22013 0.22191 Eigenvalues --- 0.22691 0.22996 0.23443 0.23816 0.24048 Eigenvalues --- 0.24459 0.24760 0.24965 0.24985 0.25111 Eigenvalues --- 0.25292 0.25450 0.25836 0.26077 0.27873 Eigenvalues --- 0.28163 0.29362 0.29910 0.30360 0.30891 Eigenvalues --- 0.32022 0.33848 0.34381 0.34468 0.34593 Eigenvalues --- 0.34622 0.34873 0.34928 0.34998 0.35308 Eigenvalues --- 0.35370 0.35393 0.35420 0.35433 0.35464 Eigenvalues --- 0.35661 0.35925 0.36136 0.36828 0.37203 Eigenvalues --- 0.41131 0.41506 0.42303 0.42546 0.42961 Eigenvalues --- 0.43204 0.44157 0.45382 0.46416 0.46675 Eigenvalues --- 0.46842 0.47014 0.47326 0.47425 0.47865 Eigenvalues --- 0.48504 0.48980 0.49409 0.52003 0.52645 Eigenvalues --- 0.54171 0.54284 0.55270 0.56276 0.59551 Eigenvalues --- 0.64087 0.67665 1.25942 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-3.85964482D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44817864D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002059 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 -0.00000 0.00000 0.00000 0.00000 3.27922 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R4 2.54428 0.00000 0.00000 0.00000 0.00000 2.54429 R5 2.65515 0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.84976 0.00000 0.00000 0.00000 0.00000 1.84976 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54119 -0.00000 0.00000 -0.00000 -0.00000 2.54119 R9 2.72580 0.00000 0.00000 0.00000 0.00000 2.72580 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49830 -0.00000 0.00000 -0.00000 -0.00000 2.49830 R13 2.46475 -0.00000 0.00000 -0.00000 -0.00000 2.46475 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06555 0.00000 0.00000 -0.00000 -0.00000 2.06555 R26 2.06433 0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70029 -0.00000 0.00000 0.00000 0.00000 2.70029 R33 2.65167 -0.00000 0.00000 -0.00000 -0.00000 2.65167 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65140 -0.00000 0.00000 -0.00000 -0.00000 2.65140 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64971 -0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 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 1.56443 -0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85047 0.00000 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 0.00100 D104 3.13693 -0.00000 0.00000 -0.00000 -0.00000 3.13693 D105 -0.02773 -0.00000 0.00000 -0.00000 -0.00000 -0.02773 D106 3.10241 -0.00000 0.00000 -0.00000 -0.00000 3.10241 D107 -3.13141 0.00000 0.00000 0.00000 0.00000 -3.13141 D108 -0.00128 -0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.13922 -0.00000 0.00000 -0.00000 -0.00000 3.13922 D110 0.00005 -0.00000 0.00000 0.00000 0.00000 0.00005 D111 0.00334 -0.00000 0.00000 -0.00000 -0.00000 0.00334 D112 -3.13584 0.00000 0.00000 0.00000 0.00000 -3.13584 D113 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D114 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D115 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 D116 3.14016 -0.00000 0.00000 0.00000 0.00000 3.14016 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D120 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13079 -0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.180106D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995441 7.984298 6.706313 2 9 0 -2.014303 10.796735 2.824211 3 9 0 2.463736 9.476360 0.054277 4 8 0 1.049215 8.394195 4.507367 5 7 0 1.083035 11.160036 5.095511 6 7 0 2.108695 10.875574 5.924547 7 7 0 2.700859 12.490048 4.453928 8 7 0 -0.529431 7.361497 6.476603 9 7 0 3.814985 4.264230 11.912593 10 6 0 3.051101 11.699990 5.501663 11 6 0 1.454066 12.114998 4.224474 12 6 0 -0.144469 10.404108 5.144607 13 6 0 -0.084090 9.167661 4.204842 14 6 0 -1.387653 8.322018 4.372604 15 6 0 -1.376625 7.099754 3.447386 16 6 0 -1.519682 7.874237 5.800089 17 6 0 -2.201415 7.296719 8.061959 18 6 0 -0.888168 7.035720 7.764634 19 6 0 3.016086 4.736453 11.211060 20 6 0 0.111762 6.450624 8.664182 21 6 0 -0.089854 6.417308 10.052425 22 6 0 0.857271 5.852853 10.892012 23 6 0 2.034527 5.316019 10.349379 24 6 0 2.251848 5.351027 8.964598 25 6 0 1.295144 5.914790 8.134201 26 6 0 0.062858 9.644521 2.768860 27 6 0 1.203649 9.323510 2.033387 28 6 0 1.350570 9.800494 0.738769 29 6 0 0.394177 10.599687 0.128428 30 6 0 -0.749345 10.926288 0.851621 31 6 0 -0.894016 10.448221 2.145031 32 1 0 4.024364 11.736134 5.972254 33 1 0 0.792783 12.501745 3.462263 34 1 0 0.850016 7.941965 5.352326 35 1 0 -2.242498 8.956743 4.125402 36 1 0 -2.739547 7.104412 8.979629 37 1 0 -0.985673 6.851876 10.484657 38 1 0 0.697491 5.832421 11.965096 39 1 0 3.163812 4.934631 8.549072 40 1 0 1.454554 5.937037 7.061515 41 1 0 1.972607 8.706131 2.481041 42 1 0 0.543387 10.955660 -0.885227 43 1 0 -1.529823 11.547840 0.425536 44 1 0 -0.974927 11.057089 4.874121 45 1 0 -0.276427 10.078952 6.177754 46 1 0 -0.498369 6.482902 3.651088 47 1 0 -2.273727 6.494758 3.601387 48 1 0 -1.346470 7.412749 2.400484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893174 0.000000 3 F 8.733754 5.428514 0.000000 4 O 4.621972 4.241504 4.796036 0.000000 5 N 5.414237 3.858017 5.491370 2.827885 0.000000 6 N 5.918010 5.159206 6.045157 3.047644 1.349147 7 N 7.604135 5.268400 5.338116 4.416650 2.190415 8 N 2.553793 5.229309 7.394455 2.726991 4.351593 9 N 9.344848 12.619545 13.023511 8.918715 10.074140 10 C 7.198487 5.800253 5.912998 3.990545 2.080815 11 C 6.558988 3.965871 5.037101 3.753439 1.344738 12 C 4.052462 3.005773 5.794386 2.422954 1.442429 13 C 4.016675 2.878498 4.879949 1.405044 2.474880 14 C 2.853987 2.985705 5.900309 2.441658 3.831611 15 C 3.744809 3.802979 5.648878 2.946835 5.025150 16 C 1.735287 4.200178 7.172781 2.922451 4.250534 17 C 1.714940 6.302311 9.520370 4.940260 5.874746 18 C 2.541740 6.310403 8.754518 4.026002 5.293376 19 C 8.184113 11.505263 12.134480 7.885884 9.077392 20 C 3.979965 7.583805 9.424295 4.683524 5.988100 21 C 4.700463 8.667754 10.762973 5.996101 6.959894 22 C 6.075074 9.888241 11.539802 6.874515 7.862352 23 C 6.759603 10.151819 11.112236 6.676460 7.915870 24 C 6.290311 9.249872 9.821257 5.529386 7.076761 25 C 4.973013 7.936109 8.907051 4.400211 6.065578 26 C 5.254814 2.375976 3.627872 2.357673 2.958185 27 C 6.423557 3.626432 2.351183 2.647272 3.572671 28 C 7.602497 4.082148 1.346378 4.033711 4.571775 29 C 7.848461 3.620339 2.355936 4.946551 5.045833 30 C 6.926592 2.346916 3.614131 4.796957 4.628484 31 C 5.593944 1.355652 4.073115 3.684536 3.622257 32 H 7.993296 6.874456 6.524155 4.708074 3.122816 33 H 6.729178 3.345729 4.853803 4.246170 2.133525 34 H 4.077085 4.769214 5.746980 0.978850 3.236701 35 H 2.858964 2.265115 6.244414 3.361210 4.105458 36 H 2.451050 7.214458 10.600104 6.001615 6.793128 37 H 4.426898 8.677697 11.295095 6.499809 7.202964 38 H 6.776660 10.749606 12.580363 7.893296 8.701915 39 H 7.115661 9.692841 9.658103 5.724988 7.417033 40 H 4.911202 7.321502 7.914963 3.567296 5.593114 41 H 6.561668 4.514848 2.592999 2.248545 3.694380 42 H 8.887282 4.508544 2.599758 5.991413 6.008512 43 H 7.368516 2.559790 4.514131 5.766997 5.365267 44 H 4.108704 2.313054 6.128133 3.364916 2.072395 45 H 3.472750 3.844695 6.735620 2.717705 2.046492 46 H 4.221843 4.646605 5.538222 2.604087 5.144198 47 H 3.518547 4.379305 6.626877 3.933270 5.938441 48 H 4.646068 3.475185 4.927560 3.337889 5.216113 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428680 6.389681 0.000000 9 N 9.081740 11.159617 7.616890 0.000000 10 C 1.321598 1.358164 5.709049 9.847542 0.000000 11 C 2.203397 1.322046 5.621575 11.239025 2.086615 12 C 2.430501 3.595007 3.343635 9.958967 3.466766 13 C 3.268433 4.342377 2.936232 9.932566 4.233657 14 C 4.599307 5.839094 2.466974 10.019208 5.691046 15 C 5.704436 6.833321 3.156328 10.327282 6.707233 16 C 4.710481 6.397721 1.304290 8.879951 5.968040 17 C 5.996147 8.001303 2.305012 7.760184 7.316613 18 C 5.206878 7.320627 1.376171 6.856120 6.511089 19 C 8.152262 10.289628 6.471215 1.163350 9.004959 20 C 5.574363 7.804121 2.454857 5.389467 6.796844 21 C 6.461356 8.718338 3.724409 4.831537 7.647337 22 C 7.174224 9.428685 4.867729 3.509044 8.249713 23 C 7.105863 9.309513 5.075062 2.592283 8.080152 24 C 6.307378 8.456558 4.238823 3.509302 7.275992 25 C 5.491249 7.665146 2.858263 4.832204 6.594102 26 C 3.957184 4.230311 4.394356 11.253171 4.541229 27 C 4.285922 4.257654 5.157056 11.402373 4.592349 28 C 5.350031 4.781149 6.511977 12.711330 5.402318 29 C 6.050675 5.253970 7.185976 13.809652 6.094387 30 C 5.822847 5.227415 6.663072 13.695300 6.055154 31 C 4.845993 4.735314 5.331352 12.482857 5.328964 32 H 2.100625 2.150666 6.334734 9.547818 1.081667 33 H 3.230928 2.150416 6.103822 12.181890 3.146738 34 H 3.243111 4.991774 1.871848 8.084175 4.357732 35 H 5.084458 6.085142 3.317763 10.924886 6.118961 36 H 6.860075 8.892978 3.349006 7.722099 8.169895 37 H 6.823479 9.041526 4.066001 5.637485 8.039277 38 H 7.994569 10.234996 5.828119 3.490093 9.041229 39 H 6.579985 8.606326 4.881070 3.490951 7.420881 40 H 5.109770 7.162035 2.511455 5.648263 6.180108 41 H 4.072191 4.329049 4.902321 10.586738 4.387539 42 H 6.987819 5.959497 8.262293 14.807525 6.901812 43 H 6.627962 5.917295 7.425743 14.614050 6.839231 44 H 3.262678 3.967536 4.052631 10.891570 4.125049 45 H 2.527356 4.201094 2.745520 9.134497 3.762619 46 H 5.591150 6.853132 2.959126 9.580188 6.575816 47 H 6.617722 7.836890 3.472849 10.541529 7.685004 48 H 6.028959 6.810028 4.157515 11.270937 6.880144 11 12 13 14 15 11 C 0.000000 12 C 2.515770 0.000000 13 C 3.324620 1.554222 0.000000 14 C 4.741730 2.544915 1.562861 0.000000 15 C 5.811140 3.913760 2.553551 1.532996 0.000000 16 C 5.413852 2.953154 2.505731 1.501884 2.481028 17 C 7.162725 4.732635 4.781302 3.914689 4.691839 18 C 6.619505 4.331705 4.226563 3.661955 4.345264 19 C 10.280817 8.883315 8.850638 8.888964 9.227987 20 C 7.321060 5.299349 5.225550 4.916097 5.463664 21 C 8.295322 6.323309 6.462097 6.129646 6.763730 22 C 9.166607 7.399329 7.522789 7.323875 7.871944 23 C 9.169379 7.597784 7.555066 7.514598 7.902859 24 C 8.297984 6.772614 6.532885 6.569564 6.831068 25 C 7.331698 5.582485 5.284252 5.209776 5.523471 26 C 3.187088 2.502825 1.520208 2.534756 3.001390 27 C 3.557524 3.558764 2.529382 3.631771 3.688129 28 C 4.185424 4.691577 3.804258 4.784194 4.697680 29 C 4.494121 5.048805 4.347020 5.135730 5.138166 30 C 4.200499 4.366724 3.844402 4.425718 4.666245 31 C 3.551862 3.092123 2.557076 3.118734 3.625089 32 H 3.131246 4.454038 5.157537 6.595832 7.552593 33 H 1.080664 2.847596 3.526534 4.801369 5.821345 34 H 4.364760 2.663512 1.921355 2.472136 3.048941 35 H 4.863021 2.745063 2.170144 1.093044 2.158205 36 H 8.081080 5.685932 5.840124 4.953268 5.697656 37 H 8.534791 6.468548 6.753650 6.299214 7.052479 38 H 9.998020 8.253987 8.482703 8.257836 8.857736 39 H 8.554708 7.242257 6.880388 7.045077 7.164533 40 H 6.798235 5.117239 4.578749 4.582196 4.735970 41 H 3.863783 3.802594 2.722958 3.875165 3.838180 42 H 5.318124 6.093952 5.431341 6.189489 6.109500 43 H 4.863866 5.049451 4.694523 5.099557 5.379639 44 H 2.727860 1.090508 2.193505 2.811134 4.225805 45 H 3.309892 1.091115 2.181703 2.753217 4.188193 46 H 5.988428 4.210902 2.772399 2.166508 1.092399 47 H 6.772871 4.711506 3.507575 2.172276 1.092945 48 H 5.768976 4.233586 2.815853 2.172032 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726415 6.610153 5.692775 0.000000 20 C 3.590448 2.535614 1.466761 4.226117 0.000000 21 C 4.716927 3.032162 2.500745 3.716797 1.403202 22 C 5.971899 4.410160 3.771767 2.451249 2.424116 23 C 6.314501 5.205639 4.263852 1.428933 2.797185 24 C 5.532192 4.942877 3.760028 2.451194 2.424733 25 C 4.148585 3.760435 2.481918 3.717147 1.402993 26 C 3.850544 6.217395 5.715597 10.202031 6.705087 27 C 4.868775 7.214292 6.515893 10.419006 7.308429 28 C 6.129092 8.515550 7.875195 11.751057 8.693011 29 C 6.577133 8.977060 8.523960 12.809240 9.494924 30 C 5.864791 8.201906 7.933822 12.641618 9.044844 31 C 4.514012 6.830176 6.574582 11.406405 7.713087 32 H 6.758723 7.926890 7.031321 8.800980 7.105740 33 H 5.676862 7.564041 7.156355 11.193154 8.008734 34 H 2.412581 4.131548 3.108342 7.020821 3.706415 35 H 2.121051 4.272452 4.332267 9.781109 5.694181 36 H 3.491443 1.081058 2.215521 6.611643 2.942262 37 H 4.824475 2.746885 2.727972 4.584403 2.163214 38 H 6.862374 5.077628 4.648240 2.673125 3.409001 39 H 6.175217 5.882381 4.631248 2.673439 3.409764 40 H 3.766965 4.026877 2.681386 4.593311 2.152999 41 H 4.889194 7.110243 6.236238 9.646783 6.839685 42 H 7.644925 10.048578 9.603924 13.824360 10.567538 43 H 6.510091 8.765730 8.639057 13.542076 9.826073 44 H 3.359274 5.080055 4.953180 9.799766 6.063413 45 H 2.559118 3.872548 3.486212 8.044694 4.415629 46 H 2.756283 4.797754 4.168790 8.517902 5.050189 47 H 2.702932 4.532668 4.420978 9.432968 5.596821 48 H 3.435155 5.726840 5.396879 10.189245 6.502772 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411227 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967970 8.999635 8.949172 7.849391 6.649535 27 C 8.626941 9.520539 9.268552 8.057358 6.989111 28 C 10.013239 10.904841 10.627424 9.395441 8.354291 29 C 10.780180 11.772919 11.622208 10.444006 9.319463 30 C 10.267454 11.363556 11.376840 10.291312 9.073645 31 C 8.911892 10.034645 10.110747 9.076583 7.823975 32 H 7.865398 8.297439 8.021007 7.270868 6.783119 33 H 9.012749 9.970611 10.030401 9.139876 8.091190 34 H 5.029798 5.920521 5.767946 4.661180 3.470794 35 H 6.797955 8.064100 8.383657 7.524503 6.151330 36 H 2.940046 4.261538 5.278858 5.290426 4.290534 37 H 1.085433 2.135516 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144950 1.084695 41 H 8.174247 8.951514 8.567814 7.305560 6.341038 42 H 11.858746 12.839023 12.658808 11.460794 10.359807 43 H 11.003311 12.152293 12.248381 11.207904 9.956667 44 H 7.008976 8.164314 8.484996 7.726786 6.498045 45 H 5.334371 6.431906 6.740066 6.042512 4.861868 46 H 6.414693 7.393625 7.255638 6.089189 4.861866 47 H 6.811108 7.960428 8.092335 7.110063 5.798242 48 H 7.818068 8.910432 8.888890 7.764418 6.488260 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507278 5.412195 6.187507 6.972809 7.047342 33 H 3.029411 3.508799 3.876248 3.858907 3.416969 34 H 3.192587 3.612350 4.998959 5.878808 5.632095 35 H 2.761867 4.048083 5.009125 5.062324 4.101983 36 H 7.271814 8.289961 9.586954 10.019028 9.199574 37 H 8.272352 9.073371 10.446756 11.099619 10.461934 38 H 9.975251 10.539580 11.924871 12.764229 12.310571 39 H 8.075260 8.096829 9.378982 10.520027 10.510162 40 H 5.840304 6.067390 7.410414 8.422137 8.265143 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383488 2.165420 1.084906 44 H 2.739429 3.977594 4.907963 4.960369 4.030943 45 H 3.453173 4.465097 5.683943 6.108618 5.413809 46 H 3.330035 3.685495 4.786083 5.491237 5.257726 47 H 4.009206 4.748958 5.679613 6.002466 5.433545 48 H 2.665091 3.207628 3.966944 4.283534 3.885936 31 32 33 34 35 31 C 0.000000 32 H 6.363711 0.000000 33 H 2.966033 4.162851 0.000000 34 H 4.428286 4.985631 4.936315 0.000000 35 H 2.822195 7.099960 4.713781 3.478327 0.000000 36 H 7.829354 8.731989 8.488221 5.171439 5.219358 37 H 9.082481 8.325757 9.186835 5.558675 6.815438 38 H 10.966868 9.046329 10.806810 6.942779 8.936763 39 H 9.374294 7.324000 9.421179 4.961541 8.060671 40 H 7.073782 6.435833 7.515847 2.703059 5.604246 41 H 3.371248 5.057588 4.094077 3.176230 4.531429 42 H 3.392062 7.729902 4.620957 6.934223 6.071510 43 H 2.137773 7.851785 3.940323 6.552803 4.572822 44 H 2.797356 5.163323 2.684246 3.641854 2.564911 45 H 4.096417 4.613597 3.793024 2.552826 3.055640 46 H 4.260106 7.310223 6.158668 2.615571 3.063796 47 H 4.433334 8.529888 6.745868 3.862378 2.517328 48 H 3.079621 7.764990 5.621536 3.717256 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324856 0.000000 38 H 4.726966 2.462526 0.000000 39 H 6.304203 4.963924 4.307898 0.000000 40 H 4.757353 4.302272 4.962781 2.477742 0.000000 41 H 8.185447 8.731985 9.991569 7.243216 5.377454 42 H 11.087161 12.184142 13.834816 11.494582 9.442855 43 H 9.714936 11.114589 13.068604 11.478527 9.188245 44 H 5.965964 7.011565 8.965270 8.253418 6.074702 45 H 4.771305 5.428302 7.243954 6.627399 4.575236 46 H 5.813991 6.860850 8.424722 6.308641 3.967731 47 H 5.432693 7.011849 8.900476 7.515346 5.116994 48 H 6.732079 8.111634 9.907423 8.018033 5.634596 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465624 5.956984 4.509840 0.000000 45 H 4.539656 7.164245 6.067672 1.773165 0.000000 46 H 3.523844 6.455151 6.092756 4.758792 4.400553 47 H 4.916981 6.925712 6.014404 4.911375 4.844928 48 H 3.563089 5.188417 4.586176 4.420197 4.745672 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327058 0.0737501 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8660802401 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8116737667 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" 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 3.55D-15 for 1897. Iteration 1 A*A^-1 deviation from orthogonality is 3.68D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1299. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2255 856. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000236 -0.000003004 -0.000001867 2 9 -0.000000522 -0.000001577 -0.000000930 3 9 0.000002122 0.000002618 0.000001291 4 8 0.000000655 0.000000757 0.000000399 5 7 -0.000002066 0.000000608 0.000000911 6 7 -0.000002316 0.000001500 0.000001274 7 7 -0.000002732 0.000002207 0.000001905 8 7 0.000000389 -0.000000853 -0.000000729 9 7 0.000000163 0.000001952 0.000001263 10 6 -0.000002736 0.000002296 0.000001921 11 6 -0.000002384 0.000001056 0.000001138 12 6 -0.000001372 -0.000000297 0.000000029 13 6 0.000000022 -0.000000180 -0.000000110 14 6 0.000000817 -0.000001234 -0.000000971 15 6 0.000002263 -0.000001188 -0.000001172 16 6 0.000000443 -0.000001673 -0.000001052 17 6 -0.000000359 -0.000002555 -0.000001528 18 6 0.000000016 -0.000001388 -0.000000895 19 6 -0.000000113 0.000001528 0.000000698 20 6 0.000000029 -0.000000664 -0.000000503 21 6 -0.000000678 -0.000001113 -0.000000444 22 6 -0.000000617 -0.000000412 -0.000000170 23 6 0.000000230 0.000000623 0.000000475 24 6 0.000000779 0.000001100 0.000000712 25 6 0.000000828 0.000000422 0.000000125 26 6 0.000000536 0.000000152 0.000000006 27 6 0.000001134 0.000001243 0.000000646 28 6 0.000001468 0.000001601 0.000000700 29 6 0.000001124 0.000000854 0.000000345 30 6 0.000000414 -0.000000222 -0.000000172 31 6 0.000000200 -0.000000529 -0.000000426 32 1 -0.000003006 0.000003056 0.000002485 33 1 -0.000002303 0.000000713 0.000000820 34 1 0.000000534 0.000000483 0.000000148 35 1 0.000000369 -0.000001988 -0.000001319 36 1 -0.000000735 -0.000003130 -0.000001883 37 1 -0.000001311 -0.000001907 -0.000000963 38 1 -0.000001257 -0.000000689 -0.000000235 39 1 0.000001362 0.000001966 0.000000969 40 1 0.000001341 0.000000713 0.000000217 41 1 0.000001463 0.000001841 0.000000915 42 1 0.000001368 0.000001140 0.000000478 43 1 0.000000161 -0.000000818 -0.000000548 44 1 -0.000001829 -0.000001027 -0.000000288 45 1 -0.000001702 -0.000000654 -0.000000121 46 1 0.000002716 -0.000000428 -0.000000756 47 1 0.000002735 -0.000001927 -0.000001715 48 1 0.000002595 -0.000000970 -0.000001075 ------------------------------------------------------------------- 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 0.000000257 RMS 0.000000037 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= 6.09D-11 DEPred=-1.18D-11 R=-5.16D+00 Trust test=-5.16D+00 RLast= 7.05D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 0 Eigenvalues --- 0.00240 0.00280 0.00317 0.00440 0.00813 Eigenvalues --- 0.00888 0.00974 0.01527 0.01634 0.01658 Eigenvalues --- 0.01813 0.01905 0.02049 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02240 0.02243 0.02292 0.02335 0.02445 Eigenvalues --- 0.02494 0.02639 0.03030 0.03424 0.04685 Eigenvalues --- 0.04817 0.04936 0.05276 0.05550 0.05588 Eigenvalues --- 0.05641 0.06103 0.06253 0.06955 0.07364 Eigenvalues --- 0.07445 0.08488 0.08577 0.09382 0.12827 Eigenvalues --- 0.15406 0.15747 0.15860 0.15944 0.15991 Eigenvalues --- 0.15999 0.16002 0.16006 0.16009 0.16026 Eigenvalues --- 0.16056 0.16109 0.16224 0.17256 0.18601 Eigenvalues --- 0.19491 0.20727 0.21490 0.22023 0.22172 Eigenvalues --- 0.22636 0.23001 0.23466 0.23810 0.24065 Eigenvalues --- 0.24458 0.24757 0.24968 0.24992 0.25110 Eigenvalues --- 0.25294 0.25467 0.25849 0.26088 0.28068 Eigenvalues --- 0.28153 0.29373 0.29897 0.30362 0.30844 Eigenvalues --- 0.32023 0.33843 0.34399 0.34467 0.34609 Eigenvalues --- 0.34619 0.34862 0.34934 0.35006 0.35309 Eigenvalues --- 0.35370 0.35393 0.35424 0.35438 0.35467 Eigenvalues --- 0.35660 0.35925 0.36154 0.36850 0.37194 Eigenvalues --- 0.40985 0.41501 0.42297 0.42638 0.42960 Eigenvalues --- 0.43218 0.44328 0.45381 0.46520 0.46710 Eigenvalues --- 0.46849 0.47103 0.47328 0.47480 0.47863 Eigenvalues --- 0.48548 0.49008 0.49411 0.51957 0.52717 Eigenvalues --- 0.54252 0.54326 0.55218 0.56287 0.59591 Eigenvalues --- 0.64393 0.67744 1.25959 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-2.99345390D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.39941977D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002637 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 0.00000 0.00000 -0.00000 -0.00000 3.27922 R2 3.24077 0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R4 2.54429 0.00000 0.00000 -0.00000 -0.00000 2.54428 R5 2.65515 -0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.84976 -0.00000 0.00000 -0.00000 -0.00000 1.84976 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54119 0.00000 0.00000 0.00000 0.00000 2.54119 R9 2.72580 -0.00000 0.00000 -0.00000 -0.00000 2.72580 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49830 0.00000 0.00000 -0.00000 -0.00000 2.49830 R13 2.46475 -0.00000 0.00000 0.00000 0.00000 2.46475 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70029 -0.00000 0.00000 -0.00000 -0.00000 2.70029 R33 2.65167 0.00000 0.00000 0.00000 0.00000 2.65167 R34 2.65127 0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65140 -0.00000 0.00000 0.00000 0.00000 2.65140 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64971 -0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 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 1.56443 0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85047 -0.00000 0.00000 -0.00000 -0.00000 1.85047 A3 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11243 0.00000 0.00000 -0.00000 -0.00000 2.11243 A5 2.25108 0.00000 0.00000 0.00000 0.00000 2.25108 A6 1.78642 0.00000 0.00000 -0.00000 -0.00000 1.78642 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96125 0.00000 0.00000 0.00000 0.00000 1.96125 A9 2.01067 0.00000 0.00000 0.00000 0.00000 2.01067 A10 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A11 2.15103 -0.00000 0.00000 0.00000 0.00000 2.15103 A12 1.92756 0.00000 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 1.94258 -0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90267 0.00000 0.00000 0.00000 0.00000 1.90267 A17 1.86640 0.00000 0.00000 -0.00000 -0.00000 1.86640 A18 1.93475 0.00000 0.00000 0.00000 0.00000 1.93475 A19 1.91788 0.00000 0.00000 -0.00000 -0.00000 1.91787 A20 1.89779 -0.00000 0.00000 -0.00000 -0.00000 1.89779 A21 1.91674 -0.00000 0.00000 -0.00000 -0.00000 1.91674 A22 1.93029 -0.00000 0.00000 0.00000 0.00000 1.93029 A23 1.87349 0.00000 0.00000 0.00000 0.00000 1.87349 A24 1.91044 0.00000 0.00000 0.00000 0.00000 1.91044 A25 1.90219 0.00000 0.00000 0.00000 0.00000 1.90219 A26 1.93024 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A27 1.93973 -0.00000 0.00000 0.00000 0.00000 1.93973 A28 1.91418 0.00000 0.00000 0.00000 0.00000 1.91418 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91406 -0.00000 0.00000 -0.00000 -0.00000 1.91405 A31 1.90935 0.00000 0.00000 -0.00000 -0.00000 1.90935 A32 1.89582 0.00000 0.00000 -0.00000 -0.00000 1.89582 A33 1.92139 -0.00000 0.00000 -0.00000 -0.00000 1.92139 A34 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A35 1.92829 0.00000 0.00000 0.00000 0.00000 1.92829 A36 1.89764 0.00000 0.00000 0.00000 0.00000 1.89764 A37 1.89452 0.00000 0.00000 0.00000 0.00000 1.89452 A38 1.89240 -0.00000 0.00000 0.00000 0.00000 1.89240 A39 1.98203 0.00000 0.00000 0.00000 0.00000 1.98203 A40 2.15581 0.00000 0.00000 -0.00000 -0.00000 2.15581 A41 2.14534 -0.00000 0.00000 0.00000 0.00000 2.14534 A42 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10815 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A44 2.24822 0.00000 0.00000 0.00000 0.00000 2.24822 A45 1.99045 -0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08372 -0.00000 0.00000 0.00000 0.00000 2.08372 A47 2.20894 0.00000 0.00000 0.00000 0.00000 2.20894 A48 2.11562 0.00000 0.00000 0.00000 0.00000 2.11562 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07813 -0.00000 0.00000 -0.00000 -0.00000 2.07813 A51 2.10696 -0.00000 0.00000 0.00000 0.00000 2.10696 A52 2.09791 0.00000 0.00000 0.00000 0.00000 2.09791 A53 2.07814 -0.00000 0.00000 -0.00000 -0.00000 2.07814 A54 2.08860 0.00000 0.00000 0.00000 0.00000 2.08860 A55 2.10152 -0.00000 0.00000 -0.00000 -0.00000 2.10152 A56 2.09302 0.00000 0.00000 -0.00000 -0.00000 2.09302 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09348 0.00000 0.00000 0.00000 0.00000 2.09348 A59 2.09722 0.00000 0.00000 -0.00000 -0.00000 2.09722 A60 2.08824 0.00000 0.00000 0.00000 0.00000 2.08824 A61 2.09302 0.00000 0.00000 0.00000 0.00000 2.09302 A62 2.10192 -0.00000 0.00000 -0.00000 -0.00000 2.10192 A63 2.10717 -0.00000 0.00000 0.00000 0.00000 2.10717 A64 2.08254 0.00000 0.00000 0.00000 0.00000 2.08254 A65 2.09345 -0.00000 0.00000 -0.00000 -0.00000 2.09345 A66 2.10013 -0.00000 0.00000 0.00000 0.00000 2.10013 A67 2.13671 0.00000 0.00000 -0.00000 -0.00000 2.13671 A68 2.04572 -0.00000 0.00000 -0.00000 -0.00000 2.04572 A69 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08747 0.00000 0.00000 -0.00000 -0.00000 2.08747 A71 2.10189 -0.00000 0.00000 -0.00000 -0.00000 2.10189 A72 2.07048 -0.00000 0.00000 0.00000 0.00000 2.07048 A73 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A74 2.13573 -0.00000 0.00000 -0.00000 -0.00000 2.13573 A75 2.06327 -0.00000 0.00000 0.00000 0.00000 2.06327 A76 2.10042 -0.00000 0.00000 -0.00000 -0.00000 2.10042 A77 2.11950 0.00000 0.00000 -0.00000 -0.00000 2.11950 A78 2.08233 0.00000 0.00000 -0.00000 -0.00000 2.08233 A79 2.11929 -0.00000 0.00000 -0.00000 -0.00000 2.11929 A80 2.08156 0.00000 0.00000 0.00000 0.00000 2.08156 A81 2.08326 0.00000 0.00000 -0.00000 -0.00000 2.08326 A82 2.05437 -0.00000 0.00000 0.00000 0.00000 2.05437 A83 2.14550 0.00000 0.00000 0.00000 0.00000 2.14550 A84 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14206 0.00000 0.00000 0.00000 0.00000 3.14206 D1 0.00074 -0.00000 0.00000 -0.00000 -0.00000 0.00074 D2 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D3 0.00746 0.00000 0.00000 0.00000 0.00000 0.00746 D4 -3.10984 0.00000 0.00000 -0.00000 -0.00000 -3.10984 D5 1.28385 0.00000 0.00000 0.00000 0.00000 1.28385 D6 -0.82652 -0.00000 0.00000 0.00000 0.00000 -0.82652 D7 -2.93370 0.00000 0.00000 0.00000 0.00000 -2.93370 D8 0.00848 0.00000 0.00000 -0.00000 -0.00000 0.00848 D9 3.06138 -0.00000 0.00000 0.00000 0.00000 3.06138 D10 -0.01004 -0.00000 0.00000 -0.00000 -0.00000 -0.01004 D11 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D12 -3.05385 0.00000 0.00000 -0.00000 -0.00000 -3.05385 D13 0.09595 0.00000 0.00000 -0.00000 -0.00000 0.09595 D14 -1.55451 -0.00000 0.00000 -0.00002 -0.00002 -1.55453 D15 2.58923 -0.00000 0.00000 -0.00002 -0.00002 2.58921 D16 0.54034 -0.00000 0.00000 -0.00002 -0.00002 0.54031 D17 1.47964 -0.00000 0.00000 -0.00002 -0.00002 1.47963 D18 -0.65980 -0.00000 0.00000 -0.00002 -0.00002 -0.65982 D19 -2.70870 -0.00000 0.00000 -0.00002 -0.00002 -2.70872 D20 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00449 D21 3.12921 -0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D23 -3.13479 -0.00000 0.00000 -0.00000 -0.00000 -3.13479 D24 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D25 3.13966 0.00000 0.00000 0.00000 0.00000 3.13966 D26 -0.00881 0.00000 0.00000 0.00000 0.00000 -0.00881 D27 3.13451 0.00000 0.00000 0.00000 0.00000 3.13451 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13811 -0.00000 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0.00000 -0.00000 -0.00000 0.03241 D103 0.00100 -0.00000 0.00000 0.00000 0.00000 0.00100 D104 3.13693 0.00000 0.00000 0.00000 0.00000 3.13693 D105 -0.02773 0.00000 0.00000 0.00000 0.00000 -0.02773 D106 3.10241 0.00000 0.00000 0.00000 0.00000 3.10241 D107 -3.13141 0.00000 0.00000 -0.00000 -0.00000 -3.13142 D108 -0.00128 0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.13922 0.00000 0.00000 0.00000 0.00000 3.13922 D110 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D111 0.00334 0.00000 0.00000 0.00000 0.00000 0.00334 D112 -3.13584 -0.00000 0.00000 -0.00000 -0.00000 -3.13584 D113 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D114 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D115 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 D116 3.14016 0.00000 0.00000 -0.00000 -0.00000 3.14016 D117 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D120 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D121 3.13079 0.00000 0.00000 0.00000 0.00000 3.13079 D122 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D123 -0.00976 0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.391260D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995442 7.984299 6.706314 2 9 0 -2.014302 10.796748 2.824214 3 9 0 2.463715 9.476336 0.054261 4 8 0 1.049214 8.394201 4.507365 5 7 0 1.083045 11.160032 5.095514 6 7 0 2.108690 10.875575 5.924568 7 7 0 2.700888 12.490023 4.453935 8 7 0 -0.529430 7.361505 6.476605 9 7 0 3.814989 4.264240 11.912596 10 6 0 3.051108 11.699978 5.501686 11 6 0 1.454095 12.114978 4.224468 12 6 0 -0.144465 10.404114 5.144605 13 6 0 -0.084091 9.167667 4.204840 14 6 0 -1.387655 8.322025 4.372605 15 6 0 -1.376632 7.099761 3.447388 16 6 0 -1.519682 7.874244 5.800091 17 6 0 -2.201416 7.296717 8.061958 18 6 0 -0.888168 7.035723 7.764634 19 6 0 3.016089 4.736462 11.211061 20 6 0 0.111763 6.450627 8.664182 21 6 0 -0.089873 6.417270 10.052421 22 6 0 0.857253 5.852817 10.892008 23 6 0 2.034531 5.316026 10.349380 24 6 0 2.251872 5.351074 8.964603 25 6 0 1.295166 5.914835 8.134206 26 6 0 0.062853 9.644523 2.768856 27 6 0 1.203638 9.323502 2.033379 28 6 0 1.350555 9.800481 0.738758 29 6 0 0.394164 10.599676 0.128419 30 6 0 -0.749353 10.926287 0.851616 31 6 0 -0.894020 10.448226 2.145029 32 1 0 4.024364 11.736121 5.972292 33 1 0 0.792827 12.501719 3.462241 34 1 0 0.850014 7.941972 5.352324 35 1 0 -2.242499 8.956752 4.125406 36 1 0 -2.739550 7.104408 8.979626 37 1 0 -0.985710 6.851803 10.484652 38 1 0 0.697456 5.832353 11.965090 39 1 0 3.163852 4.934712 8.549080 40 1 0 1.454593 5.937111 7.061523 41 1 0 1.972596 8.706120 2.481030 42 1 0 0.543369 10.955645 -0.885238 43 1 0 -1.529830 11.547841 0.425533 44 1 0 -0.974919 11.057101 4.874120 45 1 0 -0.276426 10.078956 6.177751 46 1 0 -0.498375 6.482909 3.651087 47 1 0 -2.273733 6.494765 3.601393 48 1 0 -1.346481 7.412754 2.400485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893179 0.000000 3 F 8.733750 5.428514 0.000000 4 O 4.621973 4.241504 4.796037 0.000000 5 N 5.414242 3.858022 5.491385 2.827876 0.000000 6 N 5.918004 5.159213 6.045198 3.047650 1.349147 7 N 7.604139 5.268414 5.338136 4.416633 2.190415 8 N 2.553793 5.229311 7.394453 2.726991 4.351585 9 N 9.344848 12.619548 13.023517 8.918719 10.074129 10 C 7.198484 5.800264 5.913041 3.990541 2.080815 11 C 6.558998 3.965883 5.037101 3.753417 1.344739 12 C 4.052470 3.005772 5.794392 2.422952 1.442429 13 C 4.016677 2.878498 4.879949 1.405044 2.474879 14 C 2.853986 2.985708 5.900304 2.441658 3.831610 15 C 3.744804 3.802983 5.648866 2.946837 5.025149 16 C 1.735287 4.200181 7.172776 2.922451 4.250531 17 C 1.714940 6.302316 9.520368 4.940263 5.874749 18 C 2.541740 6.310407 8.754517 4.026004 5.293374 19 C 8.184114 11.505265 12.134485 7.885887 9.077381 20 C 3.979966 7.583808 9.424295 4.683527 5.988095 21 C 4.700462 8.667770 10.762988 5.996118 6.959918 22 C 6.075073 9.888255 11.539818 6.874530 7.862370 23 C 6.759604 10.151822 11.112240 6.676463 7.915860 24 C 6.290314 9.249864 9.821246 5.529375 7.076723 25 C 4.973016 7.936100 8.907038 4.400197 6.065537 26 C 5.254815 2.375976 3.627872 2.357673 2.958191 27 C 6.423555 3.626432 2.351183 2.647273 3.572681 28 C 7.602495 4.082149 1.346377 4.033711 4.571790 29 C 7.848460 3.620339 2.355936 4.946552 5.045848 30 C 6.926593 2.346917 3.614131 4.796957 4.628497 31 C 5.593946 1.355652 4.073115 3.684536 3.622266 32 H 7.993287 6.874468 6.524212 4.708075 3.122816 33 H 6.729196 3.345741 4.853775 4.246142 2.133525 34 H 4.077084 4.769213 5.746980 0.978850 3.236690 35 H 2.858964 2.265118 6.244409 3.361209 4.105459 36 H 2.451048 7.214461 10.600102 6.001618 6.793132 37 H 4.426896 8.677724 11.295121 6.499836 7.203012 38 H 6.776658 10.749626 12.580387 7.893318 8.701949 39 H 7.115664 9.692824 9.658080 5.724965 7.416973 40 H 4.911208 7.321482 7.914934 3.567261 5.593044 41 H 6.561665 4.514848 2.592999 2.248546 3.694388 42 H 8.887280 4.508544 2.599758 5.991414 6.008529 43 H 7.368518 2.559790 4.514131 5.766998 5.365280 44 H 4.108717 2.313054 6.128137 3.364916 2.072396 45 H 3.472753 3.844691 6.735626 2.717703 2.046490 46 H 4.221840 4.646607 5.538208 2.604089 5.144194 47 H 3.518538 4.379311 6.626865 3.933270 5.938440 48 H 4.646063 3.475189 4.927549 3.337893 5.216116 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428669 6.389667 0.000000 9 N 9.081722 11.159586 7.616891 0.000000 10 C 1.321598 1.358164 5.709033 9.847511 0.000000 11 C 2.203397 1.322046 5.621565 11.239005 2.086615 12 C 2.430500 3.595007 3.343634 9.958968 3.466765 13 C 3.268441 4.342374 2.936233 9.932569 4.233661 14 C 4.599307 5.839092 2.466974 10.019211 5.691046 15 C 5.704442 6.833318 3.156329 10.327287 6.707236 16 C 4.710474 6.397716 1.304290 8.879953 5.968032 17 C 5.996138 8.001302 2.305012 7.760184 7.316605 18 C 5.206866 7.320617 1.376171 6.856121 6.511075 19 C 8.152245 10.289598 6.471216 1.163350 9.004929 20 C 5.574349 7.804105 2.454857 5.389467 6.796824 21 C 6.461372 8.718356 3.724413 4.831536 7.647349 22 C 7.174235 9.428695 4.867732 3.509043 8.249719 23 C 7.105846 9.309487 5.075064 2.592282 8.080124 24 C 6.307331 8.456497 4.238822 3.509303 7.275930 25 C 5.491199 7.665087 2.858260 4.832204 6.594041 26 C 3.957203 4.230318 4.394356 11.253175 4.541247 27 C 4.285954 4.257664 5.157055 11.402378 4.592378 28 C 5.350068 4.781169 6.511976 12.711336 5.402357 29 C 6.050708 5.253996 7.185975 13.809657 6.094425 30 C 5.822871 5.227440 6.663072 13.695304 6.055184 31 C 4.846010 4.735330 5.331353 12.482861 5.328984 32 H 2.100625 2.150666 6.334717 9.547778 1.081667 33 H 3.230928 2.150416 6.103814 12.181873 3.146738 34 H 3.243109 4.991754 1.871848 8.084180 4.357721 35 H 5.084458 6.085147 3.317763 10.924887 6.118964 36 H 6.860066 8.892980 3.349007 7.722101 8.169887 37 H 6.823519 9.041575 4.066009 5.637483 8.039318 38 H 7.994596 10.235026 5.828124 3.490092 9.041255 39 H 6.579915 8.606235 4.881067 3.490953 7.420791 40 H 5.109690 7.161943 2.511449 5.648263 6.180015 41 H 4.072224 4.329051 4.902319 10.586744 4.387565 42 H 6.987854 5.959528 8.262292 14.807530 6.901854 43 H 6.627983 5.917322 7.425744 14.614053 6.839260 44 H 3.262674 3.967541 4.052634 10.891571 4.125049 45 H 2.527347 4.201093 2.745517 9.134498 3.762613 46 H 5.591155 6.853121 2.959129 9.580194 6.575816 47 H 6.617724 7.836887 3.472848 10.541531 7.685004 48 H 6.028971 6.810030 4.157517 11.270944 6.880154 11 12 13 14 15 11 C 0.000000 12 C 2.515771 0.000000 13 C 3.324612 1.554222 0.000000 14 C 4.741727 2.544916 1.562860 0.000000 15 C 5.811133 3.913762 2.553552 1.532997 0.000000 16 C 5.413849 2.953155 2.505731 1.501884 2.481028 17 C 7.162732 4.732643 4.781305 3.914689 4.691835 18 C 6.619502 4.331709 4.226566 3.661956 4.345263 19 C 10.280799 8.883315 8.850641 8.888966 9.227990 20 C 7.321051 5.299353 5.225553 4.916098 5.463665 21 C 8.295345 6.323335 6.462114 6.129652 6.763727 22 C 9.166623 7.399351 7.522804 7.323880 7.871943 23 C 9.169362 7.597786 7.555069 7.514601 7.902862 24 C 8.297935 6.772594 6.532875 6.569562 6.831076 25 C 7.331650 5.582463 5.284240 5.209773 5.523479 26 C 3.187085 2.502827 1.520208 2.534755 3.001389 27 C 3.557518 3.558768 2.529382 3.631767 3.688122 28 C 4.185426 4.691583 3.804259 4.784189 4.697671 29 C 4.494131 5.048810 4.347020 5.135726 5.138159 30 C 4.200512 4.366727 3.844402 4.425717 4.666242 31 C 3.551869 3.092125 2.557076 3.118734 3.625089 32 H 3.131246 4.454037 5.157543 6.595832 7.552598 33 H 1.080664 2.847597 3.526520 4.801364 5.821333 34 H 4.364740 2.663509 1.921354 2.472135 3.048943 35 H 4.863026 2.745063 2.170143 1.093044 2.158205 36 H 8.081089 5.685940 5.840127 4.953267 5.697651 37 H 8.534844 6.468594 6.753679 6.299224 7.052474 38 H 9.998055 8.254020 8.482724 8.257843 8.857731 39 H 8.554634 7.242222 6.880368 7.045073 7.164544 40 H 6.798156 5.117195 4.578720 4.582190 4.735986 41 H 3.863771 3.802599 2.722959 3.875160 3.838172 42 H 5.318136 6.093957 5.431341 6.189485 6.109492 43 H 4.863883 5.049454 4.694523 5.099557 5.379637 44 H 2.727868 1.090508 2.193507 2.811139 4.225811 45 H 3.309895 1.091115 2.181701 2.753214 4.188191 46 H 5.988414 4.210902 2.772399 2.166508 1.092399 47 H 6.772867 4.711507 3.507575 2.172276 1.092945 48 H 5.768973 4.233588 2.815855 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726416 6.610153 5.692775 0.000000 20 C 3.590448 2.535615 1.466761 4.226117 0.000000 21 C 4.716931 3.032158 2.500746 3.716796 1.403203 22 C 5.971902 4.410157 3.771768 2.451249 2.424116 23 C 6.314502 5.205640 4.263853 1.428932 2.797185 24 C 5.532191 4.942881 3.760029 2.451194 2.424734 25 C 4.148584 3.760440 2.481919 3.717146 1.402993 26 C 3.850544 6.217397 5.715599 10.202034 6.705090 27 C 4.868772 7.214293 6.515894 10.419010 7.308431 28 C 6.129090 8.515550 7.875195 11.751061 8.693013 29 C 6.577131 8.977060 8.523961 12.809244 9.494925 30 C 5.864791 8.201908 7.933824 12.641622 9.044846 31 C 4.514013 6.830179 6.574585 11.406409 7.713090 32 H 6.758713 7.926875 7.031302 8.800941 7.105714 33 H 5.676862 7.564055 7.156357 11.193138 8.008730 34 H 2.412580 4.131549 3.108344 7.020825 3.706418 35 H 2.121051 4.272452 4.332268 9.781110 5.694182 36 H 3.491442 1.081058 2.215523 6.611646 2.942265 37 H 4.824481 2.746877 2.727973 4.584402 2.163215 38 H 6.862378 5.077624 4.648240 2.673125 3.409001 39 H 6.175215 5.882386 4.631249 2.673440 3.409764 40 H 3.766963 4.026885 2.681388 4.593310 2.152999 41 H 4.889191 7.110242 6.236238 9.646788 6.839687 42 H 7.644922 10.048578 9.603925 13.824364 10.567540 43 H 6.510092 8.765732 8.639059 13.542079 9.826076 44 H 3.359281 5.080068 4.953188 9.799768 6.063419 45 H 2.559115 3.872554 3.486215 8.044695 4.415632 46 H 2.756284 4.797751 4.168790 8.517907 5.050191 47 H 2.702929 4.532659 4.420973 9.432969 5.596818 48 H 3.435155 5.726836 5.396878 10.189250 6.502774 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411227 1.403059 0.000000 24 C 2.793545 2.431378 1.402167 0.000000 25 C 2.418744 2.793043 2.410856 1.386604 0.000000 26 C 7.967986 8.999650 8.949175 7.849381 6.649523 27 C 8.626957 9.520554 9.268556 8.057348 6.989098 28 C 10.013255 10.904857 10.627428 9.395431 8.354279 29 C 10.780196 11.772934 11.622212 10.443996 9.319451 30 C 10.267471 11.363571 11.376843 10.291303 9.073634 31 C 8.911908 10.034659 10.110750 9.076574 7.823964 32 H 7.865404 8.297438 8.020970 7.270797 6.783051 33 H 9.012777 9.970631 10.030389 9.139832 8.091146 34 H 5.029813 5.920534 5.767950 4.661172 3.470780 35 H 6.797961 8.064105 8.383658 7.524501 6.151327 36 H 2.940040 4.261535 5.278862 5.290435 4.290543 37 H 1.085433 2.135515 3.390983 3.878746 3.406596 38 H 2.149492 1.085107 2.159833 3.413320 3.878109 39 H 3.878755 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395891 2.144949 1.084694 41 H 8.174263 8.951530 8.567818 7.305549 6.341024 42 H 11.858762 12.839039 12.658812 11.460784 10.359795 43 H 11.003327 12.152307 12.248385 11.207895 9.956657 44 H 7.009004 8.164337 8.484999 7.726770 6.498027 45 H 5.334399 6.431928 6.740068 6.042492 4.861844 46 H 6.414691 7.393625 7.255643 6.089200 4.861878 47 H 6.811095 7.960417 8.092336 7.110074 5.798255 48 H 7.818067 8.910433 8.888895 7.764426 6.488268 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507300 5.412232 6.187555 6.972855 7.047377 33 H 3.029392 3.508770 3.876223 3.858894 3.416967 34 H 3.192586 3.612350 4.998959 5.878807 5.632094 35 H 2.761866 4.048079 5.009122 5.062321 4.101981 36 H 7.271816 8.289961 9.586953 10.019028 9.199575 37 H 8.272380 9.073398 10.446783 11.099646 10.461962 38 H 9.975273 10.539603 11.924894 12.764252 12.310594 39 H 8.075240 8.096807 9.378960 10.520006 10.510143 40 H 5.840277 6.067360 7.410386 8.422111 8.265119 41 H 2.147221 1.082981 2.149436 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383489 2.165420 1.084906 44 H 2.739431 3.977598 4.907967 4.960373 4.030946 45 H 3.453173 4.465100 5.683948 6.108621 5.413810 46 H 3.330031 3.685485 4.786072 5.491228 5.257722 47 H 4.009205 4.748951 5.679604 6.002459 5.433543 48 H 2.665091 3.207621 3.966935 4.283526 3.885932 31 32 33 34 35 31 C 0.000000 32 H 6.363735 0.000000 33 H 2.966030 4.162851 0.000000 34 H 4.428285 4.985622 4.936292 0.000000 35 H 2.822195 7.099962 4.713787 3.478325 0.000000 36 H 7.829356 8.731974 8.488238 5.171442 5.219357 37 H 9.082509 8.325791 9.186892 5.558700 6.815448 38 H 10.966890 9.046349 10.806849 6.942798 8.936770 39 H 9.374275 7.323899 9.421109 4.961523 8.060666 40 H 7.073758 6.435734 7.515773 2.703025 5.604240 41 H 3.371248 5.057625 4.094044 3.176230 4.531425 42 H 3.392061 7.729954 4.620947 6.934222 6.071507 43 H 2.137773 7.851819 3.940332 6.552802 4.572822 44 H 2.797358 5.163321 2.684260 3.641852 2.564917 45 H 4.096417 4.613589 3.793030 2.552822 3.055635 46 H 4.260104 7.310226 6.158647 2.615573 3.063796 47 H 4.433335 8.529889 6.745861 3.862378 2.517328 48 H 3.079621 7.765004 5.621523 3.717259 2.482363 36 37 38 39 40 36 H 0.000000 37 H 2.324837 0.000000 38 H 4.726958 2.462524 0.000000 39 H 6.304214 4.963924 4.307898 0.000000 40 H 4.757367 4.302272 4.962781 2.477740 0.000000 41 H 8.185447 8.732011 9.991592 7.243193 5.377421 42 H 11.087161 12.184170 13.834840 11.494561 9.442829 43 H 9.714938 11.114617 13.068626 11.478508 9.188223 44 H 5.965977 7.011612 8.965304 8.253388 6.074665 45 H 4.771312 5.428351 7.243989 6.627365 4.575190 46 H 5.813988 6.860844 8.424718 6.308657 3.967752 47 H 5.432682 7.011828 8.900459 7.515365 5.117020 48 H 6.732074 8.111632 9.907422 8.018044 5.634609 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465628 5.956988 4.509842 0.000000 45 H 4.539661 7.164249 6.067673 1.773165 0.000000 46 H 3.523833 6.455141 6.092753 4.758796 4.400551 47 H 4.916972 6.925704 6.014404 4.911380 4.844923 48 H 3.563082 5.188409 4.586174 4.420202 4.745671 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327057 0.0737501 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8658312569 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8114248195 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= -0.000031 -0.000006 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 733. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2299 216. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 733. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2391 71. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000204 -0.000003062 -0.000001859 2 9 -0.000000361 -0.000001635 -0.000000978 3 9 0.000002260 0.000002610 0.000001194 4 8 0.000000677 0.000000743 0.000000120 5 7 -0.000002238 0.000001032 0.000000625 6 7 -0.000001912 0.000001386 0.000001314 7 7 -0.000002846 0.000002095 0.000001791 8 7 0.000000285 -0.000000837 -0.000000627 9 7 0.000000029 0.000002031 0.000001130 10 6 -0.000002678 0.000002240 0.000002154 11 6 -0.000002491 0.000001060 0.000001305 12 6 -0.000001522 -0.000000657 -0.000000104 13 6 0.000000243 0.000000023 -0.000000238 14 6 0.000000719 -0.000001396 -0.000000886 15 6 0.000002338 -0.000000958 -0.000000979 16 6 0.000000407 -0.000001702 -0.000001182 17 6 -0.000000480 -0.000002464 -0.000001697 18 6 0.000000106 -0.000001459 -0.000000755 19 6 0.000000398 0.000001244 0.000001128 20 6 0.000000033 -0.000000687 -0.000000311 21 6 -0.000000758 -0.000000961 -0.000000778 22 6 -0.000000525 -0.000000442 -0.000000152 23 6 -0.000000163 0.000000805 0.000000472 24 6 0.000000771 0.000001109 0.000000427 25 6 0.000000711 0.000000381 0.000000119 26 6 0.000000435 0.000000176 0.000000095 27 6 0.000001348 0.000001259 0.000000474 28 6 0.000001169 0.000001601 0.000001051 29 6 0.000001222 0.000000876 0.000000236 30 6 0.000000580 -0.000000248 -0.000000276 31 6 -0.000000107 -0.000000497 -0.000000188 32 1 -0.000002983 0.000003093 0.000002452 33 1 -0.000002287 0.000000716 0.000000887 34 1 0.000000614 0.000000291 0.000000421 35 1 0.000000307 -0.000001947 -0.000001347 36 1 -0.000000602 -0.000003171 -0.000001850 37 1 -0.000001288 -0.000001855 -0.000000968 38 1 -0.000001218 -0.000000667 -0.000000190 39 1 0.000001383 0.000001897 0.000001000 40 1 0.000001308 0.000000710 0.000000188 41 1 0.000001431 0.000001851 0.000000903 42 1 0.000001339 0.000001143 0.000000517 43 1 0.000000124 -0.000000815 -0.000000548 44 1 -0.000001875 -0.000000972 -0.000000457 45 1 -0.000001708 -0.000000544 -0.000000018 46 1 0.000002706 -0.000000444 -0.000000769 47 1 0.000002700 -0.000001985 -0.000001744 48 1 0.000002603 -0.000000964 -0.000001101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003171 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 0.000000334 RMS 0.000000068 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= -9.69D-11 DEPred=-1.39D-11 R= 6.96D+00 Trust test= 6.96D+00 RLast= 9.09D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 Eigenvalues --- 0.00253 0.00303 0.00351 0.00523 0.00751 Eigenvalues --- 0.00892 0.00975 0.01526 0.01633 0.01661 Eigenvalues --- 0.01813 0.01906 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02240 0.02243 0.02292 0.02335 0.02439 Eigenvalues --- 0.02494 0.02664 0.03030 0.03425 0.04687 Eigenvalues --- 0.04817 0.04968 0.05276 0.05543 0.05586 Eigenvalues --- 0.05641 0.06096 0.06243 0.06904 0.06970 Eigenvalues --- 0.07445 0.08488 0.08568 0.09383 0.12827 Eigenvalues --- 0.15386 0.15742 0.15870 0.15936 0.15991 Eigenvalues --- 0.16000 0.16002 0.16007 0.16010 0.16025 Eigenvalues --- 0.16056 0.16112 0.16221 0.17239 0.18606 Eigenvalues --- 0.19456 0.20804 0.21441 0.22020 0.22197 Eigenvalues --- 0.22660 0.23001 0.23461 0.23811 0.24061 Eigenvalues --- 0.24457 0.24761 0.24968 0.24989 0.25112 Eigenvalues --- 0.25294 0.25454 0.25848 0.26087 0.28065 Eigenvalues --- 0.28141 0.29357 0.29882 0.30355 0.30821 Eigenvalues --- 0.32021 0.33841 0.34403 0.34469 0.34609 Eigenvalues --- 0.34628 0.34861 0.34931 0.35005 0.35309 Eigenvalues --- 0.35370 0.35393 0.35422 0.35436 0.35467 Eigenvalues --- 0.35661 0.35926 0.36153 0.36839 0.37197 Eigenvalues --- 0.41100 0.41513 0.42308 0.42624 0.42993 Eigenvalues --- 0.43161 0.44330 0.45382 0.46496 0.46681 Eigenvalues --- 0.46854 0.47055 0.47322 0.47447 0.47860 Eigenvalues --- 0.48532 0.48999 0.49426 0.51962 0.52689 Eigenvalues --- 0.54156 0.54326 0.55279 0.56265 0.59588 Eigenvalues --- 0.64250 0.67631 1.25960 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-6.53073138D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.53463540D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002354 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 0.00000 0.00000 0.00000 0.00000 3.27922 R2 3.24077 -0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R4 2.54428 0.00000 0.00000 0.00000 0.00000 2.54429 R5 2.65515 0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.84976 0.00000 0.00000 0.00000 0.00000 1.84976 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54119 -0.00000 0.00000 -0.00000 -0.00000 2.54119 R9 2.72580 0.00000 0.00000 0.00000 0.00000 2.72580 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49830 0.00000 0.00000 0.00000 0.00000 2.49830 R13 2.46475 -0.00000 0.00000 -0.00000 -0.00000 2.46475 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R26 2.06433 0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70029 0.00000 0.00000 0.00000 0.00000 2.70029 R33 2.65167 -0.00000 0.00000 -0.00000 -0.00000 2.65167 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65140 -0.00000 0.00000 -0.00000 -0.00000 2.65140 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64971 0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 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 1.56443 -0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85047 0.00000 0.00000 0.00000 0.00000 1.85047 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11243 0.00000 0.00000 0.00000 0.00000 2.11243 A5 2.25108 -0.00000 0.00000 -0.00000 -0.00000 2.25108 A6 1.78642 0.00000 0.00000 0.00000 0.00000 1.78642 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96125 0.00000 0.00000 0.00000 0.00000 1.96125 A9 2.01067 -0.00000 0.00000 -0.00000 -0.00000 2.01067 A10 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15103 -0.00000 0.00000 -0.00000 -0.00000 2.15103 A12 1.92756 0.00000 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 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90267 -0.00000 0.00000 -0.00000 -0.00000 1.90267 A17 1.86640 -0.00000 0.00000 0.00000 0.00000 1.86640 A18 1.93475 -0.00000 0.00000 -0.00000 -0.00000 1.93475 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89779 0.00000 0.00000 0.00000 0.00000 1.89779 A21 1.91674 0.00000 0.00000 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D121 3.13079 -0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.824730D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995442 7.984299 6.706314 2 9 0 -2.014303 10.796736 2.824211 3 9 0 2.463735 9.476357 0.054276 4 8 0 1.049215 8.394196 4.507367 5 7 0 1.083036 11.160036 5.095511 6 7 0 2.108696 10.875574 5.924546 7 7 0 2.700861 12.490047 4.453926 8 7 0 -0.529431 7.361498 6.476604 9 7 0 3.814986 4.264230 11.912593 10 6 0 3.051102 11.699989 5.501662 11 6 0 1.454067 12.114997 4.224473 12 6 0 -0.144468 10.404109 5.144606 13 6 0 -0.084090 9.167661 4.204842 14 6 0 -1.387653 8.322019 4.372605 15 6 0 -1.376626 7.099755 3.447387 16 6 0 -1.519682 7.874238 5.800090 17 6 0 -2.201416 7.296719 8.061959 18 6 0 -0.888168 7.035721 7.764634 19 6 0 3.016086 4.736453 11.211060 20 6 0 0.111762 6.450624 8.664183 21 6 0 -0.089857 6.417303 10.052425 22 6 0 0.857268 5.852848 10.892012 23 6 0 2.034528 5.316019 10.349379 24 6 0 2.251851 5.351032 8.964598 25 6 0 1.295147 5.914795 8.134202 26 6 0 0.062857 9.644520 2.768860 27 6 0 1.203648 9.323509 2.033387 28 6 0 1.350569 9.800493 0.738769 29 6 0 0.394177 10.599685 0.128428 30 6 0 -0.749345 10.926288 0.851620 31 6 0 -0.894016 10.448221 2.145030 32 1 0 4.024365 11.736133 5.972253 33 1 0 0.792785 12.501744 3.462261 34 1 0 0.850016 7.941965 5.352326 35 1 0 -2.242498 8.956744 4.125403 36 1 0 -2.739547 7.104412 8.979629 37 1 0 -0.985678 6.851866 10.484657 38 1 0 0.697486 5.832411 11.965096 39 1 0 3.163817 4.934642 8.549073 40 1 0 1.454559 5.937046 7.061516 41 1 0 1.972607 8.706130 2.481041 42 1 0 0.543386 10.955659 -0.885228 43 1 0 -1.529823 11.547839 0.425535 44 1 0 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6.302312 9.520370 4.940261 5.874747 18 C 2.541740 6.310404 8.754518 4.026003 5.293377 19 C 8.184113 11.505263 12.134480 7.885884 9.077392 20 C 3.979965 7.583806 9.424295 4.683525 5.988101 21 C 4.700463 8.667756 10.762974 5.996103 6.959899 22 C 6.075074 9.888244 11.539804 6.874517 7.862356 23 C 6.759603 10.151820 11.112235 6.676460 7.915870 24 C 6.290312 9.249871 9.821255 5.529384 7.076757 25 C 4.973013 7.936108 8.907049 4.400209 6.065574 26 C 5.254815 2.375976 3.627872 2.357673 2.958185 27 C 6.423557 3.626432 2.351183 2.647272 3.572671 28 C 7.602497 4.082148 1.346378 4.033710 4.571776 29 C 7.848462 3.620339 2.355936 4.946551 5.045833 30 C 6.926593 2.346916 3.614131 4.796957 4.628484 31 C 5.593944 1.355652 4.073115 3.684536 3.622258 32 H 7.993297 6.874456 6.524155 4.708074 3.122816 33 H 6.729179 3.345729 4.853803 4.246170 2.133525 34 H 4.077085 4.769214 5.746980 0.978850 3.236701 35 H 2.858964 2.265115 6.244414 3.361210 4.105457 36 H 2.451050 7.214459 10.600104 6.001615 6.793129 37 H 4.426898 8.677701 11.295098 6.499812 7.202972 38 H 6.776660 10.749609 12.580365 7.893299 8.701921 39 H 7.115661 9.692839 9.658098 5.724984 7.417026 40 H 4.911203 7.321499 7.914959 3.567291 5.593106 41 H 6.561668 4.514848 2.592999 2.248545 3.694381 42 H 8.887282 4.508544 2.599758 5.991413 6.008513 43 H 7.368517 2.559789 4.514131 5.766997 5.365267 44 H 4.108706 2.313054 6.128133 3.364916 2.072395 45 H 3.472751 3.844695 6.735620 2.717705 2.046492 46 H 4.221843 4.646605 5.538221 2.604087 5.144198 47 H 3.518546 4.379306 6.626877 3.933270 5.938441 48 H 4.646067 3.475185 4.927560 3.337889 5.216113 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428680 6.389681 0.000000 9 N 9.081740 11.159617 7.616890 0.000000 10 C 1.321598 1.358164 5.709048 9.847541 0.000000 11 C 2.203397 1.322046 5.621575 11.239024 2.086615 12 C 2.430501 3.595007 3.343635 9.958967 3.466766 13 C 3.268433 4.342377 2.936232 9.932566 4.233657 14 C 4.599307 5.839094 2.466974 10.019208 5.691046 15 C 5.704436 6.833320 3.156328 10.327282 6.707233 16 C 4.710481 6.397721 1.304289 8.879951 5.968040 17 C 5.996148 8.001304 2.305012 7.760184 7.316615 18 C 5.206879 7.320628 1.376171 6.856120 6.511090 19 C 8.152262 10.289627 6.471215 1.163350 9.004959 20 C 5.574364 7.804122 2.454857 5.389467 6.796844 21 C 6.461362 8.718343 3.724409 4.831537 7.647342 22 C 7.174229 9.428690 4.867729 3.509043 8.249718 23 C 7.105863 9.309513 5.075062 2.592283 8.080152 24 C 6.307374 8.456554 4.238823 3.509302 7.275987 25 C 5.491244 7.665141 2.858262 4.832204 6.594097 26 C 3.957184 4.230311 4.394356 11.253171 4.541229 27 C 4.285923 4.257654 5.157056 11.402372 4.592349 28 C 5.350032 4.781149 6.511977 12.711330 5.402319 29 C 6.050676 5.253969 7.185976 13.809652 6.094388 30 C 5.822847 5.227415 6.663072 13.695300 6.055155 31 C 4.845993 4.735314 5.331352 12.482858 5.328964 32 H 2.100625 2.150666 6.334734 9.547817 1.081667 33 H 3.230928 2.150416 6.103822 12.181890 3.146738 34 H 3.243111 4.991773 1.871848 8.084175 4.357732 35 H 5.084458 6.085142 3.317763 10.924886 6.118961 36 H 6.860077 8.892980 3.349006 7.722099 8.169896 37 H 6.823487 9.041535 4.066002 5.637485 8.039287 38 H 7.994576 10.235003 5.828119 3.490093 9.041236 39 H 6.579977 8.606317 4.881070 3.490951 7.420872 40 H 5.109760 7.162025 2.511454 5.648263 6.180098 41 H 4.072191 4.329048 4.902321 10.586738 4.387539 42 H 6.987820 5.959497 8.262293 14.807525 6.901813 43 H 6.627962 5.917295 7.425744 14.614050 6.839231 44 H 3.262678 3.967536 4.052631 10.891570 4.125049 45 H 2.527356 4.201094 2.745520 9.134497 3.762619 46 H 5.591150 6.853131 2.959126 9.580188 6.575816 47 H 6.617722 7.836890 3.472849 10.541529 7.685004 48 H 6.028959 6.810027 4.157515 11.270938 6.880144 11 12 13 14 15 11 C 0.000000 12 C 2.515770 0.000000 13 C 3.324620 1.554222 0.000000 14 C 4.741730 2.544915 1.562861 0.000000 15 C 5.811139 3.913760 2.553551 1.532996 0.000000 16 C 5.413852 2.953154 2.505731 1.501884 2.481028 17 C 7.162727 4.732637 4.781302 3.914689 4.691839 18 C 6.619506 4.331706 4.226563 3.661955 4.345264 19 C 10.280817 8.883315 8.850638 8.888964 9.227987 20 C 7.321060 5.299350 5.225550 4.916097 5.463664 21 C 8.295326 6.323313 6.462100 6.129647 6.763730 22 C 9.166611 7.399332 7.522791 7.323875 7.871944 23 C 9.169379 7.597785 7.555066 7.514599 7.902859 24 C 8.297979 6.772612 6.532883 6.569563 6.831069 25 C 7.331694 5.582482 5.284251 5.209775 5.523471 26 C 3.187088 2.502825 1.520208 2.534756 3.001390 27 C 3.557523 3.558764 2.529382 3.631771 3.688129 28 C 4.185424 4.691577 3.804258 4.784194 4.697679 29 C 4.494121 5.048806 4.347020 5.135730 5.138166 30 C 4.200499 4.366724 3.844402 4.425718 4.666245 31 C 3.551861 3.092123 2.557076 3.118734 3.625089 32 H 3.131246 4.454038 5.157537 6.595831 7.552593 33 H 1.080664 2.847596 3.526534 4.801368 5.821345 34 H 4.364759 2.663512 1.921355 2.472136 3.048942 35 H 4.863021 2.745063 2.170144 1.093044 2.158205 36 H 8.081081 5.685933 5.840124 4.953268 5.697656 37 H 8.534800 6.468555 6.753654 6.299215 7.052479 38 H 9.998027 8.253992 8.482706 8.257837 8.857735 39 H 8.554701 7.242252 6.880385 7.045076 7.164534 40 H 6.798227 5.117234 4.578745 4.582195 4.735972 41 H 3.863783 3.802594 2.722958 3.875165 3.838180 42 H 5.318124 6.093952 5.431341 6.189489 6.109500 43 H 4.863867 5.049452 4.694523 5.099557 5.379638 44 H 2.727860 1.090508 2.193505 2.811134 4.225805 45 H 3.309893 1.091115 2.181703 2.753217 4.188193 46 H 5.988427 4.210902 2.772399 2.166508 1.092399 47 H 6.772870 4.711506 3.507575 2.172276 1.092945 48 H 5.768976 4.233586 2.815853 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726415 6.610153 5.692775 0.000000 20 C 3.590448 2.535615 1.466761 4.226117 0.000000 21 C 4.716928 3.032162 2.500745 3.716796 1.403202 22 C 5.971899 4.410160 3.771767 2.451249 2.424116 23 C 6.314501 5.205639 4.263852 1.428932 2.797185 24 C 5.532192 4.942877 3.760028 2.451194 2.424733 25 C 4.148585 3.760436 2.481918 3.717146 1.402993 26 C 3.850544 6.217396 5.715597 10.202031 6.705088 27 C 4.868775 7.214293 6.515893 10.419006 7.308429 28 C 6.129092 8.515550 7.875195 11.751056 8.693012 29 C 6.577133 8.977060 8.523961 12.809240 9.494924 30 C 5.864792 8.201906 7.933823 12.641618 9.044844 31 C 4.514013 6.830176 6.574583 11.406406 7.713088 32 H 6.758723 7.926892 7.031322 8.800979 7.105741 33 H 5.676862 7.564043 7.156356 11.193154 8.008735 34 H 2.412581 4.131548 3.108343 7.020821 3.706415 35 H 2.121051 4.272452 4.332268 9.781109 5.694181 36 H 3.491443 1.081058 2.215521 6.611643 2.942263 37 H 4.824476 2.746884 2.727972 4.584403 2.163214 38 H 6.862375 5.077628 4.648240 2.673125 3.409001 39 H 6.175217 5.882381 4.631248 2.673439 3.409764 40 H 3.766964 4.026878 2.681386 4.593311 2.152999 41 H 4.889194 7.110243 6.236238 9.646783 6.839685 42 H 7.644925 10.048578 9.603925 13.824360 10.567539 43 H 6.510091 8.765731 8.639057 13.542076 9.826073 44 H 3.359275 5.080057 4.953181 9.799767 6.063414 45 H 2.559118 3.872549 3.486213 8.044695 4.415630 46 H 2.756283 4.797754 4.168790 8.517902 5.050189 47 H 2.702931 4.532667 4.420977 9.432968 5.596821 48 H 3.435155 5.726840 5.396879 10.189245 6.502772 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411227 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967972 8.999637 8.949172 7.849389 6.649533 27 C 8.626943 9.520541 9.268552 8.057356 6.989109 28 C 10.013241 10.904842 10.627424 9.395439 8.354289 29 C 10.780182 11.772921 11.622208 10.444004 9.319462 30 C 10.267457 11.363559 11.376840 10.291310 9.073643 31 C 8.911894 10.034647 10.110747 9.076581 7.823974 32 H 7.865404 8.297444 8.021006 7.270863 6.783113 33 H 9.012754 9.970615 10.030402 9.139872 8.091186 34 H 5.029800 5.920522 5.767946 4.661179 3.470792 35 H 6.797956 8.064100 8.383657 7.524503 6.151329 36 H 2.940045 4.261538 5.278859 5.290427 4.290535 37 H 1.085433 2.135516 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144950 1.084695 41 H 8.174249 8.951516 8.567814 7.305558 6.341036 42 H 11.858748 12.839025 12.658808 11.460792 10.359805 43 H 11.003313 12.152295 12.248382 11.207902 9.956665 44 H 7.008980 8.164318 8.484996 7.726784 6.498042 45 H 5.334376 6.431909 6.740067 6.042509 4.861866 46 H 6.414693 7.393625 7.255638 6.089190 4.861867 47 H 6.811106 7.960426 8.092335 7.110064 5.798244 48 H 7.818068 8.910432 8.888890 7.764419 6.488261 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507278 5.412196 6.187507 6.972810 7.047343 33 H 3.029410 3.508798 3.876247 3.858907 3.416969 34 H 3.192587 3.612350 4.998959 5.878808 5.632094 35 H 2.761867 4.048083 5.009125 5.062324 4.101983 36 H 7.271814 8.289961 9.586954 10.019029 9.199574 37 H 8.272356 9.073374 10.446759 11.099623 10.461939 38 H 9.975254 10.539582 11.924873 12.764232 12.310574 39 H 8.075257 8.096825 9.378978 10.520023 10.510159 40 H 5.840300 6.067386 7.410410 8.422133 8.265140 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383488 2.165420 1.084906 44 H 2.739429 3.977594 4.907963 4.960369 4.030944 45 H 3.453173 4.465097 5.683943 6.108618 5.413809 46 H 3.330034 3.685494 4.786082 5.491236 5.257726 47 H 4.009206 4.748958 5.679613 6.002466 5.433545 48 H 2.665091 3.207628 3.966944 4.283534 3.885935 31 32 33 34 35 31 C 0.000000 32 H 6.363712 0.000000 33 H 2.966033 4.162851 0.000000 34 H 4.428286 4.985631 4.936315 0.000000 35 H 2.822195 7.099960 4.713781 3.478327 0.000000 36 H 7.829354 8.731991 8.488222 5.171440 5.219358 37 H 9.082485 8.325766 9.186843 5.558679 6.815439 38 H 10.966871 9.046337 10.806816 6.942781 8.936764 39 H 9.374291 7.323990 9.421172 4.961538 8.060670 40 H 7.073778 6.435822 7.515839 2.703055 5.604245 41 H 3.371248 5.057588 4.094076 3.176230 4.531429 42 H 3.392062 7.729903 4.620957 6.934223 6.071510 43 H 2.137773 7.851786 3.940323 6.552803 4.572822 44 H 2.797356 5.163323 2.684246 3.641853 2.564911 45 H 4.096417 4.613597 3.793024 2.552825 3.055639 46 H 4.260105 7.310223 6.158667 2.615571 3.063796 47 H 4.433334 8.529888 6.745868 3.862379 2.517328 48 H 3.079621 7.764990 5.621535 3.717257 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324854 0.000000 38 H 4.726965 2.462525 0.000000 39 H 6.304204 4.963924 4.307898 0.000000 40 H 4.757355 4.302272 4.962781 2.477742 0.000000 41 H 8.185447 8.731988 9.991571 7.243212 5.377449 42 H 11.087162 12.184146 13.834819 11.494578 9.442851 43 H 9.714937 11.114593 13.068607 11.478524 9.188241 44 H 5.965966 7.011572 8.965275 8.253414 6.074697 45 H 4.771307 5.428309 7.243960 6.627395 4.575230 46 H 5.813991 6.860849 8.424721 6.308643 3.967733 47 H 5.432692 7.011846 8.900473 7.515348 5.116997 48 H 6.732078 8.111634 9.907423 8.018034 5.634598 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465624 5.956984 4.509840 0.000000 45 H 4.539656 7.164245 6.067672 1.773165 0.000000 46 H 3.523844 6.455150 6.092755 4.758792 4.400553 47 H 4.916981 6.925712 6.014404 4.911375 4.844927 48 H 3.563089 5.188417 4.586176 4.420197 4.745672 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327058 0.0737501 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8660521343 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8116456626 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= 0.000028 0.000005 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3450. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2410 606. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3450. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 2836 2429. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000286 -0.000002984 -0.000001906 2 9 -0.000000513 -0.000001583 -0.000000924 3 9 0.000002111 0.000002621 0.000001296 4 8 0.000000610 0.000000753 0.000000442 5 7 -0.000001904 0.000000579 0.000000934 6 7 -0.000002441 0.000001576 0.000001256 7 7 -0.000002744 0.000002322 0.000001906 8 7 0.000000353 -0.000000861 -0.000000658 9 7 0.000000098 0.000001988 0.000001212 10 6 -0.000002718 0.000002145 0.000001933 11 6 -0.000002488 0.000001012 0.000001104 12 6 -0.000001349 -0.000000240 0.000000054 13 6 0.000000050 -0.000000179 -0.000000133 14 6 0.000000777 -0.000001244 -0.000000977 15 6 0.000002278 -0.000001195 -0.000001183 16 6 0.000000504 -0.000001683 -0.000001013 17 6 -0.000000320 -0.000002576 -0.000001495 18 6 0.000000092 -0.000001374 -0.000001017 19 6 0.000000237 0.000001325 0.000000996 20 6 0.000000023 -0.000000669 -0.000000491 21 6 -0.000000692 -0.000001090 -0.000000524 22 6 -0.000000815 -0.000000323 -0.000000081 23 6 0.000000090 0.000000704 0.000000348 24 6 0.000000799 0.000001117 0.000000471 25 6 0.000000750 0.000000450 0.000000124 26 6 0.000000516 0.000000175 -0.000000011 27 6 0.000001082 0.000001256 0.000000679 28 6 0.000001537 0.000001570 0.000000679 29 6 0.000001088 0.000000872 0.000000347 30 6 0.000000387 -0.000000214 -0.000000155 31 6 0.000000253 -0.000000573 -0.000000410 32 1 -0.000002980 0.000003064 0.000002498 33 1 -0.000002292 0.000000707 0.000000819 34 1 0.000000550 0.000000490 0.000000125 35 1 0.000000372 -0.000001999 -0.000001321 36 1 -0.000000749 -0.000003136 -0.000001863 37 1 -0.000001300 -0.000001912 -0.000000959 38 1 -0.000001232 -0.000000705 -0.000000194 39 1 0.000001402 0.000001943 0.000000988 40 1 0.000001346 0.000000711 0.000000246 41 1 0.000001466 0.000001841 0.000000909 42 1 0.000001375 0.000001142 0.000000463 43 1 0.000000165 -0.000000817 -0.000000552 44 1 -0.000001817 -0.000001043 -0.000000278 45 1 -0.000001703 -0.000000644 -0.000000145 46 1 0.000002707 -0.000000426 -0.000000759 47 1 0.000002734 -0.000001923 -0.000001714 48 1 0.000002594 -0.000000968 -0.000001068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003136 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000193 RMS 0.000000039 Search for a local minimum. Step number 116 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 116 DE= 2.86D-11 DEPred=-1.82D-11 R=-1.57D+00 Trust test=-1.57D+00 RLast= 8.29D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-2.95714956D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.39759547D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002151 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 0.00000 0.00000 -0.00000 -0.00000 3.27922 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R4 2.54429 -0.00000 0.00000 -0.00000 -0.00000 2.54428 R5 2.65515 -0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.84976 -0.00000 0.00000 -0.00000 -0.00000 1.84976 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54119 0.00000 0.00000 0.00000 0.00000 2.54119 R9 2.72580 -0.00000 0.00000 -0.00000 -0.00000 2.72580 R10 2.49746 -0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49830 0.00000 0.00000 0.00000 0.00000 2.49830 R13 2.46475 -0.00000 0.00000 0.00000 0.00000 2.46475 R14 2.60059 -0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19841 -0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70029 0.00000 0.00000 0.00000 0.00000 2.70029 R33 2.65167 0.00000 0.00000 0.00000 0.00000 2.65167 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65140 0.00000 0.00000 0.00000 0.00000 2.65140 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64971 0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 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 1.56443 -0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85047 -0.00000 0.00000 -0.00000 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0.03241 -0.00000 0.00000 -0.00000 -0.00000 0.03241 D103 0.00100 -0.00000 0.00000 0.00000 0.00000 0.00100 D104 3.13693 0.00000 0.00000 0.00000 0.00000 3.13693 D105 -0.02773 0.00000 0.00000 0.00000 0.00000 -0.02773 D106 3.10241 0.00000 0.00000 0.00000 0.00000 3.10241 D107 -3.13141 0.00000 0.00000 -0.00000 -0.00000 -3.13141 D108 -0.00128 0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.13922 0.00000 0.00000 0.00000 0.00000 3.13922 D110 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D111 0.00334 -0.00000 0.00000 0.00000 0.00000 0.00334 D112 -3.13584 -0.00000 0.00000 -0.00000 -0.00000 -3.13584 D113 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D114 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D115 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 D116 3.14016 0.00000 0.00000 -0.00000 -0.00000 3.14016 D117 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D120 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D121 3.13079 0.00000 0.00000 0.00000 0.00000 3.13079 D122 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D123 -0.00976 0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.105548D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995443 7.984296 6.706312 2 9 0 -2.014303 10.796746 2.824213 3 9 0 2.463717 9.476340 0.054262 4 8 0 1.049213 8.394200 4.507364 5 7 0 1.083044 11.160031 5.095515 6 7 0 2.108689 10.875571 5.924570 7 7 0 2.700888 12.490022 4.453939 8 7 0 -0.529430 7.361505 6.476604 9 7 0 3.814991 4.264243 11.912596 10 6 0 3.051108 11.699973 5.501689 11 6 0 1.454096 12.114978 4.224471 12 6 0 -0.144467 10.404113 5.144604 13 6 0 -0.084092 9.167666 4.204839 14 6 0 -1.387655 8.322025 4.372604 15 6 0 -1.376632 7.099760 3.447387 16 6 0 -1.519682 7.874243 5.800090 17 6 0 -2.201416 7.296716 8.061957 18 6 0 -0.888168 7.035722 7.764633 19 6 0 3.016091 4.736464 11.211062 20 6 0 0.111764 6.450627 8.664182 21 6 0 -0.089871 6.417276 10.052421 22 6 0 0.857256 5.852824 10.892009 23 6 0 2.034532 5.316028 10.349380 24 6 0 2.251870 5.351070 8.964602 25 6 0 1.295164 5.914830 8.134205 26 6 0 0.062853 9.644523 2.768856 27 6 0 1.203638 9.323504 2.033379 28 6 0 1.350555 9.800483 0.738758 29 6 0 0.394164 10.599678 0.128420 30 6 0 -0.749353 10.926288 0.851616 31 6 0 -0.894021 10.448226 2.145028 32 1 0 4.024364 11.736116 5.972295 33 1 0 0.792828 12.501720 3.462244 34 1 0 0.850013 7.941971 5.352323 35 1 0 -2.242500 8.956751 4.125405 36 1 0 -2.739550 7.104405 8.979625 37 1 0 -0.985705 6.851813 10.484651 38 1 0 0.697461 5.832364 11.965090 39 1 0 3.163849 4.934704 8.549079 40 1 0 1.454589 5.937102 7.061522 41 1 0 1.972596 8.706122 2.481030 42 1 0 0.543370 10.955648 -0.885238 43 1 0 -1.529830 11.547842 0.425533 44 1 0 -0.974919 11.057101 4.874118 45 1 0 -0.276429 10.078956 6.177750 46 1 0 -0.498375 6.482908 3.651086 47 1 0 -2.273734 6.494765 3.601391 48 1 0 -1.346481 7.412754 2.400484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893180 0.000000 3 F 8.733751 5.428514 0.000000 4 O 4.621973 4.241504 4.796037 0.000000 5 N 5.414242 3.858024 5.491385 2.827876 0.000000 6 N 5.918003 5.159214 6.045197 3.047649 1.349147 7 N 7.604139 5.268417 5.338136 4.416633 2.190415 8 N 2.553793 5.229311 7.394453 2.726991 4.351583 9 N 9.344849 12.619547 13.023517 8.918718 10.074126 10 C 7.198483 5.800266 5.913040 3.990540 2.080815 11 C 6.558998 3.965885 5.037101 3.753418 1.344738 12 C 4.052470 3.005772 5.794391 2.422952 1.442429 13 C 4.016678 2.878497 4.879949 1.405044 2.474879 14 C 2.853986 2.985708 5.900305 2.441658 3.831610 15 C 3.744803 3.802983 5.648868 2.946837 5.025150 16 C 1.735287 4.200181 7.172777 2.922451 4.250531 17 C 1.714940 6.302316 9.520368 4.940262 5.874748 18 C 2.541741 6.310407 8.754517 4.026004 5.293372 19 C 8.184114 11.505265 12.134485 7.885887 9.077378 20 C 3.979966 7.583808 9.424295 4.683526 5.988092 21 C 4.700462 8.667767 10.762986 5.996115 6.959911 22 C 6.075073 9.888253 11.539816 6.874528 7.862363 23 C 6.759604 10.151821 11.112239 6.676462 7.915857 24 C 6.290314 9.249865 9.821247 5.529376 7.076723 25 C 4.973015 7.936101 8.907040 4.400198 6.065539 26 C 5.254816 2.375976 3.627872 2.357673 2.958192 27 C 6.423556 3.626432 2.351183 2.647273 3.572681 28 C 7.602496 4.082149 1.346378 4.033711 4.571790 29 C 7.848461 3.620339 2.355936 4.946552 5.045849 30 C 6.926594 2.346916 3.614131 4.796957 4.628498 31 C 5.593946 1.355652 4.073115 3.684536 3.622268 32 H 7.993286 6.874470 6.524211 4.708073 3.122816 33 H 6.729197 3.345745 4.853776 4.246143 2.133525 34 H 4.077084 4.769213 5.746980 0.978850 3.236690 35 H 2.858964 2.265118 6.244410 3.361209 4.105460 36 H 2.451049 7.214462 10.600102 6.001618 6.793131 37 H 4.426896 8.677720 11.295117 6.499832 7.203003 38 H 6.776659 10.749623 12.580384 7.893315 8.701940 39 H 7.115664 9.692826 9.658083 5.724968 7.416976 40 H 4.911207 7.321484 7.914937 3.567265 5.593050 41 H 6.561665 4.514848 2.592999 2.248546 3.694388 42 H 8.887281 4.508544 2.599758 5.991414 6.008529 43 H 7.368519 2.559790 4.514131 5.766998 5.365281 44 H 4.108720 2.313053 6.128135 3.364916 2.072396 45 H 3.472753 3.844690 6.735626 2.717705 2.046490 46 H 4.221839 4.646607 5.538210 2.604089 5.144195 47 H 3.518537 4.379310 6.626867 3.933270 5.938440 48 H 4.646062 3.475189 4.927550 3.337892 5.216116 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428665 6.389664 0.000000 9 N 9.081717 11.159580 7.616891 0.000000 10 C 1.321598 1.358164 5.709030 9.847504 0.000000 11 C 2.203397 1.322046 5.621564 11.239000 2.086615 12 C 2.430500 3.595007 3.343634 9.958967 3.466765 13 C 3.268440 4.342374 2.936232 9.932569 4.233660 14 C 4.599306 5.839093 2.466974 10.019211 5.691045 15 C 5.704441 6.833318 3.156330 10.327288 6.707235 16 C 4.710472 6.397715 1.304289 8.879953 5.968030 17 C 5.996135 8.001301 2.305012 7.760185 7.316602 18 C 5.206863 7.320614 1.376171 6.856121 6.511071 19 C 8.152239 10.289592 6.471217 1.163350 9.004922 20 C 5.574344 7.804101 2.454857 5.389468 6.796818 21 C 6.461363 8.718347 3.724412 4.831537 7.647339 22 C 7.174226 9.428685 4.867732 3.509043 8.249709 23 C 7.105840 9.309481 5.075064 2.592283 8.080117 24 C 6.307330 8.456496 4.238822 3.509303 7.275928 25 C 5.491198 7.665087 2.858261 4.832205 6.594040 26 C 3.957203 4.230320 4.394356 11.253174 4.541247 27 C 4.285953 4.257664 5.157054 11.402377 4.592377 28 C 5.350068 4.781170 6.511976 12.711335 5.402356 29 C 6.050708 5.253998 7.185975 13.809656 6.094426 30 C 5.822872 5.227443 6.663072 13.695304 6.055185 31 C 4.846011 4.735332 5.331352 12.482860 5.328985 32 H 2.100625 2.150666 6.334713 9.547769 1.081667 33 H 3.230928 2.150416 6.103814 12.181869 3.146738 34 H 3.243106 4.991753 1.871847 8.084179 4.357718 35 H 5.084458 6.085148 3.317763 10.924887 6.118964 36 H 6.860064 8.892978 3.349007 7.722101 8.169884 37 H 6.823507 9.041562 4.066007 5.637484 8.039305 38 H 7.994585 10.235014 5.828123 3.490093 9.041242 39 H 6.579917 8.606238 4.881068 3.490953 7.420793 40 H 5.109695 7.161948 2.511450 5.648263 6.180019 41 H 4.072223 4.329051 4.902319 10.586743 4.387564 42 H 6.987855 5.959530 8.262292 14.807530 6.901855 43 H 6.627984 5.917325 7.425744 14.614053 6.839262 44 H 3.262674 3.967540 4.052635 10.891571 4.125049 45 H 2.527347 4.201093 2.745517 9.134498 3.762614 46 H 5.591154 6.853122 2.959129 9.580196 6.575815 47 H 6.617723 7.836888 3.472849 10.541533 7.685003 48 H 6.028970 6.810031 4.157518 11.270944 6.880153 11 12 13 14 15 11 C 0.000000 12 C 2.515771 0.000000 13 C 3.324613 1.554222 0.000000 14 C 4.741728 2.544916 1.562860 0.000000 15 C 5.811135 3.913761 2.553552 1.532997 0.000000 16 C 5.413849 2.953155 2.505731 1.501884 2.481028 17 C 7.162731 4.732643 4.781305 3.914689 4.691835 18 C 6.619500 4.331709 4.226565 3.661955 4.345263 19 C 10.280795 8.883315 8.850641 8.888966 9.227992 20 C 7.321048 5.299352 5.225552 4.916098 5.463666 21 C 8.295338 6.323331 6.462112 6.129651 6.763728 22 C 9.166616 7.399347 7.522802 7.323879 7.871944 23 C 9.169358 7.597785 7.555069 7.514601 7.902863 24 C 8.297935 6.772596 6.532876 6.569563 6.831077 25 C 7.331651 5.582465 5.284241 5.209774 5.523479 26 C 3.187087 2.502826 1.520208 2.534755 3.001389 27 C 3.557519 3.558768 2.529382 3.631768 3.688123 28 C 4.185427 4.691582 3.804259 4.784190 4.697672 29 C 4.494132 5.048809 4.347020 5.135727 5.138160 30 C 4.200514 4.366726 3.844402 4.425717 4.666242 31 C 3.551872 3.092124 2.557076 3.118734 3.625089 32 H 3.131246 4.454038 5.157543 6.595831 7.552597 33 H 1.080664 2.847597 3.526521 4.801366 5.821336 34 H 4.364739 2.663509 1.921354 2.472135 3.048943 35 H 4.863027 2.745063 2.170143 1.093044 2.158205 36 H 8.081088 5.685940 5.840127 4.953267 5.697651 37 H 8.534833 6.468587 6.753675 6.299222 7.052474 38 H 9.998046 8.254015 8.482722 8.257842 8.857733 39 H 8.554637 7.242226 6.880371 7.045074 7.164544 40 H 6.798161 5.117200 4.578724 4.582192 4.735985 41 H 3.863771 3.802598 2.722959 3.875161 3.838173 42 H 5.318138 6.093956 5.431341 6.189486 6.109493 43 H 4.863886 5.049453 4.694523 5.099557 5.379637 44 H 2.727867 1.090508 2.193507 2.811140 4.225811 45 H 3.309894 1.091115 2.181702 2.753213 4.188190 46 H 5.988416 4.210903 2.772399 2.166508 1.092399 47 H 6.772868 4.711506 3.507575 2.172276 1.092945 48 H 5.768974 4.233588 2.815855 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726416 6.610154 5.692776 0.000000 20 C 3.590448 2.535615 1.466761 4.226118 0.000000 21 C 4.716930 3.032159 2.500745 3.716796 1.403202 22 C 5.971901 4.410158 3.771767 2.451250 2.424116 23 C 6.314502 5.205640 4.263852 1.428932 2.797185 24 C 5.532192 4.942880 3.760029 2.451195 2.424734 25 C 4.148584 3.760439 2.481919 3.717147 1.402993 26 C 3.850544 6.217397 5.715599 10.202034 6.705089 27 C 4.868772 7.214293 6.515893 10.419010 7.308430 28 C 6.129090 8.515550 7.875195 11.751061 8.693013 29 C 6.577131 8.977060 8.523961 12.809244 9.494925 30 C 5.864791 8.201908 7.933824 12.641621 9.044846 31 C 4.514013 6.830179 6.574585 11.406408 7.713090 32 H 6.758710 7.926872 7.031297 8.800933 7.105708 33 H 5.676863 7.564055 7.156356 11.193135 8.008728 34 H 2.412580 4.131549 3.108343 7.020825 3.706417 35 H 2.121051 4.272452 4.332268 9.781111 5.694181 36 H 3.491442 1.081058 2.215522 6.611646 2.942264 37 H 4.824480 2.746878 2.727973 4.584402 2.163215 38 H 6.862377 5.077624 4.648240 2.673125 3.409001 39 H 6.175216 5.882385 4.631249 2.673440 3.409764 40 H 3.766963 4.026883 2.681387 4.593311 2.152999 41 H 4.889191 7.110242 6.236237 9.646788 6.839686 42 H 7.644923 10.048578 9.603925 13.824364 10.567540 43 H 6.510092 8.765733 8.639059 13.542079 9.826075 44 H 3.359282 5.080070 4.953189 9.799769 6.063420 45 H 2.559114 3.872554 3.486214 8.044696 4.415632 46 H 2.756284 4.797751 4.168790 8.517909 5.050192 47 H 2.702930 4.532659 4.420974 9.432972 5.596820 48 H 3.435155 5.726836 5.396878 10.189251 6.502774 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411228 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967984 8.999648 8.949175 7.849382 6.649524 27 C 8.626955 9.520552 9.268555 8.057349 6.989099 28 C 10.013252 10.904854 10.627427 9.395432 8.354280 29 C 10.780194 11.772932 11.622211 10.443997 9.319453 30 C 10.267468 11.363569 11.376842 10.291304 9.073635 31 C 8.911906 10.034657 10.110750 9.076575 7.823966 32 H 7.865393 8.297426 8.020962 7.270794 6.783049 33 H 9.012771 9.970625 10.030386 9.139833 8.091148 34 H 5.029811 5.920532 5.767949 4.661173 3.470782 35 H 6.797960 8.064104 8.383658 7.524501 6.151327 36 H 2.940041 4.261535 5.278862 5.290433 4.290541 37 H 1.085433 2.135515 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395891 2.144949 1.084694 41 H 8.174261 8.951528 8.567818 7.305550 6.341026 42 H 11.858760 12.839036 12.658811 11.460785 10.359796 43 H 11.003325 12.152305 12.248384 11.207896 9.956658 44 H 7.009001 8.164335 8.484999 7.726773 6.498030 45 H 5.334395 6.431925 6.740068 6.042495 4.861848 46 H 6.414692 7.393626 7.255644 6.089200 4.861878 47 H 6.811097 7.960420 8.092337 7.110075 5.798255 48 H 7.818068 8.910434 8.888895 7.764426 6.488268 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507301 5.412232 6.187555 6.972856 7.047379 33 H 3.029395 3.508772 3.876225 3.858897 3.416971 34 H 3.192586 3.612350 4.998959 5.878807 5.632094 35 H 2.761867 4.048080 5.009123 5.062322 4.101982 36 H 7.271816 8.289962 9.586954 10.019028 9.199576 37 H 8.272376 9.073394 10.446779 11.099642 10.461958 38 H 9.975270 10.539600 11.924891 12.764249 12.310590 39 H 8.075243 8.096810 9.378963 10.520009 10.510145 40 H 5.840280 6.067364 7.410389 8.422115 8.265123 41 H 2.147221 1.082981 2.149436 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383489 2.165420 1.084906 44 H 2.739430 3.977596 4.907965 4.960371 4.030944 45 H 3.453173 4.465100 5.683947 6.108621 5.413809 46 H 3.330032 3.685487 4.786074 5.491230 5.257723 47 H 4.009205 4.748952 5.679605 6.002460 5.433544 48 H 2.665091 3.207622 3.966937 4.283527 3.885933 31 32 33 34 35 31 C 0.000000 32 H 6.363736 0.000000 33 H 2.966034 4.162851 0.000000 34 H 4.428285 4.985619 4.936292 0.000000 35 H 2.822195 7.099962 4.713789 3.478325 0.000000 36 H 7.829356 8.731970 8.488238 5.171441 5.219357 37 H 9.082505 8.325777 9.186883 5.558696 6.815446 38 H 10.966887 9.046334 10.806840 6.942795 8.936768 39 H 9.374278 7.323899 9.421112 4.961526 8.060667 40 H 7.073762 6.435738 7.515779 2.703030 5.604241 41 H 3.371248 5.057623 4.094045 3.176230 4.531426 42 H 3.392061 7.729955 4.620949 6.934222 6.071508 43 H 2.137773 7.851821 3.940335 6.552802 4.572822 44 H 2.797356 5.163322 2.684259 3.641853 2.564917 45 H 4.096416 4.613590 3.793029 2.552823 3.055634 46 H 4.260104 7.310224 6.158650 2.615573 3.063796 47 H 4.433334 8.529888 6.745864 3.862378 2.517328 48 H 3.079621 7.765003 5.621526 3.717259 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324840 0.000000 38 H 4.726959 2.462524 0.000000 39 H 6.304212 4.963924 4.307899 0.000000 40 H 4.757364 4.302272 4.962781 2.477741 0.000000 41 H 8.185447 8.732007 9.991589 7.243196 5.377425 42 H 11.087161 12.184166 13.834837 11.494564 9.442833 43 H 9.714939 11.114613 13.068622 11.478511 9.188226 44 H 5.965979 7.011608 8.965301 8.253392 6.074671 45 H 4.771312 5.428344 7.243984 6.627370 4.575197 46 H 5.813987 6.860845 8.424719 6.308657 3.967750 47 H 5.432683 7.011831 8.900463 7.515365 5.117019 48 H 6.732074 8.111632 9.907423 8.018044 5.634608 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465626 5.956985 4.509840 0.000000 45 H 4.539661 7.164248 6.067672 1.773165 0.000000 46 H 3.523835 6.455143 6.092754 4.758796 4.400551 47 H 4.916974 6.925705 6.014404 4.911381 4.844923 48 H 3.563083 5.188410 4.586175 4.420202 4.745670 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327056 0.0737501 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8658886373 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8114822007 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= -0.000021 -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 3.00D-15 for 1008. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 2379 2205. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1450. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1715 1447. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000167 -0.000003067 -0.000001826 2 9 -0.000000440 -0.000001621 -0.000000948 3 9 0.000002205 0.000002621 0.000001239 4 8 0.000000681 0.000000756 0.000000175 5 7 -0.000002281 0.000000891 0.000000685 6 7 -0.000001929 0.000001262 0.000001272 7 7 -0.000002815 0.000001938 0.000001768 8 7 0.000000375 -0.000000882 -0.000000648 9 7 0.000000078 0.000001985 0.000001179 10 6 -0.000002737 0.000002492 0.000002123 11 6 -0.000002399 0.000001200 0.000001298 12 6 -0.000001483 -0.000000539 -0.000000058 13 6 0.000000225 -0.000000080 -0.000000163 14 6 0.000000765 -0.000001314 -0.000000937 15 6 0.000002294 -0.000001023 -0.000001025 16 6 0.000000276 -0.000001700 -0.000001204 17 6 -0.000000454 -0.000002490 -0.000001657 18 6 0.000000014 -0.000001429 -0.000000718 19 6 0.000000178 0.000001401 0.000000932 20 6 0.000000035 -0.000000681 -0.000000343 21 6 -0.000000715 -0.000001003 -0.000000698 22 6 -0.000000505 -0.000000457 -0.000000170 23 6 -0.000000059 0.000000741 0.000000484 24 6 0.000000775 0.000001091 0.000000563 25 6 0.000000738 0.000000386 0.000000133 26 6 0.000000480 0.000000186 0.000000079 27 6 0.000001328 0.000001244 0.000000483 28 6 0.000001232 0.000001614 0.000000932 29 6 0.000001208 0.000000856 0.000000286 30 6 0.000000560 -0.000000246 -0.000000266 31 6 -0.000000034 -0.000000476 -0.000000299 32 1 -0.000003015 0.000003065 0.000002455 33 1 -0.000002295 0.000000706 0.000000876 34 1 0.000000628 0.000000330 0.000000361 35 1 0.000000314 -0.000001955 -0.000001345 36 1 -0.000000618 -0.000003155 -0.000001879 37 1 -0.000001283 -0.000001859 -0.000000966 38 1 -0.000001216 -0.000000667 -0.000000213 39 1 0.000001369 0.000001909 0.000001000 40 1 0.000001318 0.000000707 0.000000178 41 1 0.000001438 0.000001848 0.000000920 42 1 0.000001348 0.000001140 0.000000517 43 1 0.000000128 -0.000000817 -0.000000540 44 1 -0.000001868 -0.000000989 -0.000000415 45 1 -0.000001719 -0.000000566 -0.000000027 46 1 0.000002723 -0.000000438 -0.000000762 47 1 0.000002715 -0.000001962 -0.000001732 48 1 0.000002604 -0.000000957 -0.000001095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003155 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000278 RMS 0.000000054 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= -1.18D-11 DEPred=-1.11D-11 R= 1.07D+00 Trust test= 1.07D+00 RLast= 7.35D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-5.06246842D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.39759516D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002767 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 0.00000 0.00000 0.00000 0.00000 3.27922 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R4 2.54428 0.00000 0.00000 0.00000 0.00000 2.54429 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.84976 0.00000 0.00000 0.00000 0.00000 1.84976 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54119 -0.00000 0.00000 -0.00000 -0.00000 2.54119 R9 2.72580 0.00000 0.00000 0.00000 0.00000 2.72580 R10 2.49746 0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49830 -0.00000 0.00000 -0.00000 -0.00000 2.49830 R13 2.46475 -0.00000 0.00000 -0.00000 -0.00000 2.46475 R14 2.60059 0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70029 0.00000 0.00000 0.00000 0.00000 2.70029 R33 2.65167 -0.00000 0.00000 -0.00000 -0.00000 2.65167 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 -0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65140 -0.00000 0.00000 -0.00000 -0.00000 2.65140 R38 2.05055 -0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64971 -0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 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 1.56443 0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85047 0.00000 0.00000 0.00000 0.00000 1.85047 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11243 0.00000 0.00000 0.00000 0.00000 2.11244 A5 2.25108 -0.00000 0.00000 -0.00000 -0.00000 2.25108 A6 1.78642 -0.00000 0.00000 0.00000 0.00000 1.78642 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96125 0.00000 0.00000 0.00000 0.00000 1.96125 A9 2.01067 -0.00000 0.00000 0.00000 0.00000 2.01067 A10 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15103 -0.00000 0.00000 -0.00000 -0.00000 2.15103 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 -0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 -0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90267 -0.00000 0.00000 -0.00000 -0.00000 1.90267 A17 1.86640 -0.00000 0.00000 0.00000 0.00000 1.86640 A18 1.93475 -0.00000 0.00000 -0.00000 -0.00000 1.93474 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89779 0.00000 0.00000 0.00000 0.00000 1.89779 A21 1.91674 0.00000 0.00000 0.00000 0.00000 1.91674 A22 1.93029 0.00000 0.00000 0.00000 0.00000 1.93029 A23 1.87349 -0.00000 0.00000 -0.00000 -0.00000 1.87349 A24 1.91044 -0.00000 0.00000 -0.00000 -0.00000 1.91044 A25 1.90219 -0.00000 0.00000 -0.00000 -0.00000 1.90219 A26 1.93023 0.00000 0.00000 0.00000 0.00000 1.93024 A27 1.93973 -0.00000 0.00000 -0.00000 -0.00000 1.93973 A28 1.91418 0.00000 0.00000 -0.00000 -0.00000 1.91418 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91405 0.00000 0.00000 0.00000 0.00000 1.91405 A31 1.90935 0.00000 0.00000 0.00000 0.00000 1.90935 A32 1.89582 -0.00000 0.00000 0.00000 0.00000 1.89582 A33 1.92139 -0.00000 0.00000 0.00000 0.00000 1.92139 A34 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A35 1.92829 -0.00000 0.00000 0.00000 0.00000 1.92829 A36 1.89764 -0.00000 0.00000 -0.00000 -0.00000 1.89764 A37 1.89452 -0.00000 0.00000 -0.00000 -0.00000 1.89452 A38 1.89240 -0.00000 0.00000 -0.00000 -0.00000 1.89240 A39 1.98203 -0.00000 0.00000 -0.00000 -0.00000 1.98203 A40 2.15581 0.00000 0.00000 0.00000 0.00000 2.15582 A41 2.14534 0.00000 0.00000 -0.00000 -0.00000 2.14534 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10815 0.00000 0.00000 0.00000 0.00000 2.10815 A44 2.24822 -0.00000 0.00000 -0.00000 -0.00000 2.24822 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08372 -0.00000 0.00000 -0.00000 -0.00000 2.08372 A47 2.20894 0.00000 0.00000 0.00000 0.00000 2.20895 A48 2.11562 0.00000 0.00000 0.00000 0.00000 2.11562 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07813 0.00000 0.00000 0.00000 0.00000 2.07813 A51 2.10696 -0.00000 0.00000 -0.00000 -0.00000 2.10696 A52 2.09791 0.00000 0.00000 -0.00000 -0.00000 2.09791 A53 2.07814 0.00000 0.00000 0.00000 0.00000 2.07814 A54 2.08860 0.00000 0.00000 -0.00000 -0.00000 2.08860 A55 2.10152 0.00000 0.00000 -0.00000 -0.00000 2.10152 A56 2.09302 -0.00000 0.00000 0.00000 0.00000 2.09302 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09348 -0.00000 0.00000 -0.00000 -0.00000 2.09348 A59 2.09722 -0.00000 0.00000 0.00000 0.00000 2.09722 A60 2.08824 0.00000 0.00000 -0.00000 -0.00000 2.08824 A61 2.09302 -0.00000 0.00000 -0.00000 -0.00000 2.09302 A62 2.10192 0.00000 0.00000 0.00000 0.00000 2.10192 A63 2.10717 -0.00000 0.00000 -0.00000 -0.00000 2.10717 A64 2.08254 -0.00000 0.00000 -0.00000 -0.00000 2.08254 A65 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A66 2.10013 -0.00000 0.00000 -0.00000 -0.00000 2.10013 A67 2.13671 0.00000 0.00000 0.00000 0.00000 2.13671 A68 2.04572 0.00000 0.00000 0.00000 0.00000 2.04572 A69 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A70 2.08747 0.00000 0.00000 -0.00000 -0.00000 2.08747 A71 2.10189 0.00000 0.00000 0.00000 0.00000 2.10189 A72 2.07048 -0.00000 0.00000 -0.00000 -0.00000 2.07048 A73 2.07697 -0.00000 0.00000 -0.00000 -0.00000 2.07697 A74 2.13573 0.00000 0.00000 0.00000 0.00000 2.13573 A75 2.06327 -0.00000 0.00000 -0.00000 -0.00000 2.06327 A76 2.10042 0.00000 0.00000 0.00000 0.00000 2.10042 A77 2.11950 -0.00000 0.00000 0.00000 0.00000 2.11950 A78 2.08233 0.00000 0.00000 0.00000 0.00000 2.08233 A79 2.11929 0.00000 0.00000 0.00000 0.00000 2.11930 A80 2.08156 -0.00000 0.00000 -0.00000 -0.00000 2.08156 A81 2.08326 0.00000 0.00000 0.00000 0.00000 2.08326 A82 2.05437 0.00000 0.00000 -0.00000 -0.00000 2.05437 A83 2.14550 -0.00000 0.00000 -0.00000 -0.00000 2.14550 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14206 0.00000 0.00000 0.00000 0.00000 3.14206 D1 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D2 3.14059 0.00000 0.00000 0.00001 0.00001 3.14060 D3 0.00746 -0.00000 0.00000 -0.00000 -0.00000 0.00746 D4 -3.10984 -0.00000 0.00000 0.00000 0.00000 -3.10984 D5 1.28385 -0.00000 0.00000 -0.00000 -0.00000 1.28385 D6 -0.82652 0.00000 0.00000 -0.00000 -0.00000 -0.82652 D7 -2.93370 -0.00000 0.00000 -0.00000 -0.00000 -2.93371 D8 0.00848 0.00000 0.00000 0.00000 0.00000 0.00848 D9 3.06138 0.00000 0.00000 -0.00000 -0.00000 3.06138 D10 -0.01004 0.00000 0.00000 0.00000 0.00000 -0.01004 D11 3.13976 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0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.837536D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995442 7.984299 6.706315 2 9 0 -2.014302 10.796733 2.824210 3 9 0 2.463743 9.476362 0.054283 4 8 0 1.049216 8.394194 4.507369 5 7 0 1.083033 11.160039 5.095508 6 7 0 2.108701 10.875575 5.924534 7 7 0 2.700850 12.490056 4.453917 8 7 0 -0.529432 7.361496 6.476605 9 7 0 3.814984 4.264224 11.912592 10 6 0 3.051102 11.699995 5.501646 11 6 0 1.454056 12.115005 4.224472 12 6 0 -0.144468 10.404108 5.144608 13 6 0 -0.084089 9.167660 4.204843 14 6 0 -1.387653 8.322018 4.372606 15 6 0 -1.376626 7.099755 3.447388 16 6 0 -1.519683 7.874236 5.800091 17 6 0 -2.201416 7.296720 8.061961 18 6 0 -0.888169 7.035720 7.764636 19 6 0 3.016085 4.736449 11.211060 20 6 0 0.111761 6.450622 8.664184 21 6 0 -0.089856 6.417306 10.052426 22 6 0 0.857270 5.852850 10.892013 23 6 0 2.034526 5.316016 10.349380 24 6 0 2.251847 5.351024 8.964598 25 6 0 1.295143 5.914788 8.134202 26 6 0 0.062859 9.644519 2.768862 27 6 0 1.203652 9.323510 2.033391 28 6 0 1.350574 9.800495 0.738773 29 6 0 0.394183 10.599687 0.128431 30 6 0 -0.749341 10.926287 0.851622 31 6 0 -0.894014 10.448220 2.145031 32 1 0 4.024368 11.736139 5.972230 33 1 0 0.792767 12.501755 3.462267 34 1 0 0.850017 7.941963 5.352328 35 1 0 -2.242497 8.956744 4.125404 36 1 0 -2.739547 7.104413 8.979631 37 1 0 -0.985674 6.851873 10.484659 38 1 0 0.697490 5.832417 11.965097 39 1 0 3.163810 4.934629 8.549072 40 1 0 1.454552 5.937035 7.061516 41 1 0 1.972611 8.706131 2.481045 42 1 0 0.543393 10.955661 -0.885224 43 1 0 -1.529819 11.547838 0.425536 44 1 0 -0.974928 11.057086 4.874122 45 1 0 -0.276423 10.078953 6.177755 46 1 0 -0.498369 6.482903 3.651090 47 1 0 -2.273728 6.494758 3.601388 48 1 0 -1.346471 7.412749 2.400485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893175 0.000000 3 F 8.733756 5.428514 0.000000 4 O 4.621973 4.241504 4.796035 0.000000 5 N 5.414239 3.858014 5.491364 2.827888 0.000000 6 N 5.918018 5.159203 6.045139 3.047641 1.349147 7 N 7.604137 5.268392 5.338104 4.416656 2.190415 8 N 2.553793 5.229310 7.394456 2.726992 4.351598 9 N 9.344848 12.619546 13.023507 8.918714 10.074148 10 C 7.198494 5.800247 5.912978 3.990546 2.080816 11 C 6.558987 3.965864 5.037101 3.753447 1.344738 12 C 4.052463 3.005774 5.794384 2.422954 1.442429 13 C 4.016676 2.878498 4.879948 1.405044 2.474880 14 C 2.853987 2.985705 5.900311 2.441659 3.831611 15 C 3.744809 3.802977 5.648881 2.946835 5.025150 16 C 1.735287 4.200179 7.172782 2.922452 4.250538 17 C 1.714940 6.302312 9.520371 4.940261 5.874750 18 C 2.541740 6.310404 8.754518 4.026003 5.293382 19 C 8.184113 11.505263 12.134477 7.885883 9.077399 20 C 3.979965 7.583806 9.424294 4.683524 5.988107 21 C 4.700464 8.667755 10.762972 5.996101 6.959901 22 C 6.075074 9.888243 11.539800 6.874515 7.862360 23 C 6.759603 10.151820 11.112233 6.676459 7.915878 24 C 6.290311 9.249872 9.821254 5.529385 7.076768 25 C 4.973012 7.936109 8.907050 4.400210 6.065584 26 C 5.254815 2.375976 3.627872 2.357673 2.958182 27 C 6.423558 3.626433 2.351183 2.647271 3.572667 28 C 7.602498 4.082148 1.346378 4.033710 4.571769 29 C 7.848463 3.620339 2.355936 4.946551 5.045827 30 C 6.926594 2.346916 3.614131 4.796956 4.628478 31 C 5.593944 1.355652 4.073115 3.684536 3.622253 32 H 7.993305 6.874449 6.524128 4.708073 3.122817 33 H 6.729174 3.345721 4.853815 4.246182 2.133525 34 H 4.077086 4.769216 5.746979 0.978850 3.236706 35 H 2.858964 2.265114 6.244416 3.361210 4.105456 36 H 2.451050 7.214459 10.600104 6.001615 6.793131 37 H 4.426899 8.677699 11.295095 6.499809 7.202971 38 H 6.776661 10.749608 12.580361 7.893296 8.701923 39 H 7.115661 9.692841 9.658099 5.724986 7.417040 40 H 4.911202 7.321501 7.914961 3.567295 5.593119 41 H 6.561669 4.514848 2.592999 2.248544 3.694378 42 H 8.887284 4.508544 2.599758 5.991413 6.008505 43 H 7.368517 2.559789 4.514131 5.766997 5.365261 44 H 4.108701 2.313054 6.128132 3.364917 2.072394 45 H 3.472753 3.844697 6.735618 2.717705 2.046492 46 H 4.221844 4.646603 5.538224 2.604086 5.144199 47 H 3.518547 4.379304 6.626881 3.933270 5.938442 48 H 4.646068 3.475182 4.927565 3.337889 5.216112 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428688 6.389689 0.000000 9 N 9.081751 11.159635 7.616889 0.000000 10 C 1.321598 1.358164 5.709058 9.847560 0.000000 11 C 2.203397 1.322046 5.621581 11.239036 2.086615 12 C 2.430501 3.595007 3.343636 9.958968 3.466766 13 C 3.268430 4.342377 2.936232 9.932565 4.233655 14 C 4.599307 5.839093 2.466973 10.019207 5.691046 15 C 5.704434 6.833320 3.156327 10.327281 6.707232 16 C 4.710487 6.397725 1.304289 8.879951 5.968046 17 C 5.996158 8.001309 2.305012 7.760184 7.316624 18 C 5.206889 7.320636 1.376171 6.856120 6.511101 19 C 8.152274 10.289645 6.471215 1.163350 9.004977 20 C 5.574375 7.804133 2.454857 5.389467 6.796858 21 C 6.461371 8.718351 3.724409 4.831537 7.647354 22 C 7.174239 9.428700 4.867729 3.509044 8.249731 23 C 7.105875 9.309529 5.075062 2.592283 8.080170 24 C 6.307388 8.456574 4.238823 3.509302 7.276007 25 C 5.491258 7.665159 2.858262 4.832204 6.594116 26 C 3.957175 4.230306 4.394356 11.253170 4.541220 27 C 4.285908 4.257648 5.157056 11.402370 4.592335 28 C 5.350015 4.781138 6.511978 12.711327 5.402300 29 C 6.050661 5.253955 7.185976 13.809650 6.094369 30 C 5.822835 5.227401 6.663072 13.695299 6.055140 31 C 4.845985 4.735304 5.331352 12.482857 5.328953 32 H 2.100625 2.150666 6.334745 9.547841 1.081667 33 H 3.230928 2.150416 6.103827 12.181900 3.146738 34 H 3.243113 4.991781 1.871850 8.084174 4.357737 35 H 5.084457 6.085138 3.317763 10.924885 6.118959 36 H 6.860087 8.892984 3.349006 7.722099 8.169906 37 H 6.823494 9.041538 4.066001 5.637485 8.039295 38 H 7.994584 10.235011 5.828119 3.490094 9.041248 39 H 6.579992 8.606342 4.881070 3.490951 7.420896 40 H 5.109776 7.162047 2.511454 5.648263 6.180119 41 H 4.072176 4.329047 4.902322 10.586735 4.387527 42 H 6.987804 5.959481 8.262294 14.807523 6.901793 43 H 6.627952 5.917279 7.425744 14.614049 6.839217 44 H 3.262680 3.967534 4.052630 10.891570 4.125050 45 H 2.527360 4.201095 2.745523 9.134497 3.762622 46 H 5.591148 6.853133 2.959126 9.580187 6.575816 47 H 6.617722 7.836889 3.472848 10.541528 7.685004 48 H 6.028955 6.810025 4.157515 11.270936 6.880140 11 12 13 14 15 11 C 0.000000 12 C 2.515770 0.000000 13 C 3.324623 1.554222 0.000000 14 C 4.741730 2.544915 1.562861 0.000000 15 C 5.811140 3.913760 2.553551 1.532996 0.000000 16 C 5.413854 2.953155 2.505732 1.501884 2.481028 17 C 7.162727 4.732636 4.781302 3.914689 4.691840 18 C 6.619510 4.331706 4.226563 3.661955 4.345264 19 C 10.280829 8.883316 8.850637 8.888963 9.227986 20 C 7.321067 5.299351 5.225550 4.916097 5.463664 21 C 8.295329 6.323310 6.462098 6.129646 6.763730 22 C 9.166616 7.399331 7.522789 7.323875 7.871944 23 C 9.169389 7.597786 7.555066 7.514598 7.902858 24 C 8.297994 6.772615 6.532884 6.569563 6.831067 25 C 7.331707 5.582486 5.284252 5.209775 5.523470 26 C 3.187088 2.502824 1.520208 2.534756 3.001390 27 C 3.557525 3.558762 2.529381 3.631773 3.688131 28 C 4.185422 4.691575 3.804258 4.784195 4.697682 29 C 4.494115 5.048804 4.347020 5.135731 5.138167 30 C 4.200491 4.366723 3.844402 4.425719 4.666245 31 C 3.551856 3.092123 2.557076 3.118734 3.625088 32 H 3.131246 4.454039 5.157534 6.595831 7.552591 33 H 1.080664 2.847596 3.526540 4.801369 5.821348 34 H 4.364768 2.663514 1.921356 2.472137 3.048942 35 H 4.863017 2.745062 2.170144 1.093044 2.158205 36 H 8.081081 5.685932 5.840124 4.953268 5.697657 37 H 8.534798 6.468550 6.753651 6.299215 7.052480 38 H 9.998029 8.253989 8.482703 8.257836 8.857735 39 H 8.554720 7.242257 6.880387 7.045076 7.164532 40 H 6.798244 5.117239 4.578748 4.582195 4.735970 41 H 3.863788 3.802593 2.722958 3.875166 3.838183 42 H 5.318118 6.093950 5.431341 6.189490 6.109502 43 H 4.863857 5.049451 4.694523 5.099557 5.379638 44 H 2.727857 1.090508 2.193504 2.811131 4.225802 45 H 3.309892 1.091115 2.181703 2.753219 4.188194 46 H 5.988431 4.210901 2.772398 2.166508 1.092399 47 H 6.772871 4.711506 3.507575 2.172276 1.092945 48 H 5.768976 4.233585 2.815853 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726415 6.610153 5.692775 0.000000 20 C 3.590448 2.535615 1.466760 4.226117 0.000000 21 C 4.716928 3.032162 2.500745 3.716797 1.403202 22 C 5.971899 4.410160 3.771767 2.451250 2.424116 23 C 6.314501 5.205639 4.263852 1.428933 2.797185 24 C 5.532191 4.942877 3.760028 2.451194 2.424733 25 C 4.148585 3.760436 2.481918 3.717147 1.402993 26 C 3.850545 6.217395 5.715597 10.202030 6.705087 27 C 4.868776 7.214293 6.515893 10.419004 7.308428 28 C 6.129093 8.515551 7.875195 11.751054 8.693011 29 C 6.577134 8.977061 8.523961 12.809239 9.494924 30 C 5.864792 8.201906 7.933823 12.641617 9.044844 31 C 4.514013 6.830176 6.574583 11.406405 7.713087 32 H 6.758730 7.926904 7.031336 8.801003 7.105758 33 H 5.676863 7.564040 7.156358 11.193163 8.008739 34 H 2.412583 4.131549 3.108343 7.020820 3.706415 35 H 2.121051 4.272452 4.332268 9.781109 5.694181 36 H 3.491443 1.081058 2.215521 6.611643 2.942262 37 H 4.824476 2.746886 2.727972 4.584403 2.163214 38 H 6.862375 5.077629 4.648240 2.673125 3.409001 39 H 6.175216 5.882381 4.631248 2.673439 3.409764 40 H 3.766964 4.026877 2.681386 4.593311 2.152999 41 H 4.889195 7.110243 6.236238 9.646780 6.839685 42 H 7.644926 10.048579 9.603925 13.824358 10.567538 43 H 6.510092 8.765731 8.639057 13.542075 9.826073 44 H 3.359272 5.080053 4.953179 9.799767 6.063413 45 H 2.559121 3.872550 3.486214 8.044695 4.415631 46 H 2.756283 4.797755 4.168790 8.517901 5.050189 47 H 2.702931 4.532668 4.420977 9.432967 5.596821 48 H 3.435155 5.726840 5.396879 10.189244 6.502772 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411227 1.403059 0.000000 24 C 2.793545 2.431378 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967970 8.999635 8.949171 7.849390 6.649534 27 C 8.626941 9.520538 9.268550 8.057356 6.989109 28 C 10.013238 10.904840 10.627422 9.395439 8.354290 29 C 10.780180 11.772918 11.622207 10.444004 9.319462 30 C 10.267455 11.363557 11.376839 10.291310 9.073644 31 C 8.911893 10.034645 10.110747 9.076582 7.823974 32 H 7.865420 8.297462 8.021029 7.270887 6.783136 33 H 9.012754 9.970618 10.030410 9.139885 8.091198 34 H 5.029798 5.920520 5.767945 4.661179 3.470792 35 H 6.797955 8.064100 8.383657 7.524503 6.151329 36 H 2.940046 4.261538 5.278859 5.290426 4.290534 37 H 1.085433 2.135516 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144950 1.084695 41 H 8.174246 8.951513 8.567812 7.305558 6.341036 42 H 11.858746 12.839023 12.658807 11.460792 10.359806 43 H 11.003312 12.152293 12.248381 11.207903 9.956666 44 H 7.008976 8.164315 8.484996 7.726786 6.498044 45 H 5.334373 6.431907 6.740067 6.042512 4.861869 46 H 6.414693 7.393625 7.255637 6.089188 4.861866 47 H 6.811107 7.960427 8.092334 7.110061 5.798241 48 H 7.818068 8.910432 8.888889 7.764417 6.488260 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789203 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507267 5.412178 6.187484 6.972787 7.047325 33 H 3.029417 3.508811 3.876258 3.858912 3.416967 34 H 3.192587 3.612350 4.998958 5.878808 5.632095 35 H 2.761868 4.048084 5.009127 5.062326 4.101984 36 H 7.271814 8.289962 9.586954 10.019029 9.199575 37 H 8.272353 9.073371 10.446756 11.099620 10.461936 38 H 9.975251 10.539579 11.924870 12.764228 12.310572 39 H 8.075259 8.096826 9.378979 10.520025 10.510160 40 H 5.840302 6.067388 7.410412 8.422136 8.265141 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413271 3.873590 3.383488 2.165421 1.084906 44 H 2.739429 3.977594 4.907962 4.960370 4.030944 45 H 3.453173 4.465095 5.683941 6.108617 5.413809 46 H 3.330034 3.685495 4.786084 5.491237 5.257725 47 H 4.009207 4.748960 5.679615 6.002468 5.433546 48 H 2.665091 3.207630 3.966947 4.283536 3.885935 31 32 33 34 35 31 C 0.000000 32 H 6.363700 0.000000 33 H 2.966032 4.162851 0.000000 34 H 4.428286 4.985635 4.936325 0.000000 35 H 2.822195 7.099958 4.713776 3.478328 0.000000 36 H 7.829354 8.732004 8.488218 5.171440 5.219359 37 H 9.082483 8.325779 9.186838 5.558676 6.815438 38 H 10.966869 9.046354 10.806815 6.942778 8.936763 39 H 9.374293 7.324017 9.421190 4.961539 8.060671 40 H 7.073780 6.435845 7.515856 2.703058 5.604246 41 H 3.371248 5.057571 4.094092 3.176229 4.531430 42 H 3.392062 7.729878 4.620960 6.934223 6.071511 43 H 2.137773 7.851769 3.940317 6.552803 4.572822 44 H 2.797357 5.163324 2.684240 3.641854 2.564907 45 H 4.096418 4.613601 3.793022 2.552827 3.055641 46 H 4.260104 7.310222 6.158674 2.615571 3.063796 47 H 4.433333 8.529888 6.745869 3.862379 2.517328 48 H 3.079619 7.764984 5.621539 3.717257 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324856 0.000000 38 H 4.726966 2.462525 0.000000 39 H 6.304203 4.963924 4.307898 0.000000 40 H 4.757353 4.302272 4.962781 2.477742 0.000000 41 H 8.185448 8.731984 9.991567 7.243213 5.377452 42 H 11.087162 12.184143 13.834816 11.494579 9.442854 43 H 9.714937 11.114591 13.068604 11.478525 9.188243 44 H 5.965962 7.011565 8.965271 8.253418 6.074701 45 H 4.771307 5.428305 7.243956 6.627399 4.575236 46 H 5.813992 6.860850 8.424721 6.308640 3.967730 47 H 5.432694 7.011849 8.900475 7.515344 5.116992 48 H 6.732079 8.111635 9.907423 8.018032 5.634596 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523287 0.000000 44 H 4.465624 5.956984 4.509840 0.000000 45 H 4.539654 7.164244 6.067673 1.773165 0.000000 46 H 3.523846 6.455151 6.092754 4.758789 4.400554 47 H 4.916984 6.925714 6.014404 4.911372 4.844930 48 H 3.563093 5.188419 4.586175 4.420194 4.745673 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327058 0.0737501 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8660607654 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8116542784 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= 0.000026 0.000005 -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 3.33D-15 for 730. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 2306 2098. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 730. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2252 853. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000229 -0.000002977 -0.000001920 2 9 -0.000000610 -0.000001558 -0.000000872 3 9 0.000001978 0.000002649 0.000001383 4 8 0.000000566 0.000000731 0.000000584 5 7 -0.000001858 0.000000403 0.000000937 6 7 -0.000002563 0.000001595 0.000001436 7 7 -0.000002839 0.000002311 0.000002147 8 7 0.000000601 -0.000000920 -0.000000640 9 7 0.000000189 0.000001957 0.000001302 10 6 -0.000002663 0.000002214 0.000001601 11 6 -0.000002251 0.000001175 0.000000941 12 6 -0.000001395 -0.000000180 0.000000127 13 6 0.000000058 -0.000000287 -0.000000051 14 6 0.000000758 -0.000001296 -0.000000999 15 6 0.000002302 -0.000001292 -0.000001276 16 6 0.000000383 -0.000001489 -0.000001024 17 6 -0.000000279 -0.000002604 -0.000001460 18 6 -0.000000055 -0.000001342 -0.000001019 19 6 0.000000017 0.000001405 0.000000801 20 6 0.000000029 -0.000000677 -0.000000512 21 6 -0.000000676 -0.000001112 -0.000000394 22 6 -0.000000878 -0.000000285 -0.000000062 23 6 0.000000241 0.000000651 0.000000371 24 6 0.000000848 0.000001084 0.000000534 25 6 0.000000797 0.000000435 0.000000105 26 6 0.000000526 0.000000169 -0.000000031 27 6 0.000001034 0.000001276 0.000000674 28 6 0.000001753 0.000001546 0.000000509 29 6 0.000001018 0.000000858 0.000000445 30 6 0.000000352 -0.000000191 -0.000000202 31 6 0.000000371 -0.000000592 -0.000000484 32 1 -0.000003031 0.000003021 0.000002510 33 1 -0.000002329 0.000000672 0.000000816 34 1 0.000000453 0.000000605 -0.000000005 35 1 0.000000392 -0.000002007 -0.000001309 36 1 -0.000000769 -0.000003129 -0.000001899 37 1 -0.000001297 -0.000001905 -0.000000972 38 1 -0.000001238 -0.000000687 -0.000000209 39 1 0.000001380 0.000001945 0.000000968 40 1 0.000001339 0.000000696 0.000000242 41 1 0.000001474 0.000001837 0.000000911 42 1 0.000001385 0.000001144 0.000000449 43 1 0.000000185 -0.000000819 -0.000000553 44 1 -0.000001800 -0.000001047 -0.000000231 45 1 -0.000001699 -0.000000703 -0.000000153 46 1 0.000002698 -0.000000425 -0.000000756 47 1 0.000002741 -0.000001891 -0.000001700 48 1 0.000002589 -0.000000962 -0.000001061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003129 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 0.000000278 RMS 0.000000058 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= 3.41D-11 DEPred=-1.84D-11 R=-1.86D+00 Trust test=-1.86D+00 RLast= 9.76D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-4.19853311D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.39759563D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002237 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 -0.00000 0.00000 -0.00000 -0.00000 3.27922 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R4 2.54429 -0.00000 0.00000 -0.00000 -0.00000 2.54428 R5 2.65515 -0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.84976 -0.00000 0.00000 -0.00000 -0.00000 1.84976 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54119 0.00000 0.00000 0.00000 0.00000 2.54119 R9 2.72580 -0.00000 0.00000 -0.00000 -0.00000 2.72580 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49830 0.00000 0.00000 0.00000 0.00000 2.49830 R13 2.46475 0.00000 0.00000 0.00000 0.00000 2.46475 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 -0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70029 -0.00000 0.00000 -0.00000 -0.00000 2.70029 R33 2.65167 0.00000 0.00000 0.00000 0.00000 2.65167 R34 2.65127 0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65140 0.00000 0.00000 0.00000 0.00000 2.65140 R38 2.05055 0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64971 0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 -0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 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 1.56443 -0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85047 -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 0.000113 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.277900D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995442 7.984298 6.706313 2 9 0 -2.014304 10.796743 2.824212 3 9 0 2.463721 9.476345 0.054265 4 8 0 1.049213 8.394199 4.507365 5 7 0 1.083042 11.160032 5.095515 6 7 0 2.108689 10.875572 5.924567 7 7 0 2.700882 12.490027 4.453939 8 7 0 -0.529430 7.361503 6.476603 9 7 0 3.814990 4.264240 11.912595 10 6 0 3.051106 11.699977 5.501686 11 6 0 1.454090 12.114981 4.224472 12 6 0 -0.144468 10.404112 5.144604 13 6 0 -0.084091 9.167665 4.204839 14 6 0 -1.387655 8.322023 4.372604 15 6 0 -1.376630 7.099758 3.447387 16 6 0 -1.519682 7.874242 5.800090 17 6 0 -2.201416 7.296717 8.061957 18 6 0 -0.888167 7.035722 7.764633 19 6 0 3.016090 4.736461 11.211061 20 6 0 0.111764 6.450627 8.664182 21 6 0 -0.089866 6.417285 10.052422 22 6 0 0.857260 5.852832 10.892009 23 6 0 2.034531 5.316026 10.349379 24 6 0 2.251865 5.351059 8.964601 25 6 0 1.295159 5.914820 8.134204 26 6 0 0.062854 9.644522 2.768856 27 6 0 1.203641 9.323505 2.033381 28 6 0 1.350559 9.800486 0.738761 29 6 0 0.394167 10.599680 0.128421 30 6 0 -0.749352 10.926288 0.851617 31 6 0 -0.894020 10.448224 2.145028 32 1 0 4.024362 11.736120 5.972290 33 1 0 0.792820 12.501725 3.462248 34 1 0 0.850014 7.941970 5.352324 35 1 0 -2.242500 8.956748 4.125404 36 1 0 -2.739549 7.104408 8.979626 37 1 0 -0.985696 6.851830 10.484653 38 1 0 0.697470 5.832379 11.965092 39 1 0 3.163839 4.934686 8.549077 40 1 0 1.454580 5.937086 7.061520 41 1 0 1.972599 8.706124 2.481033 42 1 0 0.543374 10.955650 -0.885236 43 1 0 -1.529829 11.547841 0.425533 44 1 0 -0.974921 11.057098 4.874118 45 1 0 -0.276430 10.078955 6.177751 46 1 0 -0.498373 6.482907 3.651087 47 1 0 -2.273732 6.494763 3.601390 48 1 0 -1.346478 7.412752 2.400484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893178 0.000000 3 F 8.733751 5.428514 0.000000 4 O 4.621973 4.241504 4.796037 0.000000 5 N 5.414239 3.858023 5.491382 2.827878 0.000000 6 N 5.918002 5.159213 6.045190 3.047648 1.349147 7 N 7.604137 5.268415 5.338132 4.416636 2.190415 8 N 2.553793 5.229310 7.394453 2.726990 4.351585 9 N 9.344848 12.619547 13.023516 8.918718 10.074129 10 C 7.198482 5.800265 5.913033 3.990541 2.080815 11 C 6.558995 3.965884 5.037101 3.753421 1.344738 12 C 4.052467 3.005772 5.794390 2.422953 1.442429 13 C 4.016677 2.878497 4.879949 1.405044 2.474879 14 C 2.853986 2.985707 5.900306 2.441658 3.831610 15 C 3.744805 3.802982 5.648870 2.946837 5.025150 16 C 1.735287 4.200180 7.172778 2.922451 4.250531 17 C 1.714940 6.302315 9.520368 4.940262 5.874746 18 C 2.541740 6.310406 8.754517 4.026003 5.293372 19 C 8.184114 11.505264 12.134484 7.885886 9.077381 20 C 3.979966 7.583807 9.424295 4.683526 5.988093 21 C 4.700462 8.667764 10.762983 5.996111 6.959906 22 C 6.075073 9.888250 11.539812 6.874524 7.862360 23 C 6.759604 10.151821 11.112238 6.676462 7.915859 24 C 6.290313 9.249867 9.821250 5.529378 7.076732 25 C 4.973014 7.936103 8.907042 4.400202 6.065548 26 C 5.254815 2.375976 3.627872 2.357673 2.958191 27 C 6.423556 3.626432 2.351183 2.647273 3.572679 28 C 7.602496 4.082149 1.346378 4.033711 4.571787 29 C 7.848460 3.620339 2.355936 4.946552 5.045846 30 C 6.926593 2.346917 3.614131 4.796957 4.628495 31 C 5.593945 1.355652 4.073115 3.684536 3.622266 32 H 7.993286 6.874468 6.524202 4.708073 3.122816 33 H 6.729193 3.345743 4.853780 4.246148 2.133525 34 H 4.077084 4.769213 5.746980 0.978850 3.236692 35 H 2.858964 2.265117 6.244411 3.361210 4.105459 36 H 2.451049 7.214460 10.600102 6.001617 6.793129 37 H 4.426897 8.677714 11.295112 6.499826 7.202992 38 H 6.776659 10.749619 12.580379 7.893310 8.701933 39 H 7.115663 9.692830 9.658088 5.724973 7.416990 40 H 4.911206 7.321489 7.914944 3.567273 5.593065 41 H 6.561666 4.514848 2.592999 2.248546 3.694386 42 H 8.887281 4.508544 2.599758 5.991414 6.008526 43 H 7.368518 2.559790 4.514131 5.766998 5.365279 44 H 4.108716 2.313053 6.128134 3.364916 2.072396 45 H 3.472750 3.844690 6.735625 2.717705 2.046491 46 H 4.221840 4.646607 5.538213 2.604088 5.144195 47 H 3.518540 4.379309 6.626869 3.933270 5.938440 48 H 4.646064 3.475188 4.927553 3.337892 5.216115 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428667 6.389667 0.000000 9 N 9.081721 11.159587 7.616891 0.000000 10 C 1.321598 1.358164 5.709033 9.847511 0.000000 11 C 2.203397 1.322046 5.621566 11.239005 2.086615 12 C 2.430500 3.595007 3.343634 9.958968 3.466765 13 C 3.268439 4.342375 2.936232 9.932568 4.233660 14 C 4.599306 5.839093 2.466974 10.019210 5.691045 15 C 5.704440 6.833319 3.156329 10.327286 6.707235 16 C 4.710473 6.397715 1.304290 8.879953 5.968031 17 C 5.996135 8.001299 2.305012 7.760184 7.316602 18 C 5.206864 7.320616 1.376171 6.856121 6.511073 19 C 8.152244 10.289599 6.471216 1.163350 9.004929 20 C 5.574347 7.804104 2.454857 5.389468 6.796822 21 C 6.461359 8.718342 3.724411 4.831537 7.647336 22 C 7.174223 9.428683 4.867731 3.509043 8.249707 23 C 7.105844 9.309487 5.075063 2.592283 8.080123 24 C 6.307341 8.456509 4.238822 3.509303 7.275942 25 C 5.491210 7.665100 2.858261 4.832205 6.594053 26 C 3.957200 4.230319 4.394356 11.253174 4.541245 27 C 4.285948 4.257663 5.157055 11.402376 4.592372 28 C 5.350061 4.781167 6.511976 12.711334 5.402350 29 C 6.050703 5.253994 7.185975 13.809655 6.094419 30 C 5.822868 5.227439 6.663072 13.695303 6.055181 31 C 4.846008 4.735330 5.331352 12.482860 5.328982 32 H 2.100625 2.150666 6.334716 9.547778 1.081667 33 H 3.230928 2.150416 6.103815 12.181873 3.146738 34 H 3.243107 4.991757 1.871847 8.084179 4.357721 35 H 5.084458 6.085147 3.317763 10.924887 6.118963 36 H 6.860064 8.892976 3.349007 7.722101 8.169884 37 H 6.823497 9.041551 4.066006 5.637484 8.039295 38 H 7.994578 10.235007 5.828122 3.490093 9.041235 39 H 6.579934 8.606258 4.881068 3.490953 7.420813 40 H 5.109713 7.161968 2.511451 5.648264 6.180040 41 H 4.072217 4.329050 4.902320 10.586742 4.387559 42 H 6.987849 5.959525 8.262292 14.807529 6.901848 43 H 6.627981 5.917321 7.425744 14.614052 6.839257 44 H 3.262675 3.967539 4.052635 10.891572 4.125049 45 H 2.527349 4.201093 2.745518 9.134499 3.762615 46 H 5.591153 6.853124 2.959128 9.580193 6.575815 47 H 6.617723 7.836889 3.472849 10.541532 7.685003 48 H 6.028968 6.810031 4.157517 11.270942 6.880152 11 12 13 14 15 11 C 0.000000 12 C 2.515771 0.000000 13 C 3.324615 1.554222 0.000000 14 C 4.741729 2.544916 1.562860 0.000000 15 C 5.811136 3.913761 2.553552 1.532997 0.000000 16 C 5.413849 2.953154 2.505731 1.501884 2.481028 17 C 7.162729 4.732641 4.781304 3.914689 4.691836 18 C 6.619500 4.331707 4.226565 3.661955 4.345263 19 C 10.280799 8.883315 8.850640 8.888966 9.227990 20 C 7.321050 5.299352 5.225552 4.916098 5.463665 21 C 8.295333 6.323326 6.462108 6.129650 6.763728 22 C 9.166612 7.399343 7.522799 7.323878 7.871944 23 C 9.169362 7.597785 7.555068 7.514600 7.902862 24 C 8.297946 6.772601 6.532878 6.569563 6.831074 25 C 7.331662 5.582470 5.284244 5.209774 5.523476 26 C 3.187087 2.502826 1.520208 2.534755 3.001389 27 C 3.557519 3.558767 2.529382 3.631769 3.688124 28 C 4.185426 4.691581 3.804259 4.784191 4.697674 29 C 4.494130 5.048809 4.347020 5.135727 5.138161 30 C 4.200512 4.366726 3.844402 4.425717 4.666243 31 C 3.551871 3.092124 2.557076 3.118734 3.625089 32 H 3.131246 4.454038 5.157542 6.595831 7.552596 33 H 1.080664 2.847597 3.526524 4.801367 5.821338 34 H 4.364743 2.663510 1.921354 2.472135 3.048942 35 H 4.863026 2.745063 2.170143 1.093044 2.158205 36 H 8.081085 5.685937 5.840126 4.953267 5.697652 37 H 8.534822 6.468577 6.753669 6.299220 7.052475 38 H 9.998038 8.254008 8.482717 8.257841 8.857733 39 H 8.554653 7.242234 6.880375 7.045075 7.164541 40 H 6.798179 5.117210 4.578730 4.582193 4.735981 41 H 3.863773 3.802598 2.722959 3.875162 3.838175 42 H 5.318135 6.093955 5.431341 6.189486 6.109495 43 H 4.863883 5.049453 4.694523 5.099557 5.379638 44 H 2.727866 1.090508 2.193506 2.811139 4.225810 45 H 3.309894 1.091115 2.181702 2.753214 4.188191 46 H 5.988418 4.210902 2.772399 2.166508 1.092399 47 H 6.772868 4.711506 3.507575 2.172276 1.092945 48 H 5.768975 4.233587 2.815854 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726416 6.610153 5.692776 0.000000 20 C 3.590448 2.535615 1.466761 4.226117 0.000000 21 C 4.716930 3.032159 2.500745 3.716796 1.403202 22 C 5.971901 4.410158 3.771767 2.451250 2.424116 23 C 6.314502 5.205639 4.263852 1.428933 2.797185 24 C 5.532192 4.942879 3.760029 2.451195 2.424734 25 C 4.148585 3.760438 2.481919 3.717147 1.402993 26 C 3.850544 6.217397 5.715598 10.202033 6.705089 27 C 4.868773 7.214292 6.515893 10.419009 7.308430 28 C 6.129091 8.515550 7.875195 11.751060 8.693012 29 C 6.577131 8.977060 8.523961 12.809243 9.494925 30 C 5.864791 8.201907 7.933824 12.641621 9.044845 31 C 4.514013 6.830178 6.574584 11.406408 7.713089 32 H 6.758712 7.926873 7.031300 8.800941 7.105713 33 H 5.676863 7.564052 7.156355 11.193139 8.008729 34 H 2.412580 4.131548 3.108343 7.020824 3.706416 35 H 2.121051 4.272452 4.332268 9.781110 5.694181 36 H 3.491442 1.081058 2.215522 6.611645 2.942264 37 H 4.824479 2.746880 2.727973 4.584403 2.163215 38 H 6.862377 5.077625 4.648240 2.673125 3.409001 39 H 6.175216 5.882384 4.631249 2.673440 3.409764 40 H 3.766963 4.026882 2.681387 4.593311 2.152999 41 H 4.889192 7.110242 6.236237 9.646786 6.839686 42 H 7.644923 10.048578 9.603925 13.824363 10.567539 43 H 6.510091 8.765732 8.639058 13.542078 9.826075 44 H 3.359280 5.080066 4.953188 9.799769 6.063419 45 H 2.559114 3.872551 3.486213 8.044697 4.415631 46 H 2.756284 4.797752 4.168790 8.517906 5.050191 47 H 2.702931 4.532662 4.420975 9.432970 5.596820 48 H 3.435155 5.726837 5.396878 10.189249 6.502773 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967980 8.999645 8.949174 7.849385 6.649527 27 C 8.626952 9.520549 9.268555 8.057351 6.989102 28 C 10.013249 10.904851 10.627426 9.395435 8.354283 29 C 10.780190 11.772929 11.622211 10.443999 9.319456 30 C 10.267465 11.363566 11.376842 10.291306 9.073638 31 C 8.911902 10.034654 10.110749 9.076577 7.823968 32 H 7.865390 8.297425 8.020970 7.270810 6.783064 33 H 9.012765 9.970621 10.030389 9.139842 8.091157 34 H 5.029807 5.920529 5.767949 4.661175 3.470785 35 H 6.797959 8.064103 8.383658 7.524502 6.151328 36 H 2.940042 4.261536 5.278861 5.290432 4.290539 37 H 1.085433 2.135515 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144949 1.084694 41 H 8.174257 8.951524 8.567817 7.305553 6.341029 42 H 11.858756 12.839033 12.658811 11.460788 10.359799 43 H 11.003321 12.152302 12.248384 11.207898 9.956660 44 H 7.008996 8.164331 8.484999 7.726777 6.498035 45 H 5.334390 6.431921 6.740069 6.042500 4.861854 46 H 6.414692 7.393625 7.255642 6.089197 4.861874 47 H 6.811100 7.960422 8.092336 7.110071 5.798251 48 H 7.818068 8.910433 8.888893 7.764424 6.488266 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507297 5.412226 6.187547 6.972849 7.047373 33 H 3.029397 3.508776 3.876228 3.858899 3.416971 34 H 3.192586 3.612350 4.998959 5.878807 5.632094 35 H 2.761867 4.048081 5.009123 5.062322 4.101982 36 H 7.271815 8.289961 9.586953 10.019028 9.199575 37 H 8.272370 9.073388 10.446773 11.099637 10.461952 38 H 9.975265 10.539595 11.924886 12.764244 12.310586 39 H 8.075247 8.096815 9.378968 10.520013 10.510150 40 H 5.840286 6.067371 7.410395 8.422120 8.265128 41 H 2.147221 1.082981 2.149436 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383489 2.165420 1.084906 44 H 2.739429 3.977595 4.907964 4.960370 4.030943 45 H 3.453173 4.465100 5.683947 6.108620 5.413809 46 H 3.330033 3.685489 4.786076 5.491232 5.257724 47 H 4.009206 4.748954 5.679607 6.002461 5.433544 48 H 2.665091 3.207623 3.966939 4.283529 3.885933 31 32 33 34 35 31 C 0.000000 32 H 6.363732 0.000000 33 H 2.966034 4.162851 0.000000 34 H 4.428285 4.985622 4.936296 0.000000 35 H 2.822195 7.099962 4.713788 3.478325 0.000000 36 H 7.829355 8.731971 8.488234 5.171440 5.219358 37 H 9.082499 8.325767 9.186871 5.558690 6.815444 38 H 10.966882 9.046328 10.806832 6.942791 8.936767 39 H 9.374282 7.323923 9.421127 4.961530 8.060668 40 H 7.073767 6.435760 7.515794 2.703037 5.604243 41 H 3.371248 5.057617 4.094050 3.176231 4.531426 42 H 3.392061 7.729946 4.620950 6.934222 6.071508 43 H 2.137773 7.851815 3.940334 6.552802 4.572822 44 H 2.797356 5.163322 2.684256 3.641853 2.564916 45 H 4.096416 4.613591 3.793028 2.552824 3.055635 46 H 4.260105 7.310224 6.158653 2.615573 3.063796 47 H 4.433334 8.529888 6.745865 3.862378 2.517328 48 H 3.079621 7.765001 5.621528 3.717258 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324844 0.000000 38 H 4.726961 2.462525 0.000000 39 H 6.304210 4.963924 4.307899 0.000000 40 H 4.757362 4.302272 4.962781 2.477741 0.000000 41 H 8.185447 8.732002 9.991584 7.243201 5.377432 42 H 11.087161 12.184160 13.834831 11.494568 9.442839 43 H 9.714938 11.114607 13.068618 11.478515 9.188231 44 H 5.965976 7.011598 8.965294 8.253399 6.074680 45 H 4.771309 5.428333 7.243977 6.627379 4.575208 46 H 5.813988 6.860846 8.424720 6.308652 3.967745 47 H 5.432686 7.011835 8.900466 7.515359 5.117012 48 H 6.732075 8.111633 9.907423 8.018040 5.634605 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465625 5.956984 4.509840 0.000000 45 H 4.539661 7.164248 6.067672 1.773165 0.000000 46 H 3.523837 6.455145 6.092754 4.758795 4.400552 47 H 4.916975 6.925707 6.014404 4.911380 4.844923 48 H 3.563084 5.188412 4.586175 4.420201 4.745670 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327057 0.0737501 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8659352080 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8115287642 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= -0.000021 -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 3308. 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 3.33D-15 for 3308. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2199 1152. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000205 -0.000003039 -0.000001851 2 9 -0.000000425 -0.000001618 -0.000000971 3 9 0.000002223 0.000002614 0.000001229 4 8 0.000000673 0.000000780 0.000000202 5 7 -0.000002145 0.000000979 0.000000672 6 7 -0.000002000 0.000001261 0.000001268 7 7 -0.000002884 0.000002048 0.000001658 8 7 0.000000319 -0.000000875 -0.000000640 9 7 0.000000092 0.000001979 0.000001192 10 6 -0.000002757 0.000002363 0.000002210 11 6 -0.000002476 0.000001122 0.000001288 12 6 -0.000001456 -0.000000498 -0.000000055 13 6 0.000000169 -0.000000092 -0.000000190 14 6 0.000000771 -0.000001285 -0.000000937 15 6 0.000002285 -0.000001041 -0.000001043 16 6 0.000000337 -0.000001729 -0.000001168 17 6 -0.000000411 -0.000002509 -0.000001646 18 6 0.000000074 -0.000001428 -0.000000755 19 6 0.000000146 0.000001415 0.000000907 20 6 0.000000025 -0.000000668 -0.000000399 21 6 -0.000000694 -0.000001024 -0.000000666 22 6 -0.000000501 -0.000000454 -0.000000172 23 6 -0.000000043 0.000000736 0.000000480 24 6 0.000000754 0.000001097 0.000000584 25 6 0.000000740 0.000000391 0.000000144 26 6 0.000000497 0.000000182 0.000000059 27 6 0.000001280 0.000001244 0.000000531 28 6 0.000001233 0.000001617 0.000000919 29 6 0.000001212 0.000000857 0.000000276 30 6 0.000000528 -0.000000243 -0.000000232 31 6 -0.000000009 -0.000000496 -0.000000290 32 1 -0.000002968 0.000003072 0.000002472 33 1 -0.000002251 0.000000700 0.000000913 34 1 0.000000622 0.000000342 0.000000334 35 1 0.000000330 -0.000001970 -0.000001338 36 1 -0.000000651 -0.000003153 -0.000001859 37 1 -0.000001298 -0.000001863 -0.000000961 38 1 -0.000001223 -0.000000669 -0.000000222 39 1 0.000001370 0.000001917 0.000000994 40 1 0.000001323 0.000000707 0.000000190 41 1 0.000001441 0.000001848 0.000000917 42 1 0.000001350 0.000001141 0.000000511 43 1 0.000000130 -0.000000815 -0.000000545 44 1 -0.000001856 -0.000001010 -0.000000383 45 1 -0.000001711 -0.000000575 -0.000000043 46 1 0.000002723 -0.000000438 -0.000000762 47 1 0.000002718 -0.000001960 -0.000001732 48 1 0.000002603 -0.000000961 -0.000001089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003153 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000220 RMS 0.000000048 Search for a local minimum. Step number 119 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 119 DE= -2.32D-11 DEPred=-1.28D-11 R= 1.81D+00 Trust test= 1.81D+00 RLast= 8.15D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-3.52600871D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.39759521D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002359 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 0.00000 0.00000 0.00000 0.00000 3.27922 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R4 2.54428 0.00000 0.00000 0.00000 0.00000 2.54429 R5 2.65515 0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.84976 0.00000 0.00000 0.00000 0.00000 1.84976 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54119 -0.00000 0.00000 -0.00000 -0.00000 2.54119 R9 2.72580 0.00000 0.00000 0.00000 0.00000 2.72580 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49830 -0.00000 0.00000 -0.00000 -0.00000 2.49830 R13 2.46475 -0.00000 0.00000 -0.00000 -0.00000 2.46475 R14 2.60059 0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70029 -0.00000 0.00000 0.00000 0.00000 2.70029 R33 2.65167 -0.00000 0.00000 -0.00000 -0.00000 2.65167 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65140 -0.00000 0.00000 -0.00000 -0.00000 2.65140 R38 2.05055 -0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64971 -0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 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 1.56443 0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85047 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 0.00100 D104 3.13693 -0.00000 0.00000 -0.00000 -0.00000 3.13693 D105 -0.02773 -0.00000 0.00000 -0.00000 -0.00000 -0.02773 D106 3.10241 -0.00000 0.00000 -0.00000 -0.00000 3.10240 D107 -3.13141 0.00000 0.00000 0.00000 0.00000 -3.13141 D108 -0.00128 -0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.13922 -0.00000 0.00000 -0.00000 -0.00000 3.13922 D110 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D111 0.00334 -0.00000 0.00000 -0.00000 -0.00000 0.00334 D112 -3.13584 0.00000 0.00000 0.00000 0.00000 -3.13584 D113 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D114 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D115 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 D116 3.14016 -0.00000 0.00000 0.00000 0.00000 3.14016 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D120 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13079 -0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.292799D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995441 7.984301 6.706316 2 9 0 -2.014302 10.796733 2.824211 3 9 0 2.463743 9.476362 0.054283 4 8 0 1.049216 8.394194 4.507369 5 7 0 1.083033 11.160040 5.095508 6 7 0 2.108702 10.875575 5.924532 7 7 0 2.700848 12.490059 4.453916 8 7 0 -0.529432 7.361495 6.476605 9 7 0 3.814983 4.264223 11.912593 10 6 0 3.051101 11.699997 5.501644 11 6 0 1.454054 12.115006 4.224472 12 6 0 -0.144468 10.404107 5.144608 13 6 0 -0.084088 9.167660 4.204843 14 6 0 -1.387652 8.322018 4.372606 15 6 0 -1.376625 7.099754 3.447388 16 6 0 -1.519683 7.874236 5.800091 17 6 0 -2.201415 7.296721 8.061961 18 6 0 -0.888169 7.035720 7.764636 19 6 0 3.016084 4.736447 11.211060 20 6 0 0.111761 6.450622 8.664184 21 6 0 -0.089855 6.417307 10.052426 22 6 0 0.857270 5.852851 10.892013 23 6 0 2.034525 5.316015 10.349380 24 6 0 2.251845 5.351022 8.964598 25 6 0 1.295142 5.914786 8.134202 26 6 0 0.062860 9.644520 2.768862 27 6 0 1.203652 9.323510 2.033391 28 6 0 1.350575 9.800496 0.738773 29 6 0 0.394183 10.599687 0.128431 30 6 0 -0.749341 10.926287 0.851622 31 6 0 -0.894014 10.448220 2.145031 32 1 0 4.024368 11.736141 5.972227 33 1 0 0.792764 12.501756 3.462268 34 1 0 0.850017 7.941963 5.352327 35 1 0 -2.242497 8.956743 4.125404 36 1 0 -2.739547 7.104415 8.979632 37 1 0 -0.985673 6.851876 10.484659 38 1 0 0.697491 5.832419 11.965098 39 1 0 3.163809 4.934625 8.549072 40 1 0 1.454551 5.937032 7.061516 41 1 0 1.972611 8.706132 2.481045 42 1 0 0.543393 10.955661 -0.885224 43 1 0 -1.529819 11.547838 0.425536 44 1 0 -0.974929 11.057085 4.874124 45 1 0 -0.276422 10.078952 6.177756 46 1 0 -0.498368 6.482902 3.651090 47 1 0 -2.273727 6.494757 3.601388 48 1 0 -1.346470 7.412748 2.400485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893174 0.000000 3 F 8.733755 5.428514 0.000000 4 O 4.621973 4.241504 4.796035 0.000000 5 N 5.414238 3.858013 5.491364 2.827889 0.000000 6 N 5.918017 5.159202 6.045137 3.047641 1.349147 7 N 7.604135 5.268390 5.338105 4.416657 2.190415 8 N 2.553793 5.229310 7.394456 2.726992 4.351599 9 N 9.344848 12.619546 13.023508 8.918715 10.074150 10 C 7.198493 5.800245 5.912976 3.990547 2.080816 11 C 6.558985 3.965863 5.037102 3.753448 1.344738 12 C 4.052462 3.005774 5.794384 2.422954 1.442429 13 C 4.016675 2.878498 4.879948 1.405044 2.474880 14 C 2.853987 2.985705 5.900311 2.441659 3.831611 15 C 3.744810 3.802978 5.648881 2.946835 5.025150 16 C 1.735287 4.200179 7.172782 2.922452 4.250538 17 C 1.714940 6.302311 9.520370 4.940261 5.874749 18 C 2.541740 6.310404 8.754518 4.026003 5.293382 19 C 8.184113 11.505264 12.134478 7.885883 9.077401 20 C 3.979965 7.583806 9.424294 4.683525 5.988108 21 C 4.700463 8.667755 10.762972 5.996101 6.959901 22 C 6.075074 9.888243 11.539800 6.874515 7.862360 23 C 6.759603 10.151820 11.112234 6.676460 7.915879 24 C 6.290311 9.249873 9.821256 5.529386 7.076770 25 C 4.973012 7.936110 8.907051 4.400212 6.065586 26 C 5.254814 2.375976 3.627872 2.357673 2.958181 27 C 6.423558 3.626432 2.351183 2.647271 3.572667 28 C 7.602498 4.082148 1.346378 4.033710 4.571769 29 C 7.848463 3.620339 2.355936 4.946551 5.045826 30 C 6.926593 2.346916 3.614131 4.796956 4.628477 31 C 5.593944 1.355652 4.073115 3.684536 3.622252 32 H 7.993305 6.874448 6.524126 4.708073 3.122817 33 H 6.729171 3.345719 4.853818 4.246183 2.133525 34 H 4.077086 4.769215 5.746979 0.978850 3.236707 35 H 2.858964 2.265114 6.244416 3.361210 4.105456 36 H 2.451050 7.214458 10.600104 6.001615 6.793131 37 H 4.426899 8.677698 11.295094 6.499809 7.202969 38 H 6.776661 10.749607 12.580361 7.893296 8.701922 39 H 7.115661 9.692842 9.658101 5.724988 7.417043 40 H 4.911202 7.321502 7.914963 3.567297 5.593122 41 H 6.561668 4.514848 2.592999 2.248544 3.694378 42 H 8.887283 4.508544 2.599758 5.991413 6.008505 43 H 7.368517 2.559789 4.514131 5.766997 5.365260 44 H 4.108699 2.313055 6.128133 3.364917 2.072394 45 H 3.472752 3.844698 6.735617 2.717704 2.046492 46 H 4.221845 4.646603 5.538225 2.604086 5.144199 47 H 3.518549 4.379304 6.626881 3.933269 5.938442 48 H 4.646069 3.475183 4.927564 3.337889 5.216112 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428690 6.389690 0.000000 9 N 9.081754 11.159638 7.616889 0.000000 10 C 1.321598 1.358164 5.709059 9.847563 0.000000 11 C 2.203397 1.322046 5.621582 11.239039 2.086615 12 C 2.430501 3.595007 3.343636 9.958968 3.466766 13 C 3.268430 4.342378 2.936232 9.932565 4.233655 14 C 4.599307 5.839094 2.466973 10.019208 5.691046 15 C 5.704434 6.833321 3.156327 10.327280 6.707232 16 C 4.710488 6.397725 1.304289 8.879951 5.968046 17 C 5.996158 8.001308 2.305012 7.760184 7.316624 18 C 5.206890 7.320637 1.376171 6.856120 6.511102 19 C 8.152277 10.289648 6.471215 1.163350 9.004980 20 C 5.574377 7.804135 2.454857 5.389467 6.796860 21 C 6.461371 8.718352 3.724409 4.831537 7.647355 22 C 7.174240 9.428701 4.867729 3.509044 8.249733 23 C 7.105877 9.309532 5.075062 2.592283 8.080173 24 C 6.307391 8.456578 4.238823 3.509302 7.276011 25 C 5.491261 7.665163 2.858263 4.832204 6.594120 26 C 3.957174 4.230306 4.394356 11.253170 4.541219 27 C 4.285907 4.257648 5.157056 11.402371 4.592334 28 C 5.350014 4.781137 6.511978 12.711328 5.402299 29 C 6.050659 5.253954 7.185977 13.809651 6.094368 30 C 5.822834 5.227400 6.663072 13.695300 6.055138 31 C 4.845984 4.735303 5.331352 12.482857 5.328952 32 H 2.100625 2.150666 6.334747 9.547845 1.081667 33 H 3.230928 2.150416 6.103827 12.181902 3.146738 34 H 3.243114 4.991783 1.871850 8.084174 4.357739 35 H 5.084458 6.085138 3.317763 10.924886 6.118959 36 H 6.860087 8.892983 3.349006 7.722099 8.169906 37 H 6.823494 9.041537 4.066001 5.637485 8.039294 38 H 7.994584 10.235011 5.828119 3.490094 9.041249 39 H 6.579996 8.606347 4.881070 3.490951 7.420901 40 H 5.109780 7.162052 2.511455 5.648263 6.180123 41 H 4.072175 4.329048 4.902322 10.586736 4.387526 42 H 6.987802 5.959480 8.262294 14.807524 6.901791 43 H 6.627951 5.917277 7.425744 14.614049 6.839215 44 H 3.262680 3.967534 4.052629 10.891569 4.125050 45 H 2.527359 4.201095 2.745522 9.134496 3.762622 46 H 5.591148 6.853134 2.959125 9.580186 6.575816 47 H 6.617722 7.836890 3.472847 10.541527 7.685004 48 H 6.028954 6.810025 4.157514 11.270936 6.880139 11 12 13 14 15 11 C 0.000000 12 C 2.515770 0.000000 13 C 3.324623 1.554222 0.000000 14 C 4.741730 2.544915 1.562861 0.000000 15 C 5.811141 3.913760 2.553551 1.532996 0.000000 16 C 5.413854 2.953154 2.505731 1.501884 2.481028 17 C 7.162726 4.732635 4.781302 3.914689 4.691840 18 C 6.619510 4.331705 4.226563 3.661955 4.345264 19 C 10.280831 8.883316 8.850638 8.888963 9.227985 20 C 7.321068 5.299350 5.225550 4.916097 5.463664 21 C 8.295329 6.323309 6.462097 6.129646 6.763730 22 C 9.166616 7.399330 7.522789 7.323875 7.871944 23 C 9.169391 7.597786 7.555066 7.514598 7.902858 24 C 8.297997 6.772615 6.532885 6.569563 6.831067 25 C 7.331710 5.582486 5.284252 5.209775 5.523469 26 C 3.187088 2.502824 1.520208 2.534757 3.001391 27 C 3.557525 3.558762 2.529381 3.631773 3.688131 28 C 4.185423 4.691575 3.804258 4.784195 4.697682 29 C 4.494115 5.048804 4.347020 5.135731 5.138168 30 C 4.200490 4.366723 3.844402 4.425719 4.666245 31 C 3.551855 3.092123 2.557076 3.118734 3.625089 32 H 3.131246 4.454039 5.157534 6.595832 7.552591 33 H 1.080664 2.847595 3.526540 4.801369 5.821348 34 H 4.364769 2.663514 1.921355 2.472137 3.048941 35 H 4.863017 2.745062 2.170144 1.093044 2.158205 36 H 8.081080 5.685931 5.840123 4.953268 5.697657 37 H 8.534796 6.468548 6.753650 6.299214 7.052480 38 H 9.998029 8.253987 8.482703 8.257836 8.857735 39 H 8.554724 7.242258 6.880388 7.045076 7.164531 40 H 6.798248 5.117241 4.578749 4.582195 4.735969 41 H 3.863789 3.802593 2.722958 3.875166 3.838183 42 H 5.318117 6.093951 5.431341 6.189490 6.109502 43 H 4.863856 5.049451 4.694523 5.099557 5.379638 44 H 2.727856 1.090508 2.193505 2.811131 4.225803 45 H 3.309892 1.091115 2.181703 2.753219 4.188194 46 H 5.988432 4.210901 2.772399 2.166508 1.092399 47 H 6.772871 4.711506 3.507575 2.172276 1.092945 48 H 5.768977 4.233586 2.815853 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726415 6.610153 5.692775 0.000000 20 C 3.590448 2.535615 1.466760 4.226117 0.000000 21 C 4.716928 3.032162 2.500745 3.716797 1.403202 22 C 5.971899 4.410160 3.771767 2.451250 2.424116 23 C 6.314501 5.205639 4.263852 1.428933 2.797185 24 C 5.532191 4.942877 3.760028 2.451194 2.424733 25 C 4.148585 3.760435 2.481918 3.717147 1.402993 26 C 3.850545 6.217395 5.715597 10.202030 6.705087 27 C 4.868776 7.214293 6.515893 10.419005 7.308428 28 C 6.129093 8.515550 7.875195 11.751055 8.693011 29 C 6.577134 8.977061 8.523961 12.809239 9.494924 30 C 5.864792 8.201906 7.933823 12.641618 9.044844 31 C 4.514013 6.830176 6.574583 11.406405 7.713088 32 H 6.758731 7.926905 7.031338 8.801007 7.105761 33 H 5.676862 7.564038 7.156357 11.193165 8.008740 34 H 2.412583 4.131549 3.108343 7.020821 3.706415 35 H 2.121051 4.272452 4.332268 9.781109 5.694181 36 H 3.491443 1.081058 2.215521 6.611643 2.942262 37 H 4.824475 2.746886 2.727972 4.584403 2.163214 38 H 6.862375 5.077629 4.648240 2.673125 3.409001 39 H 6.175217 5.882381 4.631248 2.673439 3.409764 40 H 3.766964 4.026877 2.681386 4.593311 2.152999 41 H 4.889195 7.110243 6.236238 9.646781 6.839685 42 H 7.644926 10.048579 9.603925 13.824359 10.567538 43 H 6.510092 8.765730 8.639057 13.542075 9.826073 44 H 3.359271 5.080051 4.953177 9.799766 6.063411 45 H 2.559120 3.872549 3.486213 8.044694 4.415630 46 H 2.756283 4.797755 4.168790 8.517900 5.050189 47 H 2.702931 4.532669 4.420977 9.432967 5.596820 48 H 3.435155 5.726841 5.396879 10.189244 6.502772 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411227 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967969 8.999635 8.949172 7.849391 6.649535 27 C 8.626941 9.520538 9.268551 8.057357 6.989111 28 C 10.013238 10.904840 10.627423 9.395440 8.354291 29 C 10.780180 11.772918 11.622208 10.444005 9.319463 30 C 10.267455 11.363556 11.376839 10.291312 9.073645 31 C 8.911892 10.034645 10.110747 9.076583 7.823975 32 H 7.865422 8.297464 8.021033 7.270892 6.783140 33 H 9.012753 9.970617 10.030411 9.139888 8.091200 34 H 5.029798 5.920520 5.767946 4.661180 3.470794 35 H 6.797955 8.064100 8.383657 7.524503 6.151330 36 H 2.940046 4.261538 5.278859 5.290426 4.290534 37 H 1.085433 2.135516 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144950 1.084695 41 H 8.174246 8.951513 8.567813 7.305559 6.341038 42 H 11.858746 12.839023 12.658807 11.460793 10.359807 43 H 11.003311 12.152293 12.248381 11.207904 9.956667 44 H 7.008974 8.164313 8.484995 7.726786 6.498044 45 H 5.334372 6.431906 6.740066 6.042512 4.861869 46 H 6.414693 7.393625 7.255637 6.089187 4.861865 47 H 6.811107 7.960427 8.092334 7.110060 5.798240 48 H 7.818068 8.910432 8.888889 7.764417 6.488259 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789203 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507266 5.412177 6.187482 6.972785 7.047323 33 H 3.029418 3.508813 3.876259 3.858912 3.416967 34 H 3.192587 3.612350 4.998958 5.878807 5.632095 35 H 2.761868 4.048084 5.009127 5.062325 4.101983 36 H 7.271814 8.289961 9.586954 10.019029 9.199574 37 H 8.272352 9.073370 10.446755 11.099619 10.461935 38 H 9.975251 10.539578 11.924869 12.764228 12.310571 39 H 8.075260 8.096828 9.378981 10.520026 10.510162 40 H 5.840304 6.067390 7.410414 8.422137 8.265143 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413271 3.873590 3.383488 2.165421 1.084906 44 H 2.739430 3.977595 4.907964 4.960371 4.030945 45 H 3.453173 4.465095 5.683941 6.108617 5.413809 46 H 3.330034 3.685496 4.786084 5.491238 5.257726 47 H 4.009207 4.748960 5.679615 6.002468 5.433546 48 H 2.665092 3.207630 3.966947 4.283536 3.885936 31 32 33 34 35 31 C 0.000000 32 H 6.363698 0.000000 33 H 2.966032 4.162851 0.000000 34 H 4.428286 4.985637 4.936326 0.000000 35 H 2.822195 7.099959 4.713775 3.478328 0.000000 36 H 7.829354 8.732005 8.488215 5.171440 5.219359 37 H 9.082482 8.325779 9.186836 5.558676 6.815438 38 H 10.966869 9.046356 10.806815 6.942778 8.936763 39 H 9.374294 7.324023 9.421194 4.961541 8.060671 40 H 7.073782 6.435851 7.515859 2.703060 5.604246 41 H 3.371248 5.057571 4.094094 3.176229 4.531430 42 H 3.392062 7.729875 4.620961 6.934222 6.071511 43 H 2.137773 7.851766 3.940316 6.552803 4.572822 44 H 2.797358 5.163324 2.684240 3.641854 2.564907 45 H 4.096419 4.613601 3.793021 2.552826 3.055643 46 H 4.260105 7.310222 6.158675 2.615570 3.063796 47 H 4.433334 8.529888 6.745869 3.862379 2.517328 48 H 3.079620 7.764983 5.621539 3.717256 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324856 0.000000 38 H 4.726966 2.462525 0.000000 39 H 6.304203 4.963924 4.307898 0.000000 40 H 4.757353 4.302272 4.962781 2.477742 0.000000 41 H 8.185447 8.731984 9.991567 7.243215 5.377454 42 H 11.087162 12.184142 13.834815 11.494581 9.442855 43 H 9.714937 11.114590 13.068604 11.478526 9.188244 44 H 5.965959 7.011562 8.965268 8.253418 6.074702 45 H 4.771306 5.428302 7.243954 6.627399 4.575237 46 H 5.813993 6.860850 8.424721 6.308639 3.967729 47 H 5.432695 7.011849 8.900475 7.515343 5.116991 48 H 6.732080 8.111634 9.907423 8.018031 5.634595 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523287 0.000000 44 H 4.465624 5.956985 4.509842 0.000000 45 H 4.539653 7.164244 6.067674 1.773165 0.000000 46 H 3.523846 6.455152 6.092755 4.758789 4.400553 47 H 4.916984 6.925714 6.014405 4.911371 4.844930 48 H 3.563092 5.188420 4.586176 4.420195 4.745673 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327058 0.0737500 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8660487820 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8116422952 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= 0.000021 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 2420. 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 3.77D-15 for 2420. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1104 584. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000217 -0.000002988 -0.000001906 2 9 -0.000000592 -0.000001565 -0.000000864 3 9 0.000001995 0.000002646 0.000001372 4 8 0.000000599 0.000000701 0.000000563 5 7 -0.000001956 0.000000416 0.000000918 6 7 -0.000002494 0.000001600 0.000001398 7 7 -0.000002786 0.000002267 0.000002119 8 7 0.000000583 -0.000000903 -0.000000655 9 7 0.000000177 0.000001962 0.000001287 10 6 -0.000002662 0.000002256 0.000001660 11 6 -0.000002251 0.000001159 0.000001003 12 6 -0.000001403 -0.000000215 0.000000100 13 6 0.000000056 -0.000000252 -0.000000063 14 6 0.000000768 -0.000001289 -0.000000994 15 6 0.000002301 -0.000001272 -0.000001254 16 6 0.000000378 -0.000001517 -0.000001046 17 6 -0.000000293 -0.000002594 -0.000001468 18 6 -0.000000063 -0.000001355 -0.000000976 19 6 0.000000037 0.000001400 0.000000822 20 6 0.000000026 -0.000000678 -0.000000499 21 6 -0.000000680 -0.000001106 -0.000000421 22 6 -0.000000860 -0.000000292 -0.000000077 23 6 0.000000226 0.000000653 0.000000379 24 6 0.000000844 0.000001086 0.000000534 25 6 0.000000787 0.000000439 0.000000113 26 6 0.000000523 0.000000165 -0.000000019 27 6 0.000001067 0.000001273 0.000000652 28 6 0.000001703 0.000001551 0.000000549 29 6 0.000001040 0.000000855 0.000000428 30 6 0.000000370 -0.000000194 -0.000000215 31 6 0.000000325 -0.000000579 -0.000000460 32 1 -0.000003046 0.000003030 0.000002495 33 1 -0.000002336 0.000000684 0.000000804 34 1 0.000000473 0.000000581 0.000000030 35 1 0.000000381 -0.000001994 -0.000001315 36 1 -0.000000754 -0.000003127 -0.000001908 37 1 -0.000001291 -0.000001906 -0.000000972 38 1 -0.000001238 -0.000000688 -0.000000207 39 1 0.000001381 0.000001943 0.000000969 40 1 0.000001341 0.000000698 0.000000232 41 1 0.000001469 0.000001840 0.000000909 42 1 0.000001381 0.000001143 0.000000455 43 1 0.000000180 -0.000000819 -0.000000552 44 1 -0.000001811 -0.000001030 -0.000000256 45 1 -0.000001704 -0.000000702 -0.000000142 46 1 0.000002699 -0.000000425 -0.000000756 47 1 0.000002737 -0.000001897 -0.000001701 48 1 0.000002590 -0.000000961 -0.000001064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003127 RMS 0.000001348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000227 RMS 0.000000049 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= 2.82D-11 DEPred=-1.29D-11 R=-2.18D+00 Trust test=-2.18D+00 RLast= 8.41D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-3.28107045D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.39759562D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002192 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 -0.00000 0.00000 -0.00000 -0.00000 3.27922 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R4 2.54429 -0.00000 0.00000 -0.00000 -0.00000 2.54428 R5 2.65515 -0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.84976 -0.00000 0.00000 -0.00000 -0.00000 1.84976 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54119 0.00000 0.00000 0.00000 0.00000 2.54119 R9 2.72580 -0.00000 0.00000 -0.00000 -0.00000 2.72580 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49830 0.00000 0.00000 0.00000 0.00000 2.49830 R13 2.46475 0.00000 0.00000 0.00000 0.00000 2.46475 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 -0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70029 -0.00000 0.00000 -0.00000 -0.00000 2.70029 R33 2.65167 0.00000 0.00000 0.00000 0.00000 2.65167 R34 2.65127 0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65140 0.00000 0.00000 0.00000 0.00000 2.65140 R38 2.05055 0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64971 0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 -0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 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 1.56443 -0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85047 -0.00000 0.00000 -0.00000 -0.00000 1.85047 A3 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11244 -0.00000 0.00000 -0.00000 -0.00000 2.11243 A5 2.25108 0.00000 0.00000 0.00000 0.00000 2.25108 A6 1.78642 0.00000 0.00000 0.00000 0.00000 1.78642 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96125 -0.00000 0.00000 -0.00000 -0.00000 1.96125 A9 2.01067 0.00000 0.00000 -0.00000 -0.00000 2.01067 A10 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A11 2.15103 0.00000 0.00000 0.00000 0.00000 2.15103 A12 1.92756 -0.00000 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 1.94258 -0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90267 0.00000 0.00000 0.00000 0.00000 1.90267 A17 1.86640 0.00000 0.00000 -0.00000 -0.00000 1.86640 A18 1.93474 0.00000 0.00000 0.00000 0.00000 1.93475 A19 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89779 -0.00000 0.00000 0.00000 0.00000 1.89779 A21 1.91674 -0.00000 0.00000 -0.00000 -0.00000 1.91674 A22 1.93029 -0.00000 0.00000 -0.00000 -0.00000 1.93029 A23 1.87349 0.00000 0.00000 0.00000 0.00000 1.87349 A24 1.91044 0.00000 0.00000 0.00000 0.00000 1.91044 A25 1.90219 0.00000 0.00000 0.00000 0.00000 1.90219 A26 1.93024 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A27 1.93973 0.00000 0.00000 0.00000 0.00000 1.93973 A28 1.91418 -0.00000 0.00000 -0.00000 -0.00000 1.91418 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91405 0.00000 0.00000 -0.00000 -0.00000 1.91405 A31 1.90935 -0.00000 0.00000 0.00000 0.00000 1.90935 A32 1.89582 0.00000 0.00000 -0.00000 -0.00000 1.89582 A33 1.92139 0.00000 0.00000 -0.00000 -0.00000 1.92139 A34 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A35 1.92829 0.00000 0.00000 -0.00000 -0.00000 1.92829 A36 1.89764 0.00000 0.00000 0.00000 0.00000 1.89764 A37 1.89452 0.00000 0.00000 0.00000 0.00000 1.89452 A38 1.89240 0.00000 0.00000 0.00000 0.00000 1.89240 A39 1.98203 0.00000 0.00000 0.00000 0.00000 1.98203 A40 2.15582 -0.00000 0.00000 -0.00000 -0.00000 2.15581 A41 2.14534 -0.00000 0.00000 0.00000 0.00000 2.14534 A42 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10815 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A44 2.24822 0.00000 0.00000 0.00000 0.00000 2.24822 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08372 -0.00000 0.00000 0.00000 0.00000 2.08372 A47 2.20894 -0.00000 0.00000 -0.00000 -0.00000 2.20894 A48 2.11562 -0.00000 0.00000 -0.00000 -0.00000 2.11562 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07813 -0.00000 0.00000 -0.00000 -0.00000 2.07813 A51 2.10696 0.00000 0.00000 0.00000 0.00000 2.10696 A52 2.09791 0.00000 0.00000 0.00000 0.00000 2.09791 A53 2.07814 -0.00000 0.00000 -0.00000 -0.00000 2.07814 A54 2.08860 -0.00000 0.00000 0.00000 0.00000 2.08860 A55 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A56 2.09302 0.00000 0.00000 -0.00000 -0.00000 2.09302 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09348 0.00000 0.00000 0.00000 0.00000 2.09348 A59 2.09722 0.00000 0.00000 -0.00000 -0.00000 2.09722 A60 2.08824 -0.00000 0.00000 -0.00000 -0.00000 2.08824 A61 2.09302 0.00000 0.00000 0.00000 0.00000 2.09302 A62 2.10192 -0.00000 0.00000 -0.00000 -0.00000 2.10192 A63 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A64 2.08254 0.00000 0.00000 0.00000 0.00000 2.08254 A65 2.09345 -0.00000 0.00000 -0.00000 -0.00000 2.09345 A66 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A67 2.13671 -0.00000 0.00000 -0.00000 -0.00000 2.13671 A68 2.04572 -0.00000 0.00000 -0.00000 -0.00000 2.04572 A69 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08747 -0.00000 0.00000 0.00000 0.00000 2.08747 A71 2.10189 -0.00000 0.00000 -0.00000 -0.00000 2.10189 A72 2.07048 0.00000 0.00000 0.00000 0.00000 2.07048 A73 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A74 2.13573 -0.00000 0.00000 -0.00000 -0.00000 2.13573 A75 2.06327 0.00000 0.00000 0.00000 0.00000 2.06327 A76 2.10042 -0.00000 0.00000 -0.00000 -0.00000 2.10042 A77 2.11950 -0.00000 0.00000 -0.00000 -0.00000 2.11950 A78 2.08233 -0.00000 0.00000 -0.00000 -0.00000 2.08233 A79 2.11930 -0.00000 0.00000 -0.00000 -0.00000 2.11929 A80 2.08156 0.00000 0.00000 0.00000 0.00000 2.08156 A81 2.08326 -0.00000 0.00000 -0.00000 -0.00000 2.08326 A82 2.05437 -0.00000 0.00000 0.00000 0.00000 2.05437 A83 2.14550 0.00000 0.00000 0.00000 0.00000 2.14550 A84 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14206 -0.00000 0.00000 -0.00000 -0.00000 3.14206 D1 0.00074 -0.00000 0.00000 -0.00000 -0.00000 0.00074 D2 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D3 0.00746 0.00000 0.00000 0.00000 0.00000 0.00746 D4 -3.10984 0.00000 0.00000 -0.00000 -0.00000 -3.10984 D5 1.28385 0.00000 0.00000 0.00000 0.00000 1.28385 D6 -0.82652 -0.00000 0.00000 0.00000 0.00000 -0.82652 D7 -2.93370 0.00000 0.00000 0.00000 0.00000 -2.93370 D8 0.00848 -0.00000 0.00000 -0.00000 -0.00000 0.00848 D9 3.06138 -0.00000 0.00000 0.00000 0.00000 3.06138 D10 -0.01004 -0.00000 0.00000 -0.00000 -0.00000 -0.01004 D11 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D12 -3.05384 -0.00000 0.00000 -0.00000 -0.00000 -3.05385 D13 0.09595 -0.00000 0.00000 -0.00000 -0.00000 0.09595 D14 -1.55450 -0.00000 0.00000 -0.00002 -0.00002 -1.55452 D15 2.58924 -0.00000 0.00000 -0.00003 -0.00003 2.58921 D16 0.54035 -0.00000 0.00000 -0.00003 -0.00003 0.54032 D17 1.47965 -0.00000 0.00000 -0.00002 -0.00002 1.47963 D18 -0.65979 -0.00000 0.00000 -0.00002 -0.00002 -0.65982 D19 -2.70869 -0.00000 0.00000 -0.00002 -0.00002 -2.70871 D20 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00449 D21 3.12921 -0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D23 -3.13479 -0.00000 0.00000 -0.00000 -0.00000 -3.13479 D24 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D25 3.13966 0.00000 0.00000 0.00000 0.00000 3.13966 D26 -0.00881 0.00000 0.00000 0.00000 0.00000 -0.00881 D27 3.13451 0.00000 0.00000 0.00000 0.00000 3.13451 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13811 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-0.00000 -0.00000 0.00010 D121 3.13079 0.00000 0.00000 0.00000 0.00000 3.13079 D122 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D123 -0.00976 0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.153535D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995442 7.984299 6.706313 2 9 0 -2.014304 10.796742 2.824212 3 9 0 2.463722 9.476346 0.054265 4 8 0 1.049214 8.394199 4.507365 5 7 0 1.083041 11.160032 5.095515 6 7 0 2.108688 10.875573 5.924566 7 7 0 2.700880 12.490029 4.453939 8 7 0 -0.529430 7.361503 6.476603 9 7 0 3.814989 4.264238 11.912594 10 6 0 3.051104 11.699979 5.501685 11 6 0 1.454088 12.114983 4.224472 12 6 0 -0.144468 10.404112 5.144604 13 6 0 -0.084091 9.167665 4.204839 14 6 0 -1.387654 8.322022 4.372604 15 6 0 -1.376629 7.099758 3.447387 16 6 0 -1.519682 7.874242 5.800090 17 6 0 -2.201415 7.296719 8.061958 18 6 0 -0.888167 7.035723 7.764633 19 6 0 3.016089 4.736460 11.211060 20 6 0 0.111764 6.450627 8.664182 21 6 0 -0.089865 6.417288 10.052422 22 6 0 0.857261 5.852834 10.892009 23 6 0 2.034531 5.316025 10.349379 24 6 0 2.251863 5.351055 8.964600 25 6 0 1.295158 5.914817 8.134203 26 6 0 0.062854 9.644522 2.768856 27 6 0 1.203641 9.323506 2.033381 28 6 0 1.350559 9.800486 0.738761 29 6 0 0.394167 10.599680 0.128421 30 6 0 -0.749352 10.926287 0.851617 31 6 0 -0.894020 10.448224 2.145028 32 1 0 4.024361 11.736123 5.972289 33 1 0 0.792817 12.501726 3.462248 34 1 0 0.850014 7.941970 5.352324 35 1 0 -2.242499 8.956748 4.125404 36 1 0 -2.739548 7.104410 8.979627 37 1 0 -0.985693 6.851835 10.484653 38 1 0 0.697472 5.832383 11.965092 39 1 0 3.163836 4.934679 8.549076 40 1 0 1.454577 5.937080 7.061519 41 1 0 1.972600 8.706125 2.481033 42 1 0 0.543374 10.955651 -0.885235 43 1 0 -1.529829 11.547840 0.425533 44 1 0 -0.974922 11.057098 4.874117 45 1 0 -0.276430 10.078955 6.177750 46 1 0 -0.498372 6.482906 3.651087 47 1 0 -2.273731 6.494762 3.601390 48 1 0 -1.346477 7.412751 2.400484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893177 0.000000 3 F 8.733751 5.428514 0.000000 4 O 4.621972 4.241504 4.796037 0.000000 5 N 5.414238 3.858022 5.491382 2.827878 0.000000 6 N 5.918001 5.159212 6.045189 3.047649 1.349147 7 N 7.604136 5.268414 5.338132 4.416637 2.190415 8 N 2.553793 5.229310 7.394454 2.726991 4.351585 9 N 9.344848 12.619547 13.023516 8.918718 10.074130 10 C 7.198481 5.800264 5.913032 3.990541 2.080815 11 C 6.558994 3.965883 5.037101 3.753423 1.344738 12 C 4.052466 3.005772 5.794390 2.422953 1.442429 13 C 4.016676 2.878497 4.879949 1.405044 2.474879 14 C 2.853986 2.985707 5.900306 2.441658 3.831610 15 C 3.744806 3.802982 5.648871 2.946837 5.025150 16 C 1.735287 4.200180 7.172778 2.922451 4.250531 17 C 1.714940 6.302314 9.520369 4.940261 5.874745 18 C 2.541740 6.310405 8.754517 4.026003 5.293372 19 C 8.184114 11.505264 12.134484 7.885886 9.077382 20 C 3.979966 7.583807 9.424295 4.683526 5.988093 21 C 4.700463 8.667763 10.762982 5.996110 6.959904 22 C 6.075073 9.888249 11.539811 6.874523 7.862358 23 C 6.759603 10.151821 11.112238 6.676462 7.915861 24 C 6.290313 9.249868 9.821251 5.529379 7.076735 25 C 4.973014 7.936104 8.907044 4.400203 6.065551 26 C 5.254815 2.375976 3.627872 2.357673 2.958190 27 C 6.423556 3.626432 2.351183 2.647273 3.572679 28 C 7.602496 4.082149 1.346378 4.033711 4.571787 29 C 7.848460 3.620339 2.355936 4.946552 5.045845 30 C 6.926592 2.346917 3.614131 4.796957 4.628495 31 C 5.593945 1.355652 4.073115 3.684536 3.622265 32 H 7.993285 6.874467 6.524201 4.708074 3.122816 33 H 6.729191 3.345742 4.853781 4.246149 2.133525 34 H 4.077083 4.769213 5.746981 0.978850 3.236692 35 H 2.858964 2.265117 6.244411 3.361210 4.105459 36 H 2.451049 7.214459 10.600102 6.001616 6.793127 37 H 4.426897 8.677712 11.295110 6.499824 7.202988 38 H 6.776659 10.749617 12.580377 7.893308 8.701931 39 H 7.115663 9.692832 9.658090 5.724975 7.416995 40 H 4.911206 7.321490 7.914946 3.567276 5.593071 41 H 6.561666 4.514848 2.592999 2.248546 3.694386 42 H 8.887280 4.508544 2.599758 5.991414 6.008525 43 H 7.368517 2.559790 4.514131 5.766998 5.365278 44 H 4.108714 2.313052 6.128134 3.364916 2.072396 45 H 3.472749 3.844690 6.735625 2.717705 2.046491 46 H 4.221841 4.646607 5.538214 2.604088 5.144195 47 H 3.518541 4.379309 6.626870 3.933270 5.938440 48 H 4.646065 3.475188 4.927553 3.337892 5.216115 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428668 6.389668 0.000000 9 N 9.081724 11.159589 7.616891 0.000000 10 C 1.321598 1.358164 5.709034 9.847514 0.000000 11 C 2.203397 1.322046 5.621567 11.239007 2.086615 12 C 2.430500 3.595007 3.343634 9.958968 3.466765 13 C 3.268439 4.342375 2.936232 9.932568 4.233660 14 C 4.599306 5.839093 2.466974 10.019210 5.691045 15 C 5.704440 6.833320 3.156329 10.327285 6.707235 16 C 4.710473 6.397716 1.304290 8.879953 5.968032 17 C 5.996135 8.001298 2.305012 7.760184 7.316602 18 C 5.206865 7.320616 1.376171 6.856121 6.511074 19 C 8.152246 10.289601 6.471216 1.163350 9.004932 20 C 5.574348 7.804105 2.454857 5.389468 6.796823 21 C 6.461357 8.718341 3.724411 4.831537 7.647334 22 C 7.174223 9.428682 4.867731 3.509043 8.249706 23 C 7.105846 9.309489 5.075063 2.592283 8.080126 24 C 6.307345 8.456514 4.238822 3.509303 7.275947 25 C 5.491214 7.665104 2.858261 4.832205 6.594058 26 C 3.957200 4.230319 4.394356 11.253174 4.541244 27 C 4.285947 4.257663 5.157055 11.402376 4.592372 28 C 5.350060 4.781167 6.511976 12.711334 5.402349 29 C 6.050702 5.253993 7.185975 13.809655 6.094418 30 C 5.822867 5.227438 6.663072 13.695303 6.055180 31 C 4.846007 4.735329 5.331352 12.482860 5.328981 32 H 2.100625 2.150666 6.334718 9.547781 1.081667 33 H 3.230928 2.150416 6.103816 12.181875 3.146738 34 H 3.243108 4.991758 1.871847 8.084178 4.357722 35 H 5.084458 6.085147 3.317763 10.924887 6.118963 36 H 6.860063 8.892975 3.349007 7.722101 8.169883 37 H 6.823493 9.041547 4.066005 5.637484 8.039291 38 H 7.994576 10.235004 5.828122 3.490093 9.041233 39 H 6.579940 8.606265 4.881068 3.490952 7.420821 40 H 5.109720 7.161975 2.511451 5.648264 6.180047 41 H 4.072216 4.329051 4.902320 10.586742 4.387559 42 H 6.987848 5.959524 8.262292 14.807529 6.901847 43 H 6.627980 5.917320 7.425744 14.614052 6.839256 44 H 3.262675 3.967539 4.052635 10.891573 4.125049 45 H 2.527349 4.201093 2.745518 9.134500 3.762615 46 H 5.591153 6.853125 2.959128 9.580192 6.575816 47 H 6.617723 7.836889 3.472849 10.541531 7.685004 48 H 6.028968 6.810031 4.157516 11.270941 6.880152 11 12 13 14 15 11 C 0.000000 12 C 2.515771 0.000000 13 C 3.324615 1.554222 0.000000 14 C 4.741729 2.544915 1.562860 0.000000 15 C 5.811136 3.913761 2.553552 1.532997 0.000000 16 C 5.413849 2.953154 2.505731 1.501884 2.481028 17 C 7.162728 4.732639 4.781303 3.914689 4.691837 18 C 6.619500 4.331707 4.226564 3.661955 4.345263 19 C 10.280801 8.883316 8.850640 8.888965 9.227989 20 C 7.321051 5.299352 5.225551 4.916098 5.463665 21 C 8.295331 6.323324 6.462107 6.129650 6.763728 22 C 9.166611 7.399342 7.522798 7.323878 7.871943 23 C 9.169364 7.597786 7.555068 7.514600 7.902861 24 C 8.297950 6.772603 6.532879 6.569563 6.831073 25 C 7.331665 5.582472 5.284245 5.209774 5.523475 26 C 3.187088 2.502826 1.520208 2.534755 3.001390 27 C 3.557520 3.558767 2.529382 3.631769 3.688125 28 C 4.185427 4.691580 3.804259 4.784191 4.697674 29 C 4.494130 5.048808 4.347020 5.135727 5.138162 30 C 4.200511 4.366725 3.844402 4.425717 4.666243 31 C 3.551870 3.092124 2.557076 3.118734 3.625089 32 H 3.131246 4.454038 5.157542 6.595831 7.552596 33 H 1.080664 2.847597 3.526524 4.801367 5.821338 34 H 4.364744 2.663510 1.921354 2.472135 3.048942 35 H 4.863026 2.745063 2.170143 1.093044 2.158205 36 H 8.081084 5.685936 5.840125 4.953267 5.697653 37 H 8.534818 6.468574 6.753667 6.299220 7.052476 38 H 9.998036 8.254006 8.482716 8.257841 8.857733 39 H 8.554659 7.242237 6.880377 7.045075 7.164539 40 H 6.798185 5.117214 4.578733 4.582193 4.735979 41 H 3.863774 3.802598 2.722959 3.875162 3.838175 42 H 5.318135 6.093955 5.431341 6.189486 6.109495 43 H 4.863882 5.049453 4.694523 5.099557 5.379638 44 H 2.727866 1.090508 2.193506 2.811139 4.225810 45 H 3.309894 1.091115 2.181702 2.753214 4.188190 46 H 5.988419 4.210902 2.772400 2.166508 1.092399 47 H 6.772869 4.711506 3.507575 2.172276 1.092945 48 H 5.768975 4.233587 2.815854 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726416 6.610153 5.692775 0.000000 20 C 3.590448 2.535615 1.466761 4.226117 0.000000 21 C 4.716929 3.032160 2.500745 3.716796 1.403202 22 C 5.971900 4.410158 3.771767 2.451250 2.424116 23 C 6.314502 5.205639 4.263852 1.428932 2.797185 24 C 5.532192 4.942879 3.760028 2.451194 2.424734 25 C 4.148585 3.760438 2.481919 3.717147 1.402993 26 C 3.850544 6.217396 5.715598 10.202033 6.705089 27 C 4.868773 7.214292 6.515893 10.419009 7.308430 28 C 6.129091 8.515550 7.875195 11.751060 8.693013 29 C 6.577131 8.977060 8.523960 12.809243 9.494925 30 C 5.864791 8.201906 7.933823 12.641621 9.044845 31 C 4.514013 6.830177 6.574584 11.406408 7.713089 32 H 6.758712 7.926873 7.031301 8.800944 7.105714 33 H 5.676862 7.564050 7.156355 11.193140 8.008729 34 H 2.412580 4.131548 3.108343 7.020824 3.706416 35 H 2.121051 4.272452 4.332268 9.781110 5.694181 36 H 3.491442 1.081058 2.215522 6.611645 2.942264 37 H 4.824479 2.746881 2.727973 4.584403 2.163215 38 H 6.862376 5.077626 4.648240 2.673125 3.409001 39 H 6.175216 5.882384 4.631249 2.673440 3.409764 40 H 3.766963 4.026881 2.681387 4.593311 2.152999 41 H 4.889192 7.110242 6.236238 9.646787 6.839686 42 H 7.644923 10.048578 9.603924 13.824363 10.567539 43 H 6.510091 8.765731 8.639058 13.542078 9.826074 44 H 3.359280 5.080065 4.953187 9.799770 6.063419 45 H 2.559114 3.872550 3.486213 8.044697 4.415631 46 H 2.756284 4.797752 4.168789 8.517905 5.050190 47 H 2.702931 4.532662 4.420975 9.432969 5.596820 48 H 3.435156 5.726838 5.396878 10.189248 6.502773 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967979 8.999644 8.949174 7.849386 6.649528 27 C 8.626951 9.520548 9.268555 8.057352 6.989104 28 C 10.013248 10.904850 10.627427 9.395436 8.354284 29 C 10.780189 11.772928 11.622211 10.444000 9.319457 30 C 10.267464 11.363565 11.376842 10.291307 9.073639 31 C 8.911901 10.034653 10.110749 9.076578 7.823969 32 H 7.865389 8.297424 8.020973 7.270816 6.783069 33 H 9.012763 9.970620 10.030390 9.139846 8.091161 34 H 5.029806 5.920528 5.767948 4.661176 3.470786 35 H 6.797959 8.064103 8.383658 7.524502 6.151328 36 H 2.940043 4.261536 5.278861 5.290431 4.290539 37 H 1.085433 2.135515 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144949 1.084694 41 H 8.174256 8.951523 8.567817 7.305554 6.341030 42 H 11.858755 12.839032 12.658811 11.460789 10.359800 43 H 11.003320 12.152301 12.248384 11.207899 9.956661 44 H 7.008994 8.164330 8.485000 7.726779 6.498036 45 H 5.334388 6.431920 6.740069 6.042502 4.861856 46 H 6.414692 7.393625 7.255641 6.089195 4.861873 47 H 6.811100 7.960422 8.092336 7.110069 5.798250 48 H 7.818067 8.910433 8.888892 7.764423 6.488265 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507297 5.412225 6.187546 6.972847 7.047372 33 H 3.029398 3.508778 3.876229 3.858899 3.416971 34 H 3.192586 3.612350 4.998959 5.878807 5.632094 35 H 2.761867 4.048081 5.009123 5.062322 4.101982 36 H 7.271815 8.289961 9.586953 10.019028 9.199574 37 H 8.272368 9.073386 10.446771 11.099635 10.461950 38 H 9.975264 10.539593 11.924885 12.764242 12.310584 39 H 8.075249 8.096817 9.378970 10.520015 10.510151 40 H 5.840288 6.067373 7.410398 8.422122 8.265130 41 H 2.147221 1.082981 2.149436 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383489 2.165420 1.084906 44 H 2.739429 3.977595 4.907964 4.960370 4.030943 45 H 3.453173 4.465100 5.683947 6.108620 5.413809 46 H 3.330033 3.685489 4.786077 5.491232 5.257724 47 H 4.009206 4.748954 5.679607 6.002462 5.433544 48 H 2.665091 3.207624 3.966939 4.283529 3.885934 31 32 33 34 35 31 C 0.000000 32 H 6.363732 0.000000 33 H 2.966034 4.162851 0.000000 34 H 4.428285 4.985623 4.936297 0.000000 35 H 2.822195 7.099962 4.713788 3.478325 0.000000 36 H 7.829355 8.731970 8.488232 5.171440 5.219358 37 H 9.082497 8.325764 9.186867 5.558689 6.815444 38 H 10.966881 9.046326 10.806830 6.942790 8.936767 39 H 9.374284 7.323931 9.421133 4.961531 8.060668 40 H 7.073769 6.435768 7.515800 2.703040 5.604243 41 H 3.371248 5.057616 4.094051 3.176231 4.531426 42 H 3.392061 7.729945 4.620951 6.934223 6.071508 43 H 2.137773 7.851814 3.940333 6.552803 4.572822 44 H 2.797356 5.163322 2.684256 3.641853 2.564916 45 H 4.096416 4.613592 3.793028 2.552824 3.055635 46 H 4.260105 7.310225 6.158654 2.615572 3.063796 47 H 4.433334 8.529888 6.745865 3.862378 2.517328 48 H 3.079621 7.765001 5.621529 3.717257 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324845 0.000000 38 H 4.726961 2.462525 0.000000 39 H 6.304209 4.963924 4.307899 0.000000 40 H 4.757361 4.302272 4.962781 2.477741 0.000000 41 H 8.185447 8.732000 9.991582 7.243203 5.377435 42 H 11.087161 12.184158 13.834830 11.494570 9.442841 43 H 9.714937 11.114605 13.068616 11.478516 9.188232 44 H 5.965974 7.011595 8.965292 8.253402 6.074683 45 H 4.771307 5.428330 7.243975 6.627382 4.575211 46 H 5.813989 6.860846 8.424719 6.308650 3.967743 47 H 5.432687 7.011837 8.900466 7.515357 5.117009 48 H 6.732076 8.111633 9.907422 8.018039 5.634603 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465625 5.956984 4.509839 0.000000 45 H 4.539661 7.164247 6.067671 1.773165 0.000000 46 H 3.523838 6.455145 6.092755 4.758795 4.400551 47 H 4.916976 6.925707 6.014404 4.911379 4.844923 48 H 3.563084 5.188412 4.586176 4.420201 4.745670 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327057 0.0737501 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8659418215 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8115353766 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= -0.000020 -0.000003 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 2407. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2352 1272. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2407. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2199 1152. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000218 -0.000003036 -0.000001851 2 9 -0.000000432 -0.000001613 -0.000000986 3 9 0.000002226 0.000002612 0.000001227 4 8 0.000000659 0.000000806 0.000000191 5 7 -0.000002126 0.000000979 0.000000691 6 7 -0.000002001 0.000001258 0.000001276 7 7 -0.000002892 0.000002068 0.000001665 8 7 0.000000309 -0.000000877 -0.000000649 9 7 0.000000088 0.000001980 0.000001192 10 6 -0.000002771 0.000002338 0.000002204 11 6 -0.000002478 0.000001114 0.000001263 12 6 -0.000001446 -0.000000492 -0.000000042 13 6 0.000000169 -0.000000090 -0.000000187 14 6 0.000000764 -0.000001290 -0.000000935 15 6 0.000002283 -0.000001038 -0.000001042 16 6 0.000000354 -0.000001733 -0.000001153 17 6 -0.000000419 -0.000002509 -0.000001648 18 6 0.000000081 -0.000001420 -0.000000774 19 6 0.000000153 0.000001412 0.000000907 20 6 0.000000028 -0.000000666 -0.000000398 21 6 -0.000000702 -0.000001022 -0.000000659 22 6 -0.000000499 -0.000000459 -0.000000166 23 6 -0.000000041 0.000000735 0.000000481 24 6 0.000000755 0.000001098 0.000000583 25 6 0.000000750 0.000000386 0.000000134 26 6 0.000000504 0.000000179 0.000000061 27 6 0.000001270 0.000001241 0.000000541 28 6 0.000001239 0.000001617 0.000000913 29 6 0.000001203 0.000000860 0.000000278 30 6 0.000000524 -0.000000244 -0.000000220 31 6 0.000000003 -0.000000495 -0.000000307 32 1 -0.000002962 0.000003071 0.000002474 33 1 -0.000002254 0.000000702 0.000000908 34 1 0.000000619 0.000000342 0.000000327 35 1 0.000000333 -0.000001978 -0.000001335 36 1 -0.000000653 -0.000003154 -0.000001853 37 1 -0.000001301 -0.000001864 -0.000000962 38 1 -0.000001225 -0.000000671 -0.000000220 39 1 0.000001369 0.000001920 0.000000995 40 1 0.000001321 0.000000710 0.000000195 41 1 0.000001444 0.000001844 0.000000920 42 1 0.000001351 0.000001140 0.000000509 43 1 0.000000131 -0.000000815 -0.000000544 44 1 -0.000001853 -0.000001019 -0.000000372 45 1 -0.000001705 -0.000000565 -0.000000049 46 1 0.000002724 -0.000000438 -0.000000763 47 1 0.000002720 -0.000001960 -0.000001733 48 1 0.000002603 -0.000000962 -0.000001089 ------------------------------------------------------------------- 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 0.000000213 RMS 0.000000047 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= -4.55D-12 DEPred=-1.15D-11 R= 3.94D-01 Trust test= 3.94D-01 RLast= 8.00D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-3.11373612D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.39759523D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002210 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 0.00000 0.00000 0.00000 0.00000 3.27922 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R4 2.54428 0.00000 0.00000 0.00000 0.00000 2.54429 R5 2.65515 0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.84976 0.00000 0.00000 0.00000 0.00000 1.84976 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54119 -0.00000 0.00000 -0.00000 -0.00000 2.54119 R9 2.72580 0.00000 0.00000 0.00000 0.00000 2.72580 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49830 -0.00000 0.00000 -0.00000 -0.00000 2.49830 R13 2.46475 -0.00000 0.00000 -0.00000 -0.00000 2.46475 R14 2.60059 0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70029 -0.00000 0.00000 0.00000 0.00000 2.70029 R33 2.65167 -0.00000 0.00000 -0.00000 -0.00000 2.65167 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65140 -0.00000 0.00000 -0.00000 -0.00000 2.65140 R38 2.05055 -0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64971 -0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 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 1.56443 0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85047 0.00000 0.00000 0.00000 0.00000 1.85047 A3 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11243 0.00000 0.00000 0.00000 0.00000 2.11244 A5 2.25108 -0.00000 0.00000 -0.00000 -0.00000 2.25108 A6 1.78642 -0.00000 0.00000 -0.00000 -0.00000 1.78642 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96125 0.00000 0.00000 0.00000 0.00000 1.96125 A9 2.01067 -0.00000 0.00000 0.00000 0.00000 2.01067 A10 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15103 -0.00000 0.00000 -0.00000 -0.00000 2.15103 A12 1.92756 0.00000 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 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90267 -0.00000 0.00000 -0.00000 -0.00000 1.90267 A17 1.86640 -0.00000 0.00000 0.00000 0.00000 1.86640 A18 1.93475 -0.00000 0.00000 -0.00000 -0.00000 1.93474 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89779 0.00000 0.00000 -0.00000 -0.00000 1.89779 A21 1.91674 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.133285D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995441 7.984301 6.706316 2 9 0 -2.014302 10.796734 2.824210 3 9 0 2.463743 9.476362 0.054283 4 8 0 1.049216 8.394194 4.507369 5 7 0 1.083033 11.160040 5.095508 6 7 0 2.108702 10.875576 5.924532 7 7 0 2.700848 12.490059 4.453916 8 7 0 -0.529432 7.361495 6.476604 9 7 0 3.814983 4.264222 11.912593 10 6 0 3.051101 11.699997 5.501644 11 6 0 1.454053 12.115006 4.224472 12 6 0 -0.144468 10.404107 5.144608 13 6 0 -0.084088 9.167660 4.204843 14 6 0 -1.387652 8.322018 4.372605 15 6 0 -1.376625 7.099754 3.447388 16 6 0 -1.519683 7.874236 5.800091 17 6 0 -2.201415 7.296722 8.061961 18 6 0 -0.888169 7.035720 7.764636 19 6 0 3.016084 4.736447 11.211060 20 6 0 0.111761 6.450622 8.664184 21 6 0 -0.089855 6.417307 10.052426 22 6 0 0.857270 5.852851 10.892013 23 6 0 2.034525 5.316014 10.349380 24 6 0 2.251845 5.351021 8.964598 25 6 0 1.295142 5.914786 8.134202 26 6 0 0.062860 9.644520 2.768862 27 6 0 1.203652 9.323510 2.033391 28 6 0 1.350575 9.800495 0.738774 29 6 0 0.394183 10.599687 0.128431 30 6 0 -0.749341 10.926287 0.851622 31 6 0 -0.894014 10.448220 2.145031 32 1 0 4.024368 11.736142 5.972227 33 1 0 0.792763 12.501756 3.462268 34 1 0 0.850017 7.941963 5.352327 35 1 0 -2.242497 8.956743 4.125404 36 1 0 -2.739546 7.104416 8.979632 37 1 0 -0.985673 6.851876 10.484659 38 1 0 0.697491 5.832419 11.965098 39 1 0 3.163808 4.934624 8.549072 40 1 0 1.454551 5.937032 7.061516 41 1 0 1.972611 8.706132 2.481045 42 1 0 0.543394 10.955661 -0.885224 43 1 0 -1.529819 11.547838 0.425536 44 1 0 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6.302312 9.520370 4.940261 5.874749 18 C 2.541740 6.310404 8.754518 4.026003 5.293382 19 C 8.184113 11.505264 12.134478 7.885884 9.077401 20 C 3.979965 7.583807 9.424294 4.683525 5.988108 21 C 4.700463 8.667755 10.762971 5.996101 6.959901 22 C 6.075074 9.888243 11.539800 6.874515 7.862360 23 C 6.759603 10.151821 11.112234 6.676460 7.915879 24 C 6.290311 9.249874 9.821255 5.529386 7.076770 25 C 4.973012 7.936110 8.907051 4.400212 6.065587 26 C 5.254814 2.375976 3.627872 2.357672 2.958181 27 C 6.423558 3.626433 2.351183 2.647271 3.572667 28 C 7.602498 4.082148 1.346378 4.033709 4.571769 29 C 7.848463 3.620339 2.355936 4.946551 5.045826 30 C 6.926593 2.346916 3.614131 4.796956 4.628477 31 C 5.593944 1.355652 4.073115 3.684536 3.622252 32 H 7.993304 6.874448 6.524126 4.708074 3.122816 33 H 6.729170 3.345719 4.853818 4.246183 2.133525 34 H 4.077085 4.769216 5.746979 0.978850 3.236707 35 H 2.858964 2.265115 6.244416 3.361210 4.105456 36 H 2.451050 7.214458 10.600104 6.001615 6.793130 37 H 4.426899 8.677698 11.295093 6.499809 7.202969 38 H 6.776661 10.749608 12.580361 7.893296 8.701922 39 H 7.115661 9.692842 9.658101 5.724988 7.417043 40 H 4.911202 7.321503 7.914963 3.567297 5.593123 41 H 6.561668 4.514848 2.592999 2.248544 3.694378 42 H 8.887283 4.508544 2.599758 5.991412 6.008505 43 H 7.368517 2.559789 4.514131 5.766997 5.365260 44 H 4.108698 2.313056 6.128134 3.364916 2.072394 45 H 3.472751 3.844699 6.735617 2.717704 2.046492 46 H 4.221845 4.646604 5.538224 2.604086 5.144199 47 H 3.518549 4.379305 6.626881 3.933269 5.938442 48 H 4.646069 3.475184 4.927564 3.337889 5.216112 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428690 6.389691 0.000000 9 N 9.081754 11.159639 7.616889 0.000000 10 C 1.321598 1.358164 5.709060 9.847564 0.000000 11 C 2.203397 1.322046 5.621582 11.239039 2.086615 12 C 2.430501 3.595007 3.343636 9.958968 3.466766 13 C 3.268430 4.342378 2.936233 9.932565 4.233655 14 C 4.599307 5.839094 2.466973 10.019208 5.691046 15 C 5.704434 6.833321 3.156327 10.327280 6.707232 16 C 4.710488 6.397725 1.304289 8.879951 5.968046 17 C 5.996158 8.001308 2.305012 7.760184 7.316624 18 C 5.206890 7.320637 1.376171 6.856120 6.511103 19 C 8.152277 10.289649 6.471215 1.163350 9.004981 20 C 5.574377 7.804135 2.454857 5.389467 6.796861 21 C 6.461371 8.718352 3.724409 4.831537 7.647355 22 C 7.174240 9.428701 4.867729 3.509044 8.249733 23 C 7.105878 9.309532 5.075062 2.592283 8.080173 24 C 6.307392 8.456578 4.238823 3.509302 7.276012 25 C 5.491262 7.665164 2.858263 4.832204 6.594120 26 C 3.957174 4.230306 4.394356 11.253170 4.541219 27 C 4.285907 4.257648 5.157056 11.402371 4.592334 28 C 5.350014 4.781137 6.511978 12.711328 5.402299 29 C 6.050659 5.253954 7.185977 13.809651 6.094367 30 C 5.822834 5.227400 6.663072 13.695300 6.055138 31 C 4.845984 4.735302 5.331352 12.482857 5.328952 32 H 2.100625 2.150666 6.334747 9.547846 1.081667 33 H 3.230929 2.150416 6.103827 12.181903 3.146738 34 H 3.243114 4.991783 1.871850 8.084175 4.357739 35 H 5.084458 6.085138 3.317763 10.924886 6.118959 36 H 6.860087 8.892983 3.349006 7.722099 8.169906 37 H 6.823494 9.041537 4.066001 5.637485 8.039294 38 H 7.994584 10.235011 5.828119 3.490094 9.041249 39 H 6.579997 8.606348 4.881070 3.490951 7.420902 40 H 5.109781 7.162053 2.511455 5.648263 6.180124 41 H 4.072175 4.329048 4.902322 10.586736 4.387526 42 H 6.987802 5.959480 8.262294 14.807523 6.901790 43 H 6.627950 5.917277 7.425744 14.614049 6.839214 44 H 3.262680 3.967534 4.052628 10.891569 4.125050 45 H 2.527359 4.201095 2.745522 9.134496 3.762622 46 H 5.591148 6.853134 2.959125 9.580186 6.575816 47 H 6.617722 7.836890 3.472847 10.541527 7.685004 48 H 6.028954 6.810025 4.157514 11.270936 6.880139 11 12 13 14 15 11 C 0.000000 12 C 2.515770 0.000000 13 C 3.324623 1.554222 0.000000 14 C 4.741730 2.544915 1.562861 0.000000 15 C 5.811141 3.913760 2.553551 1.532996 0.000000 16 C 5.413854 2.953154 2.505731 1.501884 2.481028 17 C 7.162726 4.732634 4.781301 3.914689 4.691840 18 C 6.619510 4.331705 4.226563 3.661955 4.345264 19 C 10.280831 8.883316 8.850638 8.888963 9.227985 20 C 7.321068 5.299350 5.225550 4.916097 5.463664 21 C 8.295329 6.323309 6.462097 6.129646 6.763730 22 C 9.166616 7.399330 7.522789 7.323875 7.871944 23 C 9.169391 7.597786 7.555066 7.514598 7.902858 24 C 8.297998 6.772615 6.532885 6.569563 6.831066 25 C 7.331710 5.582486 5.284253 5.209775 5.523469 26 C 3.187087 2.502824 1.520208 2.534757 3.001391 27 C 3.557525 3.558762 2.529381 3.631772 3.688131 28 C 4.185423 4.691575 3.804258 4.784195 4.697682 29 C 4.494115 5.048805 4.347020 5.135731 5.138168 30 C 4.200490 4.366724 3.844402 4.425719 4.666245 31 C 3.551855 3.092123 2.557076 3.118734 3.625089 32 H 3.131246 4.454039 5.157534 6.595832 7.552591 33 H 1.080664 2.847596 3.526540 4.801368 5.821348 34 H 4.364769 2.663513 1.921355 2.472137 3.048941 35 H 4.863017 2.745063 2.170144 1.093044 2.158205 36 H 8.081079 5.685930 5.840123 4.953268 5.697657 37 H 8.534796 6.468548 6.753650 6.299214 7.052480 38 H 9.998029 8.253987 8.482703 8.257836 8.857735 39 H 8.554725 7.242259 6.880389 7.045076 7.164531 40 H 6.798249 5.117241 4.578749 4.582195 4.735969 41 H 3.863789 3.802593 2.722958 3.875166 3.838182 42 H 5.318117 6.093951 5.431341 6.189490 6.109502 43 H 4.863855 5.049452 4.694523 5.099558 5.379639 44 H 2.727857 1.090508 2.193505 2.811131 4.225803 45 H 3.309892 1.091115 2.181703 2.753220 4.188194 46 H 5.988432 4.210901 2.772399 2.166508 1.092399 47 H 6.772871 4.711506 3.507575 2.172276 1.092945 48 H 5.768976 4.233586 2.815853 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726415 6.610153 5.692775 0.000000 20 C 3.590448 2.535615 1.466760 4.226117 0.000000 21 C 4.716928 3.032162 2.500745 3.716797 1.403202 22 C 5.971899 4.410160 3.771767 2.451250 2.424116 23 C 6.314501 5.205639 4.263852 1.428933 2.797185 24 C 5.532191 4.942877 3.760028 2.451194 2.424733 25 C 4.148585 3.760435 2.481918 3.717147 1.402993 26 C 3.850545 6.217395 5.715597 10.202030 6.705087 27 C 4.868775 7.214292 6.515893 10.419005 7.308428 28 C 6.129093 8.515550 7.875195 11.751055 8.693011 29 C 6.577134 8.977060 8.523961 12.809239 9.494924 30 C 5.864792 8.201906 7.933823 12.641618 9.044844 31 C 4.514013 6.830176 6.574583 11.406406 7.713088 32 H 6.758731 7.926905 7.031338 8.801008 7.105761 33 H 5.676862 7.564038 7.156357 11.193165 8.008740 34 H 2.412583 4.131548 3.108343 7.020821 3.706415 35 H 2.121051 4.272452 4.332268 9.781109 5.694181 36 H 3.491443 1.081058 2.215521 6.611643 2.942263 37 H 4.824476 2.746886 2.727972 4.584403 2.163214 38 H 6.862375 5.077629 4.648240 2.673125 3.409001 39 H 6.175217 5.882381 4.631248 2.673439 3.409764 40 H 3.766964 4.026877 2.681386 4.593311 2.152999 41 H 4.889195 7.110243 6.236238 9.646781 6.839685 42 H 7.644926 10.048579 9.603925 13.824359 10.567538 43 H 6.510092 8.765730 8.639057 13.542076 9.826073 44 H 3.359270 5.080050 4.953177 9.799765 6.063411 45 H 2.559120 3.872549 3.486213 8.044693 4.415629 46 H 2.756283 4.797755 4.168790 8.517900 5.050189 47 H 2.702931 4.532669 4.420977 9.432966 5.596820 48 H 3.435155 5.726841 5.396879 10.189244 6.502772 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411227 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967969 8.999635 8.949172 7.849391 6.649535 27 C 8.626940 9.520538 9.268551 8.057357 6.989111 28 C 10.013238 10.904839 10.627423 9.395440 8.354291 29 C 10.780180 11.772918 11.622208 10.444005 9.319463 30 C 10.267455 11.363557 11.376840 10.291312 9.073645 31 C 8.911892 10.034645 10.110747 9.076583 7.823976 32 H 7.865422 8.297465 8.021033 7.270893 6.783141 33 H 9.012753 9.970617 10.030412 9.139888 8.091200 34 H 5.029798 5.920520 5.767946 4.661180 3.470794 35 H 6.797955 8.064100 8.383657 7.524503 6.151330 36 H 2.940046 4.261538 5.278859 5.290426 4.290534 37 H 1.085433 2.135516 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144950 1.084695 41 H 8.174245 8.951512 8.567813 7.305559 6.341037 42 H 11.858746 12.839023 12.658807 11.460793 10.359807 43 H 11.003311 12.152293 12.248382 11.207904 9.956667 44 H 7.008973 8.164312 8.484994 7.726785 6.498044 45 H 5.334371 6.431905 6.740066 6.042511 4.861868 46 H 6.414693 7.393625 7.255636 6.089187 4.861864 47 H 6.811107 7.960427 8.092333 7.110060 5.798240 48 H 7.818068 8.910432 8.888889 7.764417 6.488259 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789203 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507266 5.412177 6.187482 6.972784 7.047323 33 H 3.029418 3.508813 3.876259 3.858912 3.416967 34 H 3.192587 3.612349 4.998958 5.878807 5.632095 35 H 2.761868 4.048084 5.009127 5.062326 4.101984 36 H 7.271814 8.289961 9.586954 10.019029 9.199574 37 H 8.272352 9.073370 10.446755 11.099619 10.461935 38 H 9.975251 10.539578 11.924869 12.764228 12.310571 39 H 8.075260 8.096828 9.378981 10.520026 10.510162 40 H 5.840304 6.067390 7.410414 8.422137 8.265143 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383488 2.165421 1.084906 44 H 2.739430 3.977596 4.907964 4.960372 4.030946 45 H 3.453173 4.465094 5.683941 6.108617 5.413810 46 H 3.330034 3.685496 4.786084 5.491238 5.257726 47 H 4.009207 4.748960 5.679615 6.002468 5.433547 48 H 2.665092 3.207630 3.966947 4.283536 3.885936 31 32 33 34 35 31 C 0.000000 32 H 6.363698 0.000000 33 H 2.966031 4.162851 0.000000 34 H 4.428286 4.985637 4.936326 0.000000 35 H 2.822195 7.099959 4.713775 3.478328 0.000000 36 H 7.829354 8.732005 8.488215 5.171440 5.219358 37 H 9.082482 8.325779 9.186835 5.558675 6.815438 38 H 10.966869 9.046356 10.806814 6.942778 8.936763 39 H 9.374294 7.324024 9.421195 4.961541 8.060671 40 H 7.073782 6.435851 7.515860 2.703060 5.604246 41 H 3.371248 5.057570 4.094094 3.176229 4.531430 42 H 3.392062 7.729875 4.620961 6.934222 6.071511 43 H 2.137773 7.851766 3.940316 6.552803 4.572823 44 H 2.797359 5.163324 2.684241 3.641853 2.564908 45 H 4.096419 4.613601 3.793021 2.552825 3.055643 46 H 4.260105 7.310222 6.158675 2.615570 3.063796 47 H 4.433334 8.529888 6.745869 3.862378 2.517328 48 H 3.079620 7.764983 5.621539 3.717256 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324856 0.000000 38 H 4.726966 2.462525 0.000000 39 H 6.304203 4.963924 4.307898 0.000000 40 H 4.757353 4.302272 4.962781 2.477742 0.000000 41 H 8.185447 8.731983 9.991566 7.243215 5.377454 42 H 11.087162 12.184142 13.834815 11.494581 9.442855 43 H 9.714937 11.114590 13.068604 11.478527 9.188245 44 H 5.965958 7.011561 8.965268 8.253418 6.074702 45 H 4.771305 5.428302 7.243954 6.627399 4.575237 46 H 5.813993 6.860850 8.424721 6.308639 3.967729 47 H 5.432695 7.011849 8.900475 7.515343 5.116991 48 H 6.732080 8.111634 9.907423 8.018031 5.634595 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465625 5.956986 4.509843 0.000000 45 H 4.539653 7.164244 6.067674 1.773165 0.000000 46 H 3.523846 6.455152 6.092755 4.758789 4.400553 47 H 4.916984 6.925714 6.014405 4.911372 4.844930 48 H 3.563092 5.188420 4.586176 4.420195 4.745673 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327059 0.0737500 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8660473654 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8116408785 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= 0.000020 0.000003 -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 2557. Iteration 1 A*A^-1 deviation from orthogonality is 3.31D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2815. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2345 1314. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000213 -0.000002990 -0.000001906 2 9 -0.000000570 -0.000001575 -0.000000854 3 9 0.000002005 0.000002644 0.000001364 4 8 0.000000607 0.000000683 0.000000565 5 7 -0.000001970 0.000000422 0.000000908 6 7 -0.000002482 0.000001606 0.000001378 7 7 -0.000002762 0.000002247 0.000002095 8 7 0.000000571 -0.000000894 -0.000000650 9 7 0.000000174 0.000001963 0.000001281 10 6 -0.000002664 0.000002268 0.000001690 11 6 -0.000002270 0.000001162 0.000001036 12 6 -0.000001407 -0.000000229 0.000000084 13 6 0.000000068 -0.000000244 -0.000000071 14 6 0.000000769 -0.000001289 -0.000000992 15 6 0.000002303 -0.000001263 -0.000001246 16 6 0.000000378 -0.000001524 -0.000001052 17 6 -0.000000298 -0.000002589 -0.000001472 18 6 -0.000000055 -0.000001363 -0.000000972 19 6 0.000000041 0.000001400 0.000000829 20 6 0.000000025 -0.000000681 -0.000000490 21 6 -0.000000680 -0.000001102 -0.000000434 22 6 -0.000000845 -0.000000298 -0.000000083 23 6 0.000000212 0.000000658 0.000000382 24 6 0.000000840 0.000001088 0.000000534 25 6 0.000000784 0.000000439 0.000000116 26 6 0.000000504 0.000000173 -0.000000022 27 6 0.000001080 0.000001275 0.000000641 28 6 0.000001685 0.000001550 0.000000571 29 6 0.000001047 0.000000857 0.000000417 30 6 0.000000378 -0.000000196 -0.000000220 31 6 0.000000304 -0.000000581 -0.000000437 32 1 -0.000003046 0.000003034 0.000002492 33 1 -0.000002335 0.000000686 0.000000805 34 1 0.000000483 0.000000570 0.000000047 35 1 0.000000377 -0.000001986 -0.000001319 36 1 -0.000000748 -0.000003129 -0.000001906 37 1 -0.000001291 -0.000001905 -0.000000972 38 1 -0.000001238 -0.000000688 -0.000000208 39 1 0.000001382 0.000001942 0.000000970 40 1 0.000001340 0.000000699 0.000000229 41 1 0.000001465 0.000001844 0.000000905 42 1 0.000001379 0.000001144 0.000000456 43 1 0.000000178 -0.000000819 -0.000000552 44 1 -0.000001817 -0.000001023 -0.000000271 45 1 -0.000001710 -0.000000700 -0.000000139 46 1 0.000002698 -0.000000425 -0.000000757 47 1 0.000002735 -0.000001901 -0.000001702 48 1 0.000002590 -0.000000961 -0.000001066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003129 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 0.000000203 RMS 0.000000047 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= 1.23D-11 DEPred=-1.13D-11 R=-1.08D+00 Trust test=-1.08D+00 RLast= 7.96D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-3.01108636D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.39759560D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002137 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 -0.00000 0.00000 -0.00000 -0.00000 3.27922 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R4 2.54429 -0.00000 0.00000 -0.00000 -0.00000 2.54428 R5 2.65515 -0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.84976 -0.00000 0.00000 -0.00000 -0.00000 1.84976 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54119 0.00000 0.00000 0.00000 0.00000 2.54119 R9 2.72580 -0.00000 0.00000 -0.00000 -0.00000 2.72580 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49830 0.00000 0.00000 0.00000 0.00000 2.49830 R13 2.46475 0.00000 0.00000 0.00000 0.00000 2.46475 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 -0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70029 -0.00000 0.00000 -0.00000 -0.00000 2.70029 R33 2.65167 0.00000 0.00000 0.00000 0.00000 2.65167 R34 2.65127 0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65140 0.00000 0.00000 0.00000 0.00000 2.65140 R38 2.05055 0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64971 0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 -0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 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 1.56443 -0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85047 -0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 3.13999 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 -3.11527 -0.00000 0.00000 -0.00000 -0.00000 -3.11527 D88 0.01632 -0.00000 0.00000 -0.00000 -0.00000 0.01632 D89 3.13834 0.00000 0.00000 0.00000 0.00000 3.13834 D90 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D91 0.00670 -0.00000 0.00000 -0.00000 -0.00000 0.00670 D92 -3.13115 -0.00000 0.00000 -0.00000 -0.00000 -3.13115 D93 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D94 0.00378 -0.00000 0.00000 -0.00000 -0.00000 0.00377 D95 -0.00385 -0.00000 0.00000 0.00000 0.00000 -0.00385 D96 -3.14156 -0.00000 0.00000 0.00000 0.00000 -3.14156 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13275 0.00000 0.00000 0.00000 0.00000 -3.13275 D99 3.13760 0.00000 0.00000 0.00000 0.00000 3.13760 D100 0.00494 0.00000 0.00000 0.00000 0.00000 0.00494 D101 -3.10352 -0.00000 0.00000 -0.00000 -0.00000 -3.10352 D102 0.03242 -0.00000 0.00000 -0.00000 -0.00000 0.03241 D103 0.00100 -0.00000 0.00000 0.00000 0.00000 0.00100 D104 3.13693 0.00000 0.00000 0.00000 0.00000 3.13693 D105 -0.02773 0.00000 0.00000 0.00000 0.00000 -0.02773 D106 3.10240 0.00000 0.00000 0.00000 0.00000 3.10241 D107 -3.13141 0.00000 0.00000 -0.00000 -0.00000 -3.13141 D108 -0.00128 0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.13922 0.00000 0.00000 0.00000 0.00000 3.13922 D110 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D111 0.00334 0.00000 0.00000 0.00000 0.00000 0.00334 D112 -3.13584 -0.00000 0.00000 -0.00000 -0.00000 -3.13584 D113 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D114 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D115 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 D116 3.14016 0.00000 0.00000 -0.00000 -0.00000 3.14016 D117 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D120 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D121 3.13079 0.00000 0.00000 0.00000 0.00000 3.13079 D122 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D123 -0.00976 0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.075350D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995441 7.984300 6.706313 2 9 0 -2.014304 10.796742 2.824212 3 9 0 2.463722 9.476347 0.054265 4 8 0 1.049214 8.394199 4.507365 5 7 0 1.083040 11.160032 5.095515 6 7 0 2.108688 10.875574 5.924566 7 7 0 2.700879 12.490030 4.453939 8 7 0 -0.529430 7.361502 6.476603 9 7 0 3.814988 4.264236 11.912594 10 6 0 3.051104 11.699980 5.501685 11 6 0 1.454087 12.114983 4.224473 12 6 0 -0.144468 10.404112 5.144604 13 6 0 -0.084091 9.167664 4.204839 14 6 0 -1.387654 8.322022 4.372604 15 6 0 -1.376628 7.099757 3.447387 16 6 0 -1.519682 7.874241 5.800090 17 6 0 -2.201415 7.296720 8.061958 18 6 0 -0.888167 7.035723 7.764633 19 6 0 3.016089 4.736459 11.211060 20 6 0 0.111764 6.450627 8.664182 21 6 0 -0.089864 6.417289 10.052422 22 6 0 0.857262 5.852835 10.892009 23 6 0 2.034530 5.316024 10.349379 24 6 0 2.251862 5.351053 8.964600 25 6 0 1.295157 5.914815 8.134203 26 6 0 0.062854 9.644522 2.768856 27 6 0 1.203642 9.323506 2.033381 28 6 0 1.350560 9.800487 0.738761 29 6 0 0.394167 10.599680 0.128422 30 6 0 -0.749352 10.926287 0.851617 31 6 0 -0.894020 10.448223 2.145029 32 1 0 4.024360 11.736124 5.972289 33 1 0 0.792817 12.501726 3.462249 34 1 0 0.850014 7.941970 5.352324 35 1 0 -2.242499 8.956747 4.125403 36 1 0 -2.739548 7.104412 8.979627 37 1 0 -0.985692 6.851838 10.484653 38 1 0 0.697473 5.832386 11.965092 39 1 0 3.163835 4.934676 8.549076 40 1 0 1.454576 5.937078 7.061519 41 1 0 1.972600 8.706125 2.481033 42 1 0 0.543374 10.955651 -0.885235 43 1 0 -1.529829 11.547840 0.425533 44 1 0 -0.974923 11.057097 4.874117 45 1 0 -0.276431 10.078955 6.177750 46 1 0 -0.498372 6.482906 3.651088 47 1 0 -2.273730 6.494761 3.601390 48 1 0 -1.346476 7.412751 2.400484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893176 0.000000 3 F 8.733751 5.428514 0.000000 4 O 4.621972 4.241504 4.796037 0.000000 5 N 5.414237 3.858022 5.491382 2.827878 0.000000 6 N 5.918000 5.159212 6.045189 3.047649 1.349147 7 N 7.604135 5.268414 5.338133 4.416637 2.190415 8 N 2.553793 5.229310 7.394454 2.726991 4.351585 9 N 9.344848 12.619547 13.023516 8.918717 10.074131 10 C 7.198480 5.800263 5.913032 3.990542 2.080815 11 C 6.558993 3.965883 5.037102 3.753423 1.344738 12 C 4.052465 3.005771 5.794390 2.422953 1.442429 13 C 4.016676 2.878497 4.879949 1.405044 2.474879 14 C 2.853986 2.985707 5.900306 2.441658 3.831610 15 C 3.744806 3.802982 5.648871 2.946837 5.025150 16 C 1.735287 4.200179 7.172778 2.922451 4.250531 17 C 1.714940 6.302313 9.520369 4.940261 5.874744 18 C 2.541740 6.310404 8.754517 4.026003 5.293371 19 C 8.184114 11.505264 12.134485 7.885886 9.077383 20 C 3.979965 7.583807 9.424296 4.683526 5.988094 21 C 4.700463 8.667762 10.762982 5.996110 6.959903 22 C 6.075073 9.888248 11.539811 6.874523 7.862358 23 C 6.759603 10.151820 11.112239 6.676461 7.915861 24 C 6.290313 9.249868 9.821252 5.529380 7.076737 25 C 4.973014 7.936104 8.907045 4.400203 6.065553 26 C 5.254814 2.375976 3.627872 2.357673 2.958190 27 C 6.423556 3.626432 2.351183 2.647273 3.572679 28 C 7.602495 4.082149 1.346378 4.033712 4.571787 29 C 7.848460 3.620339 2.355936 4.946552 5.045845 30 C 6.926592 2.346917 3.614131 4.796957 4.628495 31 C 5.593944 1.355652 4.073115 3.684536 3.622265 32 H 7.993284 6.874467 6.524201 4.708074 3.122816 33 H 6.729190 3.345742 4.853782 4.246150 2.133525 34 H 4.077083 4.769213 5.746981 0.978850 3.236693 35 H 2.858963 2.265116 6.244411 3.361210 4.105459 36 H 2.451049 7.214458 10.600103 6.001616 6.793126 37 H 4.426897 8.677711 11.295109 6.499823 7.202986 38 H 6.776659 10.749616 12.580377 7.893308 8.701930 39 H 7.115663 9.692832 9.658091 5.724976 7.416998 40 H 4.911206 7.321491 7.914948 3.567277 5.593073 41 H 6.561666 4.514848 2.592999 2.248547 3.694386 42 H 8.887280 4.508544 2.599758 5.991414 6.008525 43 H 7.368516 2.559790 4.514131 5.766998 5.365278 44 H 4.108713 2.313051 6.128133 3.364916 2.072396 45 H 3.472748 3.844690 6.735625 2.717705 2.046491 46 H 4.221841 4.646607 5.538215 2.604088 5.144196 47 H 3.518542 4.379309 6.626870 3.933270 5.938440 48 H 4.646065 3.475189 4.927553 3.337892 5.216115 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428669 6.389669 0.000000 9 N 9.081725 11.159591 7.616891 0.000000 10 C 1.321598 1.358164 5.709034 9.847515 0.000000 11 C 2.203397 1.322046 5.621567 11.239008 2.086615 12 C 2.430500 3.595007 3.343634 9.958969 3.466765 13 C 3.268439 4.342375 2.936232 9.932568 4.233660 14 C 4.599306 5.839093 2.466974 10.019210 5.691045 15 C 5.704440 6.833320 3.156328 10.327284 6.707235 16 C 4.710473 6.397716 1.304290 8.879952 5.968032 17 C 5.996134 8.001298 2.305012 7.760184 7.316601 18 C 5.206865 7.320616 1.376171 6.856121 6.511074 19 C 8.152247 10.289602 6.471216 1.163350 9.004933 20 C 5.574348 7.804105 2.454857 5.389468 6.796824 21 C 6.461356 8.718340 3.724411 4.831537 7.647333 22 C 7.174222 9.428682 4.867731 3.509043 8.249705 23 C 7.105847 9.309490 5.075063 2.592283 8.080127 24 C 6.307347 8.456517 4.238822 3.509303 7.275949 25 C 5.491216 7.665106 2.858261 4.832204 6.594060 26 C 3.957200 4.230319 4.394356 11.253174 4.541244 27 C 4.285947 4.257663 5.157055 11.402377 4.592372 28 C 5.350060 4.781167 6.511977 12.711335 5.402349 29 C 6.050702 5.253993 7.185975 13.809656 6.094418 30 C 5.822866 5.227438 6.663072 13.695303 6.055179 31 C 4.846007 4.735329 5.331352 12.482860 5.328981 32 H 2.100625 2.150666 6.334718 9.547783 1.081667 33 H 3.230928 2.150416 6.103816 12.181876 3.146738 34 H 3.243108 4.991758 1.871847 8.084178 4.357722 35 H 5.084458 6.085147 3.317763 10.924887 6.118963 36 H 6.860062 8.892974 3.349007 7.722101 8.169882 37 H 6.823491 9.041545 4.066005 5.637484 8.039289 38 H 7.994575 10.235003 5.828122 3.490093 9.041232 39 H 6.579943 8.606268 4.881068 3.490952 7.420825 40 H 5.109723 7.161978 2.511452 5.648263 6.180051 41 H 4.072216 4.329051 4.902320 10.586743 4.387559 42 H 6.987847 5.959524 8.262292 14.807529 6.901847 43 H 6.627980 5.917320 7.425744 14.614052 6.839256 44 H 3.262675 3.967539 4.052635 10.891573 4.125049 45 H 2.527349 4.201093 2.745518 9.134500 3.762615 46 H 5.591153 6.853125 2.959127 9.580191 6.575816 47 H 6.617723 7.836889 3.472848 10.541530 7.685004 48 H 6.028968 6.810032 4.157516 11.270941 6.880152 11 12 13 14 15 11 C 0.000000 12 C 2.515771 0.000000 13 C 3.324615 1.554222 0.000000 14 C 4.741729 2.544915 1.562860 0.000000 15 C 5.811136 3.913761 2.553552 1.532997 0.000000 16 C 5.413849 2.953154 2.505731 1.501884 2.481028 17 C 7.162727 4.732639 4.781303 3.914689 4.691837 18 C 6.619500 4.331707 4.226564 3.661955 4.345263 19 C 10.280802 8.883316 8.850640 8.888965 9.227989 20 C 7.321051 5.299352 5.225551 4.916097 5.463665 21 C 8.295330 6.323323 6.462107 6.129650 6.763728 22 C 9.166611 7.399341 7.522798 7.323878 7.871943 23 C 9.169364 7.597786 7.555068 7.514600 7.902861 24 C 8.297952 6.772604 6.532880 6.569563 6.831072 25 C 7.331667 5.582474 5.284246 5.209774 5.523475 26 C 3.187088 2.502826 1.520208 2.534755 3.001390 27 C 3.557520 3.558767 2.529382 3.631769 3.688125 28 C 4.185427 4.691580 3.804259 4.784191 4.697675 29 C 4.494130 5.048808 4.347020 5.135727 5.138162 30 C 4.200511 4.366725 3.844402 4.425717 4.666243 31 C 3.551870 3.092123 2.557076 3.118733 3.625089 32 H 3.131246 4.454038 5.157542 6.595831 7.552596 33 H 1.080664 2.847597 3.526525 4.801367 5.821339 34 H 4.364745 2.663510 1.921354 2.472135 3.048942 35 H 4.863026 2.745063 2.170143 1.093044 2.158205 36 H 8.081083 5.685935 5.840125 4.953267 5.697653 37 H 8.534816 6.468573 6.753666 6.299219 7.052476 38 H 9.998034 8.254005 8.482715 8.257840 8.857733 39 H 8.554662 7.242239 6.880378 7.045075 7.164538 40 H 6.798187 5.117216 4.578734 4.582193 4.735978 41 H 3.863774 3.802598 2.722959 3.875162 3.838175 42 H 5.318135 6.093955 5.431341 6.189486 6.109496 43 H 4.863882 5.049452 4.694523 5.099557 5.379638 44 H 2.727865 1.090508 2.193506 2.811138 4.225810 45 H 3.309894 1.091115 2.181702 2.753213 4.188190 46 H 5.988419 4.210902 2.772400 2.166508 1.092399 47 H 6.772869 4.711506 3.507575 2.172276 1.092945 48 H 5.768976 4.233587 2.815854 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726416 6.610153 5.692775 0.000000 20 C 3.590448 2.535615 1.466761 4.226117 0.000000 21 C 4.716929 3.032160 2.500745 3.716796 1.403202 22 C 5.971900 4.410158 3.771767 2.451250 2.424116 23 C 6.314502 5.205639 4.263852 1.428932 2.797185 24 C 5.532192 4.942879 3.760028 2.451194 2.424734 25 C 4.148585 3.760438 2.481919 3.717147 1.402993 26 C 3.850544 6.217396 5.715598 10.202033 6.705089 27 C 4.868773 7.214292 6.515893 10.419010 7.308430 28 C 6.129091 8.515550 7.875195 11.751060 8.693013 29 C 6.577131 8.977059 8.523960 12.809244 9.494925 30 C 5.864791 8.201906 7.933823 12.641621 9.044845 31 C 4.514012 6.830177 6.574584 11.406408 7.713089 32 H 6.758712 7.926872 7.031301 8.800946 7.105715 33 H 5.676862 7.564049 7.156355 11.193141 8.008729 34 H 2.412580 4.131547 3.108343 7.020824 3.706416 35 H 2.121051 4.272452 4.332268 9.781110 5.694181 36 H 3.491442 1.081058 2.215522 6.611645 2.942264 37 H 4.824478 2.746881 2.727973 4.584403 2.163215 38 H 6.862376 5.077626 4.648240 2.673125 3.409001 39 H 6.175216 5.882383 4.631249 2.673440 3.409764 40 H 3.766964 4.026881 2.681387 4.593311 2.152999 41 H 4.889192 7.110243 6.236238 9.646787 6.839687 42 H 7.644923 10.048577 9.603924 13.824364 10.567539 43 H 6.510091 8.765731 8.639058 13.542078 9.826074 44 H 3.359280 5.080064 4.953187 9.799770 6.063419 45 H 2.559114 3.872549 3.486213 8.044698 4.415632 46 H 2.756284 4.797752 4.168789 8.517905 5.050190 47 H 2.702931 4.532663 4.420975 9.432969 5.596819 48 H 3.435156 5.726838 5.396878 10.189248 6.502773 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967979 8.999644 8.949174 7.849386 6.649528 27 C 8.626950 9.520548 9.268555 8.057353 6.989104 28 C 10.013248 10.904850 10.627427 9.395437 8.354285 29 C 10.780189 11.772927 11.622211 10.444001 9.319457 30 C 10.267463 11.363565 11.376842 10.291307 9.073639 31 C 8.911901 10.034653 10.110749 9.076578 7.823970 32 H 7.865388 8.297424 8.020974 7.270819 6.783072 33 H 9.012763 9.970620 10.030391 9.139847 8.091162 34 H 5.029806 5.920528 5.767948 4.661176 3.470787 35 H 6.797959 8.064102 8.383658 7.524502 6.151328 36 H 2.940043 4.261536 5.278861 5.290431 4.290539 37 H 1.085433 2.135515 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144949 1.084694 41 H 8.174256 8.951523 8.567817 7.305555 6.341031 42 H 11.858755 12.839032 12.658811 11.460789 10.359801 43 H 11.003320 12.152300 12.248384 11.207899 9.956661 44 H 7.008994 8.164329 8.485000 7.726780 6.498037 45 H 5.334387 6.431919 6.740070 6.042503 4.861857 46 H 6.414692 7.393624 7.255640 6.089194 4.861872 47 H 6.811100 7.960422 8.092335 7.110068 5.798249 48 H 7.818067 8.910432 8.888892 7.764422 6.488264 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507297 5.412225 6.187546 6.972847 7.047372 33 H 3.029399 3.508778 3.876230 3.858899 3.416971 34 H 3.192587 3.612351 4.998959 5.878808 5.632094 35 H 2.761867 4.048081 5.009123 5.062322 4.101981 36 H 7.271815 8.289961 9.586953 10.019027 9.199574 37 H 8.272367 9.073386 10.446771 11.099634 10.461949 38 H 9.975263 10.539593 11.924884 12.764242 12.310583 39 H 8.075250 8.096818 9.378971 10.520016 10.510152 40 H 5.840289 6.067375 7.410399 8.422124 8.265131 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383489 2.165420 1.084906 44 H 2.739429 3.977595 4.907964 4.960369 4.030943 45 H 3.453173 4.465100 5.683946 6.108620 5.413808 46 H 3.330033 3.685490 4.786078 5.491233 5.257724 47 H 4.009206 4.748954 5.679608 6.002462 5.433544 48 H 2.665091 3.207624 3.966939 4.283530 3.885934 31 32 33 34 35 31 C 0.000000 32 H 6.363731 0.000000 33 H 2.966034 4.162851 0.000000 34 H 4.428285 4.985623 4.936298 0.000000 35 H 2.822194 7.099962 4.713788 3.478325 0.000000 36 H 7.829354 8.731969 8.488231 5.171440 5.219358 37 H 9.082496 8.325761 9.186866 5.558688 6.815443 38 H 10.966880 9.046325 10.806829 6.942789 8.936767 39 H 9.374284 7.323935 9.421135 4.961532 8.060669 40 H 7.073769 6.435771 7.515802 2.703042 5.604243 41 H 3.371248 5.057617 4.094052 3.176231 4.531426 42 H 3.392061 7.729945 4.620951 6.934223 6.071507 43 H 2.137773 7.851814 3.940333 6.552803 4.572821 44 H 2.797355 5.163322 2.684255 3.641853 2.564916 45 H 4.096416 4.613592 3.793028 2.552824 3.055635 46 H 4.260105 7.310225 6.158655 2.615572 3.063796 47 H 4.433334 8.529888 6.745865 3.862378 2.517328 48 H 3.079621 7.765001 5.621529 3.717257 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324846 0.000000 38 H 4.726962 2.462525 0.000000 39 H 6.304209 4.963924 4.307899 0.000000 40 H 4.757360 4.302272 4.962781 2.477741 0.000000 41 H 8.185447 8.731999 9.991582 7.243205 5.377437 42 H 11.087160 12.184157 13.834829 11.494571 9.442842 43 H 9.714936 11.114604 13.068616 11.478517 9.188233 44 H 5.965973 7.011593 8.965291 8.253404 6.074684 45 H 4.771306 5.428328 7.243974 6.627384 4.575213 46 H 5.813989 6.860846 8.424719 6.308649 3.967741 47 H 5.432687 7.011837 8.900467 7.515356 5.117008 48 H 6.732076 8.111633 9.907422 8.018038 5.634603 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465625 5.956983 4.509839 0.000000 45 H 4.539661 7.164247 6.067671 1.773165 0.000000 46 H 3.523838 6.455146 6.092755 4.758795 4.400551 47 H 4.916976 6.925707 6.014404 4.911379 4.844923 48 H 3.563084 5.188412 4.586176 4.420201 4.745670 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327057 0.0737501 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8659476970 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8115412517 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= -0.000020 -0.000003 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2738. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2792 386. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2738. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2769 367. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000221 -0.000003038 -0.000001852 2 9 -0.000000450 -0.000001604 -0.000001000 3 9 0.000002220 0.000002613 0.000001230 4 8 0.000000648 0.000000826 0.000000174 5 7 -0.000002120 0.000000972 0.000000706 6 7 -0.000002009 0.000001257 0.000001273 7 7 -0.000002896 0.000002085 0.000001682 8 7 0.000000309 -0.000000883 -0.000000649 9 7 0.000000087 0.000001981 0.000001192 10 6 -0.000002772 0.000002327 0.000002193 11 6 -0.000002474 0.000001101 0.000001245 12 6 -0.000001440 -0.000000482 -0.000000027 13 6 0.000000172 -0.000000089 -0.000000181 14 6 0.000000756 -0.000001296 -0.000000935 15 6 0.000002284 -0.000001038 -0.000001042 16 6 0.000000357 -0.000001729 -0.000001150 17 6 -0.000000423 -0.000002510 -0.000001644 18 6 0.000000081 -0.000001413 -0.000000785 19 6 0.000000160 0.000001407 0.000000909 20 6 0.000000029 -0.000000666 -0.000000395 21 6 -0.000000706 -0.000001020 -0.000000655 22 6 -0.000000504 -0.000000459 -0.000000162 23 6 -0.000000038 0.000000735 0.000000482 24 6 0.000000758 0.000001099 0.000000578 25 6 0.000000753 0.000000383 0.000000129 26 6 0.000000519 0.000000173 0.000000069 27 6 0.000001261 0.000001239 0.000000549 28 6 0.000001250 0.000001616 0.000000905 29 6 0.000001196 0.000000859 0.000000283 30 6 0.000000520 -0.000000243 -0.000000217 31 6 0.000000019 -0.000000492 -0.000000322 32 1 -0.000002962 0.000003071 0.000002475 33 1 -0.000002257 0.000000701 0.000000903 34 1 0.000000616 0.000000344 0.000000321 35 1 0.000000334 -0.000001986 -0.000001332 36 1 -0.000000653 -0.000003155 -0.000001852 37 1 -0.000001300 -0.000001865 -0.000000963 38 1 -0.000001225 -0.000000672 -0.000000218 39 1 0.000001370 0.000001921 0.000000996 40 1 0.000001321 0.000000713 0.000000197 41 1 0.000001447 0.000001840 0.000000923 42 1 0.000001352 0.000001139 0.000000509 43 1 0.000000132 -0.000000816 -0.000000544 44 1 -0.000001847 -0.000001025 -0.000000362 45 1 -0.000001702 -0.000000561 -0.000000051 46 1 0.000002724 -0.000000439 -0.000000763 47 1 0.000002720 -0.000001959 -0.000001733 48 1 0.000002603 -0.000000963 -0.000001088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003155 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000202 RMS 0.000000047 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= -1.82D-12 DEPred=-1.08D-11 R= 1.69D-01 Trust test= 1.69D-01 RLast= 7.79D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-3.00586926D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.39759524D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002132 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 0.00000 0.00000 0.00000 0.00000 3.27922 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R4 2.54428 0.00000 0.00000 0.00000 0.00000 2.54429 R5 2.65515 0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.84976 0.00000 0.00000 0.00000 0.00000 1.84976 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54119 -0.00000 0.00000 -0.00000 -0.00000 2.54119 R9 2.72580 0.00000 0.00000 0.00000 0.00000 2.72580 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49830 -0.00000 0.00000 -0.00000 -0.00000 2.49830 R13 2.46475 -0.00000 0.00000 -0.00000 -0.00000 2.46475 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06555 0.00000 0.00000 -0.00000 -0.00000 2.06555 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70029 -0.00000 0.00000 0.00000 0.00000 2.70029 R33 2.65167 -0.00000 0.00000 -0.00000 -0.00000 2.65167 R34 2.65127 -0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65140 -0.00000 0.00000 -0.00000 -0.00000 2.65140 R38 2.05055 -0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64971 -0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 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 1.56443 0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85047 0.00000 0.00000 0.00000 0.00000 1.85047 A3 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11243 0.00000 0.00000 0.00000 0.00000 2.11244 A5 2.25108 -0.00000 0.00000 -0.00000 -0.00000 2.25108 A6 1.78642 -0.00000 0.00000 -0.00000 -0.00000 1.78642 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96125 0.00000 0.00000 0.00000 0.00000 1.96125 A9 2.01067 -0.00000 0.00000 0.00000 0.00000 2.01067 A10 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15103 -0.00000 0.00000 -0.00000 -0.00000 2.15103 A12 1.92756 0.00000 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 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90267 -0.00000 0.00000 -0.00000 -0.00000 1.90267 A17 1.86640 -0.00000 0.00000 0.00000 0.00000 1.86640 A18 1.93475 0.00000 0.00000 -0.00000 -0.00000 1.93474 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89779 -0.00000 0.00000 -0.00000 -0.00000 1.89779 A21 1.91674 0.00000 0.00000 0.00000 0.00000 1.91674 A22 1.93029 0.00000 0.00000 -0.00000 -0.00000 1.93029 A23 1.87349 -0.00000 0.00000 -0.00000 -0.00000 1.87349 A24 1.91044 -0.00000 0.00000 -0.00000 -0.00000 1.91044 A25 1.90219 0.00000 0.00000 -0.00000 -0.00000 1.90219 A26 1.93023 0.00000 0.00000 0.00000 0.00000 1.93024 A27 1.93973 -0.00000 0.00000 -0.00000 -0.00000 1.93973 A28 1.91418 0.00000 0.00000 0.00000 0.00000 1.91418 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91405 -0.00000 0.00000 0.00000 0.00000 1.91405 A31 1.90935 0.00000 0.00000 -0.00000 -0.00000 1.90935 A32 1.89582 -0.00000 0.00000 0.00000 0.00000 1.89582 A33 1.92139 -0.00000 0.00000 0.00000 0.00000 1.92139 A34 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A35 1.92829 -0.00000 0.00000 0.00000 0.00000 1.92829 A36 1.89764 -0.00000 0.00000 -0.00000 -0.00000 1.89764 A37 1.89452 -0.00000 0.00000 -0.00000 -0.00000 1.89452 A38 1.89240 -0.00000 0.00000 -0.00000 -0.00000 1.89240 A39 1.98203 -0.00000 0.00000 -0.00000 -0.00000 1.98203 A40 2.15581 0.00000 0.00000 0.00000 0.00000 2.15582 A41 2.14534 0.00000 0.00000 -0.00000 -0.00000 2.14534 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10815 0.00000 0.00000 0.00000 0.00000 2.10815 A44 2.24822 -0.00000 0.00000 -0.00000 -0.00000 2.24822 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08372 0.00000 0.00000 -0.00000 -0.00000 2.08372 A47 2.20894 0.00000 0.00000 0.00000 0.00000 2.20894 A48 2.11562 0.00000 0.00000 0.00000 0.00000 2.11562 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07813 -0.00000 0.00000 0.00000 0.00000 2.07813 A51 2.10696 -0.00000 0.00000 -0.00000 -0.00000 2.10696 A52 2.09791 -0.00000 0.00000 -0.00000 -0.00000 2.09791 A53 2.07814 0.00000 0.00000 0.00000 0.00000 2.07814 A54 2.08860 0.00000 0.00000 0.00000 0.00000 2.08860 A55 2.10152 -0.00000 0.00000 -0.00000 -0.00000 2.10152 A56 2.09302 -0.00000 0.00000 0.00000 0.00000 2.09302 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09348 -0.00000 0.00000 -0.00000 -0.00000 2.09348 A59 2.09722 -0.00000 0.00000 0.00000 0.00000 2.09722 A60 2.08824 0.00000 0.00000 0.00000 0.00000 2.08824 A61 2.09302 -0.00000 0.00000 -0.00000 -0.00000 2.09302 A62 2.10192 0.00000 0.00000 0.00000 0.00000 2.10192 A63 2.10717 -0.00000 0.00000 -0.00000 -0.00000 2.10717 A64 2.08254 -0.00000 0.00000 -0.00000 -0.00000 2.08254 A65 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A66 2.10013 -0.00000 0.00000 -0.00000 -0.00000 2.10013 A67 2.13671 0.00000 0.00000 0.00000 0.00000 2.13671 A68 2.04572 0.00000 0.00000 0.00000 0.00000 2.04572 A69 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A70 2.08747 -0.00000 0.00000 -0.00000 -0.00000 2.08747 A71 2.10189 0.00000 0.00000 0.00000 0.00000 2.10189 A72 2.07048 -0.00000 0.00000 -0.00000 -0.00000 2.07048 A73 2.07697 -0.00000 0.00000 -0.00000 -0.00000 2.07697 A74 2.13573 0.00000 0.00000 0.00000 0.00000 2.13573 A75 2.06327 -0.00000 0.00000 -0.00000 -0.00000 2.06327 A76 2.10042 0.00000 0.00000 0.00000 0.00000 2.10042 A77 2.11950 0.00000 0.00000 0.00000 0.00000 2.11950 A78 2.08233 0.00000 0.00000 0.00000 0.00000 2.08233 A79 2.11929 -0.00000 0.00000 0.00000 0.00000 2.11930 A80 2.08156 -0.00000 0.00000 -0.00000 -0.00000 2.08156 A81 2.08326 0.00000 0.00000 0.00000 0.00000 2.08326 A82 2.05437 -0.00000 0.00000 -0.00000 -0.00000 2.05437 A83 2.14550 -0.00000 0.00000 -0.00000 -0.00000 2.14550 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14206 0.00000 0.00000 0.00000 0.00000 3.14206 D1 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D2 3.14059 0.00000 0.00000 0.00000 0.00000 3.14060 D3 0.00746 -0.00000 0.00000 -0.00000 -0.00000 0.00746 D4 -3.10984 -0.00000 0.00000 0.00000 0.00000 -3.10984 D5 1.28385 -0.00000 0.00000 0.00000 0.00000 1.28385 D6 -0.82652 0.00000 0.00000 -0.00000 -0.00000 -0.82652 D7 -2.93370 -0.00000 0.00000 -0.00000 -0.00000 -2.93370 D8 0.00848 0.00000 0.00000 0.00000 0.00000 0.00848 D9 3.06138 0.00000 0.00000 -0.00000 -0.00000 3.06138 D10 -0.01004 0.00000 0.00000 -0.00000 -0.00000 -0.01004 D11 3.13976 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.057110D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995441 7.984301 6.706316 2 9 0 -2.014302 10.796734 2.824210 3 9 0 2.463743 9.476362 0.054283 4 8 0 1.049216 8.394194 4.507369 5 7 0 1.083033 11.160040 5.095508 6 7 0 2.108701 10.875576 5.924532 7 7 0 2.700848 12.490059 4.453916 8 7 0 -0.529432 7.361495 6.476604 9 7 0 3.814983 4.264222 11.912592 10 6 0 3.051101 11.699997 5.501644 11 6 0 1.454053 12.115006 4.224472 12 6 0 -0.144468 10.404107 5.144608 13 6 0 -0.084089 9.167660 4.204843 14 6 0 -1.387652 8.322018 4.372606 15 6 0 -1.376625 7.099754 3.447388 16 6 0 -1.519683 7.874236 5.800091 17 6 0 -2.201415 7.296722 8.061961 18 6 0 -0.888169 7.035720 7.764636 19 6 0 3.016084 4.736447 11.211060 20 6 0 0.111761 6.450622 8.664184 21 6 0 -0.089855 6.417307 10.052426 22 6 0 0.857270 5.852850 10.892013 23 6 0 2.034525 5.316014 10.349380 24 6 0 2.251845 5.351021 8.964598 25 6 0 1.295142 5.914786 8.134202 26 6 0 0.062860 9.644520 2.768862 27 6 0 1.203652 9.323510 2.033391 28 6 0 1.350575 9.800495 0.738774 29 6 0 0.394183 10.599687 0.128431 30 6 0 -0.749341 10.926287 0.851622 31 6 0 -0.894014 10.448220 2.145031 32 1 0 4.024368 11.736142 5.972227 33 1 0 0.792763 12.501756 3.462268 34 1 0 0.850017 7.941963 5.352327 35 1 0 -2.242497 8.956743 4.125404 36 1 0 -2.739546 7.104416 8.979632 37 1 0 -0.985673 6.851876 10.484659 38 1 0 0.697491 5.832419 11.965097 39 1 0 3.163808 4.934625 8.549072 40 1 0 1.454551 5.937032 7.061516 41 1 0 1.972611 8.706131 2.481046 42 1 0 0.543394 10.955661 -0.885224 43 1 0 -1.529819 11.547838 0.425536 44 1 0 -0.974929 11.057085 4.874125 45 1 0 -0.276421 10.078951 6.177756 46 1 0 -0.498368 6.482902 3.651090 47 1 0 -2.273727 6.494757 3.601388 48 1 0 -1.346470 7.412748 2.400485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893175 0.000000 3 F 8.733755 5.428514 0.000000 4 O 4.621972 4.241505 4.796034 0.000000 5 N 5.414237 3.858014 5.491364 2.827888 0.000000 6 N 5.918017 5.159203 6.045137 3.047641 1.349147 7 N 7.604135 5.268390 5.338104 4.416657 2.190415 8 N 2.553793 5.229311 7.394455 2.726992 4.351599 9 N 9.344848 12.619547 13.023507 8.918715 10.074150 10 C 7.198493 5.800246 5.912976 3.990547 2.080816 11 C 6.558984 3.965863 5.037101 3.753447 1.344738 12 C 4.052461 3.005775 5.794384 2.422954 1.442429 13 C 4.016675 2.878499 4.879948 1.405044 2.474880 14 C 2.853987 2.985706 5.900311 2.441659 3.831611 15 C 3.744810 3.802978 5.648880 2.946835 5.025150 16 C 1.735287 4.200180 7.172781 2.922452 4.250538 17 C 1.714940 6.302312 9.520370 4.940261 5.874749 18 C 2.541740 6.310405 8.754518 4.026003 5.293382 19 C 8.184113 11.505265 12.134477 7.885884 9.077401 20 C 3.979965 7.583807 9.424293 4.683525 5.988108 21 C 4.700463 8.667756 10.762971 5.996101 6.959901 22 C 6.075074 9.888243 11.539800 6.874515 7.862360 23 C 6.759603 10.151821 11.112233 6.676460 7.915879 24 C 6.290311 9.249874 9.821255 5.529386 7.076770 25 C 4.973013 7.936111 8.907050 4.400212 6.065587 26 C 5.254814 2.375976 3.627872 2.357672 2.958181 27 C 6.423557 3.626433 2.351183 2.647271 3.572666 28 C 7.602498 4.082148 1.346378 4.033709 4.571769 29 C 7.848463 3.620339 2.355936 4.946550 5.045826 30 C 6.926593 2.346916 3.614131 4.796956 4.628477 31 C 5.593944 1.355652 4.073115 3.684536 3.622252 32 H 7.993304 6.874448 6.524126 4.708074 3.122816 33 H 6.729170 3.345719 4.853817 4.246182 2.133525 34 H 4.077085 4.769216 5.746979 0.978850 3.236707 35 H 2.858964 2.265115 6.244416 3.361210 4.105456 36 H 2.451050 7.214458 10.600104 6.001615 6.793130 37 H 4.426899 8.677699 11.295093 6.499809 7.202969 38 H 6.776661 10.749608 12.580360 7.893296 8.701922 39 H 7.115661 9.692843 9.658100 5.724988 7.417043 40 H 4.911202 7.321503 7.914962 3.567297 5.593123 41 H 6.561668 4.514848 2.592999 2.248544 3.694378 42 H 8.887283 4.508544 2.599758 5.991412 6.008505 43 H 7.368517 2.559789 4.514131 5.766997 5.365260 44 H 4.108697 2.313057 6.128135 3.364916 2.072394 45 H 3.472751 3.844700 6.735617 2.717704 2.046492 46 H 4.221845 4.646604 5.538224 2.604086 5.144199 47 H 3.518549 4.379305 6.626880 3.933269 5.938442 48 H 4.646069 3.475184 4.927564 3.337889 5.216112 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428690 6.389691 0.000000 9 N 9.081754 11.159639 7.616889 0.000000 10 C 1.321598 1.358164 5.709060 9.847564 0.000000 11 C 2.203397 1.322046 5.621582 11.239039 2.086615 12 C 2.430501 3.595007 3.343636 9.958968 3.466766 13 C 3.268430 4.342378 2.936233 9.932566 4.233655 14 C 4.599307 5.839094 2.466973 10.019208 5.691046 15 C 5.704435 6.833321 3.156326 10.327280 6.707232 16 C 4.710488 6.397725 1.304289 8.879951 5.968046 17 C 5.996158 8.001308 2.305012 7.760184 7.316624 18 C 5.206890 7.320637 1.376171 6.856120 6.511103 19 C 8.152277 10.289649 6.471215 1.163350 9.004981 20 C 5.574377 7.804135 2.454857 5.389467 6.796861 21 C 6.461371 8.718352 3.724409 4.831537 7.647355 22 C 7.174240 9.428701 4.867729 3.509044 8.249733 23 C 7.105878 9.309532 5.075062 2.592283 8.080173 24 C 6.307392 8.456578 4.238823 3.509302 7.276012 25 C 5.491262 7.665163 2.858263 4.832204 6.594120 26 C 3.957174 4.230305 4.394356 11.253170 4.541219 27 C 4.285907 4.257648 5.157056 11.402371 4.592334 28 C 5.350014 4.781137 6.511977 12.711328 5.402299 29 C 6.050659 5.253953 7.185976 13.809650 6.094367 30 C 5.822834 5.227400 6.663073 13.695300 6.055138 31 C 4.845984 4.735302 5.331352 12.482858 5.328952 32 H 2.100625 2.150666 6.334747 9.547846 1.081667 33 H 3.230929 2.150416 6.103827 12.181902 3.146738 34 H 3.243115 4.991783 1.871850 8.084175 4.357739 35 H 5.084458 6.085138 3.317763 10.924886 6.118960 36 H 6.860086 8.892983 3.349006 7.722099 8.169906 37 H 6.823494 9.041538 4.066001 5.637485 8.039294 38 H 7.994584 10.235012 5.828119 3.490094 9.041249 39 H 6.579997 8.606348 4.881070 3.490951 7.420902 40 H 5.109780 7.162052 2.511455 5.648263 6.180124 41 H 4.072175 4.329048 4.902321 10.586735 4.387526 42 H 6.987802 5.959479 8.262294 14.807523 6.901790 43 H 6.627951 5.917277 7.425744 14.614049 6.839214 44 H 3.262680 3.967534 4.052628 10.891569 4.125050 45 H 2.527359 4.201095 2.745522 9.134495 3.762622 46 H 5.591148 6.853134 2.959125 9.580186 6.575816 47 H 6.617722 7.836890 3.472847 10.541527 7.685004 48 H 6.028954 6.810025 4.157514 11.270936 6.880139 11 12 13 14 15 11 C 0.000000 12 C 2.515770 0.000000 13 C 3.324623 1.554222 0.000000 14 C 4.741729 2.544915 1.562861 0.000000 15 C 5.811140 3.913760 2.553551 1.532996 0.000000 16 C 5.413854 2.953154 2.505731 1.501884 2.481028 17 C 7.162726 4.732634 4.781301 3.914689 4.691840 18 C 6.619510 4.331705 4.226563 3.661955 4.345264 19 C 10.280831 8.883315 8.850638 8.888963 9.227985 20 C 7.321068 5.299350 5.225550 4.916097 5.463664 21 C 8.295329 6.323309 6.462097 6.129646 6.763730 22 C 9.166616 7.399330 7.522789 7.323875 7.871944 23 C 9.169391 7.597785 7.555066 7.514598 7.902858 24 C 8.297997 6.772615 6.532885 6.569563 6.831066 25 C 7.331710 5.582486 5.284253 5.209775 5.523469 26 C 3.187087 2.502824 1.520208 2.534757 3.001391 27 C 3.557525 3.558762 2.529381 3.631772 3.688131 28 C 4.185422 4.691575 3.804258 4.784195 4.697682 29 C 4.494115 5.048805 4.347020 5.135731 5.138168 30 C 4.200490 4.366724 3.844402 4.425719 4.666245 31 C 3.551855 3.092124 2.557076 3.118734 3.625089 32 H 3.131246 4.454039 5.157534 6.595832 7.552591 33 H 1.080664 2.847596 3.526539 4.801368 5.821348 34 H 4.364769 2.663513 1.921355 2.472137 3.048941 35 H 4.863017 2.745063 2.170144 1.093044 2.158205 36 H 8.081079 5.685930 5.840123 4.953268 5.697658 37 H 8.534796 6.468548 6.753650 6.299214 7.052480 38 H 9.998029 8.253987 8.482703 8.257836 8.857735 39 H 8.554724 7.242258 6.880389 7.045076 7.164531 40 H 6.798248 5.117241 4.578749 4.582195 4.735969 41 H 3.863789 3.802592 2.722958 3.875166 3.838182 42 H 5.318117 6.093951 5.431341 6.189490 6.109502 43 H 4.863855 5.049452 4.694523 5.099558 5.379639 44 H 2.727857 1.090508 2.193505 2.811131 4.225803 45 H 3.309892 1.091115 2.181703 2.753220 4.188195 46 H 5.988431 4.210901 2.772399 2.166508 1.092399 47 H 6.772871 4.711506 3.507575 2.172276 1.092945 48 H 5.768976 4.233586 2.815853 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726415 6.610153 5.692775 0.000000 20 C 3.590448 2.535615 1.466760 4.226117 0.000000 21 C 4.716928 3.032162 2.500745 3.716797 1.403202 22 C 5.971899 4.410160 3.771767 2.451250 2.424116 23 C 6.314501 5.205639 4.263852 1.428933 2.797185 24 C 5.532192 4.942877 3.760028 2.451194 2.424733 25 C 4.148585 3.760436 2.481918 3.717147 1.402993 26 C 3.850545 6.217395 5.715597 10.202030 6.705087 27 C 4.868775 7.214292 6.515893 10.419005 7.308428 28 C 6.129093 8.515550 7.875195 11.751055 8.693011 29 C 6.577134 8.977061 8.523961 12.809239 9.494924 30 C 5.864792 8.201906 7.933823 12.641618 9.044844 31 C 4.514013 6.830176 6.574583 11.406406 7.713088 32 H 6.758731 7.926905 7.031338 8.801008 7.105761 33 H 5.676862 7.564037 7.156357 11.193165 8.008740 34 H 2.412583 4.131548 3.108343 7.020821 3.706415 35 H 2.121051 4.272452 4.332268 9.781109 5.694181 36 H 3.491443 1.081058 2.215521 6.611643 2.942263 37 H 4.824476 2.746886 2.727972 4.584403 2.163214 38 H 6.862375 5.077629 4.648240 2.673125 3.409001 39 H 6.175217 5.882381 4.631248 2.673439 3.409764 40 H 3.766964 4.026877 2.681386 4.593311 2.152999 41 H 4.889194 7.110242 6.236237 9.646781 6.839684 42 H 7.644926 10.048579 9.603925 13.824359 10.567538 43 H 6.510092 8.765731 8.639057 13.542076 9.826073 44 H 3.359270 5.080050 4.953176 9.799765 6.063410 45 H 2.559120 3.872549 3.486212 8.044693 4.415629 46 H 2.756283 4.797755 4.168790 8.517900 5.050189 47 H 2.702931 4.532669 4.420977 9.432966 5.596820 48 H 3.435155 5.726841 5.396879 10.189244 6.502772 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411227 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967969 8.999635 8.949172 7.849391 6.649535 27 C 8.626940 9.520538 9.268551 8.057357 6.989110 28 C 10.013237 10.904839 10.627422 9.395440 8.354291 29 C 10.780180 11.772918 11.622207 10.444005 9.319463 30 C 10.267455 11.363557 11.376840 10.291312 9.073645 31 C 8.911893 10.034645 10.110747 9.076583 7.823976 32 H 7.865422 8.297465 8.021033 7.270893 6.783141 33 H 9.012753 9.970617 10.030412 9.139888 8.091200 34 H 5.029798 5.920521 5.767946 4.661180 3.470794 35 H 6.797955 8.064100 8.383657 7.524503 6.151330 36 H 2.940046 4.261538 5.278859 5.290426 4.290534 37 H 1.085433 2.135516 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144950 1.084695 41 H 8.174245 8.951512 8.567812 7.305559 6.341037 42 H 11.858746 12.839022 12.658807 11.460793 10.359806 43 H 11.003312 12.152293 12.248382 11.207904 9.956667 44 H 7.008973 8.164312 8.484994 7.726785 6.498043 45 H 5.334371 6.431905 6.740065 6.042511 4.861868 46 H 6.414693 7.393625 7.255636 6.089187 4.861864 47 H 6.811107 7.960427 8.092333 7.110060 5.798240 48 H 7.818068 8.910432 8.888889 7.764417 6.488259 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789203 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507266 5.412176 6.187482 6.972784 7.047323 33 H 3.029417 3.508812 3.876259 3.858912 3.416966 34 H 3.192587 3.612349 4.998958 5.878807 5.632094 35 H 2.761868 4.048084 5.009127 5.062326 4.101984 36 H 7.271814 8.289961 9.586954 10.019029 9.199574 37 H 8.272352 9.073370 10.446755 11.099619 10.461935 38 H 9.975251 10.539578 11.924869 12.764228 12.310571 39 H 8.075260 8.096828 9.378980 10.520026 10.510162 40 H 5.840304 6.067390 7.410413 8.422137 8.265143 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383488 2.165421 1.084906 44 H 2.739431 3.977596 4.907965 4.960372 4.030947 45 H 3.453173 4.465094 5.683941 6.108618 5.413810 46 H 3.330034 3.685495 4.786084 5.491238 5.257726 47 H 4.009207 4.748960 5.679615 6.002468 5.433547 48 H 2.665092 3.207630 3.966947 4.283536 3.885936 31 32 33 34 35 31 C 0.000000 32 H 6.363698 0.000000 33 H 2.966031 4.162851 0.000000 34 H 4.428286 4.985637 4.936326 0.000000 35 H 2.822196 7.099959 4.713775 3.478328 0.000000 36 H 7.829354 8.732005 8.488215 5.171440 5.219358 37 H 9.082482 8.325779 9.186836 5.558676 6.815438 38 H 10.966869 9.046356 10.806815 6.942778 8.936763 39 H 9.374294 7.324024 9.421194 4.961541 8.060671 40 H 7.073782 6.435851 7.515859 2.703060 5.604246 41 H 3.371248 5.057570 4.094093 3.176228 4.531430 42 H 3.392062 7.729874 4.620961 6.934222 6.071512 43 H 2.137773 7.851766 3.940316 6.552803 4.572823 44 H 2.797359 5.163324 2.684241 3.641853 2.564908 45 H 4.096419 4.613601 3.793022 2.552825 3.055644 46 H 4.260105 7.310222 6.158674 2.615570 3.063796 47 H 4.433334 8.529888 6.745869 3.862378 2.517328 48 H 3.079620 7.764983 5.621539 3.717256 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324856 0.000000 38 H 4.726966 2.462525 0.000000 39 H 6.304203 4.963924 4.307898 0.000000 40 H 4.757353 4.302272 4.962781 2.477742 0.000000 41 H 8.185447 8.731983 9.991566 7.243215 5.377453 42 H 11.087162 12.184142 13.834815 11.494581 9.442855 43 H 9.714937 11.114590 13.068604 11.478527 9.188245 44 H 5.965958 7.011561 8.965267 8.253418 6.074701 45 H 4.771305 5.428302 7.243954 6.627399 4.575236 46 H 5.813993 6.860850 8.424721 6.308639 3.967729 47 H 5.432695 7.011849 8.900475 7.515343 5.116991 48 H 6.732080 8.111634 9.907423 8.018031 5.634595 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465625 5.956987 4.509844 0.000000 45 H 4.539653 7.164245 6.067675 1.773165 0.000000 46 H 3.523846 6.455152 6.092755 4.758789 4.400553 47 H 4.916983 6.925714 6.014405 4.911372 4.844930 48 H 3.563092 5.188420 4.586176 4.420196 4.745673 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327058 0.0737500 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8660493613 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8116428742 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= 0.000019 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 3.66D-15 for 1491. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2793 389. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1491. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2769 367. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000211 -0.000002990 -0.000001907 2 9 -0.000000548 -0.000001585 -0.000000841 3 9 0.000002012 0.000002642 0.000001358 4 8 0.000000612 0.000000667 0.000000577 5 7 -0.000001968 0.000000422 0.000000898 6 7 -0.000002476 0.000001611 0.000001373 7 7 -0.000002752 0.000002229 0.000002075 8 7 0.000000566 -0.000000888 -0.000000646 9 7 0.000000172 0.000001963 0.000001278 10 6 -0.000002666 0.000002276 0.000001709 11 6 -0.000002284 0.000001177 0.000001058 12 6 -0.000001412 -0.000000241 0.000000070 13 6 0.000000078 -0.000000243 -0.000000078 14 6 0.000000771 -0.000001288 -0.000000991 15 6 0.000002305 -0.000001258 -0.000001243 16 6 0.000000378 -0.000001527 -0.000001053 17 6 -0.000000301 -0.000002586 -0.000001475 18 6 -0.000000050 -0.000001368 -0.000000974 19 6 0.000000041 0.000001401 0.000000832 20 6 0.000000025 -0.000000682 -0.000000485 21 6 -0.000000680 -0.000001099 -0.000000442 22 6 -0.000000834 -0.000000303 -0.000000086 23 6 0.000000204 0.000000661 0.000000382 24 6 0.000000837 0.000001089 0.000000535 25 6 0.000000784 0.000000437 0.000000119 26 6 0.000000483 0.000000183 -0.000000030 27 6 0.000001090 0.000001278 0.000000631 28 6 0.000001675 0.000001548 0.000000585 29 6 0.000001050 0.000000861 0.000000409 30 6 0.000000383 -0.000000197 -0.000000222 31 6 0.000000287 -0.000000585 -0.000000419 32 1 -0.000003044 0.000003035 0.000002491 33 1 -0.000002333 0.000000687 0.000000806 34 1 0.000000488 0.000000564 0.000000057 35 1 0.000000374 -0.000001978 -0.000001324 36 1 -0.000000746 -0.000003131 -0.000001903 37 1 -0.000001293 -0.000001904 -0.000000971 38 1 -0.000001238 -0.000000688 -0.000000209 39 1 0.000001381 0.000001942 0.000000970 40 1 0.000001340 0.000000699 0.000000228 41 1 0.000001462 0.000001848 0.000000901 42 1 0.000001379 0.000001144 0.000000456 43 1 0.000000177 -0.000000818 -0.000000552 44 1 -0.000001824 -0.000001018 -0.000000284 45 1 -0.000001713 -0.000000700 -0.000000138 46 1 0.000002697 -0.000000425 -0.000000757 47 1 0.000002734 -0.000001902 -0.000001703 48 1 0.000002590 -0.000000961 -0.000001066 ------------------------------------------------------------------- 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 0.000000190 RMS 0.000000047 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= 2.73D-12 DEPred=-1.06D-11 R=-2.58D-01 Trust test=-2.58D-01 RLast= 7.72D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-3.02850216D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.39759560D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002100 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 -0.00000 0.00000 -0.00000 -0.00000 3.27922 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R4 2.54429 -0.00000 0.00000 -0.00000 -0.00000 2.54428 R5 2.65515 -0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.84976 -0.00000 0.00000 -0.00000 -0.00000 1.84976 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54119 0.00000 0.00000 0.00000 0.00000 2.54119 R9 2.72580 -0.00000 0.00000 -0.00000 -0.00000 2.72580 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49830 0.00000 0.00000 0.00000 0.00000 2.49830 R13 2.46475 0.00000 0.00000 0.00000 0.00000 2.46475 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 -0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06555 -0.00000 0.00000 0.00000 0.00000 2.06555 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70029 -0.00000 0.00000 -0.00000 -0.00000 2.70029 R33 2.65167 0.00000 0.00000 0.00000 0.00000 2.65167 R34 2.65127 0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65140 0.00000 0.00000 0.00000 0.00000 2.65140 R38 2.05055 0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64971 0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 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 1.56443 -0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85047 -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 0.000119 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.034558D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995441 7.984300 6.706313 2 9 0 -2.014304 10.796741 2.824213 3 9 0 2.463723 9.476347 0.054265 4 8 0 1.049214 8.394199 4.507365 5 7 0 1.083040 11.160033 5.095515 6 7 0 2.108688 10.875574 5.924566 7 7 0 2.700879 12.490031 4.453939 8 7 0 -0.529430 7.361502 6.476603 9 7 0 3.814988 4.264236 11.912594 10 6 0 3.051103 11.699980 5.501686 11 6 0 1.454087 12.114984 4.224473 12 6 0 -0.144469 10.404112 5.144604 13 6 0 -0.084091 9.167664 4.204839 14 6 0 -1.387654 8.322022 4.372603 15 6 0 -1.376628 7.099757 3.447387 16 6 0 -1.519682 7.874241 5.800089 17 6 0 -2.201414 7.296720 8.061958 18 6 0 -0.888167 7.035723 7.764633 19 6 0 3.016089 4.736458 11.211060 20 6 0 0.111764 6.450627 8.664182 21 6 0 -0.089863 6.417290 10.052422 22 6 0 0.857262 5.852836 10.892010 23 6 0 2.034530 5.316024 10.349379 24 6 0 2.251861 5.351052 8.964600 25 6 0 1.295156 5.914814 8.134203 26 6 0 0.062854 9.644522 2.768856 27 6 0 1.203642 9.323506 2.033381 28 6 0 1.350560 9.800487 0.738761 29 6 0 0.394167 10.599680 0.128422 30 6 0 -0.749352 10.926287 0.851617 31 6 0 -0.894020 10.448223 2.145029 32 1 0 4.024360 11.736125 5.972290 33 1 0 0.792816 12.501727 3.462249 34 1 0 0.850015 7.941970 5.352324 35 1 0 -2.242499 8.956747 4.125403 36 1 0 -2.739547 7.104413 8.979627 37 1 0 -0.985691 6.851840 10.484653 38 1 0 0.697474 5.832387 11.965092 39 1 0 3.163834 4.934674 8.549075 40 1 0 1.454575 5.937076 7.061519 41 1 0 1.972600 8.706126 2.481033 42 1 0 0.543374 10.955651 -0.885235 43 1 0 -1.529830 11.547840 0.425533 44 1 0 -0.974923 11.057097 4.874116 45 1 0 -0.276431 10.078955 6.177750 46 1 0 -0.498371 6.482905 3.651088 47 1 0 -2.273730 6.494761 3.601390 48 1 0 -1.346475 7.412750 2.400484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893175 0.000000 3 F 8.733751 5.428514 0.000000 4 O 4.621972 4.241504 4.796038 0.000000 5 N 5.414236 3.858022 5.491382 2.827879 0.000000 6 N 5.918000 5.159212 6.045190 3.047649 1.349147 7 N 7.604134 5.268414 5.338133 4.416637 2.190415 8 N 2.553793 5.229309 7.394454 2.726991 4.351586 9 N 9.344848 12.619547 13.023517 8.918717 10.074132 10 C 7.198479 5.800263 5.913032 3.990542 2.080815 11 C 6.558992 3.965883 5.037102 3.753423 1.344738 12 C 4.052464 3.005771 5.794390 2.422953 1.442429 13 C 4.016676 2.878497 4.879949 1.405044 2.474879 14 C 2.853986 2.985706 5.900306 2.441658 3.831610 15 C 3.744806 3.802982 5.648871 2.946837 5.025150 16 C 1.735287 4.200179 7.172778 2.922451 4.250530 17 C 1.714940 6.302312 9.520369 4.940261 5.874743 18 C 2.541740 6.310404 8.754518 4.026003 5.293371 19 C 8.184114 11.505264 12.134485 7.885886 9.077383 20 C 3.979965 7.583806 9.424296 4.683525 5.988094 21 C 4.700463 8.667761 10.762982 5.996109 6.959903 22 C 6.075073 9.888248 11.539812 6.874522 7.862358 23 C 6.759603 10.151820 11.112239 6.676461 7.915862 24 C 6.290313 9.249868 9.821253 5.529380 7.076738 25 C 4.973014 7.936104 8.907046 4.400204 6.065553 26 C 5.254814 2.375976 3.627872 2.357674 2.958190 27 C 6.423556 3.626432 2.351183 2.647274 3.572679 28 C 7.602495 4.082149 1.346378 4.033712 4.571787 29 C 7.848459 3.620339 2.355936 4.946552 5.045845 30 C 6.926591 2.346917 3.614131 4.796957 4.628494 31 C 5.593943 1.355652 4.073115 3.684536 3.622265 32 H 7.993283 6.874467 6.524201 4.708074 3.122816 33 H 6.729189 3.345742 4.853782 4.246150 2.133525 34 H 4.077083 4.769213 5.746981 0.978850 3.236693 35 H 2.858963 2.265116 6.244411 3.361210 4.105459 36 H 2.451049 7.214458 10.600103 6.001616 6.793126 37 H 4.426897 8.677710 11.295109 6.499822 7.202985 38 H 6.776659 10.749616 12.580377 7.893307 8.701929 39 H 7.115663 9.692832 9.658093 5.724976 7.416999 40 H 4.911206 7.321491 7.914949 3.567278 5.593075 41 H 6.561666 4.514848 2.592999 2.248547 3.694387 42 H 8.887280 4.508544 2.599758 5.991414 6.008525 43 H 7.368516 2.559790 4.514131 5.766998 5.365278 44 H 4.108712 2.313051 6.128133 3.364916 2.072396 45 H 3.472747 3.844689 6.735625 2.717705 2.046491 46 H 4.221842 4.646607 5.538215 2.604089 5.144196 47 H 3.518543 4.379308 6.626870 3.933270 5.938440 48 H 4.646065 3.475189 4.927553 3.337892 5.216115 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428669 6.389669 0.000000 9 N 9.081725 11.159591 7.616891 0.000000 10 C 1.321598 1.358164 5.709034 9.847516 0.000000 11 C 2.203397 1.322046 5.621567 11.239008 2.086615 12 C 2.430500 3.595007 3.343634 9.958969 3.466765 13 C 3.268439 4.342376 2.936232 9.932568 4.233660 14 C 4.599306 5.839093 2.466974 10.019210 5.691045 15 C 5.704440 6.833320 3.156328 10.327284 6.707235 16 C 4.710473 6.397715 1.304290 8.879952 5.968031 17 C 5.996133 8.001297 2.305012 7.760184 7.316600 18 C 5.206864 7.320616 1.376171 6.856121 6.511074 19 C 8.152247 10.289603 6.471216 1.163350 9.004933 20 C 5.574348 7.804105 2.454857 5.389468 6.796824 21 C 6.461356 8.718339 3.724411 4.831537 7.647333 22 C 7.174222 9.428681 4.867731 3.509043 8.249705 23 C 7.105847 9.309490 5.075063 2.592283 8.080127 24 C 6.307348 8.456518 4.238822 3.509303 7.275950 25 C 5.491217 7.665107 2.858261 4.832204 6.594061 26 C 3.957200 4.230319 4.394356 11.253174 4.541244 27 C 4.285948 4.257664 5.157055 11.402377 4.592372 28 C 5.350061 4.781167 6.511977 12.711335 5.402349 29 C 6.050702 5.253993 7.185975 13.809656 6.094419 30 C 5.822866 5.227438 6.663072 13.695304 6.055180 31 C 4.846007 4.735329 5.331352 12.482860 5.328981 32 H 2.100625 2.150666 6.334718 9.547784 1.081667 33 H 3.230928 2.150416 6.103816 12.181877 3.146738 34 H 3.243108 4.991758 1.871847 8.084178 4.357723 35 H 5.084458 6.085147 3.317764 10.924887 6.118963 36 H 6.860061 8.892973 3.349007 7.722100 8.169881 37 H 6.823490 9.041544 4.066005 5.637484 8.039288 38 H 7.994574 10.235002 5.828121 3.490093 9.041231 39 H 6.579945 8.606270 4.881068 3.490952 7.420827 40 H 5.109725 7.161980 2.511452 5.648263 6.180053 41 H 4.072217 4.329052 4.902321 10.586743 4.387560 42 H 6.987848 5.959524 8.262292 14.807530 6.901847 43 H 6.627979 5.917320 7.425743 14.614052 6.839256 44 H 3.262675 3.967539 4.052635 10.891574 4.125049 45 H 2.527349 4.201093 2.745518 9.134501 3.762615 46 H 5.591154 6.853125 2.959127 9.580191 6.575816 47 H 6.617723 7.836889 3.472848 10.541530 7.685004 48 H 6.028968 6.810032 4.157516 11.270940 6.880152 11 12 13 14 15 11 C 0.000000 12 C 2.515771 0.000000 13 C 3.324615 1.554222 0.000000 14 C 4.741729 2.544915 1.562860 0.000000 15 C 5.811137 3.913761 2.553552 1.532997 0.000000 16 C 5.413849 2.953154 2.505731 1.501884 2.481028 17 C 7.162726 4.732638 4.781303 3.914689 4.691837 18 C 6.619500 4.331707 4.226564 3.661955 4.345263 19 C 10.280802 8.883317 8.850640 8.888965 9.227988 20 C 7.321051 5.299352 5.225551 4.916097 5.463664 21 C 8.295330 6.323323 6.462106 6.129650 6.763728 22 C 9.166610 7.399341 7.522797 7.323877 7.871943 23 C 9.169365 7.597787 7.555068 7.514600 7.902860 24 C 8.297953 6.772605 6.532880 6.569563 6.831072 25 C 7.331668 5.582474 5.284246 5.209774 5.523474 26 C 3.187088 2.502826 1.520208 2.534755 3.001390 27 C 3.557521 3.558767 2.529382 3.631769 3.688125 28 C 4.185427 4.691580 3.804259 4.784191 4.697675 29 C 4.494130 5.048808 4.347020 5.135727 5.138162 30 C 4.200511 4.366725 3.844402 4.425717 4.666243 31 C 3.551870 3.092123 2.557076 3.118733 3.625089 32 H 3.131246 4.454038 5.157542 6.595831 7.552596 33 H 1.080664 2.847597 3.526525 4.801367 5.821339 34 H 4.364745 2.663511 1.921354 2.472135 3.048942 35 H 4.863026 2.745062 2.170143 1.093044 2.158205 36 H 8.081082 5.685935 5.840125 4.953267 5.697654 37 H 8.534815 6.468572 6.753665 6.299219 7.052476 38 H 9.998034 8.254005 8.482715 8.257840 8.857733 39 H 8.554664 7.242240 6.880379 7.045075 7.164538 40 H 6.798189 5.117217 4.578735 4.582193 4.735978 41 H 3.863774 3.802598 2.722959 3.875162 3.838175 42 H 5.318135 6.093954 5.431341 6.189486 6.109496 43 H 4.863882 5.049452 4.694523 5.099557 5.379638 44 H 2.727865 1.090508 2.193506 2.811138 4.225809 45 H 3.309894 1.091115 2.181702 2.753213 4.188190 46 H 5.988420 4.210902 2.772400 2.166508 1.092399 47 H 6.772869 4.711506 3.507575 2.172276 1.092945 48 H 5.768976 4.233587 2.815854 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726416 6.610153 5.692775 0.000000 20 C 3.590448 2.535615 1.466761 4.226117 0.000000 21 C 4.716929 3.032160 2.500745 3.716796 1.403202 22 C 5.971900 4.410158 3.771767 2.451250 2.424116 23 C 6.314502 5.205639 4.263852 1.428932 2.797185 24 C 5.532192 4.942879 3.760028 2.451194 2.424734 25 C 4.148585 3.760438 2.481919 3.717147 1.402993 26 C 3.850544 6.217396 5.715598 10.202033 6.705089 27 C 4.868773 7.214292 6.515893 10.419010 7.308430 28 C 6.129091 8.515550 7.875195 11.751061 8.693013 29 C 6.577131 8.977059 8.523960 12.809244 9.494925 30 C 5.864791 8.201906 7.933823 12.641621 9.044845 31 C 4.514012 6.830176 6.574583 11.406408 7.713089 32 H 6.758712 7.926871 7.031301 8.800946 7.105714 33 H 5.676862 7.564049 7.156355 11.193141 8.008730 34 H 2.412580 4.131547 3.108343 7.020824 3.706416 35 H 2.121051 4.272452 4.332268 9.781110 5.694181 36 H 3.491442 1.081058 2.215522 6.611645 2.942264 37 H 4.824478 2.746881 2.727973 4.584403 2.163215 38 H 6.862376 5.077626 4.648240 2.673125 3.409001 39 H 6.175216 5.882383 4.631249 2.673440 3.409764 40 H 3.766964 4.026881 2.681387 4.593311 2.152999 41 H 4.889192 7.110243 6.236238 9.646788 6.839687 42 H 7.644923 10.048577 9.603924 13.824364 10.567540 43 H 6.510091 8.765730 8.639057 13.542078 9.826074 44 H 3.359279 5.080064 4.953187 9.799771 6.063419 45 H 2.559113 3.872548 3.486213 8.044698 4.415632 46 H 2.756284 4.797752 4.168789 8.517904 5.050190 47 H 2.702931 4.532663 4.420975 9.432968 5.596819 48 H 3.435156 5.726838 5.396878 10.189247 6.502773 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967978 8.999644 8.949174 7.849386 6.649529 27 C 8.626950 9.520548 9.268555 8.057354 6.989105 28 C 10.013248 10.904850 10.627427 9.395437 8.354286 29 C 10.780189 11.772927 11.622211 10.444002 9.319458 30 C 10.267463 11.363564 11.376842 10.291307 9.073639 31 C 8.911900 10.034652 10.110749 9.076578 7.823970 32 H 7.865387 8.297423 8.020974 7.270820 6.783073 33 H 9.012762 9.970619 10.030391 9.139848 8.091163 34 H 5.029805 5.920528 5.767948 4.661176 3.470787 35 H 6.797958 8.064102 8.383658 7.524502 6.151328 36 H 2.940043 4.261536 5.278861 5.290431 4.290539 37 H 1.085433 2.135515 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144949 1.084694 41 H 8.174256 8.951524 8.567818 7.305556 6.341032 42 H 11.858755 12.839032 12.658811 11.460790 10.359801 43 H 11.003319 12.152300 12.248384 11.207900 9.956662 44 H 7.008994 8.164329 8.485000 7.726781 6.498038 45 H 5.334387 6.431919 6.740070 6.042504 4.861858 46 H 6.414691 7.393624 7.255640 6.089194 4.861871 47 H 6.811101 7.960422 8.092335 7.110068 5.798248 48 H 7.818067 8.910432 8.888892 7.764422 6.488264 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507297 5.412225 6.187546 6.972848 7.047372 33 H 3.029399 3.508779 3.876230 3.858899 3.416971 34 H 3.192587 3.612351 4.998960 5.878808 5.632094 35 H 2.761866 4.048080 5.009123 5.062321 4.101981 36 H 7.271814 8.289961 9.586953 10.019027 9.199573 37 H 8.272366 9.073385 10.446770 11.099633 10.461948 38 H 9.975263 10.539593 11.924884 12.764241 12.310583 39 H 8.075251 8.096819 9.378972 10.520017 10.510153 40 H 5.840290 6.067375 7.410400 8.422124 8.265131 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383489 2.165420 1.084906 44 H 2.739429 3.977595 4.907963 4.960369 4.030942 45 H 3.453173 4.465100 5.683946 6.108620 5.413808 46 H 3.330034 3.685490 4.786078 5.491233 5.257725 47 H 4.009206 4.748954 5.679608 6.002462 5.433544 48 H 2.665091 3.207624 3.966939 4.283530 3.885934 31 32 33 34 35 31 C 0.000000 32 H 6.363732 0.000000 33 H 2.966035 4.162851 0.000000 34 H 4.428285 4.985623 4.936298 0.000000 35 H 2.822194 7.099961 4.713788 3.478325 0.000000 36 H 7.829354 8.731969 8.488230 5.171439 5.219358 37 H 9.082495 8.325760 9.186865 5.558687 6.815443 38 H 10.966880 9.046323 10.806828 6.942789 8.936767 39 H 9.374285 7.323938 9.421137 4.961533 8.060669 40 H 7.073770 6.435773 7.515804 2.703042 5.604243 41 H 3.371248 5.057617 4.094052 3.176232 4.531426 42 H 3.392061 7.729945 4.620951 6.934223 6.071507 43 H 2.137773 7.851814 3.940333 6.552803 4.572821 44 H 2.797355 5.163322 2.684255 3.641854 2.564916 45 H 4.096415 4.613592 3.793028 2.552825 3.055634 46 H 4.260105 7.310225 6.158655 2.615572 3.063796 47 H 4.433334 8.529888 6.745866 3.862378 2.517328 48 H 3.079622 7.765001 5.621529 3.717257 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324846 0.000000 38 H 4.726962 2.462525 0.000000 39 H 6.304209 4.963924 4.307899 0.000000 40 H 4.757360 4.302272 4.962781 2.477741 0.000000 41 H 8.185448 8.731999 9.991582 7.243206 5.377438 42 H 11.087160 12.184157 13.834829 11.494572 9.442843 43 H 9.714936 11.114603 13.068615 11.478518 9.188234 44 H 5.965973 7.011593 8.965291 8.253405 6.074685 45 H 4.771306 5.428328 7.243974 6.627385 4.575215 46 H 5.813990 6.860846 8.424719 6.308649 3.967741 47 H 5.432688 7.011838 8.900467 7.515355 5.117007 48 H 6.732076 8.111633 9.907422 8.018038 5.634602 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465625 5.956983 4.509838 0.000000 45 H 4.539661 7.164247 6.067671 1.773165 0.000000 46 H 3.523839 6.455146 6.092755 4.758795 4.400551 47 H 4.916976 6.925707 6.014404 4.911379 4.844923 48 H 3.563084 5.188412 4.586176 4.420201 4.745670 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327057 0.0737501 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8659526533 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8115462080 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= -0.000019 -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 3.89D-15 for 1263. 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 3.66D-15 for 1263. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 1394 610. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000223 -0.000003040 -0.000001854 2 9 -0.000000471 -0.000001595 -0.000001013 3 9 0.000002213 0.000002614 0.000001234 4 8 0.000000640 0.000000843 0.000000153 5 7 -0.000002122 0.000000969 0.000000718 6 7 -0.000002016 0.000001254 0.000001266 7 7 -0.000002899 0.000002103 0.000001699 8 7 0.000000310 -0.000000888 -0.000000648 9 7 0.000000086 0.000001982 0.000001194 10 6 -0.000002770 0.000002320 0.000002182 11 6 -0.000002465 0.000001084 0.000001229 12 6 -0.000001435 -0.000000470 -0.000000012 13 6 0.000000172 -0.000000087 -0.000000175 14 6 0.000000749 -0.000001302 -0.000000934 15 6 0.000002285 -0.000001039 -0.000001042 16 6 0.000000357 -0.000001726 -0.000001149 17 6 -0.000000424 -0.000002511 -0.000001641 18 6 0.000000080 -0.000001408 -0.000000791 19 6 0.000000165 0.000001404 0.000000909 20 6 0.000000029 -0.000000667 -0.000000394 21 6 -0.000000708 -0.000001020 -0.000000652 22 6 -0.000000510 -0.000000457 -0.000000159 23 6 -0.000000037 0.000000735 0.000000482 24 6 0.000000760 0.000001099 0.000000574 25 6 0.000000754 0.000000383 0.000000126 26 6 0.000000538 0.000000165 0.000000080 27 6 0.000001251 0.000001237 0.000000557 28 6 0.000001260 0.000001615 0.000000896 29 6 0.000001192 0.000000857 0.000000290 30 6 0.000000517 -0.000000242 -0.000000217 31 6 0.000000037 -0.000000489 -0.000000335 32 1 -0.000002963 0.000003071 0.000002475 33 1 -0.000002259 0.000000700 0.000000899 34 1 0.000000613 0.000000346 0.000000315 35 1 0.000000336 -0.000001994 -0.000001327 36 1 -0.000000652 -0.000003155 -0.000001853 37 1 -0.000001300 -0.000001865 -0.000000964 38 1 -0.000001225 -0.000000672 -0.000000217 39 1 0.000001372 0.000001921 0.000000996 40 1 0.000001320 0.000000714 0.000000198 41 1 0.000001451 0.000001836 0.000000927 42 1 0.000001352 0.000001139 0.000000510 43 1 0.000000133 -0.000000816 -0.000000544 44 1 -0.000001839 -0.000001029 -0.000000352 45 1 -0.000001700 -0.000000558 -0.000000051 46 1 0.000002724 -0.000000439 -0.000000763 47 1 0.000002721 -0.000001959 -0.000001733 48 1 0.000002603 -0.000000963 -0.000001088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003155 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000214 RMS 0.000000048 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= -6.41D-11 DEPred=-1.03D-11 R= 6.20D+00 Trust test= 6.20D+00 RLast= 7.64D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-3.13786246D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.39759524D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002096 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 0.00000 0.00000 0.00000 0.00000 3.27922 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R4 2.54428 0.00000 0.00000 0.00000 0.00000 2.54429 R5 2.65515 0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.84976 0.00000 0.00000 0.00000 0.00000 1.84976 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54119 -0.00000 0.00000 -0.00000 -0.00000 2.54119 R9 2.72580 0.00000 0.00000 0.00000 0.00000 2.72580 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49830 -0.00000 0.00000 -0.00000 -0.00000 2.49830 R13 2.46475 -0.00000 0.00000 -0.00000 -0.00000 2.46475 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06555 0.00000 0.00000 -0.00000 -0.00000 2.06555 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70029 0.00000 0.00000 0.00000 0.00000 2.70029 R33 2.65167 -0.00000 0.00000 -0.00000 -0.00000 2.65167 R34 2.65127 -0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65140 -0.00000 0.00000 -0.00000 -0.00000 2.65140 R38 2.05055 -0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64971 -0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 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 1.56443 0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85047 0.00000 0.00000 0.00000 0.00000 1.85047 A3 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11243 0.00000 0.00000 0.00000 0.00000 2.11243 A5 2.25108 -0.00000 0.00000 -0.00000 -0.00000 2.25108 A6 1.78642 -0.00000 0.00000 -0.00000 -0.00000 1.78642 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96125 0.00000 0.00000 0.00000 0.00000 1.96125 A9 2.01067 -0.00000 0.00000 0.00000 0.00000 2.01067 A10 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15103 -0.00000 0.00000 -0.00000 -0.00000 2.15103 A12 1.92756 0.00000 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 1.94258 -0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90267 -0.00000 0.00000 -0.00000 -0.00000 1.90267 A17 1.86640 -0.00000 0.00000 0.00000 0.00000 1.86640 A18 1.93475 0.00000 0.00000 -0.00000 -0.00000 1.93474 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89779 -0.00000 0.00000 -0.00000 -0.00000 1.89779 A21 1.91674 0.00000 0.00000 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0.03242 D103 0.00100 0.00000 0.00000 -0.00000 -0.00000 0.00100 D104 3.13693 0.00000 0.00000 -0.00000 -0.00000 3.13693 D105 -0.02773 -0.00000 0.00000 -0.00000 -0.00000 -0.02773 D106 3.10241 -0.00000 0.00000 -0.00000 -0.00000 3.10240 D107 -3.13141 -0.00000 0.00000 0.00000 0.00000 -3.13141 D108 -0.00128 -0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.13922 -0.00000 0.00000 -0.00000 -0.00000 3.13922 D110 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D111 0.00334 -0.00000 0.00000 -0.00000 -0.00000 0.00334 D112 -3.13584 0.00000 0.00000 0.00000 0.00000 -3.13584 D113 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D114 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D115 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 D116 3.14016 -0.00000 0.00000 0.00000 0.00000 3.14016 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D120 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13079 0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.030219D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995441 7.984301 6.706316 2 9 0 -2.014302 10.796734 2.824210 3 9 0 2.463744 9.476361 0.054284 4 8 0 1.049215 8.394194 4.507369 5 7 0 1.083033 11.160040 5.095508 6 7 0 2.108701 10.875576 5.924532 7 7 0 2.700848 12.490059 4.453916 8 7 0 -0.529432 7.361495 6.476604 9 7 0 3.814983 4.264223 11.912592 10 6 0 3.051101 11.699997 5.501644 11 6 0 1.454053 12.115006 4.224472 12 6 0 -0.144468 10.404107 5.144609 13 6 0 -0.084089 9.167660 4.204844 14 6 0 -1.387653 8.322018 4.372606 15 6 0 -1.376625 7.099754 3.447388 16 6 0 -1.519683 7.874236 5.800091 17 6 0 -2.201415 7.296722 8.061961 18 6 0 -0.888169 7.035720 7.764636 19 6 0 3.016084 4.736447 11.211060 20 6 0 0.111761 6.450622 8.664184 21 6 0 -0.089855 6.417306 10.052426 22 6 0 0.857270 5.852850 10.892013 23 6 0 2.034526 5.316014 10.349380 24 6 0 2.251846 5.351022 8.964598 25 6 0 1.295142 5.914786 8.134202 26 6 0 0.062859 9.644520 2.768862 27 6 0 1.203652 9.323510 2.033392 28 6 0 1.350575 9.800495 0.738774 29 6 0 0.394184 10.599687 0.128431 30 6 0 -0.749340 10.926287 0.851622 31 6 0 -0.894014 10.448220 2.145031 32 1 0 4.024368 11.736142 5.972227 33 1 0 0.792763 12.501755 3.462268 34 1 0 0.850017 7.941963 5.352327 35 1 0 -2.242498 8.956743 4.125404 36 1 0 -2.739546 7.104416 8.979632 37 1 0 -0.985673 6.851875 10.484659 38 1 0 0.697491 5.832418 11.965097 39 1 0 3.163809 4.934625 8.549072 40 1 0 1.454551 5.937033 7.061516 41 1 0 1.972610 8.706131 2.481046 42 1 0 0.543395 10.955661 -0.885224 43 1 0 -1.529818 11.547838 0.425535 44 1 0 -0.974929 11.057085 4.874126 45 1 0 -0.276421 10.078951 6.177756 46 1 0 -0.498368 6.482903 3.651090 47 1 0 -2.273727 6.494757 3.601388 48 1 0 -1.346470 7.412748 2.400485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893175 0.000000 3 F 8.733755 5.428514 0.000000 4 O 4.621972 4.241505 4.796034 0.000000 5 N 5.414238 3.858014 5.491364 2.827888 0.000000 6 N 5.918017 5.159203 6.045136 3.047641 1.349147 7 N 7.604135 5.268390 5.338104 4.416657 2.190415 8 N 2.553793 5.229311 7.394455 2.726992 4.351599 9 N 9.344848 12.619548 13.023507 8.918715 10.074150 10 C 7.198493 5.800246 5.912975 3.990546 2.080816 11 C 6.558984 3.965863 5.037101 3.753447 1.344738 12 C 4.052461 3.005776 5.794384 2.422954 1.442429 13 C 4.016675 2.878499 4.879948 1.405044 2.474880 14 C 2.853987 2.985706 5.900311 2.441659 3.831611 15 C 3.744810 3.802978 5.648880 2.946835 5.025150 16 C 1.735287 4.200180 7.172781 2.922452 4.250538 17 C 1.714940 6.302313 9.520370 4.940261 5.874749 18 C 2.541740 6.310405 8.754517 4.026003 5.293382 19 C 8.184113 11.505265 12.134477 7.885884 9.077401 20 C 3.979965 7.583807 9.424293 4.683525 5.988108 21 C 4.700463 8.667756 10.762970 5.996101 6.959901 22 C 6.075074 9.888244 11.539799 6.874515 7.862360 23 C 6.759603 10.151821 11.112233 6.676460 7.915879 24 C 6.290311 9.249874 9.821254 5.529386 7.076770 25 C 4.973013 7.936111 8.907049 4.400212 6.065586 26 C 5.254814 2.375976 3.627872 2.357672 2.958181 27 C 6.423557 3.626433 2.351183 2.647270 3.572666 28 C 7.602498 4.082148 1.346378 4.033709 4.571769 29 C 7.848463 3.620339 2.355936 4.946550 5.045826 30 C 6.926594 2.346916 3.614131 4.796956 4.628477 31 C 5.593944 1.355652 4.073115 3.684535 3.622253 32 H 7.993304 6.874448 6.524125 4.708074 3.122816 33 H 6.729170 3.345719 4.853817 4.246182 2.133525 34 H 4.077085 4.769216 5.746978 0.978850 3.236707 35 H 2.858964 2.265115 6.244416 3.361210 4.105456 36 H 2.451050 7.214459 10.600104 6.001615 6.793130 37 H 4.426899 8.677700 11.295093 6.499809 7.202970 38 H 6.776661 10.749609 12.580360 7.893296 8.701923 39 H 7.115661 9.692843 9.658099 5.724988 7.417043 40 H 4.911202 7.321503 7.914962 3.567297 5.593122 41 H 6.561668 4.514848 2.592999 2.248543 3.694377 42 H 8.887284 4.508544 2.599758 5.991412 6.008505 43 H 7.368518 2.559789 4.514131 5.766997 5.365260 44 H 4.108697 2.313058 6.128135 3.364916 2.072394 45 H 3.472752 3.844700 6.735617 2.717703 2.046492 46 H 4.221845 4.646604 5.538224 2.604086 5.144199 47 H 3.518549 4.379305 6.626880 3.933269 5.938442 48 H 4.646069 3.475184 4.927564 3.337889 5.216112 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428690 6.389691 0.000000 9 N 9.081754 11.159639 7.616889 0.000000 10 C 1.321598 1.358164 5.709060 9.847564 0.000000 11 C 2.203397 1.322046 5.621582 11.239039 2.086615 12 C 2.430501 3.595007 3.343636 9.958968 3.466766 13 C 3.268430 4.342377 2.936233 9.932565 4.233655 14 C 4.599307 5.839094 2.466973 10.019208 5.691046 15 C 5.704435 6.833320 3.156326 10.327280 6.707232 16 C 4.710488 6.397725 1.304289 8.879951 5.968047 17 C 5.996158 8.001308 2.305012 7.760184 7.316624 18 C 5.206890 7.320637 1.376171 6.856120 6.511103 19 C 8.152277 10.289649 6.471215 1.163350 9.004981 20 C 5.574377 7.804135 2.454857 5.389467 6.796861 21 C 6.461372 8.718352 3.724409 4.831537 7.647355 22 C 7.174240 9.428702 4.867729 3.509044 8.249733 23 C 7.105878 9.309532 5.075062 2.592283 8.080173 24 C 6.307392 8.456578 4.238823 3.509302 7.276012 25 C 5.491262 7.665163 2.858263 4.832204 6.594120 26 C 3.957174 4.230305 4.394356 11.253170 4.541219 27 C 4.285907 4.257648 5.157056 11.402370 4.592334 28 C 5.350013 4.781137 6.511977 12.711327 5.402298 29 C 6.050659 5.253953 7.185976 13.809650 6.094367 30 C 5.822834 5.227399 6.663073 13.695300 6.055137 31 C 4.845984 4.735302 5.331353 12.482858 5.328952 32 H 2.100625 2.150666 6.334748 9.547846 1.081667 33 H 3.230929 2.150416 6.103827 12.181902 3.146738 34 H 3.243115 4.991783 1.871850 8.084175 4.357739 35 H 5.084458 6.085138 3.317763 10.924886 6.118960 36 H 6.860087 8.892983 3.349006 7.722099 8.169906 37 H 6.823494 9.041538 4.066001 5.637485 8.039295 38 H 7.994584 10.235012 5.828119 3.490094 9.041249 39 H 6.579997 8.606348 4.881070 3.490951 7.420901 40 H 5.109780 7.162052 2.511455 5.648263 6.180124 41 H 4.072175 4.329047 4.902321 10.586735 4.387526 42 H 6.987802 5.959479 8.262294 14.807523 6.901790 43 H 6.627951 5.917277 7.425744 14.614049 6.839214 44 H 3.262680 3.967534 4.052628 10.891568 4.125050 45 H 2.527359 4.201095 2.745522 9.134495 3.762622 46 H 5.591148 6.853134 2.959125 9.580186 6.575816 47 H 6.617722 7.836890 3.472847 10.541527 7.685004 48 H 6.028954 6.810025 4.157514 11.270936 6.880139 11 12 13 14 15 11 C 0.000000 12 C 2.515770 0.000000 13 C 3.324622 1.554222 0.000000 14 C 4.741729 2.544915 1.562861 0.000000 15 C 5.811140 3.913760 2.553551 1.532996 0.000000 16 C 5.413854 2.953154 2.505731 1.501884 2.481028 17 C 7.162726 4.732634 4.781301 3.914689 4.691840 18 C 6.619510 4.331705 4.226563 3.661955 4.345264 19 C 10.280831 8.883315 8.850638 8.888963 9.227985 20 C 7.321068 5.299350 5.225550 4.916097 5.463664 21 C 8.295329 6.323309 6.462097 6.129646 6.763730 22 C 9.166616 7.399330 7.522789 7.323875 7.871944 23 C 9.169391 7.597785 7.555066 7.514598 7.902858 24 C 8.297997 6.772615 6.532885 6.569563 6.831066 25 C 7.331710 5.582486 5.284253 5.209775 5.523469 26 C 3.187087 2.502825 1.520208 2.534757 3.001391 27 C 3.557525 3.558762 2.529381 3.631772 3.688131 28 C 4.185422 4.691576 3.804258 4.784195 4.697682 29 C 4.494114 5.048805 4.347020 5.135731 5.138168 30 C 4.200490 4.366724 3.844402 4.425719 4.666245 31 C 3.551854 3.092124 2.557076 3.118734 3.625089 32 H 3.131246 4.454039 5.157534 6.595832 7.552591 33 H 1.080664 2.847596 3.526539 4.801368 5.821347 34 H 4.364769 2.663513 1.921355 2.472137 3.048941 35 H 4.863017 2.745063 2.170144 1.093044 2.158205 36 H 8.081079 5.685930 5.840123 4.953268 5.697658 37 H 8.534797 6.468548 6.753650 6.299214 7.052480 38 H 9.998029 8.253987 8.482703 8.257836 8.857735 39 H 8.554724 7.242258 6.880388 7.045076 7.164531 40 H 6.798248 5.117241 4.578749 4.582195 4.735969 41 H 3.863788 3.802592 2.722958 3.875166 3.838182 42 H 5.318117 6.093951 5.431341 6.189490 6.109502 43 H 4.863855 5.049452 4.694524 5.099558 5.379639 44 H 2.727857 1.090508 2.193505 2.811131 4.225803 45 H 3.309892 1.091115 2.181703 2.753220 4.188195 46 H 5.988431 4.210901 2.772399 2.166508 1.092399 47 H 6.772871 4.711506 3.507575 2.172276 1.092945 48 H 5.768976 4.233586 2.815853 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726415 6.610153 5.692775 0.000000 20 C 3.590448 2.535615 1.466760 4.226117 0.000000 21 C 4.716928 3.032162 2.500745 3.716797 1.403202 22 C 5.971899 4.410160 3.771767 2.451250 2.424116 23 C 6.314501 5.205639 4.263852 1.428933 2.797185 24 C 5.532192 4.942877 3.760028 2.451194 2.424733 25 C 4.148585 3.760436 2.481918 3.717147 1.402993 26 C 3.850545 6.217395 5.715597 10.202030 6.705087 27 C 4.868775 7.214292 6.515893 10.419004 7.308428 28 C 6.129093 8.515550 7.875194 11.751054 8.693010 29 C 6.577134 8.977061 8.523961 12.809239 9.494924 30 C 5.864793 8.201907 7.933823 12.641618 9.044844 31 C 4.514013 6.830176 6.574583 11.406406 7.713088 32 H 6.758731 7.926905 7.031338 8.801008 7.105762 33 H 5.676862 7.564038 7.156357 11.193165 8.008740 34 H 2.412583 4.131548 3.108343 7.020821 3.706415 35 H 2.121051 4.272452 4.332268 9.781109 5.694181 36 H 3.491443 1.081058 2.215521 6.611643 2.942263 37 H 4.824476 2.746886 2.727972 4.584403 2.163214 38 H 6.862375 5.077629 4.648240 2.673125 3.409001 39 H 6.175217 5.882381 4.631248 2.673439 3.409764 40 H 3.766964 4.026877 2.681386 4.593311 2.152999 41 H 4.889194 7.110242 6.236237 9.646780 6.839684 42 H 7.644926 10.048579 9.603925 13.824358 10.567538 43 H 6.510092 8.765731 8.639058 13.542076 9.826074 44 H 3.359270 5.080049 4.953176 9.799765 6.063410 45 H 2.559121 3.872549 3.486212 8.044693 4.415629 46 H 2.756283 4.797755 4.168790 8.517900 5.050189 47 H 2.702931 4.532669 4.420977 9.432966 5.596820 48 H 3.435155 5.726841 5.396879 10.189244 6.502772 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411227 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967969 8.999635 8.949172 7.849391 6.649534 27 C 8.626940 9.520537 9.268550 8.057357 6.989110 28 C 10.013237 10.904839 10.627422 9.395439 8.354290 29 C 10.780180 11.772918 11.622207 10.444005 9.319463 30 C 10.267455 11.363557 11.376840 10.291311 9.073645 31 C 8.911893 10.034646 10.110747 9.076583 7.823976 32 H 7.865422 8.297465 8.021033 7.270893 6.783140 33 H 9.012753 9.970618 10.030411 9.139888 8.091200 34 H 5.029798 5.920521 5.767946 4.661180 3.470794 35 H 6.797955 8.064100 8.383657 7.524503 6.151330 36 H 2.940046 4.261538 5.278859 5.290426 4.290534 37 H 1.085433 2.135516 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144950 1.084695 41 H 8.174245 8.951512 8.567812 7.305558 6.341036 42 H 11.858745 12.839022 12.658807 11.460793 10.359806 43 H 11.003312 12.152293 12.248382 11.207904 9.956667 44 H 7.008973 8.164312 8.484994 7.726785 6.498043 45 H 5.334371 6.431905 6.740065 6.042511 4.861868 46 H 6.414693 7.393625 7.255636 6.089187 4.861865 47 H 6.811107 7.960427 8.092333 7.110060 5.798240 48 H 7.818068 8.910432 8.888889 7.764417 6.488259 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789203 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507266 5.412176 6.187481 6.972784 7.047322 33 H 3.029417 3.508812 3.876258 3.858911 3.416966 34 H 3.192587 3.612349 4.998957 5.878807 5.632094 35 H 2.761868 4.048084 5.009127 5.062326 4.101984 36 H 7.271814 8.289961 9.586954 10.019029 9.199575 37 H 8.272352 9.073370 10.446755 11.099619 10.461935 38 H 9.975251 10.539578 11.924869 12.764228 12.310571 39 H 8.075260 8.096827 9.378980 10.520025 10.510161 40 H 5.840303 6.067389 7.410413 8.422137 8.265143 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383488 2.165421 1.084906 44 H 2.739431 3.977596 4.907965 4.960373 4.030948 45 H 3.453173 4.465094 5.683941 6.108618 5.413810 46 H 3.330034 3.685495 4.786084 5.491237 5.257726 47 H 4.009207 4.748960 5.679615 6.002468 5.433547 48 H 2.665092 3.207630 3.966947 4.283536 3.885936 31 32 33 34 35 31 C 0.000000 32 H 6.363698 0.000000 33 H 2.966031 4.162851 0.000000 34 H 4.428286 4.985637 4.936326 0.000000 35 H 2.822196 7.099959 4.713775 3.478328 0.000000 36 H 7.829354 8.732005 8.488215 5.171440 5.219358 37 H 9.082482 8.325780 9.186836 5.558676 6.815438 38 H 10.966869 9.046356 10.806815 6.942779 8.936763 39 H 9.374294 7.324024 9.421194 4.961541 8.060671 40 H 7.073782 6.435851 7.515859 2.703060 5.604246 41 H 3.371248 5.057570 4.094093 3.176228 4.531430 42 H 3.392062 7.729874 4.620960 6.934222 6.071512 43 H 2.137773 7.851766 3.940316 6.552803 4.572824 44 H 2.797360 5.163324 2.684241 3.641853 2.564908 45 H 4.096420 4.613600 3.793022 2.552825 3.055644 46 H 4.260105 7.310222 6.158674 2.615570 3.063796 47 H 4.433334 8.529888 6.745869 3.862378 2.517328 48 H 3.079620 7.764983 5.621538 3.717256 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324856 0.000000 38 H 4.726966 2.462525 0.000000 39 H 6.304203 4.963924 4.307898 0.000000 40 H 4.757353 4.302272 4.962781 2.477742 0.000000 41 H 8.185446 8.731983 9.991566 7.243214 5.377452 42 H 11.087162 12.184142 13.834815 11.494580 9.442854 43 H 9.714938 11.114591 13.068605 11.478526 9.188244 44 H 5.965958 7.011561 8.965267 8.253418 6.074701 45 H 4.771305 5.428302 7.243953 6.627398 4.575236 46 H 5.813993 6.860850 8.424721 6.308639 3.967729 47 H 5.432695 7.011849 8.900475 7.515343 5.116991 48 H 6.732080 8.111634 9.907423 8.018031 5.634595 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465625 5.956987 4.509844 0.000000 45 H 4.539652 7.164245 6.067675 1.773165 0.000000 46 H 3.523845 6.455151 6.092755 4.758789 4.400553 47 H 4.916983 6.925714 6.014405 4.911372 4.844930 48 H 3.563092 5.188420 4.586176 4.420196 4.745674 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327058 0.0737500 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8660515762 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8116450887 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= 0.000019 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 735. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 735. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 1327 706. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000208 -0.000002988 -0.000001907 2 9 -0.000000527 -0.000001595 -0.000000828 3 9 0.000002018 0.000002641 0.000001354 4 8 0.000000616 0.000000651 0.000000596 5 7 -0.000001960 0.000000418 0.000000887 6 7 -0.000002473 0.000001617 0.000001376 7 7 -0.000002745 0.000002210 0.000002057 8 7 0.000000565 -0.000000884 -0.000000644 9 7 0.000000171 0.000001963 0.000001275 10 6 -0.000002668 0.000002281 0.000001723 11 6 -0.000002297 0.000001198 0.000001078 12 6 -0.000001416 -0.000000253 0.000000056 13 6 0.000000085 -0.000000245 -0.000000084 14 6 0.000000775 -0.000001285 -0.000000991 15 6 0.000002306 -0.000001255 -0.000001242 16 6 0.000000377 -0.000001528 -0.000001053 17 6 -0.000000304 -0.000002585 -0.000001477 18 6 -0.000000047 -0.000001371 -0.000000975 19 6 0.000000040 0.000001402 0.000000835 20 6 0.000000025 -0.000000683 -0.000000481 21 6 -0.000000679 -0.000001098 -0.000000446 22 6 -0.000000827 -0.000000306 -0.000000089 23 6 0.000000199 0.000000663 0.000000380 24 6 0.000000836 0.000001090 0.000000537 25 6 0.000000784 0.000000436 0.000000121 26 6 0.000000461 0.000000193 -0.000000040 27 6 0.000001100 0.000001280 0.000000622 28 6 0.000001669 0.000001546 0.000000594 29 6 0.000001052 0.000000864 0.000000403 30 6 0.000000387 -0.000000198 -0.000000222 31 6 0.000000271 -0.000000590 -0.000000404 32 1 -0.000003043 0.000003036 0.000002490 33 1 -0.000002332 0.000000687 0.000000808 34 1 0.000000491 0.000000561 0.000000065 35 1 0.000000372 -0.000001971 -0.000001329 36 1 -0.000000745 -0.000003131 -0.000001901 37 1 -0.000001293 -0.000001903 -0.000000971 38 1 -0.000001239 -0.000000688 -0.000000209 39 1 0.000001380 0.000001942 0.000000971 40 1 0.000001339 0.000000699 0.000000227 41 1 0.000001458 0.000001852 0.000000897 42 1 0.000001379 0.000001145 0.000000455 43 1 0.000000176 -0.000000818 -0.000000552 44 1 -0.000001832 -0.000001013 -0.000000296 45 1 -0.000001715 -0.000000701 -0.000000137 46 1 0.000002696 -0.000000424 -0.000000758 47 1 0.000002733 -0.000001903 -0.000001703 48 1 0.000002590 -0.000000961 -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 0.000000246 RMS 0.000000050 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= 7.28D-11 DEPred=-1.03D-11 R=-7.06D+00 Trust test=-7.06D+00 RLast= 7.60D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-3.28339849D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.39759559D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002087 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 -0.00000 0.00000 -0.00000 -0.00000 3.27922 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R4 2.54429 -0.00000 0.00000 -0.00000 -0.00000 2.54428 R5 2.65515 -0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.84976 -0.00000 0.00000 -0.00000 -0.00000 1.84976 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54119 0.00000 0.00000 0.00000 0.00000 2.54119 R9 2.72580 -0.00000 0.00000 -0.00000 -0.00000 2.72580 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49830 0.00000 0.00000 0.00000 0.00000 2.49830 R13 2.46475 0.00000 0.00000 0.00000 0.00000 2.46475 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 -0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06555 -0.00000 0.00000 0.00000 0.00000 2.06555 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70029 -0.00000 0.00000 -0.00000 -0.00000 2.70029 R33 2.65167 0.00000 0.00000 0.00000 0.00000 2.65167 R34 2.65127 0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65140 0.00000 0.00000 0.00000 0.00000 2.65140 R38 2.05055 0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64971 0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 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 1.56443 -0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85047 -0.00000 0.00000 -0.00000 -0.00000 1.85047 A3 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11243 -0.00000 0.00000 -0.00000 -0.00000 2.11243 A5 2.25108 0.00000 0.00000 0.00000 0.00000 2.25108 A6 1.78642 0.00000 0.00000 0.00000 0.00000 1.78642 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96125 -0.00000 0.00000 -0.00000 -0.00000 1.96125 A9 2.01067 0.00000 0.00000 -0.00000 -0.00000 2.01067 A10 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A11 2.15103 0.00000 0.00000 0.00000 0.00000 2.15103 A12 1.92756 -0.00000 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 1.94258 0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90267 0.00000 0.00000 0.00000 0.00000 1.90267 A17 1.86640 -0.00000 0.00000 -0.00000 -0.00000 1.86640 A18 1.93474 -0.00000 0.00000 0.00000 0.00000 1.93475 A19 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89779 0.00000 0.00000 0.00000 0.00000 1.89779 A21 1.91674 -0.00000 0.00000 -0.00000 -0.00000 1.91674 A22 1.93029 -0.00000 0.00000 0.00000 0.00000 1.93029 A23 1.87349 0.00000 0.00000 0.00000 0.00000 1.87349 A24 1.91044 0.00000 0.00000 0.00000 0.00000 1.91044 A25 1.90219 -0.00000 0.00000 0.00000 0.00000 1.90219 A26 1.93024 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A27 1.93973 0.00000 0.00000 0.00000 0.00000 1.93973 A28 1.91418 -0.00000 0.00000 -0.00000 -0.00000 1.91418 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91405 0.00000 0.00000 -0.00000 -0.00000 1.91405 A31 1.90935 -0.00000 0.00000 0.00000 0.00000 1.90935 A32 1.89582 0.00000 0.00000 -0.00000 -0.00000 1.89582 A33 1.92139 0.00000 0.00000 -0.00000 -0.00000 1.92139 A34 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A35 1.92829 0.00000 0.00000 -0.00000 -0.00000 1.92829 A36 1.89764 0.00000 0.00000 0.00000 0.00000 1.89764 A37 1.89452 0.00000 0.00000 0.00000 0.00000 1.89452 A38 1.89240 0.00000 0.00000 0.00000 0.00000 1.89240 A39 1.98203 0.00000 0.00000 0.00000 0.00000 1.98203 A40 2.15582 -0.00000 0.00000 -0.00000 -0.00000 2.15581 A41 2.14534 -0.00000 0.00000 0.00000 0.00000 2.14534 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10815 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A44 2.24822 0.00000 0.00000 0.00000 0.00000 2.24822 A45 1.99045 0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08372 -0.00000 0.00000 0.00000 0.00000 2.08372 A47 2.20894 -0.00000 0.00000 -0.00000 -0.00000 2.20894 A48 2.11562 -0.00000 0.00000 -0.00000 -0.00000 2.11562 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07813 -0.00000 0.00000 -0.00000 -0.00000 2.07813 A51 2.10696 0.00000 0.00000 0.00000 0.00000 2.10696 A52 2.09791 0.00000 0.00000 0.00000 0.00000 2.09791 A53 2.07814 -0.00000 0.00000 -0.00000 -0.00000 2.07814 A54 2.08860 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A55 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A56 2.09302 0.00000 0.00000 -0.00000 -0.00000 2.09302 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09348 0.00000 0.00000 0.00000 0.00000 2.09348 A59 2.09722 0.00000 0.00000 -0.00000 -0.00000 2.09722 A60 2.08824 -0.00000 0.00000 -0.00000 -0.00000 2.08824 A61 2.09302 0.00000 0.00000 0.00000 0.00000 2.09302 A62 2.10192 -0.00000 0.00000 -0.00000 -0.00000 2.10192 A63 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A64 2.08254 0.00000 0.00000 0.00000 0.00000 2.08254 A65 2.09345 -0.00000 0.00000 -0.00000 -0.00000 2.09345 A66 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A67 2.13671 -0.00000 0.00000 -0.00000 -0.00000 2.13671 A68 2.04572 0.00000 0.00000 0.00000 0.00000 2.04572 A69 2.09382 -0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08747 0.00000 0.00000 0.00000 0.00000 2.08747 A71 2.10189 -0.00000 0.00000 -0.00000 -0.00000 2.10189 A72 2.07048 0.00000 0.00000 0.00000 0.00000 2.07048 A73 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A74 2.13573 -0.00000 0.00000 -0.00000 -0.00000 2.13573 A75 2.06327 0.00000 0.00000 0.00000 0.00000 2.06327 A76 2.10042 -0.00000 0.00000 -0.00000 -0.00000 2.10042 A77 2.11950 -0.00000 0.00000 -0.00000 -0.00000 2.11950 A78 2.08233 -0.00000 0.00000 -0.00000 -0.00000 2.08233 A79 2.11930 0.00000 0.00000 -0.00000 -0.00000 2.11929 A80 2.08156 0.00000 0.00000 0.00000 0.00000 2.08156 A81 2.08326 -0.00000 0.00000 -0.00000 -0.00000 2.08326 A82 2.05437 0.00000 0.00000 0.00000 0.00000 2.05437 A83 2.14550 0.00000 0.00000 0.00000 0.00000 2.14550 A84 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14206 -0.00000 0.00000 -0.00000 -0.00000 3.14206 D1 0.00074 -0.00000 0.00000 -0.00000 -0.00000 0.00074 D2 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D3 0.00746 0.00000 0.00000 0.00000 0.00000 0.00746 D4 -3.10984 0.00000 0.00000 -0.00000 -0.00000 -3.10984 D5 1.28385 -0.00000 0.00000 -0.00000 -0.00000 1.28385 D6 -0.82652 -0.00000 0.00000 0.00000 0.00000 -0.82652 D7 -2.93370 0.00000 0.00000 0.00000 0.00000 -2.93370 D8 0.00848 -0.00000 0.00000 -0.00000 -0.00000 0.00848 D9 3.06138 -0.00000 0.00000 0.00000 0.00000 3.06138 D10 -0.01004 0.00000 0.00000 0.00000 0.00000 -0.01004 D11 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D12 -3.05385 -0.00000 0.00000 -0.00000 -0.00000 -3.05385 D13 0.09595 -0.00000 0.00000 -0.00000 -0.00000 0.09595 D14 -1.55450 -0.00000 0.00000 -0.00002 -0.00002 -1.55452 D15 2.58924 -0.00000 0.00000 -0.00002 -0.00002 2.58921 D16 0.54034 -0.00000 0.00000 -0.00003 -0.00003 0.54032 D17 1.47965 -0.00000 0.00000 -0.00002 -0.00002 1.47963 D18 -0.65980 -0.00000 0.00000 -0.00002 -0.00002 -0.65981 D19 -2.70869 -0.00000 0.00000 -0.00002 -0.00002 -2.70871 D20 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00449 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D23 -3.13479 0.00000 0.00000 0.00000 0.00000 -3.13479 D24 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D25 3.13966 0.00000 0.00000 0.00000 0.00000 3.13966 D26 -0.00881 0.00000 0.00000 0.00000 0.00000 -0.00881 D27 3.13451 0.00000 0.00000 0.00000 0.00000 3.13451 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13811 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.031761D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995441 7.984301 6.706313 2 9 0 -2.014304 10.796741 2.824213 3 9 0 2.463722 9.476348 0.054265 4 8 0 1.049214 8.394199 4.507365 5 7 0 1.083040 11.160033 5.095515 6 7 0 2.108687 10.875574 5.924567 7 7 0 2.700879 12.490031 4.453940 8 7 0 -0.529429 7.361502 6.476603 9 7 0 3.814988 4.264235 11.912594 10 6 0 3.051103 11.699981 5.501686 11 6 0 1.454087 12.114984 4.224473 12 6 0 -0.144469 10.404112 5.144604 13 6 0 -0.084091 9.167664 4.204839 14 6 0 -1.387653 8.322022 4.372603 15 6 0 -1.376628 7.099757 3.447387 16 6 0 -1.519681 7.874241 5.800089 17 6 0 -2.201414 7.296721 8.061958 18 6 0 -0.888167 7.035723 7.764633 19 6 0 3.016089 4.736458 11.211060 20 6 0 0.111764 6.450627 8.664182 21 6 0 -0.089863 6.417290 10.052422 22 6 0 0.857262 5.852836 10.892010 23 6 0 2.034530 5.316024 10.349379 24 6 0 2.251861 5.351051 8.964600 25 6 0 1.295156 5.914814 8.134203 26 6 0 0.062854 9.644522 2.768856 27 6 0 1.203642 9.323506 2.033381 28 6 0 1.350559 9.800487 0.738761 29 6 0 0.394167 10.599681 0.128421 30 6 0 -0.749352 10.926287 0.851617 31 6 0 -0.894020 10.448223 2.145029 32 1 0 4.024360 11.736125 5.972291 33 1 0 0.792816 12.501727 3.462249 34 1 0 0.850015 7.941970 5.352324 35 1 0 -2.242499 8.956747 4.125403 36 1 0 -2.739547 7.104413 8.979627 37 1 0 -0.985691 6.851841 10.484653 38 1 0 0.697474 5.832388 11.965092 39 1 0 3.163833 4.934673 8.549075 40 1 0 1.454575 5.937075 7.061518 41 1 0 1.972601 8.706126 2.481032 42 1 0 0.543373 10.955652 -0.885235 43 1 0 -1.529830 11.547840 0.425534 44 1 0 -0.974923 11.057097 4.874116 45 1 0 -0.276432 10.078955 6.177750 46 1 0 -0.498371 6.482905 3.651088 47 1 0 -2.273730 6.494761 3.601390 48 1 0 -1.346475 7.412750 2.400484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893174 0.000000 3 F 8.733751 5.428514 0.000000 4 O 4.621972 4.241504 4.796038 0.000000 5 N 5.414236 3.858021 5.491382 2.827879 0.000000 6 N 5.917999 5.159211 6.045190 3.047649 1.349147 7 N 7.604133 5.268414 5.338133 4.416637 2.190415 8 N 2.553793 5.229309 7.394454 2.726991 4.351586 9 N 9.344848 12.619546 13.023518 8.918717 10.074132 10 C 7.198479 5.800263 5.913033 3.990542 2.080815 11 C 6.558991 3.965883 5.037102 3.753423 1.344738 12 C 4.052464 3.005770 5.794390 2.422953 1.442429 13 C 4.016675 2.878497 4.879949 1.405044 2.474879 14 C 2.853986 2.985706 5.900306 2.441658 3.831610 15 C 3.744807 3.802982 5.648871 2.946837 5.025150 16 C 1.735287 4.200178 7.172778 2.922451 4.250530 17 C 1.714940 6.302311 9.520369 4.940261 5.874743 18 C 2.541740 6.310403 8.754518 4.026003 5.293371 19 C 8.184114 11.505263 12.134486 7.885886 9.077383 20 C 3.979965 7.583806 9.424296 4.683525 5.988094 21 C 4.700463 8.667760 10.762982 5.996109 6.959902 22 C 6.075073 9.888247 11.539812 6.874522 7.862357 23 C 6.759603 10.151820 11.112240 6.676462 7.915862 24 C 6.290313 9.249867 9.821254 5.529380 7.076738 25 C 4.973014 7.936103 8.907046 4.400204 6.065554 26 C 5.254814 2.375976 3.627872 2.357674 2.958191 27 C 6.423556 3.626432 2.351183 2.647274 3.572680 28 C 7.602495 4.082149 1.346378 4.033712 4.571787 29 C 7.848459 3.620339 2.355936 4.946553 5.045845 30 C 6.926591 2.346917 3.614131 4.796958 4.628495 31 C 5.593943 1.355652 4.073115 3.684536 3.622265 32 H 7.993283 6.874467 6.524202 4.708074 3.122816 33 H 6.729189 3.345742 4.853782 4.246150 2.133525 34 H 4.077083 4.769212 5.746982 0.978850 3.236693 35 H 2.858963 2.265115 6.244411 3.361210 4.105459 36 H 2.451049 7.214457 10.600103 6.001616 6.793125 37 H 4.426897 8.677709 11.295109 6.499822 7.202984 38 H 6.776659 10.749615 12.580377 7.893307 8.701928 39 H 7.115663 9.692832 9.658094 5.724977 7.417000 40 H 4.911206 7.321491 7.914950 3.567278 5.593076 41 H 6.561666 4.514848 2.592999 2.248547 3.694387 42 H 8.887279 4.508544 2.599758 5.991415 6.008526 43 H 7.368515 2.559790 4.514131 5.766998 5.365278 44 H 4.108712 2.313050 6.128133 3.364916 2.072396 45 H 3.472746 3.844688 6.735625 2.717705 2.046491 46 H 4.221842 4.646607 5.538215 2.604089 5.144196 47 H 3.518543 4.379308 6.626870 3.933270 5.938440 48 H 4.646066 3.475189 4.927553 3.337892 5.216115 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428669 6.389669 0.000000 9 N 9.081725 11.159591 7.616891 0.000000 10 C 1.321598 1.358164 5.709034 9.847516 0.000000 11 C 2.203397 1.322046 5.621567 11.239009 2.086615 12 C 2.430500 3.595007 3.343635 9.958970 3.466765 13 C 3.268439 4.342376 2.936232 9.932568 4.233660 14 C 4.599306 5.839093 2.466974 10.019210 5.691045 15 C 5.704440 6.833320 3.156328 10.327284 6.707235 16 C 4.710473 6.397715 1.304290 8.879952 5.968031 17 C 5.996133 8.001296 2.305012 7.760184 7.316600 18 C 5.206864 7.320615 1.376171 6.856121 6.511073 19 C 8.152247 10.289603 6.471216 1.163350 9.004933 20 C 5.574348 7.804105 2.454857 5.389468 6.796823 21 C 6.461355 8.718338 3.724411 4.831537 7.647332 22 C 7.174221 9.428681 4.867731 3.509043 8.249704 23 C 7.105847 9.309490 5.075063 2.592283 8.080127 24 C 6.307349 8.456518 4.238822 3.509303 7.275951 25 C 5.491217 7.665108 2.858261 4.832204 6.594062 26 C 3.957200 4.230319 4.394356 11.253174 4.541245 27 C 4.285948 4.257664 5.157056 11.402377 4.592373 28 C 5.350061 4.781168 6.511977 12.711336 5.402350 29 C 6.050702 5.253994 7.185975 13.809656 6.094419 30 C 5.822867 5.227439 6.663072 13.695304 6.055180 31 C 4.846007 4.735330 5.331352 12.482860 5.328981 32 H 2.100625 2.150666 6.334718 9.547784 1.081667 33 H 3.230928 2.150416 6.103816 12.181877 3.146738 34 H 3.243108 4.991758 1.871847 8.084178 4.357722 35 H 5.084458 6.085147 3.317764 10.924887 6.118963 36 H 6.860060 8.892973 3.349007 7.722100 8.169880 37 H 6.823489 9.041543 4.066005 5.637484 8.039287 38 H 7.994573 10.235001 5.828121 3.490093 9.041230 39 H 6.579946 8.606271 4.881069 3.490952 7.420827 40 H 5.109725 7.161981 2.511452 5.648263 6.180053 41 H 4.072217 4.329052 4.902321 10.586744 4.387560 42 H 6.987848 5.959525 8.262292 14.807530 6.901848 43 H 6.627980 5.917320 7.425743 14.614052 6.839256 44 H 3.262675 3.967539 4.052635 10.891574 4.125049 45 H 2.527350 4.201093 2.745518 9.134501 3.762615 46 H 5.591154 6.853125 2.959127 9.580190 6.575816 47 H 6.617723 7.836889 3.472848 10.541529 7.685004 48 H 6.028968 6.810032 4.157516 11.270940 6.880152 11 12 13 14 15 11 C 0.000000 12 C 2.515771 0.000000 13 C 3.324616 1.554222 0.000000 14 C 4.741729 2.544915 1.562860 0.000000 15 C 5.811137 3.913761 2.553552 1.532997 0.000000 16 C 5.413849 2.953154 2.505731 1.501884 2.481028 17 C 7.162726 4.732638 4.781303 3.914689 4.691837 18 C 6.619500 4.331707 4.226564 3.661955 4.345263 19 C 10.280802 8.883317 8.850640 8.888965 9.227988 20 C 7.321051 5.299352 5.225551 4.916097 5.463664 21 C 8.295329 6.323323 6.462106 6.129649 6.763728 22 C 9.166610 7.399341 7.522797 7.323877 7.871943 23 C 9.169365 7.597787 7.555068 7.514600 7.902860 24 C 8.297953 6.772606 6.532880 6.569563 6.831072 25 C 7.331668 5.582475 5.284246 5.209774 5.523474 26 C 3.187088 2.502826 1.520208 2.534755 3.001390 27 C 3.557521 3.558767 2.529382 3.631769 3.688125 28 C 4.185427 4.691580 3.804259 4.784191 4.697675 29 C 4.494131 5.048808 4.347020 5.135727 5.138162 30 C 4.200512 4.366725 3.844402 4.425717 4.666243 31 C 3.551871 3.092123 2.557076 3.118733 3.625089 32 H 3.131246 4.454038 5.157542 6.595831 7.552596 33 H 1.080664 2.847597 3.526525 4.801368 5.821339 34 H 4.364745 2.663511 1.921354 2.472135 3.048942 35 H 4.863026 2.745062 2.170143 1.093044 2.158205 36 H 8.081081 5.685934 5.840125 4.953267 5.697654 37 H 8.534814 6.468572 6.753665 6.299219 7.052476 38 H 9.998033 8.254005 8.482714 8.257840 8.857733 39 H 8.554665 7.242241 6.880379 7.045075 7.164538 40 H 6.798190 5.117218 4.578735 4.582193 4.735978 41 H 3.863775 3.802598 2.722959 3.875162 3.838176 42 H 5.318136 6.093954 5.431341 6.189486 6.109496 43 H 4.863882 5.049452 4.694523 5.099556 5.379638 44 H 2.727865 1.090508 2.193506 2.811138 4.225809 45 H 3.309894 1.091115 2.181702 2.753213 4.188190 46 H 5.988420 4.210902 2.772400 2.166508 1.092399 47 H 6.772869 4.711506 3.507575 2.172276 1.092945 48 H 5.768976 4.233587 2.815854 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726416 6.610153 5.692775 0.000000 20 C 3.590448 2.535615 1.466761 4.226117 0.000000 21 C 4.716929 3.032160 2.500745 3.716796 1.403202 22 C 5.971900 4.410158 3.771767 2.451249 2.424116 23 C 6.314502 5.205639 4.263852 1.428932 2.797185 24 C 5.532192 4.942879 3.760028 2.451194 2.424734 25 C 4.148585 3.760438 2.481919 3.717147 1.402993 26 C 3.850544 6.217396 5.715598 10.202034 6.705089 27 C 4.868773 7.214292 6.515894 10.419010 7.308431 28 C 6.129091 8.515550 7.875195 11.751061 8.693013 29 C 6.577131 8.977059 8.523960 12.809244 9.494925 30 C 5.864790 8.201905 7.933823 12.641621 9.044845 31 C 4.514012 6.830176 6.574583 11.406408 7.713088 32 H 6.758712 7.926871 7.031300 8.800946 7.105714 33 H 5.676862 7.564049 7.156354 11.193141 8.008730 34 H 2.412580 4.131547 3.108342 7.020824 3.706416 35 H 2.121051 4.272452 4.332268 9.781110 5.694182 36 H 3.491442 1.081058 2.215522 6.611645 2.942264 37 H 4.824478 2.746881 2.727973 4.584403 2.163215 38 H 6.862376 5.077626 4.648240 2.673125 3.409001 39 H 6.175216 5.882383 4.631249 2.673440 3.409764 40 H 3.766964 4.026881 2.681387 4.593311 2.152999 41 H 4.889193 7.110243 6.236239 9.646788 6.839688 42 H 7.644923 10.048577 9.603924 13.824364 10.567540 43 H 6.510090 8.765730 8.639057 13.542078 9.826074 44 H 3.359279 5.080064 4.953187 9.799771 6.063419 45 H 2.559113 3.872548 3.486212 8.044699 4.415632 46 H 2.756284 4.797753 4.168789 8.517904 5.050190 47 H 2.702931 4.532663 4.420975 9.432968 5.596819 48 H 3.435156 5.726838 5.396878 10.189247 6.502773 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967978 8.999643 8.949175 7.849387 6.649529 27 C 8.626951 9.520548 9.268556 8.057354 6.989106 28 C 10.013248 10.904850 10.627428 9.395438 8.354286 29 C 10.780189 11.772927 11.622211 10.444002 9.319458 30 C 10.267463 11.363564 11.376842 10.291308 9.073640 31 C 8.911900 10.034652 10.110749 9.076578 7.823970 32 H 7.865386 8.297423 8.020974 7.270820 6.783073 33 H 9.012762 9.970619 10.030391 9.139849 8.091163 34 H 5.029805 5.920528 5.767948 4.661176 3.470787 35 H 6.797958 8.064102 8.383658 7.524502 6.151328 36 H 2.940043 4.261536 5.278861 5.290431 4.290538 37 H 1.085433 2.135515 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144949 1.084694 41 H 8.174257 8.951524 8.567818 7.305557 6.341033 42 H 11.858754 12.839032 12.658811 11.460790 10.359802 43 H 11.003319 12.152300 12.248384 11.207900 9.956662 44 H 7.008994 8.164330 8.485001 7.726781 6.498039 45 H 5.334387 6.431919 6.740070 6.042505 4.861859 46 H 6.414691 7.393624 7.255639 6.089193 4.861871 47 H 6.811101 7.960422 8.092335 7.110067 5.798248 48 H 7.818067 8.910432 8.888892 7.764421 6.488264 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507297 5.412226 6.187547 6.972848 7.047372 33 H 3.029399 3.508779 3.876230 3.858900 3.416971 34 H 3.192587 3.612351 4.998960 5.878808 5.632094 35 H 2.761866 4.048080 5.009123 5.062321 4.101981 36 H 7.271814 8.289961 9.586953 10.019027 9.199573 37 H 8.272366 9.073385 10.446770 11.099633 10.461948 38 H 9.975263 10.539593 11.924884 12.764241 12.310583 39 H 8.075251 8.096820 9.378973 10.520018 10.510153 40 H 5.840291 6.067376 7.410401 8.422125 8.265132 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383489 2.165420 1.084906 44 H 2.739429 3.977595 4.907963 4.960368 4.030941 45 H 3.453173 4.465100 5.683947 6.108619 5.413808 46 H 3.330034 3.685490 4.786078 5.491233 5.257725 47 H 4.009206 4.748954 5.679608 6.002462 5.433544 48 H 2.665091 3.207624 3.966939 4.283530 3.885934 31 32 33 34 35 31 C 0.000000 32 H 6.363732 0.000000 33 H 2.966035 4.162851 0.000000 34 H 4.428285 4.985623 4.936298 0.000000 35 H 2.822194 7.099961 4.713788 3.478325 0.000000 36 H 7.829353 8.731968 8.488230 5.171439 5.219358 37 H 9.082495 8.325758 9.186864 5.558687 6.815443 38 H 10.966879 9.046322 10.806828 6.942788 8.936767 39 H 9.374285 7.323938 9.421137 4.961533 8.060669 40 H 7.073770 6.435774 7.515805 2.703043 5.604243 41 H 3.371248 5.057617 4.094052 3.176232 4.531426 42 H 3.392061 7.729946 4.620951 6.934223 6.071507 43 H 2.137773 7.851814 3.940333 6.552803 4.572821 44 H 2.797354 5.163322 2.684255 3.641854 2.564915 45 H 4.096415 4.613592 3.793028 2.552825 3.055634 46 H 4.260105 7.310225 6.158656 2.615572 3.063796 47 H 4.433334 8.529888 6.745866 3.862378 2.517328 48 H 3.079622 7.765001 5.621530 3.717257 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324846 0.000000 38 H 4.726962 2.462525 0.000000 39 H 6.304209 4.963924 4.307899 0.000000 40 H 4.757360 4.302272 4.962781 2.477741 0.000000 41 H 8.185448 8.731999 9.991582 7.243207 5.377439 42 H 11.087160 12.184156 13.834829 11.494573 9.442843 43 H 9.714935 11.114602 13.068615 11.478518 9.188234 44 H 5.965973 7.011592 8.965291 8.253406 6.074686 45 H 4.771305 5.428327 7.243974 6.627386 4.575216 46 H 5.813990 6.860846 8.424719 6.308648 3.967740 47 H 5.432688 7.011838 8.900467 7.515355 5.117006 48 H 6.732076 8.111633 9.907422 8.018037 5.634602 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465625 5.956982 4.509837 0.000000 45 H 4.539661 7.164247 6.067670 1.773165 0.000000 46 H 3.523839 6.455147 6.092755 4.758795 4.400551 47 H 4.916976 6.925707 6.014404 4.911379 4.844923 48 H 3.563084 5.188413 4.586176 4.420200 4.745670 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327057 0.0737501 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8659557658 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8115493207 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= -0.000020 -0.000003 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2392. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 1733 1629. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1865. Iteration 1 A^-1*A deviation from orthogonality is 3.16D-15 for 1394 610. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000225 -0.000003042 -0.000001855 2 9 -0.000000493 -0.000001586 -0.000001027 3 9 0.000002207 0.000002616 0.000001238 4 8 0.000000633 0.000000860 0.000000129 5 7 -0.000002129 0.000000971 0.000000730 6 7 -0.000002020 0.000001248 0.000001257 7 7 -0.000002903 0.000002122 0.000001716 8 7 0.000000310 -0.000000892 -0.000000648 9 7 0.000000085 0.000001982 0.000001195 10 6 -0.000002768 0.000002315 0.000002171 11 6 -0.000002455 0.000001062 0.000001212 12 6 -0.000001431 -0.000000459 0.000000004 13 6 0.000000172 -0.000000083 -0.000000169 14 6 0.000000743 -0.000001307 -0.000000933 15 6 0.000002285 -0.000001040 -0.000001041 16 6 0.000000358 -0.000001725 -0.000001150 17 6 -0.000000424 -0.000002511 -0.000001638 18 6 0.000000079 -0.000001404 -0.000000795 19 6 0.000000170 0.000001402 0.000000909 20 6 0.000000029 -0.000000668 -0.000000393 21 6 -0.000000710 -0.000001019 -0.000000650 22 6 -0.000000515 -0.000000456 -0.000000157 23 6 -0.000000036 0.000000734 0.000000484 24 6 0.000000761 0.000001099 0.000000571 25 6 0.000000754 0.000000383 0.000000123 26 6 0.000000559 0.000000157 0.000000092 27 6 0.000001241 0.000001234 0.000000566 28 6 0.000001266 0.000001616 0.000000888 29 6 0.000001189 0.000000855 0.000000295 30 6 0.000000515 -0.000000241 -0.000000218 31 6 0.000000053 -0.000000484 -0.000000348 32 1 -0.000002963 0.000003071 0.000002475 33 1 -0.000002261 0.000000698 0.000000897 34 1 0.000000611 0.000000347 0.000000311 35 1 0.000000337 -0.000002002 -0.000001323 36 1 -0.000000652 -0.000003155 -0.000001854 37 1 -0.000001299 -0.000001865 -0.000000964 38 1 -0.000001225 -0.000000673 -0.000000217 39 1 0.000001373 0.000001922 0.000000996 40 1 0.000001320 0.000000715 0.000000198 41 1 0.000001454 0.000001832 0.000000931 42 1 0.000001352 0.000001138 0.000000511 43 1 0.000000133 -0.000000816 -0.000000544 44 1 -0.000001830 -0.000001034 -0.000000342 45 1 -0.000001699 -0.000000555 -0.000000051 46 1 0.000002724 -0.000000440 -0.000000763 47 1 0.000002721 -0.000001959 -0.000001733 48 1 0.000002603 -0.000000963 -0.000001088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003155 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000280 RMS 0.000000052 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= -7.87D-11 DEPred=-1.03D-11 R= 7.62D+00 Trust test= 7.62D+00 RLast= 7.58D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-3.50798522D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.39759524D-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 3.27922 0.00000 0.00000 0.00000 0.00000 3.27922 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R4 2.54428 0.00000 0.00000 0.00000 0.00000 2.54429 R5 2.65515 0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.84976 0.00000 0.00000 0.00000 0.00000 1.84976 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54119 -0.00000 0.00000 -0.00000 -0.00000 2.54119 R9 2.72580 0.00000 0.00000 -0.00000 -0.00000 2.72580 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49830 -0.00000 0.00000 -0.00000 -0.00000 2.49830 R13 2.46475 -0.00000 0.00000 -0.00000 -0.00000 2.46475 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06076 -0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06555 0.00000 0.00000 -0.00000 -0.00000 2.06555 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70029 0.00000 0.00000 0.00000 0.00000 2.70029 R33 2.65167 -0.00000 0.00000 -0.00000 -0.00000 2.65167 R34 2.65127 -0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65140 -0.00000 0.00000 -0.00000 -0.00000 2.65140 R38 2.05055 -0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64971 -0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 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 1.56443 0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85047 0.00000 0.00000 0.00000 0.00000 1.85047 A3 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11243 0.00000 0.00000 0.00000 0.00000 2.11243 A5 2.25108 -0.00000 0.00000 -0.00000 -0.00000 2.25108 A6 1.78642 -0.00000 0.00000 -0.00000 -0.00000 1.78642 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96125 0.00000 0.00000 0.00000 0.00000 1.96125 A9 2.01067 -0.00000 0.00000 0.00000 0.00000 2.01067 A10 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15103 -0.00000 0.00000 -0.00000 -0.00000 2.15103 A12 1.92756 0.00000 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 1.94258 -0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90267 -0.00000 0.00000 -0.00000 -0.00000 1.90267 A17 1.86640 0.00000 0.00000 0.00000 0.00000 1.86640 A18 1.93475 0.00000 0.00000 -0.00000 -0.00000 1.93474 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89779 -0.00000 0.00000 -0.00000 -0.00000 1.89779 A21 1.91674 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.045478D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995441 7.984301 6.706316 2 9 0 -2.014302 10.796734 2.824209 3 9 0 2.463744 9.476361 0.054284 4 8 0 1.049215 8.394194 4.507369 5 7 0 1.083033 11.160040 5.095508 6 7 0 2.108702 10.875576 5.924532 7 7 0 2.700847 12.490059 4.453915 8 7 0 -0.529432 7.361495 6.476604 9 7 0 3.814984 4.264223 11.912592 10 6 0 3.051101 11.699997 5.501643 11 6 0 1.454053 12.115006 4.224471 12 6 0 -0.144468 10.404107 5.144609 13 6 0 -0.084089 9.167660 4.204844 14 6 0 -1.387653 8.322018 4.372606 15 6 0 -1.376625 7.099754 3.447388 16 6 0 -1.519683 7.874236 5.800091 17 6 0 -2.201415 7.296721 8.061962 18 6 0 -0.888169 7.035720 7.764636 19 6 0 3.016084 4.736447 11.211060 20 6 0 0.111761 6.450622 8.664184 21 6 0 -0.089855 6.417306 10.052426 22 6 0 0.857270 5.852850 10.892013 23 6 0 2.034526 5.316014 10.349379 24 6 0 2.251846 5.351022 8.964598 25 6 0 1.295142 5.914786 8.134202 26 6 0 0.062859 9.644520 2.768862 27 6 0 1.203652 9.323510 2.033392 28 6 0 1.350575 9.800495 0.738774 29 6 0 0.394184 10.599687 0.128431 30 6 0 -0.749340 10.926287 0.851621 31 6 0 -0.894014 10.448220 2.145031 32 1 0 4.024368 11.736142 5.972226 33 1 0 0.792763 12.501755 3.462268 34 1 0 0.850016 7.941963 5.352327 35 1 0 -2.242498 8.956743 4.125404 36 1 0 -2.739546 7.104416 8.979632 37 1 0 -0.985673 6.851875 10.484659 38 1 0 0.697491 5.832418 11.965097 39 1 0 3.163809 4.934625 8.549072 40 1 0 1.454551 5.937033 7.061516 41 1 0 1.972610 8.706131 2.481047 42 1 0 0.543395 10.955661 -0.885223 43 1 0 -1.529818 11.547838 0.425535 44 1 0 -0.974930 11.057086 4.874126 45 1 0 -0.276421 10.078951 6.177757 46 1 0 -0.498369 6.482903 3.651090 47 1 0 -2.273727 6.494757 3.601388 48 1 0 -1.346470 7.412749 2.400485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893176 0.000000 3 F 8.733755 5.428514 0.000000 4 O 4.621972 4.241505 4.796034 0.000000 5 N 5.414238 3.858014 5.491363 2.827888 0.000000 6 N 5.918018 5.159203 6.045136 3.047641 1.349147 7 N 7.604135 5.268390 5.338103 4.416657 2.190415 8 N 2.553793 5.229312 7.394455 2.726992 4.351599 9 N 9.344848 12.619548 13.023506 8.918715 10.074150 10 C 7.198493 5.800246 5.912975 3.990546 2.080816 11 C 6.558985 3.965863 5.037101 3.753447 1.344738 12 C 4.052461 3.005776 5.794384 2.422954 1.442429 13 C 4.016675 2.878499 4.879948 1.405044 2.474880 14 C 2.853987 2.985706 5.900311 2.441659 3.831611 15 C 3.744810 3.802978 5.648880 2.946835 5.025150 16 C 1.735287 4.200180 7.172781 2.922452 4.250538 17 C 1.714940 6.302313 9.520370 4.940261 5.874749 18 C 2.541740 6.310406 8.754517 4.026003 5.293382 19 C 8.184113 11.505265 12.134476 7.885884 9.077401 20 C 3.979965 7.583808 9.424293 4.683525 5.988108 21 C 4.700463 8.667757 10.762970 5.996101 6.959901 22 C 6.075074 9.888244 11.539799 6.874515 7.862360 23 C 6.759603 10.151822 11.112232 6.676460 7.915879 24 C 6.290311 9.249874 9.821253 5.529386 7.076770 25 C 4.973013 7.936111 8.907049 4.400212 6.065586 26 C 5.254815 2.375976 3.627872 2.357672 2.958181 27 C 6.423557 3.626433 2.351183 2.647270 3.572666 28 C 7.602498 4.082148 1.346378 4.033708 4.571768 29 C 7.848463 3.620339 2.355936 4.946550 5.045826 30 C 6.926594 2.346916 3.614131 4.796956 4.628477 31 C 5.593945 1.355652 4.073115 3.684535 3.622252 32 H 7.993305 6.874448 6.524124 4.708074 3.122816 33 H 6.729170 3.345718 4.853817 4.246182 2.133525 34 H 4.077085 4.769216 5.746978 0.978850 3.236707 35 H 2.858964 2.265116 6.244416 3.361210 4.105456 36 H 2.451050 7.214460 10.600103 6.001615 6.793130 37 H 4.426899 8.677700 11.295093 6.499809 7.202970 38 H 6.776661 10.749609 12.580359 7.893296 8.701923 39 H 7.115661 9.692843 9.658099 5.724988 7.417042 40 H 4.911202 7.321503 7.914961 3.567297 5.593122 41 H 6.561667 4.514848 2.592999 2.248543 3.694377 42 H 8.887284 4.508544 2.599758 5.991412 6.008504 43 H 7.368518 2.559789 4.514131 5.766996 5.365260 44 H 4.108697 2.313058 6.128135 3.364916 2.072394 45 H 3.472752 3.844701 6.735617 2.717703 2.046492 46 H 4.221845 4.646604 5.538223 2.604086 5.144199 47 H 3.518549 4.379305 6.626880 3.933269 5.938442 48 H 4.646069 3.475183 4.927564 3.337889 5.216112 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428691 6.389691 0.000000 9 N 9.081754 11.159639 7.616889 0.000000 10 C 1.321598 1.358164 5.709060 9.847564 0.000000 11 C 2.203397 1.322046 5.621582 11.239039 2.086615 12 C 2.430501 3.595007 3.343636 9.958968 3.466766 13 C 3.268430 4.342377 2.936233 9.932565 4.233655 14 C 4.599307 5.839094 2.466973 10.019208 5.691046 15 C 5.704435 6.833320 3.156326 10.327280 6.707232 16 C 4.710488 6.397725 1.304289 8.879951 5.968047 17 C 5.996158 8.001308 2.305012 7.760184 7.316624 18 C 5.206891 7.320637 1.376171 6.856120 6.511103 19 C 8.152277 10.289649 6.471215 1.163350 9.004981 20 C 5.574377 7.804136 2.454857 5.389467 6.796861 21 C 6.461372 8.718352 3.724409 4.831537 7.647356 22 C 7.174240 9.428702 4.867729 3.509044 8.249734 23 C 7.105878 9.309533 5.075062 2.592283 8.080173 24 C 6.307392 8.456578 4.238823 3.509302 7.276012 25 C 5.491262 7.665163 2.858263 4.832204 6.594120 26 C 3.957174 4.230305 4.394356 11.253170 4.541219 27 C 4.285906 4.257647 5.157056 11.402370 4.592333 28 C 5.350013 4.781136 6.511977 12.711327 5.402298 29 C 6.050659 5.253952 7.185976 13.809650 6.094366 30 C 5.822834 5.227399 6.663073 13.695300 6.055137 31 C 4.845984 4.735302 5.331353 12.482858 5.328952 32 H 2.100625 2.150666 6.334748 9.547846 1.081667 33 H 3.230929 2.150416 6.103827 12.181902 3.146738 34 H 3.243115 4.991783 1.871850 8.084175 4.357739 35 H 5.084459 6.085138 3.317763 10.924886 6.118960 36 H 6.860087 8.892983 3.349006 7.722099 8.169906 37 H 6.823495 9.041539 4.066001 5.637485 8.039296 38 H 7.994585 10.235012 5.828119 3.490094 9.041250 39 H 6.579996 8.606347 4.881070 3.490951 7.420901 40 H 5.109780 7.162052 2.511455 5.648263 6.180124 41 H 4.072174 4.329047 4.902320 10.586734 4.387525 42 H 6.987801 5.959478 8.262294 14.807522 6.901789 43 H 6.627951 5.917276 7.425745 14.614049 6.839214 44 H 3.262680 3.967534 4.052628 10.891568 4.125050 45 H 2.527359 4.201095 2.745522 9.134495 3.762621 46 H 5.591148 6.853134 2.959125 9.580186 6.575816 47 H 6.617722 7.836890 3.472847 10.541527 7.685004 48 H 6.028954 6.810025 4.157514 11.270936 6.880139 11 12 13 14 15 11 C 0.000000 12 C 2.515770 0.000000 13 C 3.324622 1.554222 0.000000 14 C 4.741729 2.544915 1.562861 0.000000 15 C 5.811140 3.913760 2.553551 1.532996 0.000000 16 C 5.413854 2.953154 2.505731 1.501884 2.481028 17 C 7.162726 4.732634 4.781301 3.914689 4.691840 18 C 6.619510 4.331705 4.226563 3.661955 4.345264 19 C 10.280831 8.883315 8.850638 8.888963 9.227985 20 C 7.321068 5.299350 5.225550 4.916097 5.463664 21 C 8.295329 6.323309 6.462097 6.129646 6.763730 22 C 9.166616 7.399329 7.522789 7.323875 7.871944 23 C 9.169391 7.597785 7.555066 7.514598 7.902858 24 C 8.297997 6.772615 6.532885 6.569563 6.831067 25 C 7.331710 5.582486 5.284252 5.209775 5.523469 26 C 3.187086 2.502825 1.520208 2.534757 3.001391 27 C 3.557524 3.558762 2.529381 3.631772 3.688130 28 C 4.185421 4.691576 3.804258 4.784195 4.697681 29 C 4.494114 5.048805 4.347020 5.135731 5.138168 30 C 4.200489 4.366725 3.844402 4.425719 4.666245 31 C 3.551854 3.092124 2.557076 3.118734 3.625089 32 H 3.131246 4.454039 5.157534 6.595832 7.552591 33 H 1.080664 2.847596 3.526539 4.801368 5.821347 34 H 4.364769 2.663513 1.921355 2.472137 3.048941 35 H 4.863017 2.745063 2.170144 1.093044 2.158205 36 H 8.081080 5.685930 5.840123 4.953268 5.697658 37 H 8.534797 6.468548 6.753650 6.299214 7.052480 38 H 9.998029 8.253987 8.482703 8.257836 8.857735 39 H 8.554724 7.242258 6.880388 7.045076 7.164531 40 H 6.798248 5.117240 4.578749 4.582195 4.735969 41 H 3.863788 3.802592 2.722958 3.875166 3.838182 42 H 5.318116 6.093952 5.431341 6.189490 6.109502 43 H 4.863855 5.049453 4.694524 5.099558 5.379639 44 H 2.727857 1.090508 2.193505 2.811131 4.225803 45 H 3.309892 1.091115 2.181703 2.753220 4.188195 46 H 5.988431 4.210901 2.772399 2.166508 1.092399 47 H 6.772870 4.711506 3.507575 2.172276 1.092945 48 H 5.768976 4.233586 2.815853 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726415 6.610153 5.692775 0.000000 20 C 3.590448 2.535615 1.466760 4.226117 0.000000 21 C 4.716928 3.032162 2.500745 3.716797 1.403202 22 C 5.971899 4.410160 3.771767 2.451250 2.424116 23 C 6.314501 5.205639 4.263852 1.428933 2.797185 24 C 5.532192 4.942877 3.760028 2.451194 2.424733 25 C 4.148585 3.760436 2.481918 3.717147 1.402993 26 C 3.850545 6.217395 5.715597 10.202030 6.705087 27 C 4.868775 7.214292 6.515892 10.419004 7.308427 28 C 6.129093 8.515550 7.875194 11.751054 8.693010 29 C 6.577134 8.977061 8.523961 12.809238 9.494923 30 C 5.864793 8.201907 7.933823 12.641618 9.044844 31 C 4.514014 6.830176 6.574584 11.406406 7.713088 32 H 6.758731 7.926905 7.031338 8.801008 7.105762 33 H 5.676861 7.564038 7.156357 11.193165 8.008740 34 H 2.412583 4.131548 3.108343 7.020821 3.706415 35 H 2.121051 4.272452 4.332268 9.781109 5.694181 36 H 3.491443 1.081058 2.215521 6.611643 2.942263 37 H 4.824476 2.746886 2.727972 4.584403 2.163214 38 H 6.862375 5.077629 4.648240 2.673125 3.409001 39 H 6.175217 5.882381 4.631248 2.673439 3.409764 40 H 3.766964 4.026877 2.681386 4.593311 2.152999 41 H 4.889194 7.110242 6.236236 9.646779 6.839683 42 H 7.644926 10.048579 9.603925 13.824358 10.567538 43 H 6.510093 8.765731 8.639058 13.542076 9.826074 44 H 3.359270 5.080049 4.953176 9.799764 6.063410 45 H 2.559121 3.872549 3.486212 8.044692 4.415629 46 H 2.756283 4.797755 4.168790 8.517900 5.050189 47 H 2.702931 4.532669 4.420977 9.432966 5.596820 48 H 3.435155 5.726841 5.396879 10.189244 6.502772 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411227 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967969 8.999635 8.949172 7.849390 6.649534 27 C 8.626940 9.520537 9.268550 8.057356 6.989109 28 C 10.013237 10.904839 10.627421 9.395439 8.354290 29 C 10.780180 11.772918 11.622207 10.444004 9.319462 30 C 10.267455 11.363557 11.376839 10.291311 9.073645 31 C 8.911893 10.034646 10.110747 9.076583 7.823976 32 H 7.865423 8.297466 8.021034 7.270893 6.783141 33 H 9.012753 9.970618 10.030411 9.139888 8.091200 34 H 5.029798 5.920521 5.767946 4.661180 3.470794 35 H 6.797955 8.064100 8.383657 7.524503 6.151330 36 H 2.940046 4.261538 5.278859 5.290427 4.290534 37 H 1.085433 2.135516 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144950 1.084695 41 H 8.174244 8.951511 8.567811 7.305557 6.341036 42 H 11.858745 12.839022 12.658806 11.460792 10.359805 43 H 11.003312 12.152294 12.248382 11.207904 9.956667 44 H 7.008973 8.164312 8.484993 7.726785 6.498043 45 H 5.334371 6.431905 6.740065 6.042510 4.861867 46 H 6.414693 7.393625 7.255637 6.089187 4.861865 47 H 6.811107 7.960427 8.092333 7.110060 5.798240 48 H 7.818068 8.910432 8.888889 7.764417 6.488259 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789203 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507266 5.412176 6.187481 6.972783 7.047322 33 H 3.029416 3.508811 3.876258 3.858911 3.416966 34 H 3.192587 3.612348 4.998957 5.878807 5.632094 35 H 2.761868 4.048084 5.009127 5.062326 4.101985 36 H 7.271814 8.289961 9.586953 10.019029 9.199575 37 H 8.272352 9.073370 10.446755 11.099619 10.461936 38 H 9.975251 10.539577 11.924868 12.764228 12.310572 39 H 8.075260 8.096827 9.378979 10.520025 10.510161 40 H 5.840303 6.067389 7.410412 8.422136 8.265143 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383488 2.165421 1.084906 44 H 2.739431 3.977596 4.907966 4.960374 4.030948 45 H 3.453173 4.465094 5.683941 6.108618 5.413811 46 H 3.330034 3.685495 4.786084 5.491237 5.257726 47 H 4.009207 4.748960 5.679615 6.002468 5.433547 48 H 2.665092 3.207630 3.966947 4.283536 3.885936 31 32 33 34 35 31 C 0.000000 32 H 6.363698 0.000000 33 H 2.966030 4.162851 0.000000 34 H 4.428286 4.985638 4.936326 0.000000 35 H 2.822196 7.099959 4.713775 3.478328 0.000000 36 H 7.829354 8.732005 8.488215 5.171440 5.219358 37 H 9.082483 8.325781 9.186836 5.558676 6.815438 38 H 10.966869 9.046357 10.806815 6.942779 8.936763 39 H 9.374294 7.324024 9.421193 4.961541 8.060671 40 H 7.073782 6.435851 7.515858 2.703060 5.604246 41 H 3.371248 5.057570 4.094093 3.176228 4.531430 42 H 3.392062 7.729873 4.620960 6.934221 6.071512 43 H 2.137773 7.851766 3.940315 6.552803 4.572824 44 H 2.797360 5.163324 2.684241 3.641853 2.564908 45 H 4.096420 4.613600 3.793022 2.552825 3.055644 46 H 4.260105 7.310222 6.158674 2.615570 3.063796 47 H 4.433334 8.529888 6.745868 3.862378 2.517328 48 H 3.079620 7.764983 5.621538 3.717256 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324856 0.000000 38 H 4.726966 2.462525 0.000000 39 H 6.304203 4.963924 4.307898 0.000000 40 H 4.757353 4.302272 4.962781 2.477742 0.000000 41 H 8.185446 8.731982 9.991565 7.243213 5.377452 42 H 11.087162 12.184142 13.834815 11.494579 9.442854 43 H 9.714938 11.114591 13.068605 11.478526 9.188244 44 H 5.965958 7.011561 8.965267 8.253417 6.074701 45 H 4.771305 5.428302 7.243953 6.627398 4.575236 46 H 5.813993 6.860850 8.424721 6.308639 3.967729 47 H 5.432695 7.011849 8.900475 7.515343 5.116991 48 H 6.732080 8.111634 9.907423 8.018031 5.634595 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465625 5.956988 4.509845 0.000000 45 H 4.539652 7.164245 6.067676 1.773165 0.000000 46 H 3.523845 6.455151 6.092755 4.758789 4.400553 47 H 4.916983 6.925714 6.014405 4.911372 4.844930 48 H 3.563092 5.188420 4.586176 4.420196 4.745674 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327058 0.0737500 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8660536728 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8116471845 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= 0.000020 0.000003 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 102. 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 4.22D-15 for 102. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2949 892. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000206 -0.000002986 -0.000001907 2 9 -0.000000505 -0.000001604 -0.000000813 3 9 0.000002023 0.000002641 0.000001351 4 8 0.000000621 0.000000633 0.000000619 5 7 -0.000001949 0.000000411 0.000000875 6 7 -0.000002471 0.000001626 0.000001383 7 7 -0.000002740 0.000002190 0.000002039 8 7 0.000000565 -0.000000881 -0.000000641 9 7 0.000000171 0.000001964 0.000001273 10 6 -0.000002670 0.000002285 0.000001734 11 6 -0.000002310 0.000001223 0.000001096 12 6 -0.000001421 -0.000000263 0.000000041 13 6 0.000000089 -0.000000250 -0.000000090 14 6 0.000000779 -0.000001282 -0.000000991 15 6 0.000002307 -0.000001253 -0.000001243 16 6 0.000000377 -0.000001527 -0.000001052 17 6 -0.000000305 -0.000002584 -0.000001479 18 6 -0.000000045 -0.000001374 -0.000000975 19 6 0.000000038 0.000001403 0.000000837 20 6 0.000000026 -0.000000683 -0.000000480 21 6 -0.000000678 -0.000001098 -0.000000449 22 6 -0.000000823 -0.000000307 -0.000000091 23 6 0.000000197 0.000000664 0.000000378 24 6 0.000000835 0.000001090 0.000000539 25 6 0.000000784 0.000000435 0.000000123 26 6 0.000000438 0.000000203 -0.000000052 27 6 0.000001110 0.000001283 0.000000612 28 6 0.000001666 0.000001544 0.000000602 29 6 0.000001053 0.000000867 0.000000397 30 6 0.000000389 -0.000000199 -0.000000222 31 6 0.000000255 -0.000000596 -0.000000390 32 1 -0.000003043 0.000003036 0.000002490 33 1 -0.000002331 0.000000688 0.000000809 34 1 0.000000493 0.000000560 0.000000070 35 1 0.000000371 -0.000001963 -0.000001334 36 1 -0.000000744 -0.000003132 -0.000001900 37 1 -0.000001294 -0.000001903 -0.000000971 38 1 -0.000001239 -0.000000688 -0.000000209 39 1 0.000001380 0.000001941 0.000000971 40 1 0.000001340 0.000000698 0.000000226 41 1 0.000001454 0.000001856 0.000000892 42 1 0.000001379 0.000001146 0.000000453 43 1 0.000000176 -0.000000818 -0.000000552 44 1 -0.000001841 -0.000001009 -0.000000307 45 1 -0.000001717 -0.000000703 -0.000000137 46 1 0.000002695 -0.000000424 -0.000000758 47 1 0.000002732 -0.000001903 -0.000001703 48 1 0.000002591 -0.000000961 -0.000001067 ------------------------------------------------------------------- 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 0.000000314 RMS 0.000000055 Search for a local minimum. Step number 128 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 128 DE= 4.59D-11 DEPred=-1.05D-11 R=-4.39D+00 Trust test=-4.39D+00 RLast= 7.58D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-3.78394602D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.39759559D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002102 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 -0.00000 0.00000 -0.00000 -0.00000 3.27922 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R4 2.54429 -0.00000 0.00000 -0.00000 -0.00000 2.54428 R5 2.65515 -0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.84976 -0.00000 0.00000 -0.00000 -0.00000 1.84976 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54119 0.00000 0.00000 0.00000 0.00000 2.54119 R9 2.72580 -0.00000 0.00000 0.00000 0.00000 2.72580 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49830 0.00000 0.00000 0.00000 0.00000 2.49830 R13 2.46475 0.00000 0.00000 0.00000 0.00000 2.46475 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06076 0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 -0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70029 -0.00000 0.00000 -0.00000 -0.00000 2.70029 R33 2.65167 0.00000 0.00000 0.00000 0.00000 2.65167 R34 2.65127 0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65140 0.00000 0.00000 0.00000 0.00000 2.65140 R38 2.05055 0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64971 0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 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 1.56443 -0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85047 -0.00000 0.00000 -0.00000 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0.00000 2.09348 A59 2.09722 0.00000 0.00000 -0.00000 -0.00000 2.09722 A60 2.08824 -0.00000 0.00000 -0.00000 -0.00000 2.08824 A61 2.09302 0.00000 0.00000 0.00000 0.00000 2.09302 A62 2.10192 -0.00000 0.00000 -0.00000 -0.00000 2.10192 A63 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A64 2.08254 0.00000 0.00000 0.00000 0.00000 2.08254 A65 2.09345 -0.00000 0.00000 -0.00000 -0.00000 2.09345 A66 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A67 2.13671 -0.00000 0.00000 -0.00000 -0.00000 2.13671 A68 2.04572 0.00000 0.00000 0.00000 0.00000 2.04572 A69 2.09382 -0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08747 0.00000 0.00000 0.00000 0.00000 2.08747 A71 2.10189 -0.00000 0.00000 -0.00000 -0.00000 2.10189 A72 2.07048 0.00000 0.00000 0.00000 0.00000 2.07048 A73 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A74 2.13573 -0.00000 0.00000 -0.00000 -0.00000 2.13573 A75 2.06327 0.00000 0.00000 0.00000 0.00000 2.06327 A76 2.10042 -0.00000 0.00000 -0.00000 -0.00000 2.10042 A77 2.11950 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.03241 D103 0.00100 -0.00000 0.00000 -0.00000 -0.00000 0.00100 D104 3.13693 -0.00000 0.00000 0.00000 0.00000 3.13693 D105 -0.02773 0.00000 0.00000 0.00000 0.00000 -0.02773 D106 3.10240 0.00000 0.00000 0.00000 0.00000 3.10241 D107 -3.13141 0.00000 0.00000 -0.00000 -0.00000 -3.13141 D108 -0.00128 0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.13922 0.00000 0.00000 0.00000 0.00000 3.13922 D110 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D111 0.00334 0.00000 0.00000 0.00000 0.00000 0.00334 D112 -3.13584 -0.00000 0.00000 -0.00000 -0.00000 -3.13584 D113 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D114 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D115 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 D116 3.14016 -0.00000 0.00000 -0.00000 -0.00000 3.14016 D117 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D120 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D121 3.13079 -0.00000 0.00000 0.00000 0.00000 3.13079 D122 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.068796D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995441 7.984301 6.706313 2 9 0 -2.014304 10.796741 2.824213 3 9 0 2.463722 9.476348 0.054264 4 8 0 1.049215 8.394199 4.507365 5 7 0 1.083040 11.160033 5.095515 6 7 0 2.108687 10.875574 5.924567 7 7 0 2.700879 12.490031 4.453940 8 7 0 -0.529429 7.361502 6.476603 9 7 0 3.814988 4.264235 11.912594 10 6 0 3.051103 11.699981 5.501687 11 6 0 1.454087 12.114984 4.224473 12 6 0 -0.144469 10.404112 5.144603 13 6 0 -0.084090 9.167664 4.204839 14 6 0 -1.387653 8.322021 4.372603 15 6 0 -1.376627 7.099756 3.447387 16 6 0 -1.519681 7.874241 5.800089 17 6 0 -2.201414 7.296721 8.061958 18 6 0 -0.888167 7.035723 7.764633 19 6 0 3.016088 4.736458 11.211060 20 6 0 0.111764 6.450627 8.664182 21 6 0 -0.089863 6.417291 10.052422 22 6 0 0.857262 5.852837 10.892010 23 6 0 2.034530 5.316023 10.349379 24 6 0 2.251861 5.351051 8.964600 25 6 0 1.295156 5.914813 8.134203 26 6 0 0.062854 9.644521 2.768856 27 6 0 1.203642 9.323506 2.033380 28 6 0 1.350559 9.800487 0.738760 29 6 0 0.394166 10.599681 0.128421 30 6 0 -0.749353 10.926287 0.851617 31 6 0 -0.894020 10.448223 2.145029 32 1 0 4.024359 11.736125 5.972292 33 1 0 0.792817 12.501727 3.462249 34 1 0 0.850015 7.941970 5.352324 35 1 0 -2.242498 8.956746 4.125402 36 1 0 -2.739547 7.104414 8.979627 37 1 0 -0.985690 6.851841 10.484653 38 1 0 0.697474 5.832388 11.965092 39 1 0 3.163833 4.934672 8.549075 40 1 0 1.454574 5.937075 7.061518 41 1 0 1.972601 8.706126 2.481032 42 1 0 0.543373 10.955652 -0.885235 43 1 0 -1.529831 11.547840 0.425534 44 1 0 -0.974923 11.057097 4.874115 45 1 0 -0.276432 10.078955 6.177750 46 1 0 -0.498371 6.482905 3.651088 47 1 0 -2.273729 6.494760 3.601390 48 1 0 -1.346474 7.412750 2.400484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893173 0.000000 3 F 8.733751 5.428514 0.000000 4 O 4.621972 4.241503 4.796038 0.000000 5 N 5.414235 3.858021 5.491383 2.827879 0.000000 6 N 5.917998 5.159211 6.045191 3.047649 1.349147 7 N 7.604133 5.268414 5.338134 4.416637 2.190415 8 N 2.553793 5.229309 7.394455 2.726991 4.351585 9 N 9.344848 12.619546 13.023518 8.918718 10.074132 10 C 7.198478 5.800263 5.913034 3.990542 2.080815 11 C 6.558991 3.965883 5.037103 3.753423 1.344738 12 C 4.052464 3.005770 5.794390 2.422953 1.442429 13 C 4.016675 2.878496 4.879949 1.405044 2.474879 14 C 2.853986 2.985706 5.900306 2.441658 3.831610 15 C 3.744807 3.802982 5.648871 2.946837 5.025150 16 C 1.735287 4.200178 7.172778 2.922451 4.250530 17 C 1.714940 6.302311 9.520369 4.940261 5.874742 18 C 2.541740 6.310403 8.754518 4.026003 5.293371 19 C 8.184114 11.505263 12.134487 7.885886 9.077383 20 C 3.979965 7.583805 9.424297 4.683525 5.988093 21 C 4.700463 8.667760 10.762982 5.996109 6.959902 22 C 6.075073 9.888247 11.539813 6.874522 7.862357 23 C 6.759603 10.151819 11.112241 6.676462 7.915862 24 C 6.290313 9.249867 9.821254 5.529381 7.076738 25 C 4.973014 7.936103 8.907047 4.400204 6.065554 26 C 5.254814 2.375976 3.627872 2.357674 2.958191 27 C 6.423556 3.626432 2.351183 2.647274 3.572680 28 C 7.602495 4.082149 1.346378 4.033713 4.571787 29 C 7.848459 3.620339 2.355936 4.946553 5.045846 30 C 6.926590 2.346917 3.614131 4.796958 4.628495 31 C 5.593943 1.355652 4.073115 3.684536 3.622265 32 H 7.993282 6.874467 6.524203 4.708074 3.122816 33 H 6.729189 3.345742 4.853782 4.246150 2.133525 34 H 4.077083 4.769212 5.746982 0.978850 3.236693 35 H 2.858963 2.265115 6.244410 3.361210 4.105459 36 H 2.451049 7.214456 10.600103 6.001616 6.793125 37 H 4.426897 8.677708 11.295110 6.499822 7.202984 38 H 6.776659 10.749614 12.580378 7.893307 8.701928 39 H 7.115663 9.692832 9.658095 5.724977 7.417000 40 H 4.911206 7.321491 7.914951 3.567279 5.593076 41 H 6.561666 4.514848 2.592999 2.248548 3.694387 42 H 8.887279 4.508544 2.599758 5.991415 6.008526 43 H 7.368514 2.559790 4.514131 5.766998 5.365278 44 H 4.108712 2.313049 6.128133 3.364916 2.072396 45 H 3.472745 3.844687 6.735625 2.717706 2.046491 46 H 4.221842 4.646607 5.538216 2.604089 5.144196 47 H 3.518543 4.379308 6.626870 3.933270 5.938440 48 H 4.646066 3.475189 4.927553 3.337892 5.216116 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428668 6.389668 0.000000 9 N 9.081725 11.159591 7.616891 0.000000 10 C 1.321598 1.358164 5.709034 9.847515 0.000000 11 C 2.203397 1.322046 5.621567 11.239008 2.086615 12 C 2.430500 3.595007 3.343635 9.958970 3.466765 13 C 3.268439 4.342376 2.936232 9.932569 4.233660 14 C 4.599306 5.839093 2.466974 10.019210 5.691045 15 C 5.704440 6.833320 3.156328 10.327284 6.707235 16 C 4.710472 6.397715 1.304290 8.879952 5.968031 17 C 5.996132 8.001296 2.305012 7.760184 7.316599 18 C 5.206863 7.320615 1.376171 6.856121 6.511073 19 C 8.152247 10.289603 6.471216 1.163350 9.004933 20 C 5.574347 7.804105 2.454857 5.389468 6.796823 21 C 6.461354 8.718338 3.724411 4.831537 7.647331 22 C 7.174220 9.428680 4.867731 3.509043 8.249703 23 C 7.105847 9.309490 5.075063 2.592283 8.080127 24 C 6.307349 8.456518 4.238822 3.509303 7.275951 25 C 5.491217 7.665108 2.858261 4.832204 6.594062 26 C 3.957200 4.230320 4.394356 11.253174 4.541245 27 C 4.285949 4.257664 5.157056 11.402378 4.592374 28 C 5.350062 4.781168 6.511977 12.711336 5.402351 29 C 6.050703 5.253995 7.185975 13.809657 6.094420 30 C 5.822867 5.227439 6.663071 13.695304 6.055181 31 C 4.846008 4.735330 5.331351 12.482860 5.328982 32 H 2.100625 2.150666 6.334717 9.547783 1.081667 33 H 3.230928 2.150416 6.103817 12.181877 3.146738 34 H 3.243108 4.991758 1.871847 8.084178 4.357722 35 H 5.084457 6.085147 3.317764 10.924887 6.118963 36 H 6.860059 8.892972 3.349007 7.722100 8.169879 37 H 6.823488 9.041542 4.066005 5.637484 8.039286 38 H 7.994572 10.235001 5.828121 3.490093 9.041229 39 H 6.579946 8.606271 4.881069 3.490952 7.420828 40 H 5.109726 7.161981 2.511452 5.648263 6.180054 41 H 4.072218 4.329052 4.902322 10.586744 4.387561 42 H 6.987849 5.959526 8.262293 14.807531 6.901849 43 H 6.627980 5.917321 7.425743 14.614052 6.839257 44 H 3.262675 3.967539 4.052635 10.891575 4.125049 45 H 2.527350 4.201093 2.745518 9.134502 3.762615 46 H 5.591154 6.853125 2.959127 9.580190 6.575816 47 H 6.617723 7.836889 3.472848 10.541529 7.685004 48 H 6.028968 6.810032 4.157516 11.270940 6.880153 11 12 13 14 15 11 C 0.000000 12 C 2.515771 0.000000 13 C 3.324616 1.554222 0.000000 14 C 4.741729 2.544915 1.562860 0.000000 15 C 5.811137 3.913761 2.553552 1.532997 0.000000 16 C 5.413849 2.953154 2.505731 1.501884 2.481028 17 C 7.162725 4.732638 4.781303 3.914689 4.691837 18 C 6.619499 4.331707 4.226564 3.661955 4.345263 19 C 10.280802 8.883317 8.850640 8.888965 9.227988 20 C 7.321051 5.299352 5.225551 4.916097 5.463664 21 C 8.295329 6.323323 6.462106 6.129649 6.763728 22 C 9.166610 7.399341 7.522797 7.323877 7.871943 23 C 9.169365 7.597787 7.555069 7.514600 7.902860 24 C 8.297953 6.772606 6.532880 6.569563 6.831071 25 C 7.331668 5.582475 5.284247 5.209774 5.523474 26 C 3.187089 2.502826 1.520208 2.534755 3.001390 27 C 3.557521 3.558767 2.529382 3.631769 3.688125 28 C 4.185428 4.691580 3.804259 4.784191 4.697675 29 C 4.494131 5.048808 4.347020 5.135727 5.138162 30 C 4.200512 4.366724 3.844401 4.425717 4.666243 31 C 3.551871 3.092122 2.557075 3.118733 3.625089 32 H 3.131246 4.454038 5.157542 6.595831 7.552596 33 H 1.080664 2.847597 3.526525 4.801368 5.821339 34 H 4.364745 2.663511 1.921354 2.472135 3.048942 35 H 4.863026 2.745062 2.170143 1.093044 2.158205 36 H 8.081081 5.685934 5.840125 4.953267 5.697654 37 H 8.534814 6.468571 6.753665 6.299219 7.052476 38 H 9.998033 8.254005 8.482714 8.257840 8.857733 39 H 8.554665 7.242241 6.880379 7.045075 7.164537 40 H 6.798190 5.117218 4.578735 4.582193 4.735977 41 H 3.863775 3.802598 2.722959 3.875163 3.838176 42 H 5.318136 6.093954 5.431341 6.189486 6.109496 43 H 4.863883 5.049451 4.694523 5.099556 5.379638 44 H 2.727865 1.090508 2.193506 2.811138 4.225809 45 H 3.309894 1.091115 2.181702 2.753213 4.188190 46 H 5.988420 4.210902 2.772400 2.166508 1.092399 47 H 6.772869 4.711506 3.507575 2.172276 1.092945 48 H 5.768976 4.233587 2.815854 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726416 6.610153 5.692775 0.000000 20 C 3.590448 2.535615 1.466761 4.226117 0.000000 21 C 4.716929 3.032160 2.500745 3.716796 1.403202 22 C 5.971900 4.410158 3.771767 2.451249 2.424116 23 C 6.314502 5.205639 4.263852 1.428932 2.797185 24 C 5.532192 4.942879 3.760028 2.451194 2.424734 25 C 4.148585 3.760438 2.481919 3.717147 1.402993 26 C 3.850544 6.217396 5.715598 10.202034 6.705089 27 C 4.868773 7.214293 6.515894 10.419011 7.308431 28 C 6.129091 8.515550 7.875195 11.751062 8.693014 29 C 6.577131 8.977059 8.523960 12.809245 9.494925 30 C 5.864790 8.201905 7.933823 12.641621 9.044845 31 C 4.514012 6.830175 6.574583 11.406408 7.713088 32 H 6.758712 7.926870 7.031299 8.800946 7.105713 33 H 5.676862 7.564048 7.156354 11.193141 8.008729 34 H 2.412580 4.131547 3.108342 7.020824 3.706416 35 H 2.121051 4.272452 4.332268 9.781110 5.694182 36 H 3.491442 1.081058 2.215522 6.611645 2.942264 37 H 4.824478 2.746881 2.727973 4.584403 2.163215 38 H 6.862376 5.077626 4.648240 2.673125 3.409001 39 H 6.175216 5.882383 4.631249 2.673440 3.409764 40 H 3.766964 4.026881 2.681387 4.593311 2.152999 41 H 4.889193 7.110243 6.236239 9.646789 6.839688 42 H 7.644923 10.048577 9.603924 13.824365 10.567540 43 H 6.510090 8.765729 8.639057 13.542078 9.826074 44 H 3.359280 5.080064 4.953187 9.799771 6.063420 45 H 2.559113 3.872547 3.486212 8.044699 4.415632 46 H 2.756284 4.797753 4.168789 8.517904 5.050190 47 H 2.702931 4.532664 4.420975 9.432968 5.596819 48 H 3.435156 5.726838 5.396878 10.189247 6.502773 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967978 8.999644 8.949175 7.849387 6.649529 27 C 8.626951 9.520548 9.268556 8.057355 6.989106 28 C 10.013248 10.904850 10.627428 9.395439 8.354287 29 C 10.780189 11.772928 11.622212 10.444003 9.319459 30 C 10.267462 11.363564 11.376842 10.291308 9.073640 31 C 8.911900 10.034652 10.110749 9.076578 7.823970 32 H 7.865385 8.297422 8.020973 7.270820 6.783073 33 H 9.012762 9.970619 10.030391 9.139849 8.091164 34 H 5.029805 5.920528 5.767948 4.661177 3.470787 35 H 6.797958 8.064102 8.383658 7.524502 6.151328 36 H 2.940043 4.261536 5.278861 5.290431 4.290538 37 H 1.085433 2.135515 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144949 1.084694 41 H 8.174257 8.951524 8.567819 7.305557 6.341033 42 H 11.858755 12.839032 12.658812 11.460791 10.359802 43 H 11.003318 12.152300 12.248383 11.207900 9.956662 44 H 7.008994 8.164330 8.485001 7.726782 6.498039 45 H 5.334387 6.431919 6.740071 6.042506 4.861859 46 H 6.414691 7.393624 7.255639 6.089193 4.861871 47 H 6.811101 7.960422 8.092334 7.110067 5.798248 48 H 7.818067 8.910432 8.888891 7.764421 6.488264 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507298 5.412227 6.187548 6.972849 7.047373 33 H 3.029400 3.508779 3.876230 3.858900 3.416971 34 H 3.192587 3.612352 4.998960 5.878808 5.632094 35 H 2.761866 4.048080 5.009122 5.062321 4.101980 36 H 7.271814 8.289961 9.586953 10.019027 9.199572 37 H 8.272366 9.073386 10.446770 11.099633 10.461948 38 H 9.975263 10.539593 11.924884 12.764241 12.310582 39 H 8.075251 8.096820 9.378974 10.520019 10.510154 40 H 5.840291 6.067377 7.410402 8.422125 8.265132 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383489 2.165420 1.084906 44 H 2.739428 3.977594 4.907962 4.960368 4.030941 45 H 3.453173 4.465100 5.683947 6.108619 5.413807 46 H 3.330034 3.685491 4.786078 5.491233 5.257725 47 H 4.009206 4.748954 5.679608 6.002462 5.433544 48 H 2.665091 3.207624 3.966939 4.283530 3.885934 31 32 33 34 35 31 C 0.000000 32 H 6.363732 0.000000 33 H 2.966035 4.162851 0.000000 34 H 4.428285 4.985623 4.936298 0.000000 35 H 2.822193 7.099961 4.713788 3.478325 0.000000 36 H 7.829353 8.731967 8.488230 5.171439 5.219358 37 H 9.082495 8.325757 9.186864 5.558687 6.815443 38 H 10.966879 9.046321 10.806827 6.942788 8.936767 39 H 9.374285 7.323939 9.421138 4.961533 8.060669 40 H 7.073770 6.435774 7.515805 2.703043 5.604243 41 H 3.371248 5.057618 4.094052 3.176233 4.531426 42 H 3.392061 7.729947 4.620951 6.934223 6.071506 43 H 2.137773 7.851815 3.940334 6.552803 4.572820 44 H 2.797353 5.163322 2.684255 3.641854 2.564915 45 H 4.096414 4.613592 3.793028 2.552825 3.055634 46 H 4.260106 7.310225 6.158656 2.615572 3.063796 47 H 4.433334 8.529888 6.745866 3.862378 2.517328 48 H 3.079622 7.765001 5.621530 3.717257 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324846 0.000000 38 H 4.726962 2.462525 0.000000 39 H 6.304209 4.963924 4.307899 0.000000 40 H 4.757360 4.302272 4.962781 2.477741 0.000000 41 H 8.185448 8.732000 9.991583 7.243207 5.377440 42 H 11.087160 12.184156 13.834829 11.494574 9.442844 43 H 9.714935 11.114602 13.068614 11.478518 9.188234 44 H 5.965973 7.011593 8.965291 8.253406 6.074687 45 H 4.771305 5.428327 7.243974 6.627387 4.575216 46 H 5.813990 6.860846 8.424719 6.308648 3.967740 47 H 5.432688 7.011838 8.900467 7.515354 5.117006 48 H 6.732076 8.111633 9.907422 8.018037 5.634602 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465625 5.956982 4.509837 0.000000 45 H 4.539662 7.164247 6.067670 1.773165 0.000000 46 H 3.523839 6.455147 6.092756 4.758795 4.400551 47 H 4.916976 6.925707 6.014404 4.911379 4.844923 48 H 3.563084 5.188413 4.586176 4.420200 4.745669 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327057 0.0737501 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8659568865 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8115504421 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= -0.000020 -0.000002 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1895. 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 1132. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3619 723. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000227 -0.000003045 -0.000001856 2 9 -0.000000515 -0.000001577 -0.000001043 3 9 0.000002203 0.000002616 0.000001241 4 8 0.000000628 0.000000878 0.000000102 5 7 -0.000002139 0.000000978 0.000000743 6 7 -0.000002022 0.000001238 0.000001246 7 7 -0.000002907 0.000002142 0.000001733 8 7 0.000000309 -0.000000896 -0.000000648 9 7 0.000000084 0.000001982 0.000001196 10 6 -0.000002766 0.000002311 0.000002163 11 6 -0.000002443 0.000001037 0.000001195 12 6 -0.000001427 -0.000000448 0.000000020 13 6 0.000000170 -0.000000077 -0.000000164 14 6 0.000000737 -0.000001311 -0.000000931 15 6 0.000002284 -0.000001040 -0.000001039 16 6 0.000000358 -0.000001725 -0.000001151 17 6 -0.000000425 -0.000002511 -0.000001636 18 6 0.000000078 -0.000001401 -0.000000797 19 6 0.000000174 0.000001400 0.000000909 20 6 0.000000029 -0.000000669 -0.000000393 21 6 -0.000000711 -0.000001019 -0.000000649 22 6 -0.000000517 -0.000000455 -0.000000155 23 6 -0.000000036 0.000000734 0.000000486 24 6 0.000000762 0.000001099 0.000000568 25 6 0.000000753 0.000000383 0.000000121 26 6 0.000000581 0.000000147 0.000000105 27 6 0.000001232 0.000001232 0.000000575 28 6 0.000001270 0.000001618 0.000000881 29 6 0.000001187 0.000000852 0.000000301 30 6 0.000000514 -0.000000240 -0.000000219 31 6 0.000000068 -0.000000478 -0.000000360 32 1 -0.000002964 0.000003071 0.000002476 33 1 -0.000002262 0.000000697 0.000000895 34 1 0.000000610 0.000000347 0.000000308 35 1 0.000000337 -0.000002010 -0.000001318 36 1 -0.000000651 -0.000003155 -0.000001855 37 1 -0.000001299 -0.000001865 -0.000000965 38 1 -0.000001225 -0.000000673 -0.000000216 39 1 0.000001373 0.000001922 0.000000996 40 1 0.000001320 0.000000716 0.000000199 41 1 0.000001458 0.000001828 0.000000936 42 1 0.000001352 0.000001137 0.000000513 43 1 0.000000133 -0.000000816 -0.000000544 44 1 -0.000001822 -0.000001038 -0.000000333 45 1 -0.000001697 -0.000000552 -0.000000051 46 1 0.000002725 -0.000000440 -0.000000763 47 1 0.000002721 -0.000001959 -0.000001734 48 1 0.000002602 -0.000000963 -0.000001088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003155 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000350 RMS 0.000000057 Search for a local minimum. Step number 129 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 129 DE= -5.46D-12 DEPred=-1.07D-11 R= 5.11D-01 Trust test= 5.11D-01 RLast= 7.62D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-4.13929547D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.39759524D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002121 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 0.00000 0.00000 0.00000 0.00000 3.27922 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R4 2.54428 0.00000 0.00000 0.00000 0.00000 2.54429 R5 2.65515 0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.84976 0.00000 0.00000 0.00000 0.00000 1.84976 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54119 -0.00000 0.00000 -0.00000 -0.00000 2.54119 R9 2.72580 0.00000 0.00000 -0.00000 -0.00000 2.72580 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49830 -0.00000 0.00000 -0.00000 -0.00000 2.49830 R13 2.46475 -0.00000 0.00000 -0.00000 -0.00000 2.46475 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06076 -0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70029 0.00000 0.00000 0.00000 0.00000 2.70029 R33 2.65167 -0.00000 0.00000 -0.00000 -0.00000 2.65167 R34 2.65127 -0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65140 -0.00000 0.00000 -0.00000 -0.00000 2.65140 R38 2.05055 -0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64971 -0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 -0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 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 1.56443 0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85047 0.00000 0.00000 0.00000 0.00000 1.85047 A3 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11243 0.00000 0.00000 0.00000 0.00000 2.11243 A5 2.25108 -0.00000 0.00000 -0.00000 -0.00000 2.25108 A6 1.78642 -0.00000 0.00000 -0.00000 -0.00000 1.78642 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96125 0.00000 0.00000 0.00000 0.00000 1.96125 A9 2.01067 -0.00000 0.00000 0.00000 0.00000 2.01067 A10 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15103 -0.00000 0.00000 -0.00000 -0.00000 2.15103 A12 1.92756 0.00000 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 1.94258 -0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90267 -0.00000 0.00000 -0.00000 -0.00000 1.90267 A17 1.86640 0.00000 0.00000 0.00000 0.00000 1.86640 A18 1.93475 0.00000 0.00000 -0.00000 -0.00000 1.93474 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89779 -0.00000 0.00000 -0.00000 -0.00000 1.89779 A21 1.91674 0.00000 0.00000 0.00000 0.00000 1.91674 A22 1.93029 0.00000 0.00000 -0.00000 -0.00000 1.93029 A23 1.87349 -0.00000 0.00000 -0.00000 -0.00000 1.87349 A24 1.91044 -0.00000 0.00000 0.00000 0.00000 1.91044 A25 1.90219 0.00000 0.00000 -0.00000 -0.00000 1.90219 A26 1.93023 0.00000 0.00000 0.00000 0.00000 1.93024 A27 1.93973 -0.00000 0.00000 -0.00000 -0.00000 1.93973 A28 1.91418 0.00000 0.00000 0.00000 0.00000 1.91418 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91405 -0.00000 0.00000 -0.00000 -0.00000 1.91405 A31 1.90935 0.00000 0.00000 -0.00000 -0.00000 1.90935 A32 1.89582 -0.00000 0.00000 0.00000 0.00000 1.89582 A33 1.92139 -0.00000 0.00000 0.00000 0.00000 1.92139 A34 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A35 1.92829 -0.00000 0.00000 0.00000 0.00000 1.92829 A36 1.89764 -0.00000 0.00000 -0.00000 -0.00000 1.89764 A37 1.89452 -0.00000 0.00000 -0.00000 -0.00000 1.89452 A38 1.89240 -0.00000 0.00000 -0.00000 -0.00000 1.89240 A39 1.98203 -0.00000 0.00000 -0.00000 -0.00000 1.98203 A40 2.15581 0.00000 0.00000 0.00000 0.00000 2.15582 A41 2.14534 0.00000 0.00000 -0.00000 -0.00000 2.14534 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10815 0.00000 0.00000 0.00000 0.00000 2.10815 A44 2.24822 -0.00000 0.00000 -0.00000 -0.00000 2.24822 A45 1.99045 -0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08372 0.00000 0.00000 -0.00000 -0.00000 2.08372 A47 2.20894 0.00000 0.00000 0.00000 0.00000 2.20894 A48 2.11562 0.00000 0.00000 0.00000 0.00000 2.11562 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07813 0.00000 0.00000 0.00000 0.00000 2.07813 A51 2.10696 -0.00000 0.00000 -0.00000 -0.00000 2.10696 A52 2.09791 -0.00000 0.00000 -0.00000 -0.00000 2.09791 A53 2.07814 0.00000 0.00000 0.00000 0.00000 2.07814 A54 2.08860 0.00000 0.00000 0.00000 0.00000 2.08860 A55 2.10152 -0.00000 0.00000 -0.00000 -0.00000 2.10152 A56 2.09302 -0.00000 0.00000 0.00000 0.00000 2.09302 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09348 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.103247D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995442 7.984301 6.706316 2 9 0 -2.014303 10.796734 2.824209 3 9 0 2.463744 9.476361 0.054285 4 8 0 1.049215 8.394194 4.507369 5 7 0 1.083033 11.160040 5.095508 6 7 0 2.108702 10.875576 5.924532 7 7 0 2.700847 12.490059 4.453915 8 7 0 -0.529432 7.361495 6.476605 9 7 0 3.814984 4.264223 11.912592 10 6 0 3.051101 11.699997 5.501643 11 6 0 1.454053 12.115006 4.224471 12 6 0 -0.144468 10.404107 5.144609 13 6 0 -0.084089 9.167660 4.204844 14 6 0 -1.387653 8.322018 4.372606 15 6 0 -1.376625 7.099754 3.447388 16 6 0 -1.519683 7.874236 5.800091 17 6 0 -2.201415 7.296721 8.061962 18 6 0 -0.888169 7.035720 7.764636 19 6 0 3.016084 4.736447 11.211059 20 6 0 0.111761 6.450622 8.664184 21 6 0 -0.089855 6.417306 10.052426 22 6 0 0.857270 5.852850 10.892013 23 6 0 2.034526 5.316014 10.349379 24 6 0 2.251846 5.351022 8.964598 25 6 0 1.295142 5.914786 8.134202 26 6 0 0.062859 9.644520 2.768862 27 6 0 1.203652 9.323510 2.033392 28 6 0 1.350576 9.800495 0.738775 29 6 0 0.394185 10.599686 0.128431 30 6 0 -0.749340 10.926287 0.851621 31 6 0 -0.894014 10.448220 2.145031 32 1 0 4.024368 11.736142 5.972225 33 1 0 0.792762 12.501755 3.462268 34 1 0 0.850016 7.941963 5.352327 35 1 0 -2.242498 8.956743 4.125404 36 1 0 -2.739547 7.104416 8.979632 37 1 0 -0.985673 6.851875 10.484659 38 1 0 0.697491 5.832418 11.965097 39 1 0 3.163809 4.934626 8.549071 40 1 0 1.454551 5.937033 7.061515 41 1 0 1.972610 8.706131 2.481047 42 1 0 0.543396 10.955660 -0.885223 43 1 0 -1.529817 11.547838 0.425535 44 1 0 -0.974930 11.057086 4.874127 45 1 0 -0.276420 10.078951 6.177757 46 1 0 -0.498369 6.482903 3.651090 47 1 0 -2.273727 6.494758 3.601388 48 1 0 -1.346470 7.412749 2.400485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893176 0.000000 3 F 8.733755 5.428514 0.000000 4 O 4.621972 4.241505 4.796033 0.000000 5 N 5.414238 3.858014 5.491363 2.827888 0.000000 6 N 5.918018 5.159204 6.045135 3.047641 1.349147 7 N 7.604136 5.268389 5.338103 4.416657 2.190415 8 N 2.553793 5.229312 7.394454 2.726992 4.351599 9 N 9.344848 12.619548 13.023505 8.918715 10.074150 10 C 7.198494 5.800246 5.912973 3.990547 2.080816 11 C 6.558985 3.965862 5.037100 3.753447 1.344738 12 C 4.052461 3.005777 5.794384 2.422954 1.442429 13 C 4.016675 2.878499 4.879948 1.405044 2.474880 14 C 2.853987 2.985707 5.900311 2.441659 3.831611 15 C 3.744810 3.802978 5.648880 2.946835 5.025150 16 C 1.735287 4.200181 7.172781 2.922452 4.250538 17 C 1.714940 6.302314 9.520369 4.940261 5.874749 18 C 2.541740 6.310406 8.754517 4.026003 5.293382 19 C 8.184113 11.505266 12.134475 7.885883 9.077401 20 C 3.979965 7.583808 9.424292 4.683525 5.988108 21 C 4.700463 8.667757 10.762970 5.996101 6.959902 22 C 6.075074 9.888245 11.539798 6.874515 7.862360 23 C 6.759603 10.151822 11.112231 6.676460 7.915879 24 C 6.290311 9.249875 9.821252 5.529386 7.076770 25 C 4.973013 7.936111 8.907048 4.400212 6.065586 26 C 5.254815 2.375976 3.627872 2.357672 2.958181 27 C 6.423557 3.626433 2.351183 2.647270 3.572666 28 C 7.602498 4.082148 1.346378 4.033708 4.571768 29 C 7.848463 3.620339 2.355936 4.946550 5.045825 30 C 6.926594 2.346916 3.614131 4.796956 4.628477 31 C 5.593945 1.355652 4.073115 3.684535 3.622252 32 H 7.993306 6.874448 6.524123 4.708074 3.122816 33 H 6.729170 3.345718 4.853817 4.246182 2.133525 34 H 4.077085 4.769216 5.746977 0.978850 3.236707 35 H 2.858964 2.265116 6.244416 3.361210 4.105456 36 H 2.451050 7.214460 10.600103 6.001615 6.793131 37 H 4.426899 8.677701 11.295092 6.499809 7.202970 38 H 6.776661 10.749610 12.580359 7.893296 8.701923 39 H 7.115661 9.692843 9.658098 5.724988 7.417042 40 H 4.911202 7.321503 7.914960 3.567297 5.593122 41 H 6.561667 4.514848 2.592999 2.248542 3.694376 42 H 8.887284 4.508543 2.599758 5.991411 6.008504 43 H 7.368519 2.559789 4.514131 5.766996 5.365260 44 H 4.108697 2.313059 6.128136 3.364916 2.072394 45 H 3.472753 3.844702 6.735616 2.717703 2.046492 46 H 4.221845 4.646604 5.538223 2.604086 5.144199 47 H 3.518549 4.379305 6.626880 3.933269 5.938442 48 H 4.646069 3.475183 4.927564 3.337889 5.216111 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428691 6.389691 0.000000 9 N 9.081754 11.159639 7.616889 0.000000 10 C 1.321598 1.358164 5.709061 9.847565 0.000000 11 C 2.203397 1.322046 5.621582 11.239039 2.086615 12 C 2.430501 3.595007 3.343636 9.958968 3.466766 13 C 3.268430 4.342377 2.936233 9.932565 4.233655 14 C 4.599308 5.839094 2.466973 10.019208 5.691046 15 C 5.704435 6.833320 3.156326 10.327281 6.707232 16 C 4.710489 6.397725 1.304289 8.879951 5.968047 17 C 5.996159 8.001309 2.305012 7.760184 7.316625 18 C 5.206891 7.320637 1.376171 6.856120 6.511104 19 C 8.152277 10.289649 6.471215 1.163350 9.004982 20 C 5.574378 7.804136 2.454857 5.389467 6.796862 21 C 6.461373 8.718353 3.724409 4.831537 7.647356 22 C 7.174241 9.428703 4.867729 3.509044 8.249734 23 C 7.105878 9.309533 5.075062 2.592283 8.080174 24 C 6.307392 8.456578 4.238823 3.509302 7.276012 25 C 5.491262 7.665164 2.858263 4.832204 6.594120 26 C 3.957173 4.230304 4.394356 11.253170 4.541218 27 C 4.285906 4.257647 5.157055 11.402369 4.592332 28 C 5.350012 4.781135 6.511977 12.711326 5.402296 29 C 6.050658 5.253952 7.185976 13.809649 6.094365 30 C 5.822834 5.227398 6.663073 13.695299 6.055136 31 C 4.845984 4.735301 5.331353 12.482858 5.328951 32 H 2.100625 2.150666 6.334748 9.547847 1.081667 33 H 3.230928 2.150416 6.103827 12.181902 3.146738 34 H 3.243115 4.991784 1.871850 8.084175 4.357740 35 H 5.084459 6.085138 3.317763 10.924886 6.118960 36 H 6.860088 8.892984 3.349006 7.722099 8.169907 37 H 6.823495 9.041539 4.066001 5.637485 8.039296 38 H 7.994585 10.235013 5.828119 3.490094 9.041251 39 H 6.579996 8.606348 4.881070 3.490951 7.420901 40 H 5.109780 7.162052 2.511454 5.648263 6.180124 41 H 4.072173 4.329047 4.902320 10.586733 4.387525 42 H 6.987801 5.959478 8.262294 14.807522 6.901788 43 H 6.627950 5.917276 7.425745 14.614049 6.839213 44 H 3.262680 3.967534 4.052628 10.891568 4.125050 45 H 2.527359 4.201095 2.745522 9.134494 3.762621 46 H 5.591148 6.853133 2.959125 9.580186 6.575816 47 H 6.617722 7.836889 3.472847 10.541527 7.685004 48 H 6.028954 6.810024 4.157514 11.270936 6.880139 11 12 13 14 15 11 C 0.000000 12 C 2.515770 0.000000 13 C 3.324622 1.554222 0.000000 14 C 4.741729 2.544915 1.562861 0.000000 15 C 5.811140 3.913760 2.553551 1.532996 0.000000 16 C 5.413854 2.953154 2.505731 1.501884 2.481028 17 C 7.162727 4.732634 4.781301 3.914689 4.691840 18 C 6.619510 4.331705 4.226563 3.661955 4.345264 19 C 10.280831 8.883315 8.850638 8.888963 9.227985 20 C 7.321069 5.299350 5.225550 4.916097 5.463664 21 C 8.295330 6.323309 6.462097 6.129646 6.763730 22 C 9.166617 7.399329 7.522789 7.323875 7.871944 23 C 9.169391 7.597785 7.555066 7.514598 7.902858 24 C 8.297997 6.772614 6.532884 6.569563 6.831067 25 C 7.331710 5.582486 5.284252 5.209775 5.523469 26 C 3.187086 2.502825 1.520208 2.534757 3.001391 27 C 3.557524 3.558762 2.529381 3.631772 3.688130 28 C 4.185421 4.691576 3.804258 4.784195 4.697681 29 C 4.494113 5.048806 4.347020 5.135731 5.138168 30 C 4.200489 4.366725 3.844402 4.425720 4.666245 31 C 3.551854 3.092125 2.557077 3.118735 3.625089 32 H 3.131246 4.454039 5.157534 6.595832 7.552591 33 H 1.080664 2.847596 3.526539 4.801368 5.821347 34 H 4.364769 2.663513 1.921355 2.472137 3.048941 35 H 4.863016 2.745063 2.170144 1.093044 2.158205 36 H 8.081080 5.685930 5.840123 4.953268 5.697658 37 H 8.534797 6.468548 6.753650 6.299214 7.052480 38 H 9.998030 8.253987 8.482703 8.257836 8.857735 39 H 8.554724 7.242257 6.880388 7.045076 7.164531 40 H 6.798248 5.117240 4.578749 4.582195 4.735969 41 H 3.863788 3.802592 2.722957 3.875165 3.838182 42 H 5.318116 6.093952 5.431341 6.189490 6.109502 43 H 4.863854 5.049453 4.694524 5.099558 5.379639 44 H 2.727857 1.090508 2.193505 2.811131 4.225803 45 H 3.309892 1.091115 2.181703 2.753220 4.188195 46 H 5.988431 4.210901 2.772399 2.166508 1.092399 47 H 6.772870 4.711506 3.507575 2.172276 1.092945 48 H 5.768975 4.233586 2.815853 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726415 6.610153 5.692775 0.000000 20 C 3.590448 2.535615 1.466760 4.226117 0.000000 21 C 4.716928 3.032162 2.500745 3.716797 1.403202 22 C 5.971899 4.410160 3.771767 2.451250 2.424116 23 C 6.314501 5.205639 4.263852 1.428933 2.797185 24 C 5.532191 4.942877 3.760028 2.451194 2.424733 25 C 4.148585 3.760436 2.481918 3.717147 1.402993 26 C 3.850545 6.217395 5.715597 10.202030 6.705087 27 C 4.868775 7.214292 6.515892 10.419003 7.308427 28 C 6.129093 8.515550 7.875194 11.751053 8.693010 29 C 6.577134 8.977061 8.523961 12.809238 9.494923 30 C 5.864793 8.201907 7.933824 12.641618 9.044844 31 C 4.514014 6.830177 6.574584 11.406406 7.713088 32 H 6.758732 7.926906 7.031339 8.801009 7.105763 33 H 5.676861 7.564038 7.156357 11.193165 8.008740 34 H 2.412583 4.131548 3.108343 7.020821 3.706415 35 H 2.121051 4.272452 4.332268 9.781109 5.694181 36 H 3.491443 1.081058 2.215521 6.611644 2.942263 37 H 4.824476 2.746886 2.727972 4.584403 2.163214 38 H 6.862375 5.077629 4.648240 2.673125 3.409001 39 H 6.175217 5.882381 4.631248 2.673439 3.409764 40 H 3.766964 4.026877 2.681386 4.593311 2.152999 41 H 4.889194 7.110241 6.236236 9.646779 6.839683 42 H 7.644926 10.048579 9.603925 13.824357 10.567538 43 H 6.510093 8.765732 8.639058 13.542076 9.826074 44 H 3.359270 5.080049 4.953176 9.799764 6.063410 45 H 2.559121 3.872549 3.486212 8.044692 4.415629 46 H 2.756283 4.797755 4.168790 8.517900 5.050189 47 H 2.702931 4.532669 4.420977 9.432966 5.596820 48 H 3.435155 5.726841 5.396879 10.189244 6.502772 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411227 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967969 8.999635 8.949171 7.849390 6.649534 27 C 8.626939 9.520537 9.268549 8.057356 6.989109 28 C 10.013237 10.904838 10.627421 9.395438 8.354289 29 C 10.780179 11.772918 11.622207 10.444004 9.319462 30 C 10.267455 11.363557 11.376839 10.291311 9.073645 31 C 8.911893 10.034646 10.110747 9.076583 7.823976 32 H 7.865424 8.297466 8.021034 7.270894 6.783141 33 H 9.012753 9.970618 10.030411 9.139888 8.091200 34 H 5.029798 5.920521 5.767946 4.661180 3.470794 35 H 6.797955 8.064100 8.383657 7.524503 6.151329 36 H 2.940046 4.261538 5.278859 5.290427 4.290534 37 H 1.085433 2.135516 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144950 1.084695 41 H 8.174244 8.951510 8.567810 7.305557 6.341035 42 H 11.858745 12.839022 12.658806 11.460792 10.359805 43 H 11.003313 12.152294 12.248382 11.207904 9.956667 44 H 7.008972 8.164311 8.484993 7.726784 6.498042 45 H 5.334371 6.431904 6.740064 6.042510 4.861867 46 H 6.414693 7.393625 7.255637 6.089187 4.861865 47 H 6.811107 7.960427 8.092333 7.110060 5.798240 48 H 7.818068 8.910432 8.888889 7.764417 6.488259 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789203 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507265 5.412175 6.187479 6.972782 7.047321 33 H 3.029416 3.508811 3.876258 3.858911 3.416965 34 H 3.192586 3.612348 4.998957 5.878806 5.632094 35 H 2.761868 4.048084 5.009127 5.062327 4.101985 36 H 7.271814 8.289961 9.586953 10.019029 9.199575 37 H 8.272352 9.073369 10.446754 11.099619 10.461936 38 H 9.975250 10.539577 11.924868 12.764228 12.310572 39 H 8.075259 8.096826 9.378978 10.520024 10.510161 40 H 5.840303 6.067388 7.410412 8.422136 8.265142 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383488 2.165421 1.084906 44 H 2.739432 3.977597 4.907966 4.960374 4.030949 45 H 3.453173 4.465094 5.683941 6.108618 5.413811 46 H 3.330034 3.685495 4.786083 5.491237 5.257725 47 H 4.009207 4.748960 5.679615 6.002468 5.433547 48 H 2.665092 3.207630 3.966947 4.283536 3.885936 31 32 33 34 35 31 C 0.000000 32 H 6.363697 0.000000 33 H 2.966030 4.162851 0.000000 34 H 4.428286 4.985638 4.936326 0.000000 35 H 2.822197 7.099959 4.713774 3.478328 0.000000 36 H 7.829355 8.732006 8.488215 5.171440 5.219358 37 H 9.082483 8.325782 9.186836 5.558676 6.815438 38 H 10.966869 9.046358 10.806815 6.942779 8.936763 39 H 9.374294 7.324024 9.421194 4.961541 8.060671 40 H 7.073782 6.435851 7.515858 2.703060 5.604246 41 H 3.371248 5.057569 4.094093 3.176227 4.531430 42 H 3.392062 7.729872 4.620960 6.934221 6.071513 43 H 2.137773 7.851765 3.940315 6.552803 4.572824 44 H 2.797361 5.163324 2.684241 3.641853 2.564908 45 H 4.096420 4.613600 3.793022 2.552825 3.055645 46 H 4.260105 7.310222 6.158673 2.615570 3.063796 47 H 4.433334 8.529888 6.745868 3.862378 2.517328 48 H 3.079620 7.764983 5.621538 3.717256 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324856 0.000000 38 H 4.726966 2.462525 0.000000 39 H 6.304203 4.963924 4.307898 0.000000 40 H 4.757353 4.302272 4.962781 2.477742 0.000000 41 H 8.185446 8.731982 9.991565 7.243212 5.377451 42 H 11.087162 12.184142 13.834815 11.494579 9.442853 43 H 9.714939 11.114591 13.068605 11.478526 9.188244 44 H 5.965957 7.011561 8.965267 8.253417 6.074700 45 H 4.771306 5.428302 7.243953 6.627397 4.575235 46 H 5.813993 6.860850 8.424721 6.308639 3.967729 47 H 5.432695 7.011849 8.900475 7.515343 5.116991 48 H 6.732080 8.111635 9.907423 8.018031 5.634595 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465625 5.956989 4.509846 0.000000 45 H 4.539651 7.164245 6.067676 1.773165 0.000000 46 H 3.523845 6.455151 6.092755 4.758789 4.400553 47 H 4.916983 6.925715 6.014405 4.911372 4.844931 48 H 3.563092 5.188420 4.586176 4.420196 4.745674 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327058 0.0737500 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8660560358 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8116495466 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= 0.000020 0.000002 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3450. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1646 1456. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2910. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2199 1152. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000204 -0.000002984 -0.000001907 2 9 -0.000000483 -0.000001613 -0.000000797 3 9 0.000002027 0.000002640 0.000001348 4 8 0.000000625 0.000000615 0.000000647 5 7 -0.000001936 0.000000400 0.000000862 6 7 -0.000002472 0.000001638 0.000001395 7 7 -0.000002735 0.000002169 0.000002022 8 7 0.000000566 -0.000000878 -0.000000639 9 7 0.000000172 0.000001964 0.000001271 10 6 -0.000002671 0.000002289 0.000001742 11 6 -0.000002322 0.000001252 0.000001114 12 6 -0.000001425 -0.000000274 0.000000026 13 6 0.000000092 -0.000000256 -0.000000096 14 6 0.000000784 -0.000001278 -0.000000993 15 6 0.000002308 -0.000001253 -0.000001245 16 6 0.000000376 -0.000001525 -0.000001051 17 6 -0.000000304 -0.000002585 -0.000001480 18 6 -0.000000044 -0.000001377 -0.000000975 19 6 0.000000035 0.000001403 0.000000839 20 6 0.000000026 -0.000000682 -0.000000479 21 6 -0.000000677 -0.000001098 -0.000000450 22 6 -0.000000822 -0.000000308 -0.000000092 23 6 0.000000196 0.000000665 0.000000375 24 6 0.000000834 0.000001090 0.000000540 25 6 0.000000785 0.000000435 0.000000125 26 6 0.000000415 0.000000214 -0.000000065 27 6 0.000001119 0.000001286 0.000000603 28 6 0.000001665 0.000001542 0.000000608 29 6 0.000001053 0.000000871 0.000000392 30 6 0.000000390 -0.000000199 -0.000000222 31 6 0.000000241 -0.000000602 -0.000000378 32 1 -0.000003043 0.000003035 0.000002489 33 1 -0.000002330 0.000000689 0.000000811 34 1 0.000000494 0.000000561 0.000000073 35 1 0.000000370 -0.000001955 -0.000001338 36 1 -0.000000745 -0.000003132 -0.000001899 37 1 -0.000001295 -0.000001903 -0.000000970 38 1 -0.000001239 -0.000000688 -0.000000210 39 1 0.000001379 0.000001941 0.000000971 40 1 0.000001340 0.000000697 0.000000226 41 1 0.000001450 0.000001860 0.000000888 42 1 0.000001379 0.000001147 0.000000451 43 1 0.000000176 -0.000000818 -0.000000552 44 1 -0.000001850 -0.000001004 -0.000000317 45 1 -0.000001719 -0.000000706 -0.000000138 46 1 0.000002694 -0.000000423 -0.000000758 47 1 0.000002732 -0.000001903 -0.000001702 48 1 0.000002590 -0.000000961 -0.000001067 ------------------------------------------------------------------- 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 0.000000387 RMS 0.000000061 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= -3.64D-12 DEPred=-1.10D-11 R= 3.30D-01 Trust test= 3.30D-01 RLast= 7.67D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-4.56284147D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.39759559D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002145 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 -0.00000 0.00000 -0.00000 -0.00000 3.27922 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R4 2.54429 -0.00000 0.00000 -0.00000 -0.00000 2.54428 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.84976 -0.00000 0.00000 -0.00000 -0.00000 1.84976 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54119 0.00000 0.00000 0.00000 0.00000 2.54119 R9 2.72580 0.00000 0.00000 0.00000 0.00000 2.72580 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49830 0.00000 0.00000 0.00000 0.00000 2.49830 R13 2.46475 0.00000 0.00000 0.00000 0.00000 2.46475 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 -0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06076 0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 -0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70029 -0.00000 0.00000 -0.00000 -0.00000 2.70029 R33 2.65167 0.00000 0.00000 0.00000 0.00000 2.65167 R34 2.65127 0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65140 0.00000 0.00000 0.00000 0.00000 2.65140 R38 2.05055 0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64971 0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 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 1.56443 -0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85047 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.149471D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995440 7.984301 6.706313 2 9 0 -2.014304 10.796741 2.824214 3 9 0 2.463721 9.476348 0.054264 4 8 0 1.049215 8.394199 4.507365 5 7 0 1.083040 11.160032 5.095515 6 7 0 2.108687 10.875574 5.924568 7 7 0 2.700880 12.490030 4.453941 8 7 0 -0.529429 7.361502 6.476603 9 7 0 3.814988 4.264235 11.912594 10 6 0 3.051103 11.699980 5.501688 11 6 0 1.454088 12.114984 4.224473 12 6 0 -0.144469 10.404112 5.144603 13 6 0 -0.084090 9.167664 4.204839 14 6 0 -1.387653 8.322021 4.372603 15 6 0 -1.376627 7.099756 3.447387 16 6 0 -1.519681 7.874241 5.800089 17 6 0 -2.201414 7.296721 8.061958 18 6 0 -0.888167 7.035724 7.764633 19 6 0 3.016088 4.736458 11.211061 20 6 0 0.111764 6.450627 8.664182 21 6 0 -0.089863 6.417291 10.052422 22 6 0 0.857262 5.852837 10.892010 23 6 0 2.034530 5.316023 10.349379 24 6 0 2.251861 5.351051 8.964600 25 6 0 1.295156 5.914813 8.134203 26 6 0 0.062854 9.644521 2.768856 27 6 0 1.203642 9.323506 2.033380 28 6 0 1.350559 9.800488 0.738760 29 6 0 0.394166 10.599681 0.128421 30 6 0 -0.749353 10.926287 0.851617 31 6 0 -0.894020 10.448223 2.145029 32 1 0 4.024359 11.736124 5.972293 33 1 0 0.792818 12.501727 3.462249 34 1 0 0.850015 7.941970 5.352324 35 1 0 -2.242498 8.956746 4.125402 36 1 0 -2.739547 7.104414 8.979627 37 1 0 -0.985690 6.851842 10.484653 38 1 0 0.697474 5.832388 11.965092 39 1 0 3.163833 4.934672 8.549076 40 1 0 1.454574 5.937074 7.061519 41 1 0 1.972601 8.706126 2.481031 42 1 0 0.543372 10.955652 -0.885235 43 1 0 -1.529831 11.547840 0.425534 44 1 0 -0.974923 11.057097 4.874115 45 1 0 -0.276432 10.078955 6.177749 46 1 0 -0.498370 6.482905 3.651088 47 1 0 -2.273729 6.494760 3.601390 48 1 0 -1.346474 7.412749 2.400484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893173 0.000000 3 F 8.733751 5.428514 0.000000 4 O 4.621972 4.241503 4.796039 0.000000 5 N 5.414235 3.858021 5.491383 2.827878 0.000000 6 N 5.917997 5.159211 6.045193 3.047649 1.349147 7 N 7.604133 5.268415 5.338135 4.416637 2.190415 8 N 2.553793 5.229308 7.394455 2.726991 4.351585 9 N 9.344848 12.619546 13.023519 8.918718 10.074132 10 C 7.198477 5.800263 5.913036 3.990541 2.080815 11 C 6.558991 3.965883 5.037103 3.753423 1.344738 12 C 4.052463 3.005769 5.794390 2.422953 1.442429 13 C 4.016675 2.878496 4.879949 1.405044 2.474880 14 C 2.853986 2.985706 5.900306 2.441658 3.831610 15 C 3.744807 3.802982 5.648871 2.946837 5.025150 16 C 1.735287 4.200177 7.172779 2.922451 4.250530 17 C 1.714940 6.302310 9.520369 4.940261 5.874742 18 C 2.541740 6.310402 8.754519 4.026003 5.293370 19 C 8.184113 11.505263 12.134488 7.885886 9.077383 20 C 3.979965 7.583805 9.424297 4.683525 5.988093 21 C 4.700463 8.667759 10.762983 5.996109 6.959901 22 C 6.075073 9.888246 11.539813 6.874522 7.862357 23 C 6.759603 10.151819 11.112242 6.676462 7.915862 24 C 6.290313 9.249867 9.821255 5.529381 7.076738 25 C 4.973014 7.936103 8.907048 4.400204 6.065554 26 C 5.254814 2.375976 3.627872 2.357674 2.958191 27 C 6.423555 3.626432 2.351183 2.647275 3.572680 28 C 7.602495 4.082149 1.346378 4.033713 4.571788 29 C 7.848458 3.620339 2.355936 4.946553 5.045846 30 C 6.926590 2.346917 3.614131 4.796958 4.628495 31 C 5.593942 1.355652 4.073115 3.684536 3.622266 32 H 7.993281 6.874467 6.524205 4.708074 3.122816 33 H 6.729189 3.345743 4.853782 4.246150 2.133525 34 H 4.077083 4.769212 5.746983 0.978850 3.236692 35 H 2.858963 2.265115 6.244410 3.361210 4.105459 36 H 2.451049 7.214456 10.600103 6.001616 6.793124 37 H 4.426897 8.677708 11.295110 6.499822 7.202983 38 H 6.776659 10.749614 12.580378 7.893307 8.701928 39 H 7.115663 9.692832 9.658096 5.724977 7.417000 40 H 4.911206 7.321491 7.914952 3.567279 5.593076 41 H 6.561667 4.514848 2.592999 2.248548 3.694388 42 H 8.887279 4.508544 2.599758 5.991415 6.008526 43 H 7.368514 2.559790 4.514131 5.766998 5.365278 44 H 4.108712 2.313048 6.128132 3.364916 2.072396 45 H 3.472745 3.844686 6.735626 2.717706 2.046491 46 H 4.221842 4.646607 5.538216 2.604089 5.144196 47 H 3.518543 4.379308 6.626870 3.933270 5.938440 48 H 4.646066 3.475189 4.927553 3.337892 5.216116 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428668 6.389668 0.000000 9 N 9.081725 11.159590 7.616891 0.000000 10 C 1.321598 1.358164 5.709033 9.847515 0.000000 11 C 2.203397 1.322046 5.621567 11.239008 2.086615 12 C 2.430500 3.595007 3.343635 9.958970 3.466765 13 C 3.268439 4.342376 2.936232 9.932569 4.233660 14 C 4.599306 5.839093 2.466974 10.019210 5.691045 15 C 5.704440 6.833320 3.156328 10.327284 6.707236 16 C 4.710472 6.397715 1.304290 8.879952 5.968030 17 C 5.996131 8.001295 2.305012 7.760184 7.316598 18 C 5.206863 7.320614 1.376171 6.856121 6.511072 19 C 8.152247 10.289602 6.471216 1.163350 9.004932 20 C 5.574347 7.804104 2.454857 5.389468 6.796822 21 C 6.461354 8.718337 3.724411 4.831537 7.647330 22 C 7.174220 9.428679 4.867731 3.509043 8.249702 23 C 7.105847 9.309489 5.075063 2.592283 8.080126 24 C 6.307349 8.456517 4.238822 3.509303 7.275950 25 C 5.491217 7.665107 2.858261 4.832204 6.594061 26 C 3.957201 4.230320 4.394356 11.253175 4.541246 27 C 4.285950 4.257665 5.157056 11.402378 4.592375 28 C 5.350063 4.781169 6.511977 12.711337 5.402352 29 C 6.050704 5.253996 7.185975 13.809657 6.094421 30 C 5.822868 5.227440 6.663071 13.695304 6.055182 31 C 4.846008 4.735331 5.331351 12.482860 5.328983 32 H 2.100625 2.150666 6.334717 9.547782 1.081667 33 H 3.230928 2.150416 6.103816 12.181876 3.146738 34 H 3.243108 4.991758 1.871847 8.084178 4.357722 35 H 5.084457 6.085147 3.317764 10.924887 6.118963 36 H 6.860058 8.892971 3.349007 7.722100 8.169878 37 H 6.823487 9.041541 4.066005 5.637484 8.039284 38 H 7.994572 10.235000 5.828121 3.490093 9.041228 39 H 6.579946 8.606271 4.881069 3.490952 7.420827 40 H 5.109726 7.161981 2.511452 5.648263 6.180053 41 H 4.072219 4.329053 4.902322 10.586745 4.387562 42 H 6.987850 5.959527 8.262293 14.807531 6.901850 43 H 6.627980 5.917322 7.425743 14.614053 6.839257 44 H 3.262675 3.967539 4.052636 10.891575 4.125049 45 H 2.527349 4.201093 2.745518 9.134502 3.762615 46 H 5.591154 6.853125 2.959127 9.580190 6.575816 47 H 6.617723 7.836889 3.472848 10.541529 7.685004 48 H 6.028968 6.810032 4.157516 11.270940 6.880153 11 12 13 14 15 11 C 0.000000 12 C 2.515771 0.000000 13 C 3.324616 1.554222 0.000000 14 C 4.741729 2.544915 1.562860 0.000000 15 C 5.811137 3.913761 2.553552 1.532997 0.000000 16 C 5.413849 2.953153 2.505731 1.501884 2.481028 17 C 7.162725 4.732638 4.781303 3.914689 4.691838 18 C 6.619499 4.331707 4.226564 3.661955 4.345263 19 C 10.280802 8.883317 8.850641 8.888965 9.227988 20 C 7.321050 5.299352 5.225551 4.916097 5.463664 21 C 8.295328 6.323323 6.462106 6.129649 6.763728 22 C 9.166609 7.399341 7.522797 7.323877 7.871943 23 C 9.169364 7.597787 7.555069 7.514600 7.902860 24 C 8.297953 6.772606 6.532880 6.569563 6.831071 25 C 7.331668 5.582475 5.284247 5.209774 5.523474 26 C 3.187089 2.502826 1.520208 2.534755 3.001390 27 C 3.557522 3.558767 2.529382 3.631769 3.688125 28 C 4.185428 4.691580 3.804259 4.784191 4.697675 29 C 4.494132 5.048807 4.347020 5.135727 5.138162 30 C 4.200513 4.366724 3.844401 4.425716 4.666243 31 C 3.551872 3.092122 2.557075 3.118733 3.625089 32 H 3.131246 4.454038 5.157542 6.595831 7.552596 33 H 1.080664 2.847597 3.526525 4.801368 5.821340 34 H 4.364744 2.663511 1.921354 2.472135 3.048942 35 H 4.863026 2.745062 2.170143 1.093044 2.158205 36 H 8.081081 5.685934 5.840125 4.953267 5.697654 37 H 8.534813 6.468571 6.753665 6.299219 7.052476 38 H 9.998032 8.254005 8.482714 8.257840 8.857733 39 H 8.554665 7.242242 6.880379 7.045075 7.164537 40 H 6.798190 5.117219 4.578735 4.582193 4.735977 41 H 3.863775 3.802599 2.722959 3.875163 3.838176 42 H 5.318137 6.093954 5.431341 6.189486 6.109496 43 H 4.863883 5.049451 4.694523 5.099556 5.379638 44 H 2.727865 1.090508 2.193506 2.811138 4.225809 45 H 3.309894 1.091115 2.181702 2.753213 4.188190 46 H 5.988420 4.210902 2.772400 2.166508 1.092399 47 H 6.772869 4.711506 3.507575 2.172276 1.092945 48 H 5.768977 4.233587 2.815854 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726416 6.610153 5.692775 0.000000 20 C 3.590448 2.535615 1.466761 4.226117 0.000000 21 C 4.716929 3.032160 2.500745 3.716796 1.403202 22 C 5.971900 4.410158 3.771767 2.451249 2.424116 23 C 6.314502 5.205639 4.263852 1.428932 2.797185 24 C 5.532192 4.942879 3.760028 2.451194 2.424734 25 C 4.148585 3.760438 2.481919 3.717147 1.402993 26 C 3.850543 6.217396 5.715598 10.202034 6.705089 27 C 4.868774 7.214293 6.515894 10.419011 7.308431 28 C 6.129091 8.515550 7.875196 11.751063 8.693014 29 C 6.577131 8.977059 8.523960 12.809245 9.494925 30 C 5.864790 8.201905 7.933822 12.641622 9.044845 31 C 4.514011 6.830175 6.574583 11.406408 7.713088 32 H 6.758711 7.926869 7.031298 8.800945 7.105712 33 H 5.676862 7.564048 7.156354 11.193141 8.008729 34 H 2.412580 4.131547 3.108342 7.020824 3.706416 35 H 2.121051 4.272452 4.332268 9.781110 5.694182 36 H 3.491442 1.081058 2.215522 6.611645 2.942264 37 H 4.824478 2.746881 2.727973 4.584403 2.163215 38 H 6.862376 5.077626 4.648240 2.673125 3.409001 39 H 6.175216 5.882383 4.631249 2.673440 3.409764 40 H 3.766964 4.026881 2.681387 4.593311 2.152999 41 H 4.889193 7.110244 6.236240 9.646789 6.839689 42 H 7.644923 10.048577 9.603924 13.824365 10.567540 43 H 6.510090 8.765729 8.639056 13.542078 9.826074 44 H 3.359280 5.080064 4.953188 9.799772 6.063420 45 H 2.559112 3.872547 3.486212 8.044700 4.415632 46 H 2.756284 4.797753 4.168789 8.517904 5.050189 47 H 2.702931 4.532664 4.420975 9.432968 5.596819 48 H 3.435156 5.726838 5.396878 10.189247 6.502773 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967978 8.999644 8.949175 7.849387 6.649529 27 C 8.626951 9.520549 9.268556 8.057355 6.989106 28 C 10.013248 10.904851 10.627429 9.395439 8.354287 29 C 10.780189 11.772928 11.622212 10.444003 9.319459 30 C 10.267462 11.363564 11.376842 10.291308 9.073640 31 C 8.911899 10.034652 10.110749 9.076578 7.823970 32 H 7.865384 8.297420 8.020972 7.270819 6.783072 33 H 9.012761 9.970619 10.030391 9.139849 8.091163 34 H 5.029805 5.920528 5.767948 4.661177 3.470787 35 H 6.797958 8.064102 8.383658 7.524502 6.151328 36 H 2.940043 4.261536 5.278861 5.290431 4.290538 37 H 1.085433 2.135515 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144949 1.084694 41 H 8.174258 8.951525 8.567820 7.305558 6.341034 42 H 11.858755 12.839032 12.658812 11.460791 10.359802 43 H 11.003318 12.152299 12.248383 11.207900 9.956662 44 H 7.008994 8.164330 8.485002 7.726782 6.498039 45 H 5.334387 6.431920 6.740071 6.042506 4.861860 46 H 6.414691 7.393624 7.255639 6.089193 4.861871 47 H 6.811101 7.960422 8.092334 7.110067 5.798248 48 H 7.818067 8.910432 8.888891 7.764421 6.488264 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507298 5.412228 6.187550 6.972851 7.047374 33 H 3.029400 3.508779 3.876230 3.858900 3.416972 34 H 3.192587 3.612352 4.998961 5.878808 5.632094 35 H 2.761866 4.048080 5.009122 5.062320 4.101980 36 H 7.271814 8.289961 9.586953 10.019027 9.199572 37 H 8.272366 9.073386 10.446771 11.099633 10.461947 38 H 9.975263 10.539593 11.924885 12.764242 12.310582 39 H 8.075252 8.096821 9.378974 10.520019 10.510154 40 H 5.840291 6.067377 7.410402 8.422126 8.265132 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383489 2.165420 1.084906 44 H 2.739428 3.977594 4.907962 4.960367 4.030940 45 H 3.453173 4.465100 5.683947 6.108619 5.413807 46 H 3.330034 3.685491 4.786079 5.491234 5.257725 47 H 4.009206 4.748954 5.679608 6.002462 5.433544 48 H 2.665091 3.207624 3.966939 4.283530 3.885934 31 32 33 34 35 31 C 0.000000 32 H 6.363733 0.000000 33 H 2.966036 4.162851 0.000000 34 H 4.428285 4.985622 4.936298 0.000000 35 H 2.822193 7.099961 4.713788 3.478325 0.000000 36 H 7.829353 8.731965 8.488230 5.171439 5.219358 37 H 9.082494 8.325756 9.186863 5.558687 6.815443 38 H 10.966879 9.046320 10.806827 6.942788 8.936767 39 H 9.374286 7.323938 9.421138 4.961533 8.060669 40 H 7.073770 6.435774 7.515805 2.703043 5.604243 41 H 3.371248 5.057619 4.094052 3.176233 4.531426 42 H 3.392061 7.729949 4.620951 6.934224 6.071506 43 H 2.137773 7.851816 3.940334 6.552803 4.572820 44 H 2.797353 5.163322 2.684255 3.641854 2.564915 45 H 4.096414 4.613592 3.793028 2.552825 3.055633 46 H 4.260106 7.310225 6.158656 2.615572 3.063796 47 H 4.433334 8.529888 6.745866 3.862378 2.517328 48 H 3.079622 7.765001 5.621530 3.717257 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324846 0.000000 38 H 4.726962 2.462525 0.000000 39 H 6.304209 4.963924 4.307899 0.000000 40 H 4.757360 4.302272 4.962781 2.477741 0.000000 41 H 8.185449 8.732000 9.991583 7.243208 5.377440 42 H 11.087159 12.184156 13.834829 11.494574 9.442844 43 H 9.714934 11.114601 13.068614 11.478519 9.188234 44 H 5.965973 7.011593 8.965292 8.253407 6.074687 45 H 4.771304 5.428327 7.243974 6.627387 4.575217 46 H 5.813990 6.860846 8.424719 6.308648 3.967740 47 H 5.432688 7.011838 8.900467 7.515354 5.117006 48 H 6.732077 8.111633 9.907422 8.018037 5.634602 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465625 5.956981 4.509836 0.000000 45 H 4.539662 7.164247 6.067669 1.773165 0.000000 46 H 3.523839 6.455147 6.092756 4.758795 4.400551 47 H 4.916976 6.925707 6.014404 4.911379 4.844922 48 H 3.563084 5.188413 4.586177 4.420200 4.745669 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327057 0.0737501 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8659561336 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8115496902 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= -0.000021 -0.000002 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3271. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 2932 2772. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2809. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2391 71. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000230 -0.000003048 -0.000001857 2 9 -0.000000537 -0.000001568 -0.000001061 3 9 0.000002199 0.000002617 0.000001244 4 8 0.000000622 0.000000898 0.000000072 5 7 -0.000002153 0.000000990 0.000000756 6 7 -0.000002020 0.000001225 0.000001232 7 7 -0.000002912 0.000002164 0.000001749 8 7 0.000000306 -0.000000899 -0.000000649 9 7 0.000000083 0.000001983 0.000001197 10 6 -0.000002766 0.000002308 0.000002156 11 6 -0.000002431 0.000001006 0.000001177 12 6 -0.000001424 -0.000000438 0.000000036 13 6 0.000000169 -0.000000070 -0.000000158 14 6 0.000000731 -0.000001316 -0.000000930 15 6 0.000002284 -0.000001039 -0.000001036 16 6 0.000000359 -0.000001728 -0.000001152 17 6 -0.000000426 -0.000002510 -0.000001635 18 6 0.000000078 -0.000001398 -0.000000798 19 6 0.000000179 0.000001399 0.000000909 20 6 0.000000029 -0.000000670 -0.000000393 21 6 -0.000000712 -0.000001018 -0.000000649 22 6 -0.000000518 -0.000000456 -0.000000154 23 6 -0.000000037 0.000000734 0.000000489 24 6 0.000000762 0.000001098 0.000000566 25 6 0.000000752 0.000000383 0.000000119 26 6 0.000000604 0.000000137 0.000000119 27 6 0.000001224 0.000001229 0.000000585 28 6 0.000001271 0.000001620 0.000000877 29 6 0.000001187 0.000000849 0.000000305 30 6 0.000000513 -0.000000240 -0.000000219 31 6 0.000000082 -0.000000472 -0.000000372 32 1 -0.000002964 0.000003072 0.000002476 33 1 -0.000002263 0.000000696 0.000000893 34 1 0.000000609 0.000000346 0.000000305 35 1 0.000000338 -0.000002018 -0.000001313 36 1 -0.000000650 -0.000003155 -0.000001855 37 1 -0.000001299 -0.000001865 -0.000000965 38 1 -0.000001224 -0.000000673 -0.000000216 39 1 0.000001374 0.000001922 0.000000997 40 1 0.000001319 0.000000717 0.000000199 41 1 0.000001462 0.000001823 0.000000941 42 1 0.000001352 0.000001136 0.000000515 43 1 0.000000133 -0.000000817 -0.000000544 44 1 -0.000001813 -0.000001043 -0.000000323 45 1 -0.000001696 -0.000000548 -0.000000050 46 1 0.000002726 -0.000000441 -0.000000763 47 1 0.000002722 -0.000001959 -0.000001734 48 1 0.000002603 -0.000000963 -0.000001088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003155 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000425 RMS 0.000000064 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= 4.09D-12 DEPred=-1.15D-11 R=-3.56D-01 Trust test=-3.56D-01 RLast= 7.77D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-5.07351040D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.39759524D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002178 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 0.00000 0.00000 0.00000 0.00000 3.27922 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R4 2.54428 0.00000 0.00000 0.00000 0.00000 2.54429 R5 2.65515 -0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.84976 0.00000 0.00000 0.00000 0.00000 1.84976 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54119 -0.00000 0.00000 -0.00000 -0.00000 2.54119 R9 2.72580 -0.00000 0.00000 -0.00000 -0.00000 2.72580 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49830 -0.00000 0.00000 -0.00000 -0.00000 2.49830 R13 2.46475 -0.00000 0.00000 -0.00000 -0.00000 2.46475 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06076 -0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70029 0.00000 0.00000 0.00000 0.00000 2.70029 R33 2.65167 -0.00000 0.00000 -0.00000 -0.00000 2.65167 R34 2.65127 -0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65140 -0.00000 0.00000 -0.00000 -0.00000 2.65140 R38 2.05055 -0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64971 -0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 -0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 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 1.56443 0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85047 0.00000 0.00000 0.00000 0.00000 1.85047 A3 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11243 0.00000 0.00000 0.00000 0.00000 2.11243 A5 2.25108 -0.00000 0.00000 -0.00000 -0.00000 2.25108 A6 1.78642 -0.00000 0.00000 -0.00000 -0.00000 1.78642 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96125 0.00000 0.00000 0.00000 0.00000 1.96125 A9 2.01067 -0.00000 0.00000 0.00000 0.00000 2.01067 A10 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15103 -0.00000 0.00000 -0.00000 -0.00000 2.15103 A12 1.92756 0.00000 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 1.94258 -0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90267 0.00000 0.00000 -0.00000 -0.00000 1.90267 A17 1.86640 0.00000 0.00000 0.00000 0.00000 1.86640 A18 1.93475 0.00000 0.00000 -0.00000 -0.00000 1.93474 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89779 -0.00000 0.00000 -0.00000 -0.00000 1.89779 A21 1.91674 0.00000 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0.03242 D103 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D104 3.13693 0.00000 0.00000 -0.00000 -0.00000 3.13693 D105 -0.02773 -0.00000 0.00000 -0.00000 -0.00000 -0.02773 D106 3.10241 -0.00000 0.00000 -0.00000 -0.00000 3.10240 D107 -3.13141 -0.00000 0.00000 0.00000 0.00000 -3.13141 D108 -0.00128 -0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.13922 -0.00000 0.00000 -0.00000 -0.00000 3.13922 D110 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D111 0.00334 -0.00000 0.00000 -0.00000 -0.00000 0.00334 D112 -3.13584 0.00000 0.00000 0.00000 0.00000 -3.13584 D113 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D114 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D115 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 D116 3.14016 0.00000 0.00000 0.00000 0.00000 3.14016 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D120 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13079 0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.207715D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995442 7.984301 6.706316 2 9 0 -2.014303 10.796734 2.824208 3 9 0 2.463745 9.476361 0.054286 4 8 0 1.049215 8.394194 4.507369 5 7 0 1.083032 11.160040 5.095507 6 7 0 2.108702 10.875576 5.924531 7 7 0 2.700847 12.490060 4.453914 8 7 0 -0.529432 7.361495 6.476605 9 7 0 3.814984 4.264223 11.912592 10 6 0 3.051101 11.699997 5.501642 11 6 0 1.454052 12.115006 4.224471 12 6 0 -0.144468 10.404107 5.144610 13 6 0 -0.084089 9.167661 4.204844 14 6 0 -1.387653 8.322018 4.372606 15 6 0 -1.376626 7.099755 3.447388 16 6 0 -1.519683 7.874236 5.800091 17 6 0 -2.201416 7.296721 8.061962 18 6 0 -0.888169 7.035720 7.764636 19 6 0 3.016085 4.736447 11.211059 20 6 0 0.111761 6.450621 8.664184 21 6 0 -0.089855 6.417306 10.052426 22 6 0 0.857270 5.852850 10.892013 23 6 0 2.034526 5.316014 10.349379 24 6 0 2.251846 5.351022 8.964598 25 6 0 1.295142 5.914786 8.134202 26 6 0 0.062859 9.644520 2.768862 27 6 0 1.203653 9.323510 2.033393 28 6 0 1.350576 9.800495 0.738775 29 6 0 0.394185 10.599686 0.128432 30 6 0 -0.749339 10.926287 0.851621 31 6 0 -0.894014 10.448220 2.145031 32 1 0 4.024368 11.736143 5.972224 33 1 0 0.792761 12.501756 3.462268 34 1 0 0.850016 7.941962 5.352327 35 1 0 -2.242498 8.956743 4.125405 36 1 0 -2.739547 7.104415 8.979632 37 1 0 -0.985673 6.851875 10.484659 38 1 0 0.697491 5.832418 11.965097 39 1 0 3.163809 4.934625 8.549071 40 1 0 1.454551 5.937033 7.061515 41 1 0 1.972610 8.706131 2.481048 42 1 0 0.543397 10.955660 -0.885223 43 1 0 -1.529817 11.547838 0.425534 44 1 0 -0.974930 11.057085 4.874128 45 1 0 -0.276420 10.078951 6.177757 46 1 0 -0.498369 6.482903 3.651090 47 1 0 -2.273728 6.494758 3.601388 48 1 0 -1.346471 7.412749 2.400486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893177 0.000000 3 F 8.733755 5.428514 0.000000 4 O 4.621973 4.241505 4.796033 0.000000 5 N 5.414239 3.858014 5.491362 2.827888 0.000000 6 N 5.918019 5.159204 6.045133 3.047641 1.349147 7 N 7.604136 5.268389 5.338102 4.416657 2.190415 8 N 2.553793 5.229313 7.394454 2.726992 4.351600 9 N 9.344848 12.619549 13.023504 8.918715 10.074150 10 C 7.198495 5.800246 5.912972 3.990547 2.080816 11 C 6.558985 3.965862 5.037100 3.753447 1.344738 12 C 4.052462 3.005778 5.794384 2.422954 1.442429 13 C 4.016675 2.878500 4.879948 1.405044 2.474880 14 C 2.853987 2.985707 5.900311 2.441658 3.831611 15 C 3.744810 3.802978 5.648880 2.946835 5.025150 16 C 1.735287 4.200181 7.172781 2.922452 4.250538 17 C 1.714940 6.302314 9.520369 4.940261 5.874750 18 C 2.541740 6.310407 8.754516 4.026003 5.293383 19 C 8.184113 11.505266 12.134474 7.885883 9.077401 20 C 3.979965 7.583809 9.424291 4.683525 5.988108 21 C 4.700463 8.667758 10.762969 5.996101 6.959902 22 C 6.075074 9.888245 11.539797 6.874515 7.862360 23 C 6.759603 10.151823 11.112230 6.676460 7.915879 24 C 6.290311 9.249875 9.821252 5.529386 7.076770 25 C 4.973013 7.936112 8.907047 4.400212 6.065587 26 C 5.254815 2.375976 3.627872 2.357672 2.958180 27 C 6.423557 3.626433 2.351183 2.647269 3.572665 28 C 7.602498 4.082148 1.346378 4.033708 4.571767 29 C 7.848464 3.620339 2.355936 4.946549 5.045825 30 C 6.926595 2.346916 3.614131 4.796955 4.628477 31 C 5.593946 1.355652 4.073115 3.684535 3.622252 32 H 7.993306 6.874448 6.524121 4.708074 3.122816 33 H 6.729170 3.345717 4.853817 4.246182 2.133525 34 H 4.077085 4.769217 5.746977 0.978850 3.236708 35 H 2.858964 2.265117 6.244417 3.361210 4.105456 36 H 2.451050 7.214461 10.600103 6.001615 6.793131 37 H 4.426899 8.677701 11.295092 6.499809 7.202971 38 H 6.776661 10.749610 12.580358 7.893296 8.701923 39 H 7.115661 9.692844 9.658097 5.724988 7.417043 40 H 4.911202 7.321504 7.914959 3.567297 5.593122 41 H 6.561667 4.514848 2.592999 2.248542 3.694376 42 H 8.887285 4.508543 2.599758 5.991411 6.008504 43 H 7.368519 2.559789 4.514131 5.766996 5.365260 44 H 4.108697 2.313060 6.128136 3.364916 2.072394 45 H 3.472753 3.844703 6.735616 2.717703 2.046492 46 H 4.221845 4.646604 5.538223 2.604086 5.144199 47 H 3.518549 4.379305 6.626880 3.933269 5.938442 48 H 4.646069 3.475183 4.927564 3.337889 5.216111 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428691 6.389692 0.000000 9 N 9.081755 11.159640 7.616889 0.000000 10 C 1.321598 1.358164 5.709061 9.847565 0.000000 11 C 2.203397 1.322046 5.621583 11.239039 2.086615 12 C 2.430501 3.595007 3.343636 9.958967 3.466766 13 C 3.268430 4.342377 2.936233 9.932565 4.233655 14 C 4.599308 5.839094 2.466973 10.019208 5.691046 15 C 5.704435 6.833320 3.156326 10.327281 6.707232 16 C 4.710489 6.397726 1.304289 8.879951 5.968048 17 C 5.996160 8.001309 2.305012 7.760184 7.316626 18 C 5.206892 7.320638 1.376171 6.856120 6.511104 19 C 8.152278 10.289650 6.471215 1.163350 9.004982 20 C 5.574378 7.804137 2.454857 5.389467 6.796863 21 C 6.461373 8.718354 3.724409 4.831537 7.647357 22 C 7.174241 9.428703 4.867729 3.509044 8.249735 23 C 7.105879 9.309534 5.075062 2.592283 8.080175 24 C 6.307392 8.456579 4.238823 3.509302 7.276013 25 C 5.491262 7.665164 2.858263 4.832204 6.594121 26 C 3.957172 4.230304 4.394356 11.253170 4.541218 27 C 4.285904 4.257646 5.157055 11.402369 4.592331 28 C 5.350011 4.781134 6.511977 12.711325 5.402295 29 C 6.050657 5.253950 7.185976 13.809649 6.094364 30 C 5.822833 5.227397 6.663073 13.695299 6.055135 31 C 4.845983 4.735300 5.331353 12.482858 5.328950 32 H 2.100625 2.150666 6.334749 9.547848 1.081667 33 H 3.230928 2.150416 6.103827 12.181903 3.146738 34 H 3.243115 4.991784 1.871850 8.084175 4.357740 35 H 5.084459 6.085138 3.317763 10.924886 6.118960 36 H 6.860089 8.892984 3.349006 7.722099 8.169908 37 H 6.823496 9.041540 4.066001 5.637485 8.039297 38 H 7.994586 10.235014 5.828119 3.490094 9.041252 39 H 6.579997 8.606348 4.881070 3.490951 7.420902 40 H 5.109781 7.162053 2.511454 5.648263 6.180125 41 H 4.072172 4.329046 4.902320 10.586733 4.387523 42 H 6.987799 5.959476 8.262293 14.807521 6.901787 43 H 6.627950 5.917274 7.425745 14.614049 6.839212 44 H 3.262680 3.967534 4.052628 10.891567 4.125050 45 H 2.527359 4.201095 2.745522 9.134494 3.762622 46 H 5.591147 6.853133 2.959125 9.580186 6.575816 47 H 6.617722 7.836889 3.472847 10.541527 7.685004 48 H 6.028954 6.810024 4.157514 11.270936 6.880138 11 12 13 14 15 11 C 0.000000 12 C 2.515770 0.000000 13 C 3.324622 1.554222 0.000000 14 C 4.741729 2.544916 1.562861 0.000000 15 C 5.811140 3.913760 2.553551 1.532996 0.000000 16 C 5.413854 2.953155 2.505731 1.501884 2.481028 17 C 7.162727 4.732634 4.781301 3.914689 4.691840 18 C 6.619511 4.331705 4.226563 3.661955 4.345264 19 C 10.280832 8.883315 8.850637 8.888963 9.227985 20 C 7.321069 5.299350 5.225550 4.916097 5.463664 21 C 8.295330 6.323309 6.462097 6.129646 6.763730 22 C 9.166617 7.399329 7.522789 7.323875 7.871944 23 C 9.169392 7.597785 7.555066 7.514598 7.902858 24 C 8.297998 6.772614 6.532884 6.569563 6.831067 25 C 7.331710 5.582485 5.284252 5.209775 5.523469 26 C 3.187086 2.502825 1.520208 2.534757 3.001391 27 C 3.557523 3.558762 2.529381 3.631772 3.688130 28 C 4.185420 4.691576 3.804258 4.784195 4.697681 29 C 4.494113 5.048806 4.347020 5.135731 5.138168 30 C 4.200488 4.366725 3.844402 4.425720 4.666245 31 C 3.551853 3.092125 2.557077 3.118735 3.625089 32 H 3.131246 4.454039 5.157534 6.595832 7.552591 33 H 1.080664 2.847596 3.526539 4.801367 5.821346 34 H 4.364770 2.663513 1.921355 2.472137 3.048941 35 H 4.863016 2.745063 2.170144 1.093044 2.158205 36 H 8.081080 5.685930 5.840123 4.953268 5.697658 37 H 8.534797 6.468548 6.753650 6.299214 7.052480 38 H 9.998030 8.253987 8.482703 8.257836 8.857735 39 H 8.554724 7.242257 6.880388 7.045076 7.164531 40 H 6.798248 5.117240 4.578749 4.582195 4.735969 41 H 3.863787 3.802592 2.722957 3.875165 3.838182 42 H 5.318115 6.093952 5.431341 6.189490 6.109502 43 H 4.863854 5.049453 4.694524 5.099559 5.379639 44 H 2.727857 1.090508 2.193505 2.811131 4.225803 45 H 3.309892 1.091115 2.181703 2.753221 4.188195 46 H 5.988431 4.210901 2.772399 2.166508 1.092399 47 H 6.772870 4.711506 3.507575 2.172276 1.092945 48 H 5.768975 4.233586 2.815853 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726415 6.610153 5.692775 0.000000 20 C 3.590448 2.535615 1.466760 4.226117 0.000000 21 C 4.716928 3.032162 2.500745 3.716797 1.403202 22 C 5.971899 4.410160 3.771767 2.451250 2.424116 23 C 6.314501 5.205639 4.263852 1.428933 2.797185 24 C 5.532191 4.942877 3.760028 2.451194 2.424733 25 C 4.148585 3.760436 2.481918 3.717147 1.402993 26 C 3.850545 6.217395 5.715597 10.202030 6.705087 27 C 4.868775 7.214292 6.515892 10.419003 7.308427 28 C 6.129093 8.515550 7.875194 11.751052 8.693009 29 C 6.577134 8.977061 8.523961 12.809237 9.494923 30 C 5.864793 8.201908 7.933824 12.641617 9.044844 31 C 4.514014 6.830177 6.574584 11.406406 7.713088 32 H 6.758732 7.926907 7.031340 8.801010 7.105764 33 H 5.676861 7.564038 7.156357 11.193165 8.008740 34 H 2.412583 4.131548 3.108343 7.020821 3.706415 35 H 2.121051 4.272452 4.332268 9.781109 5.694181 36 H 3.491443 1.081058 2.215521 6.611644 2.942263 37 H 4.824476 2.746886 2.727972 4.584403 2.163214 38 H 6.862375 5.077629 4.648240 2.673125 3.409001 39 H 6.175217 5.882381 4.631248 2.673439 3.409764 40 H 3.766964 4.026877 2.681386 4.593311 2.152999 41 H 4.889193 7.110241 6.236235 9.646778 6.839682 42 H 7.644926 10.048579 9.603925 13.824357 10.567538 43 H 6.510093 8.765732 8.639059 13.542076 9.826074 44 H 3.359270 5.080049 4.953176 9.799764 6.063409 45 H 2.559121 3.872549 3.486212 8.044691 4.415628 46 H 2.756283 4.797755 4.168790 8.517900 5.050189 47 H 2.702931 4.532669 4.420977 9.432967 5.596820 48 H 3.435155 5.726841 5.396879 10.189244 6.502772 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411227 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967969 8.999635 8.949171 7.849390 6.649534 27 C 8.626939 9.520536 9.268549 8.057355 6.989108 28 C 10.013236 10.904838 10.627420 9.395438 8.354289 29 C 10.780179 11.772917 11.622206 10.444004 9.319462 30 C 10.267455 11.363557 11.376839 10.291311 9.073644 31 C 8.911893 10.034646 10.110747 9.076583 7.823976 32 H 7.865425 8.297468 8.021036 7.270895 6.783142 33 H 9.012753 9.970618 10.030412 9.139888 8.091200 34 H 5.029798 5.920521 5.767946 4.661180 3.470794 35 H 6.797955 8.064100 8.383657 7.524503 6.151329 36 H 2.940046 4.261538 5.278859 5.290427 4.290534 37 H 1.085433 2.135516 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144950 1.084695 41 H 8.174243 8.951510 8.567810 7.305556 6.341034 42 H 11.858745 12.839022 12.658806 11.460791 10.359805 43 H 11.003313 12.152294 12.248382 11.207904 9.956667 44 H 7.008972 8.164311 8.484993 7.726784 6.498042 45 H 5.334371 6.431904 6.740064 6.042509 4.861867 46 H 6.414693 7.393625 7.255637 6.089187 4.861865 47 H 6.811107 7.960427 8.092334 7.110060 5.798240 48 H 7.818068 8.910432 8.888889 7.764417 6.488259 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789203 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507264 5.412173 6.187478 6.972780 7.047320 33 H 3.029416 3.508812 3.876258 3.858911 3.416965 34 H 3.192586 3.612348 4.998956 5.878806 5.632094 35 H 2.761869 4.048084 5.009128 5.062327 4.101986 36 H 7.271814 8.289960 9.586953 10.019029 9.199576 37 H 8.272352 9.073369 10.446754 11.099619 10.461936 38 H 9.975250 10.539577 11.924867 12.764227 12.310572 39 H 8.075259 8.096826 9.378978 10.520024 10.510161 40 H 5.840303 6.067388 7.410411 8.422135 8.265142 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383488 2.165421 1.084906 44 H 2.739432 3.977597 4.907967 4.960375 4.030950 45 H 3.453173 4.465094 5.683941 6.108618 5.413812 46 H 3.330034 3.685495 4.786083 5.491237 5.257725 47 H 4.009207 4.748960 5.679615 6.002468 5.433547 48 H 2.665092 3.207630 3.966948 4.283536 3.885936 31 32 33 34 35 31 C 0.000000 32 H 6.363696 0.000000 33 H 2.966029 4.162851 0.000000 34 H 4.428286 4.985638 4.936326 0.000000 35 H 2.822197 7.099959 4.713774 3.478328 0.000000 36 H 7.829355 8.732007 8.488215 5.171440 5.219358 37 H 9.082483 8.325783 9.186836 5.558676 6.815438 38 H 10.966869 9.046359 10.806815 6.942779 8.936763 39 H 9.374294 7.324025 9.421194 4.961541 8.060671 40 H 7.073782 6.435852 7.515859 2.703059 5.604246 41 H 3.371248 5.057567 4.094093 3.176226 4.531430 42 H 3.392062 7.729870 4.620960 6.934221 6.071513 43 H 2.137773 7.851764 3.940314 6.552803 4.572825 44 H 2.797362 5.163324 2.684241 3.641853 2.564908 45 H 4.096421 4.613600 3.793022 2.552825 3.055645 46 H 4.260104 7.310222 6.158673 2.615569 3.063796 47 H 4.433335 8.529888 6.745868 3.862378 2.517328 48 H 3.079620 7.764983 5.621537 3.717255 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324856 0.000000 38 H 4.726966 2.462525 0.000000 39 H 6.304203 4.963924 4.307898 0.000000 40 H 4.757353 4.302272 4.962781 2.477742 0.000000 41 H 8.185445 8.731981 9.991564 7.243212 5.377450 42 H 11.087163 12.184142 13.834814 11.494578 9.442853 43 H 9.714939 11.114592 13.068605 11.478526 9.188244 44 H 5.965957 7.011560 8.965266 8.253417 6.074700 45 H 4.771306 5.428302 7.243953 6.627397 4.575235 46 H 5.813993 6.860850 8.424721 6.308639 3.967729 47 H 5.432695 7.011849 8.900475 7.515343 5.116991 48 H 6.732080 8.111635 9.907423 8.018031 5.634595 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465625 5.956989 4.509847 0.000000 45 H 4.539651 7.164245 6.067677 1.773165 0.000000 46 H 3.523845 6.455151 6.092755 4.758789 4.400553 47 H 4.916983 6.925715 6.014406 4.911372 4.844931 48 H 3.563092 5.188420 4.586176 4.420196 4.745674 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327058 0.0737500 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8660590517 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8116525611 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= 0.000021 0.000002 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1897. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2037 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 977. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3336 928. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000201 -0.000002981 -0.000001907 2 9 -0.000000461 -0.000001622 -0.000000778 3 9 0.000002029 0.000002639 0.000001346 4 8 0.000000630 0.000000594 0.000000679 5 7 -0.000001920 0.000000385 0.000000847 6 7 -0.000002476 0.000001653 0.000001409 7 7 -0.000002730 0.000002147 0.000002006 8 7 0.000000569 -0.000000874 -0.000000638 9 7 0.000000173 0.000001963 0.000001271 10 6 -0.000002671 0.000002292 0.000001748 11 6 -0.000002335 0.000001285 0.000001133 12 6 -0.000001428 -0.000000284 0.000000010 13 6 0.000000094 -0.000000263 -0.000000101 14 6 0.000000790 -0.000001274 -0.000000995 15 6 0.000002309 -0.000001254 -0.000001249 16 6 0.000000376 -0.000001521 -0.000001049 17 6 -0.000000303 -0.000002587 -0.000001480 18 6 -0.000000044 -0.000001379 -0.000000975 19 6 0.000000032 0.000001404 0.000000841 20 6 0.000000026 -0.000000682 -0.000000479 21 6 -0.000000676 -0.000001099 -0.000000450 22 6 -0.000000822 -0.000000307 -0.000000092 23 6 0.000000197 0.000000665 0.000000371 24 6 0.000000835 0.000001091 0.000000541 25 6 0.000000785 0.000000436 0.000000127 26 6 0.000000391 0.000000224 -0.000000080 27 6 0.000001127 0.000001289 0.000000593 28 6 0.000001665 0.000001539 0.000000611 29 6 0.000001053 0.000000874 0.000000388 30 6 0.000000391 -0.000000199 -0.000000222 31 6 0.000000228 -0.000000610 -0.000000366 32 1 -0.000003043 0.000003034 0.000002489 33 1 -0.000002329 0.000000690 0.000000812 34 1 0.000000495 0.000000563 0.000000075 35 1 0.000000370 -0.000001946 -0.000001343 36 1 -0.000000746 -0.000003132 -0.000001899 37 1 -0.000001295 -0.000001904 -0.000000970 38 1 -0.000001239 -0.000000688 -0.000000210 39 1 0.000001378 0.000001941 0.000000971 40 1 0.000001340 0.000000696 0.000000226 41 1 0.000001446 0.000001865 0.000000883 42 1 0.000001379 0.000001147 0.000000449 43 1 0.000000176 -0.000000818 -0.000000552 44 1 -0.000001859 -0.000000999 -0.000000327 45 1 -0.000001721 -0.000000710 -0.000000139 46 1 0.000002693 -0.000000423 -0.000000758 47 1 0.000002731 -0.000001903 -0.000001702 48 1 0.000002590 -0.000000960 -0.000001067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003132 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 0.000000464 RMS 0.000000068 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= 3.64D-12 DEPred=-1.21D-11 R=-3.01D-01 Trust test=-3.01D-01 RLast= 7.88D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-5.67140264D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.39759559D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002219 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 -0.00000 0.00000 -0.00000 -0.00000 3.27922 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R4 2.54429 -0.00000 0.00000 -0.00000 -0.00000 2.54428 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.84976 -0.00000 0.00000 -0.00000 -0.00000 1.84976 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54119 0.00000 0.00000 0.00000 0.00000 2.54119 R9 2.72580 0.00000 0.00000 0.00000 0.00000 2.72580 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49830 0.00000 0.00000 0.00000 0.00000 2.49830 R13 2.46475 0.00000 0.00000 0.00000 0.00000 2.46475 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 -0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06076 0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 -0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70029 -0.00000 0.00000 -0.00000 -0.00000 2.70029 R33 2.65167 0.00000 0.00000 0.00000 0.00000 2.65167 R34 2.65127 0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65140 0.00000 0.00000 0.00000 0.00000 2.65140 R38 2.05055 0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64971 0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 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 1.56443 -0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85047 -0.00000 0.00000 -0.00000 -0.00000 1.85047 A3 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11243 -0.00000 0.00000 -0.00000 -0.00000 2.11243 A5 2.25108 0.00000 0.00000 0.00000 0.00000 2.25108 A6 1.78642 0.00000 0.00000 0.00000 0.00000 1.78642 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96125 -0.00000 0.00000 -0.00000 -0.00000 1.96125 A9 2.01067 0.00000 0.00000 -0.00000 -0.00000 2.01067 A10 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A11 2.15103 0.00000 0.00000 0.00000 0.00000 2.15103 A12 1.92756 -0.00000 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 1.94258 0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90267 -0.00000 0.00000 0.00000 0.00000 1.90267 A17 1.86640 -0.00000 0.00000 -0.00000 -0.00000 1.86640 A18 1.93474 -0.00000 0.00000 0.00000 0.00000 1.93475 A19 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89779 0.00000 0.00000 0.00000 0.00000 1.89779 A21 1.91674 -0.00000 0.00000 -0.00000 -0.00000 1.91674 A22 1.93029 -0.00000 0.00000 0.00000 0.00000 1.93029 A23 1.87349 0.00000 0.00000 0.00000 0.00000 1.87349 A24 1.91044 0.00000 0.00000 -0.00000 -0.00000 1.91044 A25 1.90219 -0.00000 0.00000 0.00000 0.00000 1.90219 A26 1.93024 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A27 1.93973 0.00000 0.00000 0.00000 0.00000 1.93973 A28 1.91418 -0.00000 0.00000 -0.00000 -0.00000 1.91418 A29 1.89003 -0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91405 0.00000 0.00000 0.00000 0.00000 1.91405 A31 1.90935 -0.00000 0.00000 0.00000 0.00000 1.90935 A32 1.89582 0.00000 0.00000 -0.00000 -0.00000 1.89582 A33 1.92139 0.00000 0.00000 -0.00000 -0.00000 1.92139 A34 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A35 1.92829 0.00000 0.00000 -0.00000 -0.00000 1.92829 A36 1.89764 0.00000 0.00000 0.00000 0.00000 1.89764 A37 1.89452 0.00000 0.00000 0.00000 0.00000 1.89452 A38 1.89240 0.00000 0.00000 0.00000 0.00000 1.89240 A39 1.98203 0.00000 0.00000 0.00000 0.00000 1.98203 A40 2.15582 -0.00000 0.00000 -0.00000 -0.00000 2.15581 A41 2.14534 -0.00000 0.00000 0.00000 0.00000 2.14534 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10815 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A44 2.24822 0.00000 0.00000 0.00000 0.00000 2.24822 A45 1.99045 0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08372 0.00000 0.00000 0.00000 0.00000 2.08372 A47 2.20895 -0.00000 0.00000 -0.00000 -0.00000 2.20894 A48 2.11562 -0.00000 0.00000 -0.00000 -0.00000 2.11562 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07813 -0.00000 0.00000 -0.00000 -0.00000 2.07813 A51 2.10696 0.00000 0.00000 0.00000 0.00000 2.10696 A52 2.09791 0.00000 0.00000 0.00000 0.00000 2.09791 A53 2.07814 -0.00000 0.00000 -0.00000 -0.00000 2.07814 A54 2.08860 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A55 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A56 2.09302 0.00000 0.00000 -0.00000 -0.00000 2.09302 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09348 0.00000 0.00000 0.00000 0.00000 2.09348 A59 2.09722 0.00000 0.00000 -0.00000 -0.00000 2.09722 A60 2.08824 -0.00000 0.00000 -0.00000 -0.00000 2.08824 A61 2.09302 0.00000 0.00000 0.00000 0.00000 2.09302 A62 2.10192 -0.00000 0.00000 -0.00000 -0.00000 2.10192 A63 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A64 2.08254 0.00000 0.00000 0.00000 0.00000 2.08254 A65 2.09345 -0.00000 0.00000 -0.00000 -0.00000 2.09345 A66 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A67 2.13671 -0.00000 0.00000 -0.00000 -0.00000 2.13671 A68 2.04572 0.00000 0.00000 0.00000 0.00000 2.04572 A69 2.09382 -0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08747 0.00000 0.00000 0.00000 0.00000 2.08747 A71 2.10189 -0.00000 0.00000 -0.00000 -0.00000 2.10189 A72 2.07048 0.00000 0.00000 0.00000 0.00000 2.07048 A73 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A74 2.13573 -0.00000 0.00000 -0.00000 -0.00000 2.13573 A75 2.06327 0.00000 0.00000 0.00000 0.00000 2.06327 A76 2.10042 -0.00000 0.00000 -0.00000 -0.00000 2.10042 A77 2.11950 0.00000 0.00000 -0.00000 -0.00000 2.11950 A78 2.08233 -0.00000 0.00000 -0.00000 -0.00000 2.08233 A79 2.11930 0.00000 0.00000 -0.00000 -0.00000 2.11929 A80 2.08156 0.00000 0.00000 0.00000 0.00000 2.08156 A81 2.08326 -0.00000 0.00000 -0.00000 -0.00000 2.08326 A82 2.05437 0.00000 0.00000 0.00000 0.00000 2.05437 A83 2.14550 0.00000 0.00000 0.00000 0.00000 2.14550 A84 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14206 -0.00000 0.00000 -0.00000 -0.00000 3.14206 D1 0.00074 -0.00000 0.00000 -0.00000 -0.00000 0.00074 D2 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D3 0.00746 0.00000 0.00000 0.00000 0.00000 0.00746 D4 -3.10984 0.00000 0.00000 -0.00000 -0.00000 -3.10984 D5 1.28385 -0.00000 0.00000 -0.00000 -0.00000 1.28385 D6 -0.82652 -0.00000 0.00000 0.00000 0.00000 -0.82652 D7 -2.93370 0.00000 0.00000 0.00000 0.00000 -2.93370 D8 0.00848 -0.00000 0.00000 -0.00000 -0.00000 0.00848 D9 3.06138 -0.00000 0.00000 0.00000 0.00000 3.06138 D10 -0.01004 0.00000 0.00000 0.00000 0.00000 -0.01004 D11 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D12 -3.05385 0.00000 0.00000 -0.00000 -0.00000 -3.05385 D13 0.09595 -0.00000 0.00000 -0.00000 -0.00000 0.09595 D14 -1.55450 -0.00000 0.00000 -0.00002 -0.00002 -1.55452 D15 2.58924 -0.00000 0.00000 -0.00003 -0.00003 2.58921 D16 0.54034 -0.00000 0.00000 -0.00003 -0.00003 0.54032 D17 1.47965 -0.00000 0.00000 -0.00002 -0.00002 1.47963 D18 -0.65980 -0.00000 0.00000 -0.00002 -0.00002 -0.65982 D19 -2.70869 -0.00000 0.00000 -0.00002 -0.00002 -2.70871 D20 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00449 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D23 -3.13479 0.00000 0.00000 0.00000 0.00000 -3.13479 D24 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00667 D25 3.13966 0.00000 0.00000 0.00000 0.00000 3.13966 D26 -0.00881 0.00000 0.00000 0.00000 0.00000 -0.00881 D27 3.13451 0.00000 0.00000 0.00000 0.00000 3.13451 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13811 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0.00000 -0.00000 -0.00000 0.00010 D121 3.13079 -0.00000 0.00000 0.00000 0.00000 3.13079 D122 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.279867D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995440 7.984302 6.706313 2 9 0 -2.014304 10.796741 2.824214 3 9 0 2.463721 9.476348 0.054263 4 8 0 1.049215 8.394200 4.507365 5 7 0 1.083040 11.160032 5.095515 6 7 0 2.108686 10.875574 5.924569 7 7 0 2.700880 12.490030 4.453942 8 7 0 -0.529429 7.361502 6.476603 9 7 0 3.814987 4.264235 11.912595 10 6 0 3.051103 11.699980 5.501689 11 6 0 1.454088 12.114983 4.224474 12 6 0 -0.144469 10.404112 5.144603 13 6 0 -0.084090 9.167664 4.204838 14 6 0 -1.387653 8.322021 4.372603 15 6 0 -1.376627 7.099756 3.447386 16 6 0 -1.519681 7.874241 5.800089 17 6 0 -2.201414 7.296722 8.061958 18 6 0 -0.888166 7.035724 7.764633 19 6 0 3.016088 4.736458 11.211061 20 6 0 0.111764 6.450627 8.664182 21 6 0 -0.089863 6.417291 10.052422 22 6 0 0.857262 5.852837 10.892010 23 6 0 2.034530 5.316024 10.349379 24 6 0 2.251861 5.351051 8.964600 25 6 0 1.295156 5.914814 8.134203 26 6 0 0.062854 9.644521 2.768856 27 6 0 1.203642 9.323506 2.033379 28 6 0 1.350558 9.800488 0.738759 29 6 0 0.394165 10.599681 0.128421 30 6 0 -0.749354 10.926287 0.851617 31 6 0 -0.894020 10.448223 2.145029 32 1 0 4.024359 11.736124 5.972295 33 1 0 0.792819 12.501726 3.462249 34 1 0 0.850015 7.941970 5.352324 35 1 0 -2.242498 8.956746 4.125402 36 1 0 -2.739547 7.104415 8.979627 37 1 0 -0.985690 6.851842 10.484653 38 1 0 0.697474 5.832389 11.965092 39 1 0 3.163833 4.934672 8.549076 40 1 0 1.454575 5.937075 7.061519 41 1 0 1.972601 8.706126 2.481030 42 1 0 0.543371 10.955652 -0.885236 43 1 0 -1.529832 11.547840 0.425535 44 1 0 -0.974923 11.057097 4.874114 45 1 0 -0.276433 10.078955 6.177749 46 1 0 -0.498370 6.482905 3.651088 47 1 0 -2.273729 6.494760 3.601390 48 1 0 -1.346474 7.412749 2.400483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893172 0.000000 3 F 8.733751 5.428514 0.000000 4 O 4.621972 4.241503 4.796039 0.000000 5 N 5.414234 3.858021 5.491384 2.827878 0.000000 6 N 5.917996 5.159211 6.045195 3.047649 1.349147 7 N 7.604132 5.268415 5.338136 4.416636 2.190415 8 N 2.553793 5.229308 7.394455 2.726991 4.351585 9 N 9.344848 12.619545 13.023520 8.918718 10.074132 10 C 7.198476 5.800264 5.913038 3.990541 2.080815 11 C 6.558991 3.965884 5.037103 3.753423 1.344738 12 C 4.052463 3.005768 5.794390 2.422953 1.442429 13 C 4.016675 2.878496 4.879949 1.405045 2.474880 14 C 2.853986 2.985705 5.900306 2.441658 3.831609 15 C 3.744807 3.802982 5.648871 2.946837 5.025150 16 C 1.735287 4.200177 7.172779 2.922451 4.250529 17 C 1.714940 6.302309 9.520370 4.940261 5.874742 18 C 2.541740 6.310402 8.754519 4.026003 5.293370 19 C 8.184113 11.505262 12.134489 7.885886 9.077383 20 C 3.979965 7.583804 9.424298 4.683525 5.988093 21 C 4.700463 8.667759 10.762984 5.996109 6.959901 22 C 6.075073 9.888246 11.539814 6.874522 7.862356 23 C 6.759603 10.151819 11.112242 6.676462 7.915861 24 C 6.290313 9.249867 9.821256 5.529381 7.076738 25 C 4.973014 7.936102 8.907048 4.400204 6.065553 26 C 5.254813 2.375975 3.627872 2.357674 2.958192 27 C 6.423555 3.626432 2.351183 2.647275 3.572681 28 C 7.602495 4.082149 1.346378 4.033714 4.571789 29 C 7.848458 3.620339 2.355936 4.946554 5.045847 30 C 6.926589 2.346917 3.614131 4.796958 4.628495 31 C 5.593942 1.355652 4.073115 3.684536 3.622266 32 H 7.993280 6.874467 6.524208 4.708074 3.122816 33 H 6.729189 3.345744 4.853781 4.246149 2.133525 34 H 4.077083 4.769212 5.746983 0.978850 3.236692 35 H 2.858963 2.265114 6.244410 3.361210 4.105459 36 H 2.451049 7.214455 10.600103 6.001615 6.793124 37 H 4.426897 8.677707 11.295111 6.499822 7.202983 38 H 6.776659 10.749613 12.580379 7.893307 8.701928 39 H 7.115663 9.692832 9.658097 5.724977 7.417000 40 H 4.911206 7.321490 7.914952 3.567279 5.593076 41 H 6.561667 4.514848 2.592999 2.248549 3.694389 42 H 8.887278 4.508544 2.599758 5.991416 6.008527 43 H 7.368513 2.559790 4.514131 5.766998 5.365278 44 H 4.108712 2.313047 6.128132 3.364916 2.072396 45 H 3.472744 3.844685 6.735626 2.717706 2.046491 46 H 4.221842 4.646607 5.538216 2.604089 5.144196 47 H 3.518544 4.379308 6.626870 3.933271 5.938440 48 H 4.646066 3.475190 4.927553 3.337892 5.216116 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428667 6.389667 0.000000 9 N 9.081724 11.159589 7.616891 0.000000 10 C 1.321598 1.358164 5.709033 9.847514 0.000000 11 C 2.203397 1.322046 5.621566 11.239008 2.086615 12 C 2.430500 3.595007 3.343635 9.958970 3.466765 13 C 3.268439 4.342376 2.936232 9.932569 4.233660 14 C 4.599306 5.839093 2.466974 10.019210 5.691045 15 C 5.704440 6.833320 3.156328 10.327284 6.707236 16 C 4.710471 6.397714 1.304290 8.879952 5.968030 17 C 5.996130 8.001295 2.305012 7.760184 7.316597 18 C 5.206862 7.320614 1.376171 6.856121 6.511071 19 C 8.152246 10.289601 6.471216 1.163350 9.004931 20 C 5.574346 7.804103 2.454857 5.389468 6.796821 21 C 6.461353 8.718336 3.724411 4.831537 7.647329 22 C 7.174219 9.428678 4.867731 3.509043 8.249701 23 C 7.105846 9.309488 5.075063 2.592283 8.080125 24 C 6.307348 8.456516 4.238822 3.509303 7.275949 25 C 5.491217 7.665106 2.858261 4.832204 6.594060 26 C 3.957202 4.230321 4.394356 11.253175 4.541247 27 C 4.285951 4.257666 5.157056 11.402379 4.592376 28 C 5.350065 4.781170 6.511978 12.711338 5.402354 29 C 6.050705 5.253997 7.185975 13.809658 6.094423 30 C 5.822869 5.227442 6.663071 13.695304 6.055183 31 C 4.846008 4.735332 5.331351 12.482860 5.328983 32 H 2.100625 2.150666 6.334716 9.547781 1.081667 33 H 3.230928 2.150416 6.103816 12.181876 3.146738 34 H 3.243108 4.991757 1.871847 8.084179 4.357721 35 H 5.084457 6.085147 3.317764 10.924887 6.118963 36 H 6.860057 8.892970 3.349007 7.722100 8.169877 37 H 6.823486 9.041540 4.066005 5.637484 8.039283 38 H 7.994571 10.234999 5.828121 3.490093 9.041227 39 H 6.579946 8.606270 4.881069 3.490952 7.420826 40 H 5.109725 7.161980 2.511452 5.648263 6.180052 41 H 4.072221 4.329053 4.902322 10.586746 4.387563 42 H 6.987851 5.959528 8.262293 14.807532 6.901852 43 H 6.627981 5.917323 7.425743 14.614053 6.839259 44 H 3.262675 3.967539 4.052636 10.891576 4.125049 45 H 2.527349 4.201093 2.745518 9.134503 3.762615 46 H 5.591154 6.853125 2.959127 9.580190 6.575816 47 H 6.617722 7.836889 3.472848 10.541529 7.685004 48 H 6.028969 6.810033 4.157516 11.270940 6.880153 11 12 13 14 15 11 C 0.000000 12 C 2.515771 0.000000 13 C 3.324616 1.554222 0.000000 14 C 4.741729 2.544915 1.562860 0.000000 15 C 5.811137 3.913761 2.553552 1.532997 0.000000 16 C 5.413849 2.953153 2.505731 1.501884 2.481028 17 C 7.162725 4.732638 4.781303 3.914689 4.691838 18 C 6.619499 4.331707 4.226564 3.661955 4.345263 19 C 10.280801 8.883318 8.850641 8.888965 9.227988 20 C 7.321050 5.299352 5.225552 4.916097 5.463664 21 C 8.295328 6.323323 6.462106 6.129649 6.763728 22 C 9.166609 7.399342 7.522798 7.323877 7.871943 23 C 9.169364 7.597788 7.555069 7.514600 7.902860 24 C 8.297952 6.772606 6.532881 6.569563 6.831071 25 C 7.331668 5.582475 5.284247 5.209774 5.523474 26 C 3.187089 2.502826 1.520208 2.534755 3.001390 27 C 3.557522 3.558767 2.529382 3.631769 3.688125 28 C 4.185429 4.691580 3.804259 4.784191 4.697675 29 C 4.494133 5.048807 4.347020 5.135727 5.138162 30 C 4.200514 4.366724 3.844401 4.425716 4.666243 31 C 3.551872 3.092122 2.557075 3.118732 3.625089 32 H 3.131246 4.454038 5.157542 6.595830 7.552597 33 H 1.080664 2.847597 3.526525 4.801368 5.821340 34 H 4.364744 2.663511 1.921354 2.472135 3.048942 35 H 4.863027 2.745062 2.170143 1.093044 2.158205 36 H 8.081080 5.685934 5.840125 4.953267 5.697654 37 H 8.534813 6.468572 6.753665 6.299219 7.052476 38 H 9.998032 8.254005 8.482715 8.257840 8.857733 39 H 8.554664 7.242242 6.880379 7.045075 7.164537 40 H 6.798189 5.117219 4.578735 4.582193 4.735977 41 H 3.863775 3.802599 2.722960 3.875163 3.838176 42 H 5.318137 6.093954 5.431341 6.189485 6.109496 43 H 4.863884 5.049450 4.694523 5.099556 5.379638 44 H 2.727865 1.090508 2.193506 2.811138 4.225809 45 H 3.309894 1.091115 2.181702 2.753212 4.188189 46 H 5.988420 4.210902 2.772400 2.166508 1.092399 47 H 6.772870 4.711506 3.507575 2.172276 1.092945 48 H 5.768977 4.233587 2.815854 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726416 6.610153 5.692775 0.000000 20 C 3.590448 2.535615 1.466761 4.226117 0.000000 21 C 4.716929 3.032160 2.500745 3.716796 1.403202 22 C 5.971900 4.410158 3.771767 2.451249 2.424116 23 C 6.314502 5.205639 4.263852 1.428932 2.797185 24 C 5.532192 4.942879 3.760028 2.451194 2.424734 25 C 4.148585 3.760438 2.481919 3.717147 1.402993 26 C 3.850543 6.217395 5.715598 10.202034 6.705089 27 C 4.868774 7.214293 6.515894 10.419012 7.308432 28 C 6.129091 8.515550 7.875196 11.751063 8.693014 29 C 6.577131 8.977059 8.523960 12.809246 9.494925 30 C 5.864790 8.201904 7.933822 12.641622 9.044845 31 C 4.514011 6.830175 6.574582 11.406408 7.713088 32 H 6.758710 7.926867 7.031297 8.800943 7.105711 33 H 5.676862 7.564048 7.156354 11.193141 8.008729 34 H 2.412580 4.131547 3.108342 7.020824 3.706416 35 H 2.121051 4.272452 4.332268 9.781110 5.694182 36 H 3.491442 1.081058 2.215522 6.611645 2.942264 37 H 4.824478 2.746881 2.727973 4.584403 2.163215 38 H 6.862376 5.077626 4.648240 2.673125 3.409001 39 H 6.175216 5.882383 4.631249 2.673440 3.409764 40 H 3.766964 4.026881 2.681387 4.593311 2.152999 41 H 4.889193 7.110244 6.236240 9.646790 6.839689 42 H 7.644923 10.048577 9.603925 13.824366 10.567540 43 H 6.510089 8.765728 8.639056 13.542078 9.826073 44 H 3.359280 5.080064 4.953188 9.799772 6.063420 45 H 2.559112 3.872547 3.486212 8.044700 4.415632 46 H 2.756284 4.797753 4.168789 8.517904 5.050189 47 H 2.702931 4.532664 4.420975 9.432968 5.596819 48 H 3.435156 5.726838 5.396878 10.189247 6.502773 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967978 8.999644 8.949175 7.849387 6.649530 27 C 8.626951 9.520549 9.268557 8.057356 6.989107 28 C 10.013249 10.904851 10.627429 9.395440 8.354288 29 C 10.780189 11.772928 11.622212 10.444004 9.319459 30 C 10.267462 11.363564 11.376842 10.291308 9.073640 31 C 8.911899 10.034652 10.110749 9.076579 7.823970 32 H 7.865382 8.297419 8.020971 7.270818 6.783071 33 H 9.012761 9.970618 10.030391 9.139848 8.091163 34 H 5.029805 5.920528 5.767948 4.661177 3.470787 35 H 6.797959 8.064103 8.383658 7.524502 6.151328 36 H 2.940043 4.261536 5.278861 5.290431 4.290539 37 H 1.085433 2.135515 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144949 1.084694 41 H 8.174258 8.951526 8.567820 7.305559 6.341035 42 H 11.858755 12.839033 12.658813 11.460792 10.359803 43 H 11.003318 12.152299 12.248383 11.207900 9.956662 44 H 7.008995 8.164331 8.485002 7.726782 6.498040 45 H 5.334387 6.431920 6.740072 6.042506 4.861860 46 H 6.414691 7.393624 7.255639 6.089193 4.861871 47 H 6.811100 7.960421 8.092334 7.110067 5.798248 48 H 7.818067 8.910432 8.888891 7.764421 6.488264 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507299 5.412229 6.187552 6.972853 7.047376 33 H 3.029400 3.508778 3.876230 3.858900 3.416972 34 H 3.192587 3.612352 4.998961 5.878809 5.632095 35 H 2.761866 4.048080 5.009122 5.062320 4.101979 36 H 7.271814 8.289962 9.586953 10.019026 9.199572 37 H 8.272366 9.073386 10.446771 11.099633 10.461947 38 H 9.975263 10.539594 11.924885 12.764242 12.310582 39 H 8.075252 8.096821 9.378975 10.520020 10.510154 40 H 5.840291 6.067378 7.410403 8.422126 8.265132 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383489 2.165420 1.084906 44 H 2.739428 3.977594 4.907961 4.960366 4.030939 45 H 3.453173 4.465101 5.683947 6.108619 5.413806 46 H 3.330034 3.685491 4.786079 5.491234 5.257725 47 H 4.009206 4.748954 5.679608 6.002462 5.433544 48 H 2.665091 3.207623 3.966939 4.283530 3.885935 31 32 33 34 35 31 C 0.000000 32 H 6.363734 0.000000 33 H 2.966036 4.162851 0.000000 34 H 4.428285 4.985622 4.936297 0.000000 35 H 2.822193 7.099961 4.713789 3.478325 0.000000 36 H 7.829352 8.731964 8.488230 5.171439 5.219358 37 H 9.082494 8.325754 9.186863 5.558687 6.815443 38 H 10.966879 9.046318 10.806827 6.942788 8.936767 39 H 9.374286 7.323937 9.421137 4.961533 8.060669 40 H 7.073770 6.435773 7.515804 2.703043 5.604243 41 H 3.371248 5.057621 4.094051 3.176234 4.531426 42 H 3.392061 7.729951 4.620951 6.934224 6.071505 43 H 2.137773 7.851817 3.940335 6.552803 4.572819 44 H 2.797352 5.163322 2.684255 3.641854 2.564915 45 H 4.096413 4.613592 3.793028 2.552825 3.055633 46 H 4.260106 7.310225 6.158656 2.615573 3.063796 47 H 4.433334 8.529888 6.745867 3.862378 2.517328 48 H 3.079622 7.765002 5.621531 3.717257 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324846 0.000000 38 H 4.726962 2.462525 0.000000 39 H 6.304209 4.963924 4.307899 0.000000 40 H 4.757360 4.302272 4.962781 2.477741 0.000000 41 H 8.185449 8.732001 9.991584 7.243209 5.377441 42 H 11.087159 12.184156 13.834830 11.494575 9.442845 43 H 9.714934 11.114601 13.068614 11.478519 9.188234 44 H 5.965973 7.011593 8.965292 8.253407 6.074687 45 H 4.771304 5.428327 7.243975 6.627388 4.575217 46 H 5.813990 6.860846 8.424719 6.308648 3.967740 47 H 5.432688 7.011838 8.900467 7.515354 5.117006 48 H 6.732077 8.111633 9.907422 8.018037 5.634602 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465625 5.956980 4.509835 0.000000 45 H 4.539663 7.164246 6.067668 1.773165 0.000000 46 H 3.523839 6.455147 6.092756 4.758795 4.400551 47 H 4.916976 6.925707 6.014404 4.911379 4.844922 48 H 3.563084 5.188413 4.586177 4.420200 4.745669 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327057 0.0737501 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8659535918 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8115471498 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= -0.000022 -0.000002 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2396. 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 3.11D-15 for 127. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3336 928. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000232 -0.000003052 -0.000001857 2 9 -0.000000559 -0.000001559 -0.000001080 3 9 0.000002197 0.000002618 0.000001245 4 8 0.000000617 0.000000919 0.000000037 5 7 -0.000002170 0.000001007 0.000000771 6 7 -0.000002014 0.000001208 0.000001216 7 7 -0.000002918 0.000002187 0.000001766 8 7 0.000000302 -0.000000903 -0.000000651 9 7 0.000000081 0.000001983 0.000001197 10 6 -0.000002766 0.000002305 0.000002152 11 6 -0.000002418 0.000000972 0.000001158 12 6 -0.000001420 -0.000000429 0.000000052 13 6 0.000000169 -0.000000062 -0.000000153 14 6 0.000000725 -0.000001321 -0.000000927 15 6 0.000002283 -0.000001037 -0.000001031 16 6 0.000000360 -0.000001732 -0.000001154 17 6 -0.000000427 -0.000002508 -0.000001635 18 6 0.000000079 -0.000001396 -0.000000798 19 6 0.000000185 0.000001397 0.000000908 20 6 0.000000029 -0.000000670 -0.000000392 21 6 -0.000000714 -0.000001017 -0.000000650 22 6 -0.000000517 -0.000000457 -0.000000154 23 6 -0.000000040 0.000000735 0.000000493 24 6 0.000000762 0.000001098 0.000000564 25 6 0.000000751 0.000000382 0.000000117 26 6 0.000000629 0.000000127 0.000000134 27 6 0.000001216 0.000001225 0.000000594 28 6 0.000001269 0.000001622 0.000000874 29 6 0.000001187 0.000000846 0.000000309 30 6 0.000000512 -0.000000240 -0.000000219 31 6 0.000000095 -0.000000464 -0.000000383 32 1 -0.000002963 0.000003073 0.000002476 33 1 -0.000002264 0.000000695 0.000000892 34 1 0.000000609 0.000000343 0.000000305 35 1 0.000000338 -0.000002027 -0.000001308 36 1 -0.000000648 -0.000003155 -0.000001856 37 1 -0.000001298 -0.000001864 -0.000000965 38 1 -0.000001224 -0.000000673 -0.000000215 39 1 0.000001375 0.000001922 0.000000997 40 1 0.000001319 0.000000718 0.000000199 41 1 0.000001466 0.000001819 0.000000946 42 1 0.000001351 0.000001135 0.000000517 43 1 0.000000133 -0.000000817 -0.000000544 44 1 -0.000001804 -0.000001048 -0.000000313 45 1 -0.000001694 -0.000000543 -0.000000048 46 1 0.000002727 -0.000000442 -0.000000763 47 1 0.000002722 -0.000001960 -0.000001735 48 1 0.000002603 -0.000000963 -0.000001088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003155 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000505 RMS 0.000000072 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= -6.37D-12 DEPred=-1.28D-11 R= 4.97D-01 Trust test= 4.97D-01 RLast= 8.02D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-6.37101515D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.39759524D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002267 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 0.00000 0.00000 0.00000 0.00000 3.27922 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R4 2.54428 0.00000 0.00000 0.00000 0.00000 2.54429 R5 2.65515 -0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.84976 0.00000 0.00000 0.00000 0.00000 1.84976 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54119 -0.00000 0.00000 -0.00000 -0.00000 2.54119 R9 2.72580 -0.00000 0.00000 -0.00000 -0.00000 2.72580 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49830 -0.00000 0.00000 -0.00000 -0.00000 2.49830 R13 2.46475 -0.00000 0.00000 -0.00000 -0.00000 2.46475 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06076 -0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70029 0.00000 0.00000 0.00000 0.00000 2.70029 R33 2.65167 -0.00000 0.00000 -0.00000 -0.00000 2.65167 R34 2.65127 -0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65140 -0.00000 0.00000 -0.00000 -0.00000 2.65140 R38 2.05055 -0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64971 -0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 -0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 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 1.56443 0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85047 0.00000 0.00000 0.00000 0.00000 1.85047 A3 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11243 0.00000 0.00000 0.00000 0.00000 2.11243 A5 2.25108 -0.00000 0.00000 -0.00000 -0.00000 2.25108 A6 1.78642 -0.00000 0.00000 -0.00000 -0.00000 1.78642 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96125 0.00000 0.00000 0.00000 0.00000 1.96125 A9 2.01067 -0.00000 0.00000 0.00000 0.00000 2.01067 A10 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15103 -0.00000 0.00000 -0.00000 -0.00000 2.15103 A12 1.92756 0.00000 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 1.94258 -0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90267 0.00000 0.00000 -0.00000 -0.00000 1.90267 A17 1.86640 0.00000 0.00000 0.00000 0.00000 1.86640 A18 1.93475 0.00000 0.00000 -0.00000 -0.00000 1.93474 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89779 -0.00000 0.00000 -0.00000 -0.00000 1.89779 A21 1.91674 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.366044D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995442 7.984300 6.706317 2 9 0 -2.014303 10.796734 2.824208 3 9 0 2.463746 9.476361 0.054287 4 8 0 1.049214 8.394194 4.507369 5 7 0 1.083032 11.160040 5.095507 6 7 0 2.108703 10.875576 5.924530 7 7 0 2.700846 12.490060 4.453913 8 7 0 -0.529433 7.361495 6.476605 9 7 0 3.814984 4.264223 11.912592 10 6 0 3.051101 11.699998 5.501640 11 6 0 1.454051 12.115007 4.224471 12 6 0 -0.144468 10.404107 5.144610 13 6 0 -0.084090 9.167661 4.204844 14 6 0 -1.387654 8.322018 4.372606 15 6 0 -1.376626 7.099755 3.447388 16 6 0 -1.519684 7.874236 5.800091 17 6 0 -2.201416 7.296721 8.061962 18 6 0 -0.888169 7.035719 7.764636 19 6 0 3.016085 4.736447 11.211059 20 6 0 0.111761 6.450621 8.664184 21 6 0 -0.089855 6.417306 10.052426 22 6 0 0.857270 5.852850 10.892013 23 6 0 2.034526 5.316014 10.349379 24 6 0 2.251846 5.351021 8.964597 25 6 0 1.295142 5.914786 8.134202 26 6 0 0.062859 9.644520 2.768863 27 6 0 1.203653 9.323510 2.033394 28 6 0 1.350577 9.800495 0.738776 29 6 0 0.394186 10.599686 0.128432 30 6 0 -0.749339 10.926287 0.851621 31 6 0 -0.894013 10.448220 2.145031 32 1 0 4.024369 11.736143 5.972222 33 1 0 0.792760 12.501756 3.462268 34 1 0 0.850016 7.941962 5.352327 35 1 0 -2.242499 8.956743 4.125405 36 1 0 -2.739547 7.104415 8.979632 37 1 0 -0.985673 6.851875 10.484659 38 1 0 0.697492 5.832418 11.965097 39 1 0 3.163809 4.934625 8.549071 40 1 0 1.454551 5.937032 7.061515 41 1 0 1.972610 8.706131 2.481049 42 1 0 0.543398 10.955660 -0.885223 43 1 0 -1.529816 11.547838 0.425534 44 1 0 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6.302315 9.520369 4.940261 5.874750 18 C 2.541740 6.310407 8.754516 4.026003 5.293383 19 C 8.184113 11.505266 12.134473 7.885883 9.077401 20 C 3.979965 7.583809 9.424291 4.683525 5.988109 21 C 4.700464 8.667758 10.762968 5.996101 6.959902 22 C 6.075074 9.888246 11.539796 6.874515 7.862361 23 C 6.759603 10.151823 11.112229 6.676460 7.915879 24 C 6.290311 9.249875 9.821251 5.529386 7.076771 25 C 4.973013 7.936112 8.907047 4.400212 6.065587 26 C 5.254815 2.375976 3.627872 2.357672 2.958180 27 C 6.423557 3.626433 2.351183 2.647269 3.572664 28 C 7.602499 4.082148 1.346378 4.033707 4.571767 29 C 7.848464 3.620339 2.355936 4.946549 5.045824 30 C 6.926595 2.346916 3.614131 4.796955 4.628476 31 C 5.593946 1.355652 4.073115 3.684535 3.622252 32 H 7.993307 6.874448 6.524118 4.708074 3.122816 33 H 6.729170 3.345717 4.853818 4.246183 2.133525 34 H 4.077086 4.769217 5.746976 0.978850 3.236708 35 H 2.858964 2.265117 6.244417 3.361210 4.105456 36 H 2.451050 7.214462 10.600103 6.001615 6.793132 37 H 4.426899 8.677702 11.295091 6.499809 7.202971 38 H 6.776661 10.749611 12.580357 7.893296 8.701923 39 H 7.115661 9.692844 9.658096 5.724988 7.417043 40 H 4.911202 7.321504 7.914959 3.567297 5.593123 41 H 6.561667 4.514848 2.592999 2.248541 3.694375 42 H 8.887285 4.508543 2.599758 5.991411 6.008503 43 H 7.368520 2.559789 4.514131 5.766996 5.365260 44 H 4.108697 2.313061 6.128136 3.364916 2.072394 45 H 3.472754 3.844704 6.735616 2.717703 2.046492 46 H 4.221845 4.646604 5.538222 2.604086 5.144199 47 H 3.518549 4.379305 6.626880 3.933269 5.938442 48 H 4.646069 3.475183 4.927565 3.337889 5.216111 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428692 6.389692 0.000000 9 N 9.081755 11.159641 7.616889 0.000000 10 C 1.321598 1.358164 5.709062 9.847567 0.000000 11 C 2.203397 1.322046 5.621583 11.239040 2.086615 12 C 2.430501 3.595007 3.343636 9.958967 3.466766 13 C 3.268430 4.342377 2.936232 9.932565 4.233655 14 C 4.599308 5.839094 2.466973 10.019208 5.691046 15 C 5.704434 6.833320 3.156326 10.327281 6.707232 16 C 4.710490 6.397726 1.304289 8.879951 5.968048 17 C 5.996161 8.001310 2.305012 7.760184 7.316627 18 C 5.206893 7.320639 1.376171 6.856120 6.511106 19 C 8.152278 10.289651 6.471215 1.163350 9.004984 20 C 5.574379 7.804138 2.454857 5.389467 6.796864 21 C 6.461374 8.718354 3.724409 4.831537 7.647358 22 C 7.174242 9.428704 4.867729 3.509044 8.249736 23 C 7.105879 9.309535 5.075062 2.592283 8.080176 24 C 6.307393 8.456580 4.238823 3.509302 7.276014 25 C 5.491263 7.665166 2.858263 4.832204 6.594122 26 C 3.957172 4.230303 4.394356 11.253169 4.541217 27 C 4.285903 4.257645 5.157055 11.402368 4.592330 28 C 5.350009 4.781133 6.511976 12.711325 5.402293 29 C 6.050655 5.253949 7.185976 13.809648 6.094362 30 C 5.822832 5.227396 6.663073 13.695299 6.055134 31 C 4.845983 4.735299 5.331353 12.482857 5.328950 32 H 2.100625 2.150666 6.334750 9.547850 1.081667 33 H 3.230928 2.150416 6.103827 12.181903 3.146738 34 H 3.243116 4.991785 1.871850 8.084175 4.357741 35 H 5.084459 6.085138 3.317763 10.924886 6.118960 36 H 6.860090 8.892985 3.349006 7.722099 8.169909 37 H 6.823497 9.041540 4.066001 5.637485 8.039298 38 H 7.994587 10.235014 5.828119 3.490094 9.041253 39 H 6.579997 8.606350 4.881070 3.490951 7.420903 40 H 5.109781 7.162054 2.511455 5.648263 6.180126 41 H 4.072170 4.329046 4.902319 10.586732 4.387522 42 H 6.987798 5.959475 8.262293 14.807520 6.901785 43 H 6.627949 5.917273 7.425745 14.614049 6.839211 44 H 3.262680 3.967534 4.052627 10.891567 4.125050 45 H 2.527359 4.201095 2.745522 9.134493 3.762622 46 H 5.591147 6.853134 2.959125 9.580186 6.575816 47 H 6.617722 7.836889 3.472847 10.541527 7.685004 48 H 6.028954 6.810024 4.157514 11.270936 6.880138 11 12 13 14 15 11 C 0.000000 12 C 2.515770 0.000000 13 C 3.324622 1.554222 0.000000 14 C 4.741729 2.544916 1.562861 0.000000 15 C 5.811139 3.913760 2.553551 1.532996 0.000000 16 C 5.413854 2.953155 2.505731 1.501884 2.481028 17 C 7.162727 4.732634 4.781301 3.914689 4.691840 18 C 6.619511 4.331705 4.226563 3.661955 4.345264 19 C 10.280832 8.883314 8.850637 8.888963 9.227985 20 C 7.321069 5.299349 5.225549 4.916097 5.463664 21 C 8.295330 6.323308 6.462097 6.129646 6.763730 22 C 9.166617 7.399329 7.522789 7.323875 7.871944 23 C 9.169392 7.597784 7.555066 7.514598 7.902858 24 C 8.297998 6.772614 6.532884 6.569563 6.831067 25 C 7.331711 5.582485 5.284252 5.209775 5.523469 26 C 3.187085 2.502825 1.520208 2.534757 3.001391 27 C 3.557523 3.558762 2.529381 3.631772 3.688131 28 C 4.185420 4.691575 3.804258 4.784195 4.697681 29 C 4.494112 5.048806 4.347020 5.135732 5.138168 30 C 4.200487 4.366725 3.844402 4.425720 4.666245 31 C 3.551852 3.092125 2.557077 3.118735 3.625089 32 H 3.131246 4.454039 5.157534 6.595832 7.552591 33 H 1.080664 2.847595 3.526539 4.801367 5.821346 34 H 4.364770 2.663513 1.921355 2.472137 3.048941 35 H 4.863016 2.745064 2.170144 1.093044 2.158205 36 H 8.081080 5.685930 5.840123 4.953268 5.697658 37 H 8.534798 6.468548 6.753650 6.299214 7.052480 38 H 9.998030 8.253986 8.482702 8.257836 8.857735 39 H 8.554725 7.242257 6.880388 7.045076 7.164531 40 H 6.798249 5.117240 4.578749 4.582195 4.735969 41 H 3.863787 3.802591 2.722957 3.875165 3.838182 42 H 5.318114 6.093952 5.431341 6.189491 6.109502 43 H 4.863853 5.049454 4.694524 5.099559 5.379639 44 H 2.727857 1.090508 2.193505 2.811131 4.225803 45 H 3.309892 1.091115 2.181703 2.753221 4.188195 46 H 5.988431 4.210901 2.772399 2.166508 1.092399 47 H 6.772870 4.711506 3.507575 2.172276 1.092945 48 H 5.768975 4.233586 2.815853 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726415 6.610153 5.692775 0.000000 20 C 3.590448 2.535615 1.466760 4.226117 0.000000 21 C 4.716928 3.032162 2.500745 3.716797 1.403202 22 C 5.971899 4.410160 3.771767 2.451250 2.424116 23 C 6.314501 5.205639 4.263852 1.428933 2.797185 24 C 5.532191 4.942877 3.760028 2.451194 2.424733 25 C 4.148585 3.760436 2.481918 3.717147 1.402993 26 C 3.850545 6.217395 5.715597 10.202029 6.705087 27 C 4.868775 7.214292 6.515892 10.419002 7.308426 28 C 6.129093 8.515550 7.875194 11.751052 8.693009 29 C 6.577134 8.977061 8.523961 12.809237 9.494923 30 C 5.864794 8.201908 7.933824 12.641617 9.044844 31 C 4.514014 6.830177 6.574584 11.406406 7.713088 32 H 6.758733 7.926909 7.031341 8.801011 7.105765 33 H 5.676861 7.564038 7.156357 11.193166 8.008740 34 H 2.412583 4.131548 3.108343 7.020821 3.706415 35 H 2.121051 4.272452 4.332268 9.781109 5.694181 36 H 3.491443 1.081058 2.215521 6.611644 2.942263 37 H 4.824476 2.746886 2.727972 4.584403 2.163214 38 H 6.862375 5.077629 4.648240 2.673125 3.409001 39 H 6.175217 5.882381 4.631248 2.673439 3.409764 40 H 3.766964 4.026877 2.681386 4.593311 2.152999 41 H 4.889193 7.110241 6.236235 9.646777 6.839681 42 H 7.644927 10.048580 9.603925 13.824356 10.567537 43 H 6.510094 8.765733 8.639059 13.542076 9.826074 44 H 3.359270 5.080048 4.953175 9.799763 6.063409 45 H 2.559122 3.872550 3.486213 8.044691 4.415628 46 H 2.756283 4.797755 4.168790 8.517900 5.050189 47 H 2.702931 4.532669 4.420977 9.432967 5.596820 48 H 3.435155 5.726841 5.396879 10.189244 6.502772 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411227 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967969 8.999635 8.949171 7.849390 6.649534 27 C 8.626938 9.520536 9.268548 8.057354 6.989108 28 C 10.013236 10.904837 10.627420 9.395437 8.354288 29 C 10.780179 11.772917 11.622206 10.444003 9.319461 30 C 10.267455 11.363557 11.376839 10.291311 9.073644 31 C 8.911893 10.034646 10.110747 9.076583 7.823976 32 H 7.865427 8.297469 8.021037 7.270896 6.783144 33 H 9.012754 9.970618 10.030412 9.139889 8.091201 34 H 5.029798 5.920520 5.767946 4.661180 3.470794 35 H 6.797955 8.064100 8.383657 7.524503 6.151329 36 H 2.940046 4.261538 5.278859 5.290426 4.290534 37 H 1.085433 2.135516 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144950 1.084695 41 H 8.174242 8.951509 8.567809 7.305555 6.341034 42 H 11.858745 12.839021 12.658805 11.460791 10.359804 43 H 11.003313 12.152294 12.248382 11.207904 9.956667 44 H 7.008971 8.164310 8.484992 7.726783 6.498042 45 H 5.334370 6.431904 6.740064 6.042509 4.861867 46 H 6.414693 7.393625 7.255637 6.089187 4.861865 47 H 6.811108 7.960427 8.092334 7.110060 5.798240 48 H 7.818068 8.910432 8.888889 7.764417 6.488259 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789203 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507263 5.412172 6.187475 6.972778 7.047318 33 H 3.029416 3.508812 3.876259 3.858911 3.416964 34 H 3.192586 3.612347 4.998956 5.878806 5.632094 35 H 2.761869 4.048085 5.009128 5.062328 4.101986 36 H 7.271814 8.289960 9.586953 10.019030 9.199576 37 H 8.272352 9.073368 10.446754 11.099619 10.461936 38 H 9.975250 10.539576 11.924867 12.764227 12.310572 39 H 8.075259 8.096825 9.378977 10.520023 10.510160 40 H 5.840303 6.067387 7.410411 8.422135 8.265142 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383488 2.165421 1.084906 44 H 2.739432 3.977597 4.907967 4.960376 4.030951 45 H 3.453173 4.465093 5.683940 6.108618 5.413812 46 H 3.330034 3.685494 4.786083 5.491236 5.257725 47 H 4.009207 4.748960 5.679615 6.002469 5.433547 48 H 2.665092 3.207631 3.966948 4.283536 3.885936 31 32 33 34 35 31 C 0.000000 32 H 6.363695 0.000000 33 H 2.966029 4.162851 0.000000 34 H 4.428286 4.985639 4.936327 0.000000 35 H 2.822197 7.099959 4.713774 3.478328 0.000000 36 H 7.829356 8.732009 8.488215 5.171440 5.219358 37 H 9.082483 8.325784 9.186836 5.558676 6.815438 38 H 10.966870 9.046361 10.806815 6.942778 8.936763 39 H 9.374294 7.324026 9.421195 4.961541 8.060671 40 H 7.073782 6.435853 7.515859 2.703060 5.604246 41 H 3.371248 5.057566 4.094094 3.176226 4.531430 42 H 3.392062 7.729868 4.620960 6.934221 6.071514 43 H 2.137773 7.851762 3.940314 6.552803 4.572825 44 H 2.797363 5.163324 2.684241 3.641853 2.564908 45 H 4.096421 4.613601 3.793022 2.552824 3.055646 46 H 4.260104 7.310222 6.158673 2.615569 3.063796 47 H 4.433335 8.529888 6.745867 3.862378 2.517328 48 H 3.079620 7.764982 5.621537 3.717255 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324856 0.000000 38 H 4.726966 2.462525 0.000000 39 H 6.304203 4.963924 4.307898 0.000000 40 H 4.757353 4.302272 4.962781 2.477742 0.000000 41 H 8.185445 8.731980 9.991563 7.243211 5.377450 42 H 11.087163 12.184142 13.834814 11.494578 9.442853 43 H 9.714940 11.114592 13.068605 11.478526 9.188244 44 H 5.965957 7.011559 8.965265 8.253416 6.074700 45 H 4.771306 5.428302 7.243952 6.627396 4.575235 46 H 5.813993 6.860851 8.424721 6.308639 3.967729 47 H 5.432695 7.011849 8.900475 7.515343 5.116991 48 H 6.732080 8.111635 9.907423 8.018031 5.634595 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465625 5.956990 4.509848 0.000000 45 H 4.539650 7.164245 6.067677 1.773165 0.000000 46 H 3.523845 6.455150 6.092755 4.758789 4.400553 47 H 4.916983 6.925715 6.014406 4.911372 4.844931 48 H 3.563093 5.188420 4.586176 4.420196 4.745674 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327058 0.0737501 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8660630101 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8116565179 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= 0.000022 0.000002 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1879. 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 3.55D-15 for 1879. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 2789 2670. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000198 -0.000002977 -0.000001907 2 9 -0.000000438 -0.000001632 -0.000000758 3 9 0.000002031 0.000002639 0.000001345 4 8 0.000000635 0.000000572 0.000000715 5 7 -0.000001902 0.000000365 0.000000832 6 7 -0.000002484 0.000001672 0.000001427 7 7 -0.000002723 0.000002122 0.000001990 8 7 0.000000574 -0.000000871 -0.000000636 9 7 0.000000175 0.000001963 0.000001270 10 6 -0.000002671 0.000002295 0.000001751 11 6 -0.000002348 0.000001322 0.000001153 12 6 -0.000001432 -0.000000293 -0.000000007 13 6 0.000000095 -0.000000272 -0.000000106 14 6 0.000000796 -0.000001269 -0.000000997 15 6 0.000002310 -0.000001257 -0.000001254 16 6 0.000000375 -0.000001516 -0.000001047 17 6 -0.000000301 -0.000002589 -0.000001479 18 6 -0.000000045 -0.000001381 -0.000000977 19 6 0.000000027 0.000001405 0.000000842 20 6 0.000000026 -0.000000681 -0.000000479 21 6 -0.000000674 -0.000001100 -0.000000449 22 6 -0.000000825 -0.000000305 -0.000000092 23 6 0.000000200 0.000000665 0.000000366 24 6 0.000000835 0.000001091 0.000000542 25 6 0.000000786 0.000000436 0.000000130 26 6 0.000000364 0.000000235 -0.000000096 27 6 0.000001135 0.000001293 0.000000584 28 6 0.000001668 0.000001536 0.000000613 29 6 0.000001052 0.000000877 0.000000385 30 6 0.000000391 -0.000000199 -0.000000222 31 6 0.000000216 -0.000000618 -0.000000355 32 1 -0.000003043 0.000003033 0.000002489 33 1 -0.000002328 0.000000691 0.000000813 34 1 0.000000494 0.000000566 0.000000075 35 1 0.000000370 -0.000001937 -0.000001349 36 1 -0.000000748 -0.000003132 -0.000001899 37 1 -0.000001295 -0.000001905 -0.000000970 38 1 -0.000001240 -0.000000689 -0.000000210 39 1 0.000001378 0.000001942 0.000000970 40 1 0.000001341 0.000000695 0.000000226 41 1 0.000001442 0.000001870 0.000000877 42 1 0.000001380 0.000001148 0.000000447 43 1 0.000000177 -0.000000818 -0.000000552 44 1 -0.000001868 -0.000000994 -0.000000338 45 1 -0.000001722 -0.000000715 -0.000000141 46 1 0.000002692 -0.000000422 -0.000000758 47 1 0.000002731 -0.000001902 -0.000001701 48 1 0.000002590 -0.000000960 -0.000001067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003132 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 0.000000548 RMS 0.000000077 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= -7.28D-12 DEPred=-1.37D-11 R= 5.33D-01 Trust test= 5.33D-01 RLast= 8.19D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-7.18061090D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.39759560D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002325 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 -0.00000 0.00000 -0.00000 -0.00000 3.27922 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R4 2.54429 -0.00000 0.00000 -0.00000 -0.00000 2.54428 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.84976 -0.00000 0.00000 -0.00000 -0.00000 1.84976 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54119 0.00000 0.00000 0.00000 0.00000 2.54119 R9 2.72580 0.00000 0.00000 0.00000 0.00000 2.72580 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49830 0.00000 0.00000 0.00000 0.00000 2.49830 R13 2.46475 0.00000 0.00000 0.00000 0.00000 2.46475 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 -0.00000 0.00000 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2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65140 0.00000 0.00000 0.00000 0.00000 2.65140 R38 2.05055 0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64971 0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 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 1.56443 -0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85047 -0.00000 0.00000 -0.00000 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-0.00000 -0.00000 0.03241 D103 0.00100 -0.00000 0.00000 -0.00000 -0.00000 0.00100 D104 3.13693 -0.00000 0.00000 0.00000 0.00000 3.13693 D105 -0.02773 0.00000 0.00000 0.00000 0.00000 -0.02773 D106 3.10240 0.00000 0.00000 0.00000 0.00000 3.10241 D107 -3.13141 0.00000 0.00000 0.00000 0.00000 -3.13141 D108 -0.00128 0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.13922 0.00000 0.00000 0.00000 0.00000 3.13922 D110 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D111 0.00334 0.00000 0.00000 0.00000 0.00000 0.00334 D112 -3.13584 0.00000 0.00000 -0.00000 -0.00000 -3.13584 D113 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D114 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D115 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 D116 3.14016 -0.00000 0.00000 -0.00000 -0.00000 3.14016 D117 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D120 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D121 3.13079 -0.00000 0.00000 0.00000 0.00000 3.13079 D122 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.468814D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995440 7.984302 6.706313 2 9 0 -2.014303 10.796741 2.824215 3 9 0 2.463720 9.476348 0.054262 4 8 0 1.049215 8.394200 4.507365 5 7 0 1.083040 11.160032 5.095515 6 7 0 2.108685 10.875574 5.924570 7 7 0 2.700881 12.490029 4.453943 8 7 0 -0.529429 7.361502 6.476603 9 7 0 3.814987 4.264235 11.912595 10 6 0 3.051103 11.699980 5.501691 11 6 0 1.454089 12.114983 4.224474 12 6 0 -0.144469 10.404112 5.144602 13 6 0 -0.084090 9.167664 4.204838 14 6 0 -1.387652 8.322021 4.372603 15 6 0 -1.376626 7.099756 3.447386 16 6 0 -1.519681 7.874242 5.800089 17 6 0 -2.201414 7.296722 8.061958 18 6 0 -0.888166 7.035724 7.764633 19 6 0 3.016088 4.736458 11.211061 20 6 0 0.111764 6.450627 8.664181 21 6 0 -0.089863 6.417291 10.052422 22 6 0 0.857262 5.852837 10.892010 23 6 0 2.034530 5.316024 10.349379 24 6 0 2.251861 5.351051 8.964600 25 6 0 1.295157 5.914814 8.134203 26 6 0 0.062854 9.644521 2.768855 27 6 0 1.203641 9.323506 2.033378 28 6 0 1.350557 9.800488 0.738758 29 6 0 0.394164 10.599681 0.128420 30 6 0 -0.749354 10.926287 0.851617 31 6 0 -0.894021 10.448223 2.145029 32 1 0 4.024358 11.736123 5.972297 33 1 0 0.792821 12.501726 3.462248 34 1 0 0.850016 7.941970 5.352324 35 1 0 -2.242498 8.956746 4.125402 36 1 0 -2.739547 7.104415 8.979627 37 1 0 -0.985691 6.851841 10.484653 38 1 0 0.697474 5.832388 11.965092 39 1 0 3.163833 4.934673 8.549076 40 1 0 1.454575 5.937075 7.061519 41 1 0 1.972600 8.706126 2.481029 42 1 0 0.543370 10.955652 -0.885236 43 1 0 -1.529833 11.547840 0.425535 44 1 0 -0.974922 11.057097 4.874113 45 1 0 -0.276434 10.078955 6.177748 46 1 0 -0.498370 6.482905 3.651088 47 1 0 -2.273728 6.494760 3.601390 48 1 0 -1.346474 7.412749 2.400483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893171 0.000000 3 F 8.733751 5.428514 0.000000 4 O 4.621972 4.241503 4.796040 0.000000 5 N 5.414234 3.858021 5.491385 2.827878 0.000000 6 N 5.917995 5.159211 6.045197 3.047649 1.349147 7 N 7.604132 5.268416 5.338137 4.416636 2.190415 8 N 2.553793 5.229307 7.394456 2.726991 4.351584 9 N 9.344848 12.619545 13.023522 8.918718 10.074131 10 C 7.198476 5.800264 5.913040 3.990541 2.080815 11 C 6.558991 3.965884 5.037104 3.753422 1.344738 12 C 4.052463 3.005768 5.794391 2.422953 1.442429 13 C 4.016675 2.878496 4.879949 1.405045 2.474880 14 C 2.853986 2.985705 5.900306 2.441658 3.831609 15 C 3.744807 3.802982 5.648871 2.946837 5.025150 16 C 1.735287 4.200176 7.172779 2.922451 4.250529 17 C 1.714940 6.302309 9.520370 4.940261 5.874741 18 C 2.541740 6.310401 8.754520 4.026003 5.293369 19 C 8.184113 11.505262 12.134490 7.885886 9.077383 20 C 3.979965 7.583804 9.424299 4.683525 5.988092 21 C 4.700463 8.667758 10.762984 5.996109 6.959901 22 C 6.075073 9.888245 11.539815 6.874522 7.862356 23 C 6.759603 10.151818 11.112243 6.676462 7.915861 24 C 6.290313 9.249866 9.821257 5.529381 7.076738 25 C 4.973014 7.936102 8.907049 4.400204 6.065553 26 C 5.254813 2.375975 3.627872 2.357674 2.958192 27 C 6.423555 3.626432 2.351183 2.647276 3.572682 28 C 7.602495 4.082149 1.346378 4.033714 4.571789 29 C 7.848458 3.620339 2.355936 4.946554 5.045847 30 C 6.926589 2.346917 3.614131 4.796958 4.628496 31 C 5.593941 1.355652 4.073115 3.684537 3.622266 32 H 7.993279 6.874467 6.524211 4.708074 3.122816 33 H 6.729189 3.345745 4.853780 4.246148 2.133525 34 H 4.077083 4.769211 5.746984 0.978850 3.236692 35 H 2.858963 2.265114 6.244409 3.361210 4.105459 36 H 2.451049 7.214454 10.600104 6.001615 6.793123 37 H 4.426897 8.677707 11.295111 6.499822 7.202983 38 H 6.776659 10.749613 12.580380 7.893307 8.701927 39 H 7.115663 9.692831 9.658098 5.724977 7.417000 40 H 4.911206 7.321490 7.914953 3.567279 5.593075 41 H 6.561667 4.514848 2.592999 2.248550 3.694389 42 H 8.887278 4.508544 2.599758 5.991416 6.008528 43 H 7.368512 2.559790 4.514131 5.766999 5.365279 44 H 4.108712 2.313046 6.128131 3.364916 2.072396 45 H 3.472743 3.844684 6.735627 2.717706 2.046491 46 H 4.221842 4.646607 5.538216 2.604089 5.144196 47 H 3.518544 4.379308 6.626870 3.933271 5.938440 48 H 4.646066 3.475190 4.927552 3.337892 5.216116 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428666 6.389667 0.000000 9 N 9.081724 11.159588 7.616891 0.000000 10 C 1.321598 1.358164 5.709032 9.847512 0.000000 11 C 2.203397 1.322046 5.621566 11.239007 2.086615 12 C 2.430500 3.595007 3.343635 9.958971 3.466765 13 C 3.268440 4.342376 2.936232 9.932569 4.233661 14 C 4.599306 5.839093 2.466974 10.019210 5.691045 15 C 5.704440 6.833320 3.156328 10.327283 6.707236 16 C 4.710470 6.397714 1.304290 8.879952 5.968029 17 C 5.996129 8.001294 2.305012 7.760184 7.316596 18 C 5.206861 7.320613 1.376171 6.856121 6.511070 19 C 8.152246 10.289600 6.471216 1.163350 9.004930 20 C 5.574345 7.804102 2.454857 5.389468 6.796820 21 C 6.461352 8.718335 3.724411 4.831537 7.647328 22 C 7.174218 9.428677 4.867731 3.509043 8.249700 23 C 7.105845 9.309487 5.075063 2.592283 8.080123 24 C 6.307347 8.456515 4.238822 3.509303 7.275948 25 C 5.491216 7.665105 2.858261 4.832204 6.594059 26 C 3.957203 4.230322 4.394356 11.253175 4.541248 27 C 4.285953 4.257667 5.157057 11.402380 4.592377 28 C 5.350067 4.781172 6.511978 12.711338 5.402356 29 C 6.050707 5.253999 7.185975 13.809658 6.094425 30 C 5.822870 5.227443 6.663071 13.695305 6.055184 31 C 4.846009 4.735333 5.331351 12.482860 5.328984 32 H 2.100625 2.150666 6.334715 9.547779 1.081667 33 H 3.230928 2.150416 6.103816 12.181876 3.146738 34 H 3.243107 4.991756 1.871847 8.084179 4.357721 35 H 5.084457 6.085148 3.317764 10.924887 6.118963 36 H 6.860056 8.892970 3.349007 7.722100 8.169876 37 H 6.823485 9.041540 4.066005 5.637484 8.039282 38 H 7.994570 10.234998 5.828121 3.490093 9.041225 39 H 6.579945 8.606268 4.881069 3.490952 7.420825 40 H 5.109724 7.161978 2.511452 5.648263 6.180051 41 H 4.072223 4.329053 4.902323 10.586747 4.387565 42 H 6.987853 5.959530 8.262293 14.807533 6.901854 43 H 6.627982 5.917325 7.425742 14.614053 6.839260 44 H 3.262675 3.967539 4.052636 10.891576 4.125049 45 H 2.527349 4.201093 2.745518 9.134504 3.762615 46 H 5.591154 6.853125 2.959127 9.580190 6.575816 47 H 6.617722 7.836890 3.472848 10.541529 7.685004 48 H 6.028969 6.810033 4.157516 11.270940 6.880154 11 12 13 14 15 11 C 0.000000 12 C 2.515771 0.000000 13 C 3.324616 1.554222 0.000000 14 C 4.741729 2.544915 1.562860 0.000000 15 C 5.811137 3.913761 2.553552 1.532997 0.000000 16 C 5.413849 2.953153 2.505731 1.501884 2.481028 17 C 7.162724 4.732637 4.781303 3.914689 4.691838 18 C 6.619498 4.331707 4.226564 3.661955 4.345263 19 C 10.280801 8.883318 8.850641 8.888965 9.227988 20 C 7.321049 5.299352 5.225552 4.916097 5.463664 21 C 8.295328 6.323323 6.462107 6.129650 6.763728 22 C 9.166608 7.399342 7.522798 7.323877 7.871943 23 C 9.169363 7.597788 7.555069 7.514600 7.902860 24 C 8.297952 6.772607 6.532881 6.569563 6.831071 25 C 7.331667 5.582475 5.284247 5.209774 5.523474 26 C 3.187090 2.502826 1.520208 2.534755 3.001390 27 C 3.557522 3.558767 2.529382 3.631769 3.688125 28 C 4.185430 4.691580 3.804259 4.784191 4.697675 29 C 4.494134 5.048807 4.347020 5.135727 5.138162 30 C 4.200515 4.366723 3.844401 4.425716 4.666243 31 C 3.551873 3.092121 2.557075 3.118732 3.625089 32 H 3.131246 4.454038 5.157542 6.595830 7.552597 33 H 1.080664 2.847597 3.526525 4.801368 5.821340 34 H 4.364743 2.663511 1.921354 2.472135 3.048942 35 H 4.863027 2.745062 2.170143 1.093044 2.158205 36 H 8.081080 5.685934 5.840125 4.953267 5.697654 37 H 8.534813 6.468572 6.753665 6.299219 7.052476 38 H 9.998032 8.254006 8.482715 8.257840 8.857733 39 H 8.554663 7.242242 6.880379 7.045075 7.164537 40 H 6.798188 5.117219 4.578735 4.582193 4.735977 41 H 3.863775 3.802599 2.722960 3.875163 3.838176 42 H 5.318138 6.093954 5.431341 6.189485 6.109496 43 H 4.863885 5.049450 4.694523 5.099555 5.379638 44 H 2.727866 1.090508 2.193506 2.811139 4.225809 45 H 3.309894 1.091115 2.181702 2.753212 4.188189 46 H 5.988420 4.210902 2.772400 2.166508 1.092399 47 H 6.772870 4.711506 3.507575 2.172276 1.092945 48 H 5.768977 4.233587 2.815854 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726416 6.610153 5.692775 0.000000 20 C 3.590448 2.535614 1.466761 4.226117 0.000000 21 C 4.716929 3.032160 2.500745 3.716796 1.403202 22 C 5.971900 4.410158 3.771767 2.451249 2.424116 23 C 6.314502 5.205639 4.263852 1.428932 2.797185 24 C 5.532192 4.942879 3.760028 2.451194 2.424734 25 C 4.148585 3.760438 2.481919 3.717147 1.402993 26 C 3.850543 6.217395 5.715598 10.202035 6.705089 27 C 4.868774 7.214293 6.515895 10.419013 7.308432 28 C 6.129091 8.515550 7.875196 11.751064 8.693015 29 C 6.577130 8.977058 8.523960 12.809246 9.494926 30 C 5.864789 8.201904 7.933822 12.641622 9.044845 31 C 4.514011 6.830174 6.574582 11.406408 7.713088 32 H 6.758709 7.926866 7.031296 8.800941 7.105709 33 H 5.676863 7.564048 7.156354 11.193141 8.008729 34 H 2.412580 4.131547 3.108342 7.020824 3.706416 35 H 2.121051 4.272452 4.332268 9.781111 5.694182 36 H 3.491442 1.081058 2.215522 6.611645 2.942264 37 H 4.824478 2.746881 2.727973 4.584403 2.163215 38 H 6.862376 5.077626 4.648240 2.673125 3.409001 39 H 6.175216 5.882383 4.631249 2.673440 3.409764 40 H 3.766964 4.026881 2.681387 4.593311 2.152999 41 H 4.889194 7.110244 6.236240 9.646791 6.839690 42 H 7.644922 10.048576 9.603925 13.824367 10.567540 43 H 6.510089 8.765728 8.639056 13.542078 9.826073 44 H 3.359280 5.080065 4.953188 9.799773 6.063421 45 H 2.559111 3.872546 3.486212 8.044701 4.415633 46 H 2.756284 4.797753 4.168789 8.517903 5.050189 47 H 2.702931 4.532664 4.420975 9.432968 5.596819 48 H 3.435156 5.726838 5.396878 10.189247 6.502772 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411228 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967979 8.999644 8.949175 7.849388 6.649530 27 C 8.626952 9.520550 9.268558 8.057356 6.989107 28 C 10.013249 10.904852 10.627430 9.395440 8.354288 29 C 10.780189 11.772928 11.622213 10.444004 9.319459 30 C 10.267462 11.363564 11.376842 10.291308 9.073640 31 C 8.911899 10.034652 10.110749 9.076578 7.823970 32 H 7.865381 8.297417 8.020969 7.270816 6.783069 33 H 9.012761 9.970618 10.030390 9.139848 8.091162 34 H 5.029805 5.920528 5.767949 4.661177 3.470787 35 H 6.797959 8.064103 8.383658 7.524502 6.151328 36 H 2.940043 4.261536 5.278861 5.290431 4.290539 37 H 1.085433 2.135515 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144949 1.084694 41 H 8.174259 8.951527 8.567821 7.305560 6.341035 42 H 11.858755 12.839033 12.658813 11.460793 10.359803 43 H 11.003318 12.152299 12.248384 11.207900 9.956662 44 H 7.008995 8.164331 8.485003 7.726783 6.498040 45 H 5.334387 6.431921 6.740072 6.042507 4.861860 46 H 6.414691 7.393624 7.255639 6.089193 4.861871 47 H 6.811100 7.960421 8.092334 7.110067 5.798248 48 H 7.818067 8.910432 8.888891 7.764421 6.488264 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396676 2.382780 2.726772 2.397722 1.386502 32 H 5.507300 5.412231 6.187554 6.972855 7.047377 33 H 3.029400 3.508778 3.876229 3.858900 3.416973 34 H 3.192587 3.612353 4.998962 5.878809 5.632095 35 H 2.761865 4.048080 5.009121 5.062320 4.101979 36 H 7.271814 8.289962 9.586953 10.019026 9.199571 37 H 8.272366 9.073387 10.446772 11.099633 10.461947 38 H 9.975263 10.539594 11.924886 12.764242 12.310583 39 H 8.075252 8.096822 9.378976 10.520020 10.510154 40 H 5.840291 6.067378 7.410403 8.422127 8.265132 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383489 2.165420 1.084906 44 H 2.739427 3.977593 4.907961 4.960365 4.030938 45 H 3.453173 4.465101 5.683947 6.108619 5.413806 46 H 3.330034 3.685491 4.786079 5.491234 5.257725 47 H 4.009205 4.748954 5.679608 6.002462 5.433544 48 H 2.665091 3.207623 3.966939 4.283530 3.885935 31 32 33 34 35 31 C 0.000000 32 H 6.363735 0.000000 33 H 2.966037 4.162851 0.000000 34 H 4.428285 4.985621 4.936297 0.000000 35 H 2.822192 7.099961 4.713789 3.478325 0.000000 36 H 7.829352 8.731962 8.488230 5.171439 5.219358 37 H 9.082494 8.325753 9.186864 5.558687 6.815444 38 H 10.966879 9.046316 10.806827 6.942788 8.936767 39 H 9.374286 7.323935 9.421136 4.961533 8.060669 40 H 7.073770 6.435771 7.515803 2.703043 5.604243 41 H 3.371248 5.057623 4.094050 3.176234 4.531426 42 H 3.392061 7.729954 4.620951 6.934224 6.071505 43 H 2.137773 7.851819 3.940336 6.552803 4.572819 44 H 2.797351 5.163322 2.684256 3.641854 2.564915 45 H 4.096413 4.613592 3.793028 2.552825 3.055632 46 H 4.260106 7.310225 6.158656 2.615573 3.063796 47 H 4.433334 8.529888 6.745867 3.862378 2.517328 48 H 3.079622 7.765002 5.621531 3.717258 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324846 0.000000 38 H 4.726962 2.462525 0.000000 39 H 6.304209 4.963924 4.307899 0.000000 40 H 4.757360 4.302272 4.962781 2.477741 0.000000 41 H 8.185449 8.732002 9.991585 7.243210 5.377441 42 H 11.087159 12.184157 13.834830 11.494576 9.442845 43 H 9.714933 11.114601 13.068614 11.478519 9.188234 44 H 5.965974 7.011594 8.965293 8.253407 6.074687 45 H 4.771304 5.428327 7.243975 6.627388 4.575217 46 H 5.813990 6.860846 8.424719 6.308648 3.967740 47 H 5.432688 7.011837 8.900466 7.515354 5.117006 48 H 6.732076 8.111633 9.907422 8.018037 5.634602 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465625 5.956979 4.509834 0.000000 45 H 4.539664 7.164246 6.067668 1.773165 0.000000 46 H 3.523839 6.455148 6.092756 4.758795 4.400551 47 H 4.916976 6.925707 6.014404 4.911379 4.844922 48 H 3.563084 5.188413 4.586177 4.420200 4.745669 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327057 0.0737501 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8659494062 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8115429661 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= -0.000023 -0.000002 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3445. 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 3.77D-15 for 3445. Iteration 1 A^-1*A deviation from orthogonality is 3.49D-15 for 2789 2670. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000235 -0.000003056 -0.000001856 2 9 -0.000000582 -0.000001549 -0.000001102 3 9 0.000002196 0.000002618 0.000001246 4 8 0.000000612 0.000000943 -0.000000002 5 7 -0.000002190 0.000001029 0.000000787 6 7 -0.000002005 0.000001186 0.000001196 7 7 -0.000002925 0.000002213 0.000001782 8 7 0.000000296 -0.000000906 -0.000000652 9 7 0.000000078 0.000001984 0.000001197 10 6 -0.000002766 0.000002302 0.000002150 11 6 -0.000002405 0.000000933 0.000001137 12 6 -0.000001416 -0.000000419 0.000000069 13 6 0.000000169 -0.000000051 -0.000000149 14 6 0.000000718 -0.000001326 -0.000000925 15 6 0.000002282 -0.000001033 -0.000001026 16 6 0.000000360 -0.000001738 -0.000001156 17 6 -0.000000430 -0.000002505 -0.000001636 18 6 0.000000081 -0.000001394 -0.000000796 19 6 0.000000192 0.000001396 0.000000909 20 6 0.000000030 -0.000000671 -0.000000391 21 6 -0.000000715 -0.000001015 -0.000000653 22 6 -0.000000513 -0.000000459 -0.000000153 23 6 -0.000000045 0.000000736 0.000000497 24 6 0.000000761 0.000001098 0.000000563 25 6 0.000000750 0.000000381 0.000000115 26 6 0.000000656 0.000000116 0.000000151 27 6 0.000001208 0.000001221 0.000000604 28 6 0.000001265 0.000001625 0.000000873 29 6 0.000001188 0.000000843 0.000000312 30 6 0.000000513 -0.000000240 -0.000000219 31 6 0.000000106 -0.000000455 -0.000000394 32 1 -0.000002963 0.000003075 0.000002476 33 1 -0.000002264 0.000000694 0.000000891 34 1 0.000000610 0.000000339 0.000000305 35 1 0.000000338 -0.000002036 -0.000001303 36 1 -0.000000646 -0.000003155 -0.000001855 37 1 -0.000001298 -0.000001863 -0.000000965 38 1 -0.000001223 -0.000000673 -0.000000215 39 1 0.000001376 0.000001921 0.000000998 40 1 0.000001318 0.000000720 0.000000199 41 1 0.000001470 0.000001813 0.000000952 42 1 0.000001351 0.000001134 0.000000520 43 1 0.000000132 -0.000000817 -0.000000544 44 1 -0.000001794 -0.000001053 -0.000000302 45 1 -0.000001692 -0.000000537 -0.000000046 46 1 0.000002728 -0.000000442 -0.000000763 47 1 0.000002722 -0.000001961 -0.000001736 48 1 0.000002603 -0.000000963 -0.000001088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003155 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000592 RMS 0.000000082 Search for a local minimum. Step number 135 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 135 DE= 9.09D-13 DEPred=-1.47D-11 R=-6.19D-02 Trust test=-6.19D-02 RLast= 8.39D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-8.11360443D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.39759523D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002389 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 0.00000 0.00000 0.00000 0.00000 3.27922 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R4 2.54428 0.00000 0.00000 0.00000 0.00000 2.54429 R5 2.65515 -0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.84976 0.00000 0.00000 0.00000 0.00000 1.84976 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54119 -0.00000 0.00000 -0.00000 -0.00000 2.54119 R9 2.72580 -0.00000 0.00000 -0.00000 -0.00000 2.72580 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49830 -0.00000 0.00000 -0.00000 -0.00000 2.49830 R13 2.46475 -0.00000 0.00000 -0.00000 -0.00000 2.46475 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06076 -0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70029 0.00000 0.00000 0.00000 0.00000 2.70029 R33 2.65167 -0.00000 0.00000 -0.00000 -0.00000 2.65167 R34 2.65127 -0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65140 -0.00000 0.00000 -0.00000 -0.00000 2.65140 R38 2.05055 -0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64971 -0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 -0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 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 1.56443 0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85047 0.00000 0.00000 0.00000 0.00000 1.85047 A3 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11243 0.00000 0.00000 0.00000 0.00000 2.11244 A5 2.25108 -0.00000 0.00000 -0.00000 -0.00000 2.25108 A6 1.78642 -0.00000 0.00000 -0.00000 -0.00000 1.78642 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96125 0.00000 0.00000 0.00000 0.00000 1.96125 A9 2.01067 -0.00000 0.00000 0.00000 0.00000 2.01067 A10 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15103 -0.00000 0.00000 -0.00000 -0.00000 2.15103 A12 1.92756 0.00000 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 1.94258 -0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90267 0.00000 0.00000 -0.00000 -0.00000 1.90267 A17 1.86640 0.00000 0.00000 0.00000 0.00000 1.86640 A18 1.93475 0.00000 0.00000 -0.00000 -0.00000 1.93474 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89779 -0.00000 0.00000 -0.00000 -0.00000 1.89779 A21 1.91674 0.00000 0.00000 0.00000 0.00000 1.91674 A22 1.93029 0.00000 0.00000 -0.00000 -0.00000 1.93029 A23 1.87349 -0.00000 0.00000 -0.00000 -0.00000 1.87349 A24 1.91044 -0.00000 0.00000 0.00000 0.00000 1.91044 A25 1.90219 0.00000 0.00000 -0.00000 -0.00000 1.90219 A26 1.93023 0.00000 0.00000 0.00000 0.00000 1.93024 A27 1.93973 -0.00000 0.00000 -0.00000 -0.00000 1.93973 A28 1.91418 0.00000 0.00000 0.00000 0.00000 1.91418 A29 1.89003 0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91405 -0.00000 0.00000 -0.00000 -0.00000 1.91405 A31 1.90935 0.00000 0.00000 -0.00000 -0.00000 1.90935 A32 1.89582 -0.00000 0.00000 0.00000 0.00000 1.89582 A33 1.92139 -0.00000 0.00000 0.00000 0.00000 1.92139 A34 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A35 1.92829 -0.00000 0.00000 0.00000 0.00000 1.92829 A36 1.89764 -0.00000 0.00000 -0.00000 -0.00000 1.89764 A37 1.89452 -0.00000 0.00000 -0.00000 -0.00000 1.89452 A38 1.89240 -0.00000 0.00000 -0.00000 -0.00000 1.89240 A39 1.98203 -0.00000 0.00000 -0.00000 -0.00000 1.98203 A40 2.15581 0.00000 0.00000 0.00000 0.00000 2.15582 A41 2.14534 0.00000 0.00000 -0.00000 -0.00000 2.14534 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10815 0.00000 0.00000 0.00000 0.00000 2.10815 A44 2.24822 -0.00000 0.00000 -0.00000 -0.00000 2.24822 A45 1.99045 -0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08372 -0.00000 0.00000 -0.00000 -0.00000 2.08372 A47 2.20894 0.00000 0.00000 0.00000 0.00000 2.20895 A48 2.11562 0.00000 0.00000 0.00000 0.00000 2.11562 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07813 0.00000 0.00000 0.00000 0.00000 2.07813 A51 2.10696 -0.00000 0.00000 -0.00000 -0.00000 2.10696 A52 2.09791 -0.00000 0.00000 -0.00000 -0.00000 2.09791 A53 2.07814 0.00000 0.00000 0.00000 0.00000 2.07814 A54 2.08860 0.00000 0.00000 0.00000 0.00000 2.08860 A55 2.10152 -0.00000 0.00000 -0.00000 -0.00000 2.10152 A56 2.09302 -0.00000 0.00000 0.00000 0.00000 2.09302 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09348 -0.00000 0.00000 -0.00000 -0.00000 2.09348 A59 2.09722 -0.00000 0.00000 0.00000 0.00000 2.09722 A60 2.08824 0.00000 0.00000 0.00000 0.00000 2.08824 A61 2.09302 -0.00000 0.00000 -0.00000 -0.00000 2.09302 A62 2.10192 0.00000 0.00000 0.00000 0.00000 2.10192 A63 2.10717 -0.00000 0.00000 -0.00000 -0.00000 2.10717 A64 2.08254 -0.00000 0.00000 -0.00000 -0.00000 2.08254 A65 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A66 2.10013 -0.00000 0.00000 -0.00000 -0.00000 2.10013 A67 2.13671 0.00000 0.00000 0.00000 0.00000 2.13671 A68 2.04572 -0.00000 0.00000 -0.00000 -0.00000 2.04572 A69 2.09382 0.00000 0.00000 -0.00000 -0.00000 2.09382 A70 2.08747 -0.00000 0.00000 -0.00000 -0.00000 2.08747 A71 2.10189 0.00000 0.00000 0.00000 0.00000 2.10189 A72 2.07048 -0.00000 0.00000 -0.00000 -0.00000 2.07048 A73 2.07697 -0.00000 0.00000 -0.00000 -0.00000 2.07697 A74 2.13573 0.00000 0.00000 0.00000 0.00000 2.13573 A75 2.06327 -0.00000 0.00000 -0.00000 -0.00000 2.06327 A76 2.10042 0.00000 0.00000 0.00000 0.00000 2.10042 A77 2.11950 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D11 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D12 -3.05385 -0.00000 0.00000 0.00000 0.00000 -3.05385 D13 0.09595 0.00000 0.00000 0.00001 0.00001 0.09595 D14 -1.55452 0.00000 0.00000 0.00002 0.00002 -1.55450 D15 2.58921 0.00000 0.00000 0.00003 0.00003 2.58924 D16 0.54032 0.00000 0.00000 0.00003 0.00003 0.54035 D17 1.47963 0.00000 0.00000 0.00002 0.00002 1.47965 D18 -0.65982 0.00000 0.00000 0.00002 0.00002 -0.65980 D19 -2.70871 0.00000 0.00000 0.00002 0.00002 -2.70869 D20 -0.00449 -0.00000 0.00000 -0.00000 -0.00000 -0.00450 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D23 -3.13479 -0.00000 0.00000 -0.00000 -0.00000 -3.13479 D24 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D25 3.13966 -0.00000 0.00000 -0.00000 -0.00000 3.13966 D26 -0.00881 -0.00000 0.00000 -0.00000 -0.00000 -0.00881 D27 3.13451 -0.00000 0.00000 -0.00000 -0.00000 3.13451 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13811 0.00000 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D121 3.13079 0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.588587D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995442 7.984300 6.706317 2 9 0 -2.014303 10.796734 2.824207 3 9 0 2.463747 9.476361 0.054288 4 8 0 1.049214 8.394194 4.507369 5 7 0 1.083032 11.160040 5.095507 6 7 0 2.108703 10.875576 5.924528 7 7 0 2.700845 12.490061 4.453912 8 7 0 -0.529433 7.361494 6.476605 9 7 0 3.814984 4.264223 11.912591 10 6 0 3.051101 11.699998 5.501638 11 6 0 1.454050 12.115007 4.224470 12 6 0 -0.144468 10.404107 5.144610 13 6 0 -0.084090 9.167661 4.204845 14 6 0 -1.387654 8.322018 4.372606 15 6 0 -1.376626 7.099755 3.447388 16 6 0 -1.519684 7.874236 5.800092 17 6 0 -2.201416 7.296720 8.061962 18 6 0 -0.888170 7.035719 7.764636 19 6 0 3.016085 4.736447 11.211059 20 6 0 0.111761 6.450621 8.664184 21 6 0 -0.089855 6.417306 10.052426 22 6 0 0.857271 5.852850 10.892013 23 6 0 2.034526 5.316014 10.349379 24 6 0 2.251845 5.351021 8.964597 25 6 0 1.295141 5.914785 8.134202 26 6 0 0.062859 9.644520 2.768863 27 6 0 1.203653 9.323510 2.033394 28 6 0 1.350578 9.800495 0.738777 29 6 0 0.394187 10.599686 0.128432 30 6 0 -0.749338 10.926287 0.851621 31 6 0 -0.894013 10.448220 2.145031 32 1 0 4.024369 11.736144 5.972219 33 1 0 0.792758 12.501757 3.462268 34 1 0 0.850016 7.941962 5.352327 35 1 0 -2.242499 8.956743 4.125405 36 1 0 -2.739547 7.104414 8.979633 37 1 0 -0.985672 6.851875 10.484659 38 1 0 0.697492 5.832418 11.965097 39 1 0 3.163808 4.934624 8.549071 40 1 0 1.454550 5.937032 7.061515 41 1 0 1.972611 8.706131 2.481050 42 1 0 0.543399 10.955660 -0.885222 43 1 0 -1.529815 11.547838 0.425534 44 1 0 -0.974930 11.057085 4.874129 45 1 0 -0.276419 10.078951 6.177758 46 1 0 -0.498370 6.482903 3.651090 47 1 0 -2.273728 6.494758 3.601388 48 1 0 -1.346471 7.412750 2.400486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893179 0.000000 3 F 8.733755 5.428514 0.000000 4 O 4.621973 4.241506 4.796032 0.000000 5 N 5.414239 3.858015 5.491361 2.827889 0.000000 6 N 5.918021 5.159204 6.045129 3.047641 1.349147 7 N 7.604137 5.268388 5.338099 4.416658 2.190415 8 N 2.553793 5.229314 7.394453 2.726992 4.351600 9 N 9.344848 12.619549 13.023502 8.918715 10.074150 10 C 7.198497 5.800245 5.912967 3.990547 2.080816 11 C 6.558985 3.965861 5.037099 3.753448 1.344738 12 C 4.052462 3.005779 5.794384 2.422954 1.442429 13 C 4.016675 2.878500 4.879948 1.405044 2.474880 14 C 2.853987 2.985708 5.900311 2.441658 3.831611 15 C 3.744810 3.802978 5.648880 2.946834 5.025150 16 C 1.735287 4.200182 7.172781 2.922452 4.250539 17 C 1.714940 6.302316 9.520369 4.940261 5.874751 18 C 2.541740 6.310408 8.754515 4.026003 5.293384 19 C 8.184113 11.505267 12.134472 7.885883 9.077402 20 C 3.979965 7.583810 9.424290 4.683525 5.988109 21 C 4.700464 8.667759 10.762967 5.996101 6.959902 22 C 6.075074 9.888246 11.539796 6.874515 7.862361 23 C 6.759603 10.151823 11.112228 6.676460 7.915880 24 C 6.290311 9.249876 9.821250 5.529386 7.076771 25 C 4.973013 7.936113 8.907046 4.400212 6.065588 26 C 5.254815 2.375976 3.627872 2.357671 2.958179 27 C 6.423557 3.626433 2.351183 2.647268 3.572664 28 C 7.602499 4.082148 1.346378 4.033707 4.571766 29 C 7.848464 3.620339 2.355936 4.946548 5.045823 30 C 6.926596 2.346916 3.614131 4.796955 4.628476 31 C 5.593947 1.355652 4.073115 3.684535 3.622251 32 H 7.993309 6.874447 6.524115 4.708074 3.122816 33 H 6.729170 3.345716 4.853819 4.246183 2.133525 34 H 4.077086 4.769217 5.746975 0.978850 3.236708 35 H 2.858964 2.265118 6.244417 3.361210 4.105456 36 H 2.451050 7.214462 10.600103 6.001615 6.793132 37 H 4.426899 8.677702 11.295090 6.499808 7.202971 38 H 6.776661 10.749611 12.580356 7.893296 8.701923 39 H 7.115661 9.692844 9.658095 5.724988 7.417044 40 H 4.911202 7.321505 7.914958 3.567297 5.593124 41 H 6.561667 4.514848 2.592999 2.248541 3.694375 42 H 8.887285 4.508543 2.599758 5.991410 6.008502 43 H 7.368521 2.559789 4.514131 5.766996 5.365259 44 H 4.108697 2.313062 6.128137 3.364916 2.072394 45 H 3.472755 3.844705 6.735615 2.717703 2.046492 46 H 4.221845 4.646604 5.538222 2.604086 5.144199 47 H 3.518549 4.379305 6.626881 3.933269 5.938442 48 H 4.646069 3.475182 4.927565 3.337888 5.216111 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428693 6.389693 0.000000 9 N 9.081756 11.159643 7.616889 0.000000 10 C 1.321598 1.358164 5.709063 9.847568 0.000000 11 C 2.203397 1.322046 5.621583 11.239041 2.086615 12 C 2.430501 3.595007 3.343636 9.958967 3.466766 13 C 3.268429 4.342377 2.936232 9.932565 4.233655 14 C 4.599308 5.839094 2.466973 10.019208 5.691046 15 C 5.704434 6.833320 3.156326 10.327281 6.707231 16 C 4.710491 6.397726 1.304289 8.879951 5.968049 17 C 5.996162 8.001311 2.305012 7.760184 7.316628 18 C 5.206894 7.320640 1.376171 6.856120 6.511107 19 C 8.152279 10.289652 6.471215 1.163350 9.004985 20 C 5.574381 7.804139 2.454857 5.389467 6.796865 21 C 6.461375 8.718355 3.724409 4.831537 7.647360 22 C 7.174243 9.428705 4.867729 3.509044 8.249738 23 C 7.105880 9.309536 5.075062 2.592283 8.080177 24 C 6.307394 8.456582 4.238823 3.509302 7.276016 25 C 5.491264 7.665167 2.858263 4.832204 6.594124 26 C 3.957171 4.230303 4.394356 11.253169 4.541216 27 C 4.285901 4.257644 5.157055 11.402367 4.592328 28 C 5.350007 4.781132 6.511976 12.711324 5.402291 29 C 6.050654 5.253947 7.185976 13.809647 6.094360 30 C 5.822831 5.227394 6.663073 13.695299 6.055132 31 C 4.845982 4.735298 5.331353 12.482857 5.328948 32 H 2.100625 2.150666 6.334751 9.547852 1.081667 33 H 3.230928 2.150416 6.103827 12.181904 3.146738 34 H 3.243116 4.991786 1.871850 8.084174 4.357741 35 H 5.084459 6.085138 3.317763 10.924885 6.118960 36 H 6.860091 8.892986 3.349006 7.722099 8.169911 37 H 6.823498 9.041541 4.066001 5.637485 8.039299 38 H 7.994588 10.235015 5.828119 3.490094 9.041254 39 H 6.579998 8.606352 4.881070 3.490951 7.420905 40 H 5.109782 7.162056 2.511455 5.648263 6.180127 41 H 4.072168 4.329046 4.902319 10.586731 4.387520 42 H 6.987796 5.959473 8.262293 14.807520 6.901782 43 H 6.627948 5.917271 7.425745 14.614049 6.839210 44 H 3.262680 3.967534 4.052627 10.891566 4.125050 45 H 2.527359 4.201095 2.745523 9.134493 3.762622 46 H 5.591147 6.853134 2.959125 9.580186 6.575816 47 H 6.617723 7.836889 3.472847 10.541527 7.685004 48 H 6.028953 6.810023 4.157514 11.270936 6.880138 11 12 13 14 15 11 C 0.000000 12 C 2.515770 0.000000 13 C 3.324622 1.554222 0.000000 14 C 4.741729 2.544916 1.562861 0.000000 15 C 5.811139 3.913760 2.553551 1.532996 0.000000 16 C 5.413854 2.953155 2.505732 1.501884 2.481028 17 C 7.162727 4.732635 4.781301 3.914689 4.691840 18 C 6.619512 4.331705 4.226563 3.661955 4.345264 19 C 10.280833 8.883314 8.850637 8.888963 9.227986 20 C 7.321070 5.299349 5.225549 4.916097 5.463664 21 C 8.295331 6.323308 6.462097 6.129646 6.763730 22 C 9.166618 7.399328 7.522789 7.323875 7.871944 23 C 9.169393 7.597784 7.555066 7.514598 7.902858 24 C 8.297999 6.772614 6.532884 6.569563 6.831067 25 C 7.331712 5.582485 5.284252 5.209775 5.523469 26 C 3.187085 2.502825 1.520208 2.534757 3.001391 27 C 3.557523 3.558762 2.529381 3.631772 3.688131 28 C 4.185419 4.691575 3.804258 4.784195 4.697682 29 C 4.494111 5.048806 4.347020 5.135732 5.138168 30 C 4.200486 4.366726 3.844402 4.425720 4.666245 31 C 3.551851 3.092126 2.557077 3.118735 3.625089 32 H 3.131246 4.454039 5.157534 6.595833 7.552590 33 H 1.080664 2.847595 3.526539 4.801367 5.821346 34 H 4.364771 2.663513 1.921355 2.472137 3.048940 35 H 4.863016 2.745064 2.170144 1.093044 2.158205 36 H 8.081081 5.685930 5.840123 4.953268 5.697658 37 H 8.534798 6.468547 6.753650 6.299214 7.052480 38 H 9.998030 8.253986 8.482702 8.257836 8.857735 39 H 8.554726 7.242257 6.880388 7.045076 7.164531 40 H 6.798250 5.117240 4.578749 4.582195 4.735969 41 H 3.863787 3.802591 2.722957 3.875165 3.838182 42 H 5.318113 6.093952 5.431341 6.189491 6.109502 43 H 4.863852 5.049454 4.694524 5.099559 5.379639 44 H 2.727857 1.090508 2.193505 2.811131 4.225803 45 H 3.309892 1.091115 2.181703 2.753221 4.188196 46 H 5.988431 4.210901 2.772398 2.166508 1.092399 47 H 6.772870 4.711507 3.507575 2.172276 1.092945 48 H 5.768974 4.233586 2.815853 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726415 6.610153 5.692775 0.000000 20 C 3.590448 2.535615 1.466760 4.226117 0.000000 21 C 4.716928 3.032162 2.500745 3.716797 1.403202 22 C 5.971899 4.410160 3.771767 2.451250 2.424116 23 C 6.314501 5.205639 4.263852 1.428933 2.797185 24 C 5.532191 4.942877 3.760028 2.451194 2.424733 25 C 4.148585 3.760436 2.481918 3.717147 1.402993 26 C 3.850545 6.217395 5.715597 10.202029 6.705087 27 C 4.868775 7.214291 6.515891 10.419001 7.308426 28 C 6.129093 8.515550 7.875193 11.751051 8.693009 29 C 6.577135 8.977061 8.523961 12.809236 9.494923 30 C 5.864794 8.201908 7.933824 12.641617 9.044844 31 C 4.514015 6.830178 6.574584 11.406406 7.713089 32 H 6.758734 7.926910 7.031343 8.801013 7.105767 33 H 5.676861 7.564037 7.156357 11.193166 8.008740 34 H 2.412583 4.131549 3.108343 7.020821 3.706415 35 H 2.121051 4.272452 4.332267 9.781109 5.694181 36 H 3.491443 1.081058 2.215521 6.611644 2.942263 37 H 4.824476 2.746886 2.727972 4.584403 2.163214 38 H 6.862375 5.077629 4.648240 2.673125 3.409001 39 H 6.175217 5.882381 4.631248 2.673439 3.409764 40 H 3.766964 4.026877 2.681386 4.593311 2.152999 41 H 4.889193 7.110240 6.236234 9.646776 6.839681 42 H 7.644927 10.048580 9.603925 13.824355 10.567537 43 H 6.510094 8.765733 8.639059 13.542075 9.826075 44 H 3.359269 5.080048 4.953175 9.799762 6.063408 45 H 2.559122 3.872550 3.486213 8.044690 4.415628 46 H 2.756283 4.797755 4.168790 8.517901 5.050189 47 H 2.702931 4.532669 4.420977 9.432967 5.596820 48 H 3.435155 5.726841 5.396879 10.189244 6.502772 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411227 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967969 8.999634 8.949171 7.849390 6.649534 27 C 8.626938 9.520535 9.268548 8.057354 6.989108 28 C 10.013235 10.904836 10.627419 9.395436 8.354288 29 C 10.780179 11.772917 11.622205 10.444003 9.319461 30 C 10.267455 11.363557 11.376839 10.291311 9.073644 31 C 8.911893 10.034646 10.110747 9.076583 7.823976 32 H 7.865428 8.297471 8.021039 7.270898 6.783146 33 H 9.012753 9.970618 10.030413 9.139889 8.091201 34 H 5.029798 5.920520 5.767946 4.661180 3.470794 35 H 6.797955 8.064100 8.383657 7.524503 6.151329 36 H 2.940046 4.261538 5.278859 5.290426 4.290534 37 H 1.085433 2.135516 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144950 1.084695 41 H 8.174241 8.951508 8.567808 7.305554 6.341033 42 H 11.858744 12.839021 12.658804 11.460790 10.359804 43 H 11.003313 12.152294 12.248382 11.207904 9.956667 44 H 7.008970 8.164309 8.484992 7.726783 6.498041 45 H 5.334370 6.431903 6.740063 6.042509 4.861866 46 H 6.414693 7.393625 7.255637 6.089187 4.861865 47 H 6.811108 7.960427 8.092334 7.110060 5.798240 48 H 7.818068 8.910432 8.888889 7.764417 6.488259 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789203 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507262 5.412170 6.187473 6.972776 7.047316 33 H 3.029416 3.508813 3.876259 3.858911 3.416964 34 H 3.192586 3.612347 4.998955 5.878805 5.632094 35 H 2.761869 4.048085 5.009128 5.062328 4.101987 36 H 7.271814 8.289960 9.586953 10.019030 9.199577 37 H 8.272351 9.073368 10.446753 11.099619 10.461936 38 H 9.975250 10.539575 11.924866 12.764226 12.310571 39 H 8.075259 8.096825 9.378976 10.520023 10.510160 40 H 5.840303 6.067387 7.410410 8.422135 8.265142 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383488 2.165421 1.084906 44 H 2.739433 3.977598 4.907968 4.960376 4.030952 45 H 3.453173 4.465093 5.683940 6.108619 5.413813 46 H 3.330034 3.685494 4.786083 5.491236 5.257725 47 H 4.009207 4.748960 5.679616 6.002469 5.433547 48 H 2.665092 3.207631 3.966948 4.283536 3.885936 31 32 33 34 35 31 C 0.000000 32 H 6.363694 0.000000 33 H 2.966028 4.162851 0.000000 34 H 4.428286 4.985640 4.936327 0.000000 35 H 2.822198 7.099959 4.713773 3.478328 0.000000 36 H 7.829356 8.732011 8.488215 5.171440 5.219358 37 H 9.082483 8.325786 9.186836 5.558676 6.815438 38 H 10.966869 9.046363 10.806815 6.942778 8.936763 39 H 9.374294 7.324029 9.421196 4.961541 8.060671 40 H 7.073782 6.435855 7.515860 2.703060 5.604246 41 H 3.371248 5.057564 4.094095 3.176225 4.531430 42 H 3.392062 7.729865 4.620960 6.934220 6.071514 43 H 2.137773 7.851760 3.940313 6.552803 4.572826 44 H 2.797363 5.163324 2.684241 3.641853 2.564908 45 H 4.096422 4.613601 3.793022 2.552824 3.055646 46 H 4.260104 7.310222 6.158673 2.615569 3.063796 47 H 4.433335 8.529888 6.745867 3.862377 2.517328 48 H 3.079620 7.764982 5.621537 3.717255 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324856 0.000000 38 H 4.726966 2.462525 0.000000 39 H 6.304203 4.963924 4.307898 0.000000 40 H 4.757353 4.302272 4.962781 2.477742 0.000000 41 H 8.185445 8.731979 9.991562 7.243210 5.377449 42 H 11.087163 12.184142 13.834814 11.494577 9.442852 43 H 9.714940 11.114592 13.068605 11.478526 9.188244 44 H 5.965956 7.011558 8.965265 8.253416 6.074700 45 H 4.771307 5.428301 7.243952 6.627396 4.575235 46 H 5.813993 6.860851 8.424722 6.308639 3.967729 47 H 5.432695 7.011850 8.900476 7.515343 5.116991 48 H 6.732080 8.111635 9.907423 8.018031 5.634595 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465625 5.956991 4.509849 0.000000 45 H 4.539650 7.164245 6.067678 1.773165 0.000000 46 H 3.523844 6.455150 6.092754 4.758789 4.400553 47 H 4.916983 6.925715 6.014406 4.911372 4.844932 48 H 3.563093 5.188420 4.586175 4.420196 4.745675 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327058 0.0737501 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8660680614 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8116615672 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= 0.000024 0.000002 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 68. Iteration 1 A*A^-1 deviation from orthogonality is 1.62D-15 for 1282 692. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2548. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3125 1512. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000195 -0.000002972 -0.000001907 2 9 -0.000000415 -0.000001641 -0.000000735 3 9 0.000002031 0.000002639 0.000001345 4 8 0.000000640 0.000000546 0.000000756 5 7 -0.000001880 0.000000339 0.000000816 6 7 -0.000002495 0.000001696 0.000001447 7 7 -0.000002715 0.000002096 0.000001973 8 7 0.000000581 -0.000000868 -0.000000634 9 7 0.000000177 0.000001963 0.000001270 10 6 -0.000002669 0.000002298 0.000001752 11 6 -0.000002362 0.000001364 0.000001175 12 6 -0.000001436 -0.000000302 -0.000000024 13 6 0.000000095 -0.000000283 -0.000000110 14 6 0.000000803 -0.000001264 -0.000001000 15 6 0.000002311 -0.000001262 -0.000001261 16 6 0.000000375 -0.000001510 -0.000001044 17 6 -0.000000298 -0.000002592 -0.000001478 18 6 -0.000000047 -0.000001383 -0.000000979 19 6 0.000000021 0.000001405 0.000000842 20 6 0.000000026 -0.000000681 -0.000000481 21 6 -0.000000673 -0.000001103 -0.000000446 22 6 -0.000000830 -0.000000302 -0.000000092 23 6 0.000000205 0.000000664 0.000000361 24 6 0.000000837 0.000001091 0.000000543 25 6 0.000000787 0.000000438 0.000000132 26 6 0.000000336 0.000000247 -0.000000114 27 6 0.000001142 0.000001298 0.000000574 28 6 0.000001674 0.000001533 0.000000612 29 6 0.000001050 0.000000881 0.000000382 30 6 0.000000391 -0.000000199 -0.000000222 31 6 0.000000206 -0.000000628 -0.000000344 32 1 -0.000003044 0.000003032 0.000002489 33 1 -0.000002328 0.000000691 0.000000814 34 1 0.000000493 0.000000572 0.000000074 35 1 0.000000370 -0.000001928 -0.000001354 36 1 -0.000000751 -0.000003132 -0.000001899 37 1 -0.000001296 -0.000001906 -0.000000970 38 1 -0.000001240 -0.000000689 -0.000000210 39 1 0.000001377 0.000001942 0.000000970 40 1 0.000001342 0.000000693 0.000000226 41 1 0.000001438 0.000001875 0.000000871 42 1 0.000001381 0.000001149 0.000000444 43 1 0.000000178 -0.000000818 -0.000000552 44 1 -0.000001878 -0.000000989 -0.000000348 45 1 -0.000001724 -0.000000721 -0.000000143 46 1 0.000002691 -0.000000421 -0.000000758 47 1 0.000002731 -0.000001900 -0.000001699 48 1 0.000002590 -0.000000960 -0.000001067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003132 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 0.000000639 RMS 0.000000087 Search for a local minimum. Step number 136 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 136 DE= 1.05D-11 DEPred=-1.59D-11 R=-6.58D-01 Trust test=-6.58D-01 RLast= 8.62D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-9.18522241D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.39759560D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002464 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 -0.00000 0.00000 -0.00000 -0.00000 3.27922 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R4 2.54429 -0.00000 0.00000 -0.00000 -0.00000 2.54428 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.84976 -0.00000 0.00000 -0.00000 -0.00000 1.84976 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54119 0.00000 0.00000 0.00000 0.00000 2.54119 R9 2.72580 0.00000 0.00000 0.00000 0.00000 2.72580 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49830 0.00000 0.00000 0.00000 0.00000 2.49830 R13 2.46475 0.00000 0.00000 0.00000 0.00000 2.46475 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 -0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06076 0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 -0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70029 -0.00000 0.00000 -0.00000 -0.00000 2.70029 R33 2.65167 0.00000 0.00000 0.00000 0.00000 2.65167 R34 2.65127 0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65140 0.00000 0.00000 0.00000 0.00000 2.65140 R38 2.05055 0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64971 0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 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 1.56443 -0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85047 -0.00000 0.00000 -0.00000 -0.00000 1.85047 A3 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11244 -0.00000 0.00000 -0.00000 -0.00000 2.11243 A5 2.25108 0.00000 0.00000 0.00000 0.00000 2.25108 A6 1.78642 0.00000 0.00000 0.00000 0.00000 1.78642 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96125 -0.00000 0.00000 -0.00000 -0.00000 1.96125 A9 2.01067 0.00000 0.00000 -0.00000 -0.00000 2.01067 A10 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A11 2.15103 0.00000 0.00000 0.00000 0.00000 2.15103 A12 1.92756 -0.00000 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 1.94258 0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90267 -0.00000 0.00000 0.00000 0.00000 1.90267 A17 1.86640 -0.00000 0.00000 -0.00000 -0.00000 1.86640 A18 1.93474 -0.00000 0.00000 0.00000 0.00000 1.93475 A19 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91787 A20 1.89779 0.00000 0.00000 0.00000 0.00000 1.89779 A21 1.91674 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.728527D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995440 7.984302 6.706312 2 9 0 -2.014303 10.796741 2.824215 3 9 0 2.463719 9.476348 0.054260 4 8 0 1.049216 8.394200 4.507365 5 7 0 1.083040 11.160032 5.095516 6 7 0 2.108685 10.875574 5.924572 7 7 0 2.700882 12.490028 4.453944 8 7 0 -0.529428 7.361502 6.476603 9 7 0 3.814987 4.264235 11.912595 10 6 0 3.051103 11.699979 5.501693 11 6 0 1.454091 12.114982 4.224474 12 6 0 -0.144469 10.404112 5.144602 13 6 0 -0.084090 9.167664 4.204838 14 6 0 -1.387652 8.322021 4.372602 15 6 0 -1.376626 7.099756 3.447386 16 6 0 -1.519680 7.874242 5.800089 17 6 0 -2.201413 7.296722 8.061958 18 6 0 -0.888166 7.035724 7.764633 19 6 0 3.016088 4.736458 11.211061 20 6 0 0.111764 6.450627 8.664181 21 6 0 -0.089863 6.417291 10.052422 22 6 0 0.857262 5.852837 10.892010 23 6 0 2.034530 5.316024 10.349379 24 6 0 2.251861 5.351052 8.964600 25 6 0 1.295157 5.914815 8.134203 26 6 0 0.062854 9.644521 2.768855 27 6 0 1.203641 9.323506 2.033378 28 6 0 1.350557 9.800488 0.738758 29 6 0 0.394163 10.599681 0.128420 30 6 0 -0.749355 10.926287 0.851617 31 6 0 -0.894021 10.448223 2.145029 32 1 0 4.024358 11.736123 5.972300 33 1 0 0.792823 12.501725 3.462248 34 1 0 0.850016 7.941971 5.352324 35 1 0 -2.242497 8.956746 4.125401 36 1 0 -2.739546 7.104415 8.979627 37 1 0 -0.985691 6.851841 10.484653 38 1 0 0.697474 5.832388 11.965092 39 1 0 3.163833 4.934673 8.549076 40 1 0 1.454576 5.937076 7.061519 41 1 0 1.972600 8.706126 2.481028 42 1 0 0.543368 10.955652 -0.885237 43 1 0 -1.529833 11.547840 0.425535 44 1 0 -0.974922 11.057098 4.874112 45 1 0 -0.276434 10.078955 6.177748 46 1 0 -0.498370 6.482904 3.651088 47 1 0 -2.273728 6.494760 3.601390 48 1 0 -1.346473 7.412749 2.400483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893170 0.000000 3 F 8.733751 5.428514 0.000000 4 O 4.621972 4.241503 4.796041 0.000000 5 N 5.414233 3.858021 5.491386 2.827878 0.000000 6 N 5.917994 5.159211 6.045199 3.047649 1.349147 7 N 7.604131 5.268417 5.338139 4.416635 2.190415 8 N 2.553793 5.229307 7.394456 2.726991 4.351584 9 N 9.344848 12.619544 13.023523 8.918718 10.074131 10 C 7.198474 5.800264 5.913043 3.990541 2.080815 11 C 6.558990 3.965885 5.037105 3.753422 1.344738 12 C 4.052463 3.005767 5.794391 2.422953 1.442429 13 C 4.016675 2.878495 4.879949 1.405045 2.474880 14 C 2.853986 2.985705 5.900306 2.441658 3.831609 15 C 3.744807 3.802982 5.648871 2.946837 5.025150 16 C 1.735287 4.200176 7.172779 2.922450 4.250529 17 C 1.714940 6.302308 9.520370 4.940261 5.874740 18 C 2.541740 6.310401 8.754520 4.026003 5.293369 19 C 8.184113 11.505262 12.134491 7.885886 9.077382 20 C 3.979965 7.583803 9.424299 4.683526 5.988092 21 C 4.700463 8.667758 10.762985 5.996109 6.959901 22 C 6.075073 9.888245 11.539816 6.874523 7.862356 23 C 6.759603 10.151818 11.112244 6.676462 7.915860 24 C 6.290313 9.249866 9.821258 5.529381 7.076737 25 C 4.973014 7.936101 8.907050 4.400204 6.065552 26 C 5.254813 2.375975 3.627872 2.357675 2.958193 27 C 6.423555 3.626432 2.351183 2.647276 3.572683 28 C 7.602494 4.082149 1.346378 4.033715 4.571790 29 C 7.848457 3.620339 2.355936 4.946554 5.045848 30 C 6.926588 2.346917 3.614131 4.796959 4.628497 31 C 5.593941 1.355652 4.073115 3.684537 3.622267 32 H 7.993277 6.874468 6.524214 4.708074 3.122816 33 H 6.729190 3.345746 4.853779 4.246148 2.133525 34 H 4.077083 4.769211 5.746984 0.978850 3.236691 35 H 2.858963 2.265113 6.244409 3.361209 4.105459 36 H 2.451049 7.214453 10.600104 6.001615 6.793123 37 H 4.426897 8.677706 11.295112 6.499822 7.202983 38 H 6.776659 10.749613 12.580381 7.893307 8.701927 39 H 7.115663 9.692831 9.658099 5.724977 7.416999 40 H 4.911206 7.321489 7.914954 3.567278 5.593074 41 H 6.561667 4.514848 2.592999 2.248550 3.694390 42 H 8.887277 4.508544 2.599758 5.991417 6.008529 43 H 7.368512 2.559790 4.514131 5.766999 5.365279 44 H 4.108713 2.313045 6.128131 3.364916 2.072396 45 H 3.472743 3.844683 6.735627 2.717706 2.046491 46 H 4.221842 4.646607 5.538217 2.604089 5.144196 47 H 3.518544 4.379308 6.626870 3.933271 5.938440 48 H 4.646066 3.475190 4.927552 3.337892 5.216116 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428665 6.389666 0.000000 9 N 9.081723 11.159586 7.616891 0.000000 10 C 1.321598 1.358164 5.709031 9.847511 0.000000 11 C 2.203397 1.322046 5.621566 11.239006 2.086615 12 C 2.430500 3.595007 3.343635 9.958971 3.466765 13 C 3.268440 4.342376 2.936232 9.932569 4.233661 14 C 4.599306 5.839093 2.466974 10.019210 5.691045 15 C 5.704441 6.833320 3.156328 10.327283 6.707236 16 C 4.710470 6.397713 1.304290 8.879952 5.968028 17 C 5.996127 8.001293 2.305012 7.760184 7.316594 18 C 5.206859 7.320612 1.376171 6.856121 6.511068 19 C 8.152245 10.289598 6.471216 1.163350 9.004928 20 C 5.574343 7.804101 2.454857 5.389468 6.796818 21 C 6.461350 8.718334 3.724411 4.831537 7.647326 22 C 7.174217 9.428676 4.867731 3.509043 8.249698 23 C 7.105844 9.309485 5.075063 2.592283 8.080122 24 C 6.307346 8.456513 4.238822 3.509303 7.275946 25 C 5.491214 7.665103 2.858261 4.832204 6.594057 26 C 3.957204 4.230322 4.394356 11.253176 4.541249 27 C 4.285955 4.257668 5.157057 11.402381 4.592379 28 C 5.350069 4.781173 6.511978 12.711339 5.402359 29 C 6.050709 5.254001 7.185976 13.809659 6.094427 30 C 5.822871 5.227445 6.663071 13.695305 6.055186 31 C 4.846010 4.735334 5.331351 12.482860 5.328986 32 H 2.100625 2.150666 6.334713 9.547777 1.081667 33 H 3.230928 2.150416 6.103816 12.181875 3.146738 34 H 3.243107 4.991755 1.871847 8.084179 4.357720 35 H 5.084457 6.085148 3.317764 10.924887 6.118963 36 H 6.860054 8.892969 3.349007 7.722100 8.169874 37 H 6.823484 9.041539 4.066005 5.637484 8.039281 38 H 7.994569 10.234997 5.828121 3.490093 9.041224 39 H 6.579944 8.606266 4.881069 3.490952 7.420823 40 H 5.109723 7.161976 2.511452 5.648263 6.180049 41 H 4.072225 4.329054 4.902323 10.586748 4.387567 42 H 6.987855 5.959532 8.262293 14.807533 6.901857 43 H 6.627983 5.917327 7.425742 14.614053 6.839262 44 H 3.262675 3.967539 4.052637 10.891577 4.125049 45 H 2.527349 4.201093 2.745518 9.134504 3.762615 46 H 5.591154 6.853125 2.959127 9.580190 6.575816 47 H 6.617722 7.836890 3.472848 10.541529 7.685004 48 H 6.028970 6.810033 4.157516 11.270940 6.880154 11 12 13 14 15 11 C 0.000000 12 C 2.515771 0.000000 13 C 3.324616 1.554222 0.000000 14 C 4.741729 2.544915 1.562860 0.000000 15 C 5.811138 3.913761 2.553552 1.532997 0.000000 16 C 5.413848 2.953153 2.505731 1.501884 2.481028 17 C 7.162724 4.732637 4.781303 3.914689 4.691837 18 C 6.619498 4.331707 4.226564 3.661955 4.345263 19 C 10.280800 8.883318 8.850641 8.888965 9.227988 20 C 7.321049 5.299352 5.225552 4.916097 5.463664 21 C 8.295327 6.323324 6.462107 6.129650 6.763728 22 C 9.166608 7.399342 7.522798 7.323878 7.871943 23 C 9.169362 7.597788 7.555069 7.514600 7.902860 24 C 8.297950 6.772607 6.532881 6.569563 6.831071 25 C 7.331666 5.582475 5.284247 5.209774 5.523474 26 C 3.187090 2.502825 1.520208 2.534755 3.001390 27 C 3.557523 3.558767 2.529383 3.631769 3.688125 28 C 4.185430 4.691580 3.804259 4.784191 4.697675 29 C 4.494135 5.048807 4.347020 5.135726 5.138162 30 C 4.200516 4.366723 3.844401 4.425716 4.666243 31 C 3.551874 3.092121 2.557075 3.118732 3.625089 32 H 3.131246 4.454038 5.157543 6.595830 7.552597 33 H 1.080664 2.847597 3.526525 4.801369 5.821340 34 H 4.364743 2.663511 1.921354 2.472135 3.048942 35 H 4.863027 2.745061 2.170143 1.093044 2.158205 36 H 8.081080 5.685934 5.840125 4.953267 5.697654 37 H 8.534813 6.468573 6.753666 6.299219 7.052476 38 H 9.998031 8.254006 8.482715 8.257840 8.857733 39 H 8.554662 7.242242 6.880379 7.045075 7.164537 40 H 6.798187 5.117218 4.578735 4.582193 4.735977 41 H 3.863775 3.802600 2.722960 3.875163 3.838175 42 H 5.318140 6.093954 5.431341 6.189485 6.109496 43 H 4.863887 5.049449 4.694523 5.099555 5.379638 44 H 2.727866 1.090508 2.193506 2.811139 4.225810 45 H 3.309894 1.091115 2.181702 2.753211 4.188189 46 H 5.988420 4.210902 2.772400 2.166508 1.092399 47 H 6.772870 4.711505 3.507575 2.172276 1.092945 48 H 5.768978 4.233587 2.815854 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726416 6.610153 5.692775 0.000000 20 C 3.590448 2.535614 1.466761 4.226117 0.000000 21 C 4.716929 3.032160 2.500745 3.716796 1.403202 22 C 5.971900 4.410158 3.771767 2.451249 2.424116 23 C 6.314502 5.205639 4.263852 1.428932 2.797185 24 C 5.532192 4.942879 3.760028 2.451194 2.424734 25 C 4.148585 3.760438 2.481919 3.717147 1.402993 26 C 3.850543 6.217395 5.715598 10.202035 6.705089 27 C 4.868774 7.214293 6.515895 10.419014 7.308432 28 C 6.129091 8.515550 7.875196 11.751065 8.693015 29 C 6.577130 8.977058 8.523960 12.809247 9.494926 30 C 5.864789 8.201903 7.933822 12.641622 9.044844 31 C 4.514010 6.830174 6.574582 11.406408 7.713088 32 H 6.758708 7.926864 7.031294 8.800939 7.105707 33 H 5.676863 7.564049 7.156354 11.193140 8.008729 34 H 2.412579 4.131547 3.108342 7.020825 3.706416 35 H 2.121051 4.272452 4.332268 9.781111 5.694182 36 H 3.491442 1.081058 2.215522 6.611645 2.942264 37 H 4.824478 2.746881 2.727973 4.584403 2.163215 38 H 6.862376 5.077626 4.648240 2.673125 3.409001 39 H 6.175216 5.882383 4.631249 2.673440 3.409764 40 H 3.766964 4.026881 2.681387 4.593311 2.152999 41 H 4.889194 7.110245 6.236241 9.646792 6.839691 42 H 7.644922 10.048576 9.603925 13.824367 10.567541 43 H 6.510088 8.765727 8.639055 13.542078 9.826073 44 H 3.359280 5.080065 4.953189 9.799774 6.063421 45 H 2.559111 3.872546 3.486212 8.044701 4.415633 46 H 2.756284 4.797753 4.168789 8.517903 5.050189 47 H 2.702931 4.532664 4.420975 9.432967 5.596819 48 H 3.435156 5.726838 5.396878 10.189247 6.502772 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411228 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967979 8.999644 8.949176 7.849388 6.649530 27 C 8.626953 9.520551 9.268558 8.057357 6.989108 28 C 10.013250 10.904853 10.627431 9.395441 8.354289 29 C 10.780189 11.772929 11.622213 10.444004 9.319460 30 C 10.267462 11.363564 11.376843 10.291309 9.073640 31 C 8.911899 10.034652 10.110749 9.076578 7.823970 32 H 7.865379 8.297415 8.020967 7.270814 6.783067 33 H 9.012761 9.970618 10.030390 9.139847 8.091162 34 H 5.029805 5.920528 5.767949 4.661177 3.470787 35 H 6.797959 8.064103 8.383658 7.524502 6.151328 36 H 2.940043 4.261536 5.278861 5.290431 4.290539 37 H 1.085433 2.135515 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144949 1.084694 41 H 8.174260 8.951528 8.567822 7.305560 6.341036 42 H 11.858756 12.839034 12.658814 11.460793 10.359804 43 H 11.003318 12.152299 12.248384 11.207900 9.956662 44 H 7.008996 8.164332 8.485003 7.726783 6.498040 45 H 5.334388 6.431921 6.740073 6.042507 4.861860 46 H 6.414691 7.393624 7.255639 6.089193 4.861871 47 H 6.811100 7.960421 8.092334 7.110067 5.798248 48 H 7.818067 8.910432 8.888891 7.764421 6.488264 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396676 2.382780 2.726772 2.397722 1.386502 32 H 5.507302 5.412234 6.187557 6.972858 7.047380 33 H 3.029400 3.508777 3.876229 3.858900 3.416973 34 H 3.192587 3.612353 4.998962 5.878809 5.632095 35 H 2.761865 4.048079 5.009121 5.062319 4.101978 36 H 7.271814 8.289962 9.586953 10.019026 9.199571 37 H 8.272367 9.073387 10.446772 11.099634 10.461947 38 H 9.975264 10.539595 11.924887 12.764243 12.310583 39 H 8.075252 8.096822 9.378976 10.520021 10.510155 40 H 5.840291 6.067378 7.410403 8.422127 8.265132 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383489 2.165420 1.084906 44 H 2.739427 3.977593 4.907960 4.960365 4.030937 45 H 3.453173 4.465101 5.683947 6.108619 5.413805 46 H 3.330034 3.685491 4.786079 5.491234 5.257726 47 H 4.009205 4.748954 5.679607 6.002461 5.433544 48 H 2.665091 3.207623 3.966938 4.283530 3.885935 31 32 33 34 35 31 C 0.000000 32 H 6.363737 0.000000 33 H 2.966038 4.162851 0.000000 34 H 4.428285 4.985620 4.936296 0.000000 35 H 2.822192 7.099961 4.713790 3.478325 0.000000 36 H 7.829351 8.731960 8.488230 5.171439 5.219358 37 H 9.082494 8.325751 9.186864 5.558687 6.815444 38 H 10.966879 9.046314 10.806827 6.942789 8.936767 39 H 9.374286 7.323933 9.421135 4.961533 8.060669 40 H 7.073770 6.435769 7.515802 2.703043 5.604243 41 H 3.371248 5.057625 4.094049 3.176235 4.531426 42 H 3.392061 7.729957 4.620951 6.934225 6.071504 43 H 2.137773 7.851821 3.940337 6.552803 4.572818 44 H 2.797350 5.163322 2.684256 3.641854 2.564915 45 H 4.096412 4.613591 3.793028 2.552825 3.055632 46 H 4.260106 7.310225 6.158656 2.615573 3.063796 47 H 4.433334 8.529888 6.745867 3.862378 2.517328 48 H 3.079622 7.765003 5.621531 3.717258 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324846 0.000000 38 H 4.726962 2.462525 0.000000 39 H 6.304209 4.963924 4.307899 0.000000 40 H 4.757361 4.302272 4.962781 2.477741 0.000000 41 H 8.185450 8.732003 9.991586 7.243210 5.377442 42 H 11.087159 12.184157 13.834831 11.494576 9.442845 43 H 9.714932 11.114601 13.068614 11.478519 9.188234 44 H 5.965974 7.011595 8.965294 8.253408 6.074687 45 H 4.771303 5.428328 7.243976 6.627388 4.575217 46 H 5.813990 6.860846 8.424719 6.308648 3.967740 47 H 5.432688 7.011837 8.900466 7.515354 5.117006 48 H 6.732076 8.111633 9.907422 8.018037 5.634602 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465625 5.956979 4.509833 0.000000 45 H 4.539664 7.164246 6.067667 1.773165 0.000000 46 H 3.523840 6.455148 6.092756 4.758795 4.400551 47 H 4.916976 6.925707 6.014403 4.911379 4.844921 48 H 3.563083 5.188412 4.586177 4.420200 4.745668 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327058 0.0737501 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8659436242 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8115371863 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= -0.000024 -0.000002 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 748. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3532 3320. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 748. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3085 755. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000239 -0.000003061 -0.000001856 2 9 -0.000000605 -0.000001540 -0.000001126 3 9 0.000002196 0.000002618 0.000001246 4 8 0.000000607 0.000000970 -0.000000046 5 7 -0.000002213 0.000001057 0.000000804 6 7 -0.000001993 0.000001160 0.000001174 7 7 -0.000002934 0.000002240 0.000001798 8 7 0.000000288 -0.000000910 -0.000000654 9 7 0.000000075 0.000001985 0.000001196 10 6 -0.000002768 0.000002299 0.000002150 11 6 -0.000002391 0.000000888 0.000001115 12 6 -0.000001413 -0.000000411 0.000000087 13 6 0.000000170 -0.000000040 -0.000000144 14 6 0.000000711 -0.000001331 -0.000000922 15 6 0.000002281 -0.000001028 -0.000001018 16 6 0.000000361 -0.000001745 -0.000001159 17 6 -0.000000434 -0.000002502 -0.000001638 18 6 0.000000083 -0.000001392 -0.000000794 19 6 0.000000200 0.000001394 0.000000910 20 6 0.000000030 -0.000000671 -0.000000389 21 6 -0.000000717 -0.000001012 -0.000000657 22 6 -0.000000508 -0.000000463 -0.000000154 23 6 -0.000000051 0.000000737 0.000000503 24 6 0.000000760 0.000001099 0.000000561 25 6 0.000000749 0.000000380 0.000000112 26 6 0.000000686 0.000000104 0.000000170 27 6 0.000001201 0.000001217 0.000000613 28 6 0.000001259 0.000001628 0.000000875 29 6 0.000001191 0.000000839 0.000000314 30 6 0.000000514 -0.000000241 -0.000000219 31 6 0.000000116 -0.000000444 -0.000000405 32 1 -0.000002961 0.000003076 0.000002475 33 1 -0.000002264 0.000000693 0.000000890 34 1 0.000000612 0.000000333 0.000000307 35 1 0.000000338 -0.000002046 -0.000001297 36 1 -0.000000643 -0.000003156 -0.000001855 37 1 -0.000001297 -0.000001862 -0.000000965 38 1 -0.000001223 -0.000000672 -0.000000215 39 1 0.000001376 0.000001921 0.000000998 40 1 0.000001317 0.000000721 0.000000198 41 1 0.000001475 0.000001808 0.000000958 42 1 0.000001350 0.000001133 0.000000523 43 1 0.000000131 -0.000000817 -0.000000544 44 1 -0.000001784 -0.000001059 -0.000000292 45 1 -0.000001690 -0.000000530 -0.000000043 46 1 0.000002729 -0.000000443 -0.000000763 47 1 0.000002722 -0.000001963 -0.000001737 48 1 0.000002603 -0.000000963 -0.000001088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003156 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 0.000000688 RMS 0.000000093 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= 1.00D-11 DEPred=-1.73D-11 R=-5.79D-01 Trust test=-5.79D-01 RLast= 8.89D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-1.04101529D-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= 2.39759522D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002546 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 0.00000 0.00000 0.00000 0.00000 3.27922 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R4 2.54428 0.00000 0.00000 0.00000 0.00000 2.54429 R5 2.65515 -0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.84976 0.00000 0.00000 0.00000 0.00000 1.84976 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54119 -0.00000 0.00000 -0.00000 -0.00000 2.54119 R9 2.72580 -0.00000 0.00000 -0.00000 -0.00000 2.72580 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49830 -0.00000 0.00000 -0.00000 -0.00000 2.49830 R13 2.46475 -0.00000 0.00000 -0.00000 -0.00000 2.46475 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06076 -0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70029 0.00000 0.00000 0.00000 0.00000 2.70029 R33 2.65167 -0.00000 0.00000 -0.00000 -0.00000 2.65167 R34 2.65127 -0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65140 -0.00000 0.00000 -0.00000 -0.00000 2.65140 R38 2.05055 -0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64971 -0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 -0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 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 1.56443 0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85047 0.00000 0.00000 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0.00000 0.00000 0.03242 D103 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D104 3.13693 0.00000 0.00000 -0.00000 -0.00000 3.13693 D105 -0.02773 -0.00000 0.00000 -0.00000 -0.00000 -0.02773 D106 3.10241 -0.00000 0.00000 -0.00000 -0.00000 3.10240 D107 -3.13141 -0.00000 0.00000 -0.00000 -0.00000 -3.13141 D108 -0.00128 -0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.13922 -0.00000 0.00000 -0.00000 -0.00000 3.13922 D110 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D111 0.00334 -0.00000 0.00000 -0.00000 -0.00000 0.00334 D112 -3.13584 -0.00000 0.00000 0.00000 0.00000 -3.13584 D113 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 D114 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D115 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 D116 3.14016 0.00000 0.00000 0.00000 0.00000 3.14016 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D120 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13079 0.00000 0.00000 0.00000 0.00000 3.13079 D122 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000159 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.889533D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995443 7.984300 6.706317 2 9 0 -2.014303 10.796734 2.824207 3 9 0 2.463748 9.476361 0.054289 4 8 0 1.049214 8.394194 4.507369 5 7 0 1.083032 11.160041 5.095507 6 7 0 2.108704 10.875576 5.924527 7 7 0 2.700843 12.490062 4.453911 8 7 0 -0.529433 7.361494 6.476605 9 7 0 3.814984 4.264222 11.912591 10 6 0 3.051101 11.699999 5.501636 11 6 0 1.454049 12.115008 4.224470 12 6 0 -0.144468 10.404107 5.144611 13 6 0 -0.084090 9.167661 4.204845 14 6 0 -1.387654 8.322018 4.372607 15 6 0 -1.376626 7.099755 3.447388 16 6 0 -1.519684 7.874236 5.800092 17 6 0 -2.201416 7.296720 8.061962 18 6 0 -0.888170 7.035719 7.764636 19 6 0 3.016085 4.736447 11.211059 20 6 0 0.111761 6.450621 8.664184 21 6 0 -0.089855 6.417306 10.052426 22 6 0 0.857271 5.852850 10.892013 23 6 0 2.034526 5.316014 10.349379 24 6 0 2.251845 5.351020 8.964597 25 6 0 1.295141 5.914785 8.134201 26 6 0 0.062860 9.644520 2.768863 27 6 0 1.203653 9.323510 2.033395 28 6 0 1.350578 9.800495 0.738778 29 6 0 0.394188 10.599686 0.128433 30 6 0 -0.749337 10.926287 0.851621 31 6 0 -0.894013 10.448221 2.145031 32 1 0 4.024370 11.736144 5.972216 33 1 0 0.792756 12.501757 3.462269 34 1 0 0.850015 7.941962 5.352327 35 1 0 -2.242499 8.956743 4.125406 36 1 0 -2.739547 7.104414 8.979633 37 1 0 -0.985672 6.851876 10.484659 38 1 0 0.697492 5.832419 11.965097 39 1 0 3.163808 4.934623 8.549071 40 1 0 1.454550 5.937031 7.061515 41 1 0 1.972611 8.706132 2.481051 42 1 0 0.543401 10.955660 -0.885222 43 1 0 -1.529814 11.547838 0.425534 44 1 0 -0.974931 11.057085 4.874130 45 1 0 -0.276418 10.078951 6.177759 46 1 0 -0.498370 6.482904 3.651090 47 1 0 -2.273728 6.494758 3.601388 48 1 0 -1.346471 7.412750 2.400486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893179 0.000000 3 F 8.733755 5.428514 0.000000 4 O 4.621973 4.241506 4.796031 0.000000 5 N 5.414240 3.858015 5.491359 2.827889 0.000000 6 N 5.918022 5.159204 6.045126 3.047641 1.349147 7 N 7.604137 5.268387 5.338097 4.416659 2.190415 8 N 2.553793 5.229314 7.394453 2.726992 4.351601 9 N 9.344848 12.619550 13.023500 8.918714 10.074151 10 C 7.198498 5.800244 5.912964 3.990547 2.080816 11 C 6.558985 3.965860 5.037098 3.753449 1.344738 12 C 4.052462 3.005780 5.794383 2.422954 1.442429 13 C 4.016675 2.878500 4.879947 1.405044 2.474880 14 C 2.853987 2.985708 5.900311 2.441658 3.831611 15 C 3.744810 3.802978 5.648881 2.946834 5.025150 16 C 1.735287 4.200183 7.172781 2.922452 4.250539 17 C 1.714940 6.302317 9.520369 4.940261 5.874751 18 C 2.541740 6.310409 8.754515 4.026003 5.293384 19 C 8.184113 11.505267 12.134470 7.885883 9.077402 20 C 3.979965 7.583810 9.424289 4.683525 5.988110 21 C 4.700464 8.667759 10.762966 5.996101 6.959903 22 C 6.075074 9.888247 11.539794 6.874514 7.862361 23 C 6.759603 10.151824 11.112227 6.676459 7.915880 24 C 6.290311 9.249876 9.821249 5.529386 7.076772 25 C 4.973012 7.936113 8.907045 4.400212 6.065589 26 C 5.254815 2.375976 3.627872 2.357671 2.958179 27 C 6.423557 3.626433 2.351183 2.647268 3.572663 28 C 7.602499 4.082148 1.346378 4.033706 4.571765 29 C 7.848465 3.620339 2.355936 4.946548 5.045822 30 C 6.926597 2.346916 3.614131 4.796955 4.628475 31 C 5.593947 1.355652 4.073115 3.684535 3.622251 32 H 7.993310 6.874447 6.524111 4.708074 3.122816 33 H 6.729169 3.345714 4.853820 4.246184 2.133525 34 H 4.077086 4.769218 5.746975 0.978850 3.236709 35 H 2.858964 2.265118 6.244418 3.361210 4.105456 36 H 2.451050 7.214463 10.600102 6.001615 6.793133 37 H 4.426899 8.677703 11.295089 6.499808 7.202971 38 H 6.776661 10.749611 12.580355 7.893295 8.701924 39 H 7.115661 9.692845 9.658094 5.724988 7.417045 40 H 4.911202 7.321505 7.914958 3.567297 5.593125 41 H 6.561667 4.514848 2.592999 2.248540 3.694374 42 H 8.887286 4.508543 2.599758 5.991410 6.008501 43 H 7.368522 2.559789 4.514131 5.766996 5.365259 44 H 4.108696 2.313064 6.128137 3.364916 2.072394 45 H 3.472755 3.844707 6.735615 2.717702 2.046492 46 H 4.221845 4.646604 5.538222 2.604085 5.144199 47 H 3.518549 4.379305 6.626881 3.933269 5.938442 48 H 4.646069 3.475182 4.927565 3.337888 5.216111 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428694 6.389694 0.000000 9 N 9.081757 11.159645 7.616889 0.000000 10 C 1.321598 1.358164 5.709064 9.847570 0.000000 11 C 2.203397 1.322046 5.621584 11.239042 2.086615 12 C 2.430501 3.595007 3.343636 9.958966 3.466766 13 C 3.268429 4.342377 2.936232 9.932565 4.233654 14 C 4.599308 5.839094 2.466973 10.019208 5.691047 15 C 5.704434 6.833320 3.156326 10.327281 6.707231 16 C 4.710491 6.397727 1.304289 8.879951 5.968050 17 C 5.996164 8.001312 2.305012 7.760184 7.316630 18 C 5.206895 7.320641 1.376171 6.856120 6.511108 19 C 8.152280 10.289654 6.471215 1.163350 9.004987 20 C 5.574382 7.804140 2.454857 5.389467 6.796867 21 C 6.461377 8.718357 3.724409 4.831537 7.647361 22 C 7.174244 9.428706 4.867729 3.509044 8.249739 23 C 7.105882 9.309538 5.075062 2.592283 8.080179 24 C 6.307395 8.456584 4.238823 3.509302 7.276018 25 C 5.491266 7.665169 2.858263 4.832204 6.594126 26 C 3.957169 4.230302 4.394356 11.253169 4.541214 27 C 4.285899 4.257643 5.157054 11.402366 4.592326 28 C 5.350005 4.781130 6.511976 12.711323 5.402288 29 C 6.050652 5.253945 7.185976 13.809647 6.094357 30 C 5.822829 5.227392 6.663073 13.695298 6.055130 31 C 4.845981 4.735297 5.331354 12.482857 5.328947 32 H 2.100625 2.150666 6.334753 9.547854 1.081667 33 H 3.230928 2.150416 6.103828 12.181904 3.146738 34 H 3.243116 4.991787 1.871850 8.084174 4.357742 35 H 5.084459 6.085137 3.317763 10.924885 6.118960 36 H 6.860093 8.892987 3.349006 7.722099 8.169912 37 H 6.823499 9.041542 4.066001 5.637485 8.039301 38 H 7.994589 10.235016 5.828119 3.490094 9.041256 39 H 6.580000 8.606354 4.881070 3.490951 7.420907 40 H 5.109784 7.162058 2.511455 5.648263 6.180129 41 H 4.072166 4.329045 4.902318 10.586730 4.387519 42 H 6.987794 5.959470 8.262293 14.807519 6.901779 43 H 6.627947 5.917269 7.425746 14.614049 6.839208 44 H 3.262680 3.967534 4.052627 10.891565 4.125050 45 H 2.527360 4.201095 2.745523 9.134492 3.762622 46 H 5.591147 6.853134 2.959125 9.580186 6.575816 47 H 6.617723 7.836889 3.472847 10.541528 7.685004 48 H 6.028952 6.810023 4.157514 11.270936 6.880137 11 12 13 14 15 11 C 0.000000 12 C 2.515770 0.000000 13 C 3.324622 1.554222 0.000000 14 C 4.741729 2.544916 1.562861 0.000000 15 C 5.811139 3.913761 2.553551 1.532996 0.000000 16 C 5.413855 2.953155 2.505732 1.501884 2.481028 17 C 7.162728 4.732635 4.781301 3.914689 4.691840 18 C 6.619512 4.331705 4.226563 3.661955 4.345264 19 C 10.280834 8.883314 8.850637 8.888963 9.227986 20 C 7.321071 5.299349 5.225549 4.916097 5.463664 21 C 8.295331 6.323308 6.462096 6.129646 6.763730 22 C 9.166618 7.399328 7.522788 7.323874 7.871944 23 C 9.169394 7.597784 7.555065 7.514598 7.902858 24 C 8.298000 6.772614 6.532884 6.569563 6.831067 25 C 7.331713 5.582485 5.284252 5.209775 5.523469 26 C 3.187084 2.502825 1.520208 2.534757 3.001391 27 C 3.557522 3.558762 2.529381 3.631773 3.688131 28 C 4.185418 4.691575 3.804258 4.784195 4.697682 29 C 4.494110 5.048806 4.347020 5.135732 5.138168 30 C 4.200485 4.366726 3.844402 4.425721 4.666245 31 C 3.551850 3.092126 2.557077 3.118736 3.625089 32 H 3.131246 4.454039 5.157533 6.595833 7.552590 33 H 1.080664 2.847595 3.526539 4.801367 5.821346 34 H 4.364772 2.663513 1.921355 2.472137 3.048940 35 H 4.863015 2.745064 2.170144 1.093044 2.158205 36 H 8.081081 5.685930 5.840123 4.953268 5.697658 37 H 8.534798 6.468546 6.753649 6.299214 7.052480 38 H 9.998031 8.253985 8.482702 8.257836 8.857736 39 H 8.554728 7.242257 6.880388 7.045076 7.164531 40 H 6.798252 5.117241 4.578749 4.582196 4.735969 41 H 3.863787 3.802590 2.722957 3.875165 3.838182 42 H 5.318112 6.093952 5.431341 6.189491 6.109502 43 H 4.863850 5.049455 4.694524 5.099560 5.379639 44 H 2.727857 1.090508 2.193505 2.811131 4.225803 45 H 3.309892 1.091115 2.181703 2.753222 4.188196 46 H 5.988431 4.210901 2.772398 2.166508 1.092399 47 H 6.772869 4.711507 3.507575 2.172276 1.092945 48 H 5.768974 4.233586 2.815853 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726415 6.610153 5.692775 0.000000 20 C 3.590448 2.535615 1.466760 4.226117 0.000000 21 C 4.716928 3.032162 2.500745 3.716797 1.403202 22 C 5.971899 4.410160 3.771767 2.451250 2.424116 23 C 6.314501 5.205639 4.263852 1.428933 2.797185 24 C 5.532191 4.942877 3.760028 2.451194 2.424733 25 C 4.148585 3.760435 2.481918 3.717147 1.402993 26 C 3.850545 6.217395 5.715597 10.202029 6.705087 27 C 4.868775 7.214291 6.515891 10.419000 7.308425 28 C 6.129093 8.515550 7.875193 11.751050 8.693008 29 C 6.577135 8.977062 8.523961 12.809236 9.494922 30 C 5.864794 8.201909 7.933824 12.641617 9.044844 31 C 4.514015 6.830178 6.574585 11.406406 7.713089 32 H 6.758735 7.926912 7.031345 8.801016 7.105770 33 H 5.676861 7.564037 7.156357 11.193167 8.008741 34 H 2.412583 4.131549 3.108343 7.020820 3.706415 35 H 2.121051 4.272452 4.332267 9.781109 5.694181 36 H 3.491443 1.081058 2.215521 6.611644 2.942263 37 H 4.824475 2.746886 2.727972 4.584403 2.163214 38 H 6.862375 5.077629 4.648240 2.673125 3.409001 39 H 6.175217 5.882381 4.631248 2.673439 3.409764 40 H 3.766964 4.026877 2.681386 4.593311 2.152999 41 H 4.889193 7.110240 6.236234 9.646775 6.839680 42 H 7.644927 10.048580 9.603925 13.824355 10.567537 43 H 6.510094 8.765734 8.639060 13.542075 9.826075 44 H 3.359269 5.080047 4.953174 9.799762 6.063408 45 H 2.559123 3.872550 3.486213 8.044690 4.415628 46 H 2.756283 4.797755 4.168790 8.517901 5.050189 47 H 2.702931 4.532669 4.420977 9.432967 5.596821 48 H 3.435155 5.726841 5.396879 10.189244 6.502772 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411227 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967968 8.999634 8.949170 7.849390 6.649534 27 C 8.626937 9.520534 9.268547 8.057353 6.989107 28 C 10.013235 10.904836 10.627418 9.395436 8.354287 29 C 10.780178 11.772916 11.622205 10.444002 9.319461 30 C 10.267455 11.363556 11.376839 10.291311 9.073644 31 C 8.911893 10.034646 10.110747 9.076583 7.823976 32 H 7.865431 8.297474 8.021042 7.270901 6.783148 33 H 9.012753 9.970618 10.030413 9.139891 8.091202 34 H 5.029797 5.920520 5.767945 4.661180 3.470794 35 H 6.797955 8.064100 8.383657 7.524503 6.151329 36 H 2.940046 4.261538 5.278859 5.290426 4.290534 37 H 1.085433 2.135516 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144950 1.084695 41 H 8.174240 8.951507 8.567807 7.305554 6.341032 42 H 11.858744 12.839020 12.658804 11.460790 10.359804 43 H 11.003313 12.152294 12.248382 11.207904 9.956667 44 H 7.008970 8.164308 8.484991 7.726783 6.498041 45 H 5.334369 6.431902 6.740062 6.042508 4.861866 46 H 6.414694 7.393625 7.255637 6.089187 4.861865 47 H 6.811108 7.960427 8.092334 7.110060 5.798240 48 H 7.818068 8.910432 8.888889 7.764417 6.488259 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789203 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507261 5.412167 6.187469 6.972772 7.047314 33 H 3.029416 3.508813 3.876260 3.858911 3.416963 34 H 3.192586 3.612346 4.998955 5.878805 5.632094 35 H 2.761869 4.048085 5.009129 5.062329 4.101987 36 H 7.271814 8.289960 9.586953 10.019030 9.199577 37 H 8.272351 9.073367 10.446752 11.099618 10.461936 38 H 9.975249 10.539574 11.924865 12.764226 12.310571 39 H 8.075259 8.096824 9.378976 10.520022 10.510160 40 H 5.840303 6.067387 7.410410 8.422135 8.265142 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383488 2.165421 1.084906 44 H 2.739433 3.977598 4.907968 4.960377 4.030953 45 H 3.453173 4.465093 5.683940 6.108619 5.413813 46 H 3.330034 3.685494 4.786083 5.491236 5.257725 47 H 4.009207 4.748961 5.679616 6.002469 5.433548 48 H 2.665092 3.207631 3.966948 4.283536 3.885936 31 32 33 34 35 31 C 0.000000 32 H 6.363692 0.000000 33 H 2.966027 4.162851 0.000000 34 H 4.428286 4.985640 4.936328 0.000000 35 H 2.822198 7.099959 4.713772 3.478328 0.000000 36 H 7.829356 8.732013 8.488214 5.171440 5.219358 37 H 9.082483 8.325788 9.186835 5.558675 6.815438 38 H 10.966869 9.046365 10.806815 6.942778 8.936762 39 H 9.374294 7.324031 9.421197 4.961541 8.060671 40 H 7.073782 6.435858 7.515862 2.703060 5.604246 41 H 3.371248 5.057561 4.094096 3.176224 4.531430 42 H 3.392062 7.729861 4.620960 6.934220 6.071515 43 H 2.137773 7.851758 3.940312 6.552803 4.572827 44 H 2.797364 5.163324 2.684241 3.641853 2.564908 45 H 4.096423 4.613601 3.793021 2.552824 3.055647 46 H 4.260104 7.310221 6.158674 2.615569 3.063796 47 H 4.433335 8.529888 6.745867 3.862377 2.517328 48 H 3.079620 7.764981 5.621537 3.717255 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324857 0.000000 38 H 4.726966 2.462526 0.000000 39 H 6.304203 4.963924 4.307898 0.000000 40 H 4.757353 4.302272 4.962781 2.477742 0.000000 41 H 8.185444 8.731978 9.991561 7.243210 5.377449 42 H 11.087163 12.184142 13.834813 11.494576 9.442852 43 H 9.714941 11.114592 13.068605 11.478526 9.188244 44 H 5.965956 7.011557 8.965263 8.253416 6.074700 45 H 4.771307 5.428300 7.243951 6.627396 4.575235 46 H 5.813993 6.860851 8.424722 6.308639 3.967729 47 H 5.432695 7.011850 8.900476 7.515343 5.116991 48 H 6.732080 8.111635 9.907423 8.018031 5.634595 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465625 5.956992 4.509850 0.000000 45 H 4.539649 7.164246 6.067679 1.773165 0.000000 46 H 3.523844 6.455150 6.092754 4.758789 4.400554 47 H 4.916983 6.925715 6.014406 4.911372 4.844932 48 H 3.563093 5.188420 4.586175 4.420196 4.745675 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327058 0.0737501 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8660743405 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8116678438 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= 0.000025 0.000002 -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 640. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 2924 2787. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1271. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2255 856. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000191 -0.000002967 -0.000001908 2 9 -0.000000391 -0.000001651 -0.000000709 3 9 0.000002030 0.000002639 0.000001345 4 8 0.000000645 0.000000518 0.000000803 5 7 -0.000001855 0.000000308 0.000000798 6 7 -0.000002509 0.000001725 0.000001471 7 7 -0.000002705 0.000002068 0.000001957 8 7 0.000000590 -0.000000864 -0.000000632 9 7 0.000000181 0.000001962 0.000001271 10 6 -0.000002668 0.000002300 0.000001751 11 6 -0.000002377 0.000001412 0.000001199 12 6 -0.000001440 -0.000000311 -0.000000043 13 6 0.000000094 -0.000000296 -0.000000115 14 6 0.000000811 -0.000001259 -0.000001003 15 6 0.000002312 -0.000001268 -0.000001269 16 6 0.000000375 -0.000001502 -0.000001040 17 6 -0.000000294 -0.000002595 -0.000001475 18 6 -0.000000050 -0.000001384 -0.000000982 19 6 0.000000014 0.000001406 0.000000843 20 6 0.000000026 -0.000000680 -0.000000483 21 6 -0.000000670 -0.000001105 -0.000000441 22 6 -0.000000838 -0.000000297 -0.000000091 23 6 0.000000211 0.000000663 0.000000355 24 6 0.000000838 0.000001091 0.000000543 25 6 0.000000788 0.000000439 0.000000134 26 6 0.000000305 0.000000260 -0.000000133 27 6 0.000001149 0.000001303 0.000000564 28 6 0.000001682 0.000001529 0.000000610 29 6 0.000001048 0.000000885 0.000000380 30 6 0.000000389 -0.000000198 -0.000000222 31 6 0.000000196 -0.000000640 -0.000000332 32 1 -0.000003046 0.000003030 0.000002490 33 1 -0.000002328 0.000000692 0.000000814 34 1 0.000000491 0.000000578 0.000000071 35 1 0.000000370 -0.000001918 -0.000001360 36 1 -0.000000754 -0.000003132 -0.000001900 37 1 -0.000001296 -0.000001907 -0.000000970 38 1 -0.000001241 -0.000000689 -0.000000210 39 1 0.000001377 0.000001942 0.000000969 40 1 0.000001343 0.000000692 0.000000227 41 1 0.000001434 0.000001881 0.000000864 42 1 0.000001382 0.000001151 0.000000440 43 1 0.000000179 -0.000000818 -0.000000552 44 1 -0.000001888 -0.000000983 -0.000000359 45 1 -0.000001727 -0.000000729 -0.000000146 46 1 0.000002689 -0.000000420 -0.000000758 47 1 0.000002730 -0.000001898 -0.000001698 48 1 0.000002590 -0.000000960 -0.000001066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003132 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 0.000000739 RMS 0.000000099 Search for a local minimum. Step number 138 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 138 DE= 4.09D-12 DEPred=-1.89D-11 R=-2.17D-01 Trust test=-2.17D-01 RLast= 9.19D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-1.18103041D-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= 2.39759561D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002639 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 -0.00000 0.00000 -0.00000 -0.00000 3.27922 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56181 -0.00000 0.00000 0.00000 0.00000 2.56181 R4 2.54429 -0.00000 0.00000 -0.00000 -0.00000 2.54428 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.84976 -0.00000 0.00000 -0.00000 -0.00000 1.84976 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54119 0.00000 0.00000 0.00000 0.00000 2.54119 R9 2.72580 0.00000 0.00000 0.00000 0.00000 2.72580 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49830 0.00000 0.00000 0.00000 0.00000 2.49830 R13 2.46475 0.00000 0.00000 0.00000 0.00000 2.46475 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 -0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06076 0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 -0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70029 -0.00000 0.00000 -0.00000 -0.00000 2.70029 R33 2.65167 0.00000 0.00000 0.00000 0.00000 2.65167 R34 2.65127 0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65140 0.00000 0.00000 0.00000 0.00000 2.65140 R38 2.05055 0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64971 0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 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 1.56443 -0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85047 -0.00000 0.00000 -0.00000 -0.00000 1.85047 A3 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11244 -0.00000 0.00000 -0.00000 -0.00000 2.11243 A5 2.25108 0.00000 0.00000 0.00000 0.00000 2.25108 A6 1.78642 0.00000 0.00000 0.00000 0.00000 1.78642 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96125 -0.00000 0.00000 -0.00000 -0.00000 1.96125 A9 2.01067 0.00000 0.00000 -0.00000 -0.00000 2.01067 A10 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A11 2.15103 0.00000 0.00000 0.00000 0.00000 2.15103 A12 1.92756 -0.00000 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 1.94258 0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90267 -0.00000 0.00000 0.00000 0.00000 1.90267 A17 1.86640 -0.00000 0.00000 -0.00000 -0.00000 1.86640 A18 1.93474 -0.00000 0.00000 0.00000 0.00000 1.93475 A19 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91787 A20 1.89779 0.00000 0.00000 0.00000 0.00000 1.89779 A21 1.91674 -0.00000 0.00000 -0.00000 -0.00000 1.91674 A22 1.93029 -0.00000 0.00000 0.00000 0.00000 1.93029 A23 1.87349 0.00000 0.00000 0.00000 0.00000 1.87350 A24 1.91044 0.00000 0.00000 -0.00000 -0.00000 1.91044 A25 1.90219 -0.00000 0.00000 0.00000 0.00000 1.90219 A26 1.93024 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A27 1.93973 0.00000 0.00000 0.00000 0.00000 1.93973 A28 1.91418 -0.00000 0.00000 -0.00000 -0.00000 1.91418 A29 1.89003 -0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91405 0.00000 0.00000 0.00000 0.00000 1.91405 A31 1.90935 -0.00000 0.00000 0.00000 0.00000 1.90935 A32 1.89582 0.00000 0.00000 0.00000 0.00000 1.89582 A33 1.92139 0.00000 0.00000 -0.00000 -0.00000 1.92139 A34 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A35 1.92829 0.00000 0.00000 -0.00000 -0.00000 1.92829 A36 1.89764 0.00000 0.00000 0.00000 0.00000 1.89764 A37 1.89452 0.00000 0.00000 0.00000 0.00000 1.89452 A38 1.89240 0.00000 0.00000 0.00000 0.00000 1.89240 A39 1.98203 0.00000 0.00000 0.00000 0.00000 1.98203 A40 2.15582 -0.00000 0.00000 -0.00000 -0.00000 2.15581 A41 2.14534 -0.00000 0.00000 0.00000 0.00000 2.14534 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10815 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A44 2.24822 0.00000 0.00000 0.00000 0.00000 2.24822 A45 1.99045 0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08372 0.00000 0.00000 0.00000 0.00000 2.08372 A47 2.20895 -0.00000 0.00000 -0.00000 -0.00000 2.20894 A48 2.11562 -0.00000 0.00000 -0.00000 -0.00000 2.11562 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07813 -0.00000 0.00000 -0.00000 -0.00000 2.07813 A51 2.10696 0.00000 0.00000 0.00000 0.00000 2.10696 A52 2.09791 0.00000 0.00000 0.00000 0.00000 2.09791 A53 2.07814 -0.00000 0.00000 -0.00000 -0.00000 2.07814 A54 2.08860 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A55 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A56 2.09302 0.00000 0.00000 -0.00000 -0.00000 2.09302 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09348 0.00000 0.00000 0.00000 0.00000 2.09348 A59 2.09722 0.00000 0.00000 -0.00000 -0.00000 2.09722 A60 2.08824 -0.00000 0.00000 -0.00000 -0.00000 2.08824 A61 2.09302 0.00000 0.00000 0.00000 0.00000 2.09302 A62 2.10192 -0.00000 0.00000 -0.00000 -0.00000 2.10192 A63 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A64 2.08254 0.00000 0.00000 0.00000 0.00000 2.08254 A65 2.09345 -0.00000 0.00000 -0.00000 -0.00000 2.09345 A66 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A67 2.13671 -0.00000 0.00000 -0.00000 -0.00000 2.13671 A68 2.04572 0.00000 0.00000 0.00000 0.00000 2.04572 A69 2.09382 -0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08747 0.00000 0.00000 0.00000 0.00000 2.08747 A71 2.10189 -0.00000 0.00000 -0.00000 -0.00000 2.10189 A72 2.07048 0.00000 0.00000 0.00000 0.00000 2.07048 A73 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A74 2.13573 -0.00000 0.00000 -0.00000 -0.00000 2.13573 A75 2.06327 0.00000 0.00000 0.00000 0.00000 2.06327 A76 2.10042 -0.00000 0.00000 -0.00000 -0.00000 2.10042 A77 2.11950 0.00000 0.00000 -0.00000 -0.00000 2.11950 A78 2.08233 -0.00000 0.00000 -0.00000 -0.00000 2.08233 A79 2.11930 0.00000 0.00000 -0.00000 -0.00000 2.11929 A80 2.08156 0.00000 0.00000 0.00000 0.00000 2.08156 A81 2.08326 -0.00000 0.00000 -0.00000 -0.00000 2.08326 A82 2.05437 0.00000 0.00000 0.00000 0.00000 2.05437 A83 2.14550 0.00000 0.00000 0.00000 0.00000 2.14550 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14206 -0.00000 0.00000 -0.00000 -0.00000 3.14206 D1 0.00074 -0.00000 0.00000 -0.00000 -0.00000 0.00074 D2 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D3 0.00746 0.00000 0.00000 0.00000 0.00000 0.00746 D4 -3.10984 0.00000 0.00000 -0.00000 -0.00000 -3.10984 D5 1.28385 -0.00000 0.00000 -0.00000 -0.00000 1.28385 D6 -0.82652 -0.00000 0.00000 0.00000 0.00000 -0.82652 D7 -2.93370 0.00000 0.00000 0.00000 0.00000 -2.93370 D8 0.00848 -0.00000 0.00000 -0.00000 -0.00000 0.00847 D9 3.06138 -0.00000 0.00000 0.00000 0.00000 3.06138 D10 -0.01004 0.00000 0.00000 0.00000 0.00000 -0.01004 D11 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000166 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.075436D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995439 7.984303 6.706312 2 9 0 -2.014303 10.796741 2.824216 3 9 0 2.463718 9.476348 0.054259 4 8 0 1.049216 8.394200 4.507365 5 7 0 1.083040 11.160032 5.095516 6 7 0 2.108684 10.875574 5.924573 7 7 0 2.700884 12.490027 4.453946 8 7 0 -0.529428 7.361503 6.476602 9 7 0 3.814987 4.264236 11.912595 10 6 0 3.051103 11.699978 5.501695 11 6 0 1.454092 12.114981 4.224475 12 6 0 -0.144469 10.404112 5.144601 13 6 0 -0.084089 9.167664 4.204837 14 6 0 -1.387652 8.322021 4.372602 15 6 0 -1.376626 7.099756 3.447386 16 6 0 -1.519680 7.874242 5.800089 17 6 0 -2.201413 7.296723 8.061958 18 6 0 -0.888166 7.035725 7.764633 19 6 0 3.016088 4.736458 11.211061 20 6 0 0.111764 6.450628 8.664181 21 6 0 -0.089863 6.417291 10.052422 22 6 0 0.857262 5.852837 10.892010 23 6 0 2.034530 5.316024 10.349379 24 6 0 2.251862 5.351053 8.964600 25 6 0 1.295157 5.914815 8.134203 26 6 0 0.062854 9.644521 2.768854 27 6 0 1.203641 9.323506 2.033377 28 6 0 1.350556 9.800487 0.738757 29 6 0 0.394162 10.599681 0.128419 30 6 0 -0.749356 10.926287 0.851617 31 6 0 -0.894021 10.448223 2.145029 32 1 0 4.024357 11.736122 5.972304 33 1 0 0.792825 12.501724 3.462247 34 1 0 0.850016 7.941971 5.352324 35 1 0 -2.242497 8.956746 4.125401 36 1 0 -2.739546 7.104416 8.979627 37 1 0 -0.985691 6.851840 10.484653 38 1 0 0.697473 5.832387 11.965092 39 1 0 3.163834 4.934674 8.549076 40 1 0 1.454576 5.937077 7.061519 41 1 0 1.972600 8.706126 2.481027 42 1 0 0.543367 10.955652 -0.885237 43 1 0 -1.529834 11.547840 0.425535 44 1 0 -0.974922 11.057098 4.874111 45 1 0 -0.276435 10.078955 6.177747 46 1 0 -0.498369 6.482904 3.651088 47 1 0 -2.273728 6.494760 3.601390 48 1 0 -1.346473 7.412748 2.400483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893170 0.000000 3 F 8.733751 5.428514 0.000000 4 O 4.621971 4.241502 4.796041 0.000000 5 N 5.414233 3.858021 5.491387 2.827877 0.000000 6 N 5.917993 5.159211 6.045203 3.047650 1.349147 7 N 7.604131 5.268418 5.338141 4.416634 2.190415 8 N 2.553793 5.229306 7.394457 2.726991 4.351583 9 N 9.344848 12.619544 13.023524 8.918718 10.074130 10 C 7.198473 5.800265 5.913046 3.990541 2.080815 11 C 6.558990 3.965886 5.037105 3.753421 1.344738 12 C 4.052462 3.005766 5.794391 2.422953 1.442430 13 C 4.016675 2.878495 4.879950 1.405045 2.474880 14 C 2.853986 2.985704 5.900306 2.441658 3.831609 15 C 3.744807 3.802982 5.648871 2.946837 5.025150 16 C 1.735287 4.200175 7.172779 2.922450 4.250528 17 C 1.714940 6.302307 9.520370 4.940261 5.874740 18 C 2.541740 6.310400 8.754520 4.026003 5.293368 19 C 8.184113 11.505261 12.134492 7.885886 9.077382 20 C 3.979965 7.583803 9.424300 4.683526 5.988091 21 C 4.700462 8.667757 10.762986 5.996110 6.959900 22 C 6.075073 9.888244 11.539817 6.874523 7.862355 23 C 6.759603 10.151817 11.112246 6.676462 7.915860 24 C 6.290313 9.249865 9.821259 5.529381 7.076736 25 C 4.973014 7.936101 8.907051 4.400204 6.065551 26 C 5.254813 2.375975 3.627872 2.357675 2.958193 27 C 6.423555 3.626432 2.351183 2.647277 3.572683 28 C 7.602494 4.082149 1.346378 4.033715 4.571791 29 C 7.848457 3.620339 2.355936 4.946555 5.045849 30 C 6.926588 2.346917 3.614131 4.796959 4.628498 31 C 5.593940 1.355652 4.073115 3.684537 3.622267 32 H 7.993276 6.874469 6.524219 4.708073 3.122816 33 H 6.729190 3.345747 4.853778 4.246146 2.133525 34 H 4.077082 4.769210 5.746985 0.978850 3.236691 35 H 2.858963 2.265113 6.244409 3.361209 4.105459 36 H 2.451049 7.214452 10.600104 6.001615 6.793122 37 H 4.426897 8.677706 11.295113 6.499822 7.202983 38 H 6.776659 10.749612 12.580382 7.893308 8.701927 39 H 7.115663 9.692830 9.658100 5.724977 7.416998 40 H 4.911206 7.321489 7.914954 3.567278 5.593073 41 H 6.561667 4.514848 2.592999 2.248551 3.694391 42 H 8.887277 4.508544 2.599758 5.991417 6.008530 43 H 7.368511 2.559791 4.514131 5.766999 5.365280 44 H 4.108713 2.313044 6.128130 3.364916 2.072396 45 H 3.472742 3.844681 6.735628 2.717707 2.046491 46 H 4.221842 4.646607 5.538217 2.604089 5.144196 47 H 3.518544 4.379308 6.626869 3.933271 5.938440 48 H 4.646066 3.475191 4.927552 3.337892 5.216117 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428664 6.389665 0.000000 9 N 9.081722 11.159584 7.616891 0.000000 10 C 1.321598 1.358164 5.709029 9.847509 0.000000 11 C 2.203397 1.322046 5.621565 11.239005 2.086615 12 C 2.430500 3.595007 3.343635 9.958972 3.466765 13 C 3.268440 4.342376 2.936232 9.932569 4.233661 14 C 4.599305 5.839093 2.466974 10.019210 5.691045 15 C 5.704441 6.833321 3.156328 10.327283 6.707236 16 C 4.710469 6.397713 1.304290 8.879952 5.968027 17 C 5.996126 8.001292 2.305012 7.760184 7.316592 18 C 5.206858 7.320610 1.376171 6.856121 6.511066 19 C 8.152243 10.289596 6.471216 1.163350 9.004926 20 C 5.574342 7.804099 2.454857 5.389468 6.796816 21 C 6.461349 8.718333 3.724411 4.831537 7.647324 22 C 7.174216 9.428675 4.867731 3.509044 8.249697 23 C 7.105843 9.309483 5.075063 2.592283 8.080120 24 C 6.307345 8.456511 4.238822 3.509303 7.275943 25 C 5.491213 7.665101 2.858261 4.832204 6.594054 26 C 3.957205 4.230323 4.394356 11.253176 4.541250 27 C 4.285957 4.257669 5.157057 11.402381 4.592382 28 C 5.350072 4.781175 6.511978 12.711340 5.402362 29 C 6.050711 5.254003 7.185976 13.809660 6.094430 30 C 5.822873 5.227447 6.663071 13.695305 6.055189 31 C 4.846011 4.735336 5.331351 12.482861 5.328987 32 H 2.100625 2.150666 6.334712 9.547774 1.081667 33 H 3.230928 2.150416 6.103816 12.181874 3.146738 34 H 3.243107 4.991754 1.871847 8.084179 4.357719 35 H 5.084457 6.085148 3.317764 10.924887 6.118963 36 H 6.860052 8.892968 3.349007 7.722100 8.169872 37 H 6.823482 9.041538 4.066005 5.637484 8.039279 38 H 7.994568 10.234996 5.828122 3.490093 9.041222 39 H 6.579942 8.606263 4.881068 3.490952 7.420820 40 H 5.109721 7.161974 2.511452 5.648263 6.180047 41 H 4.072228 4.329054 4.902324 10.586749 4.387569 42 H 6.987858 5.959535 8.262293 14.807534 6.901860 43 H 6.627984 5.917329 7.425742 14.614053 6.839264 44 H 3.262675 3.967540 4.052637 10.891578 4.125049 45 H 2.527349 4.201093 2.745518 9.134505 3.762615 46 H 5.591155 6.853125 2.959127 9.580190 6.575816 47 H 6.617722 7.836890 3.472848 10.541528 7.685004 48 H 6.028970 6.810034 4.157516 11.270940 6.880155 11 12 13 14 15 11 C 0.000000 12 C 2.515771 0.000000 13 C 3.324616 1.554222 0.000000 14 C 4.741730 2.544915 1.562860 0.000000 15 C 5.811138 3.913761 2.553552 1.532997 0.000000 16 C 5.413848 2.953153 2.505731 1.501884 2.481028 17 C 7.162724 4.732637 4.781303 3.914689 4.691837 18 C 6.619497 4.331707 4.226564 3.661955 4.345263 19 C 10.280799 8.883319 8.850641 8.888965 9.227988 20 C 7.321048 5.299353 5.225552 4.916097 5.463664 21 C 8.295327 6.323324 6.462107 6.129650 6.763728 22 C 9.166607 7.399343 7.522798 7.323878 7.871943 23 C 9.169361 7.597788 7.555069 7.514600 7.902860 24 C 8.297949 6.772607 6.532881 6.569563 6.831071 25 C 7.331664 5.582475 5.284247 5.209774 5.523474 26 C 3.187091 2.502825 1.520208 2.534755 3.001390 27 C 3.557523 3.558768 2.529383 3.631769 3.688125 28 C 4.185431 4.691581 3.804259 4.784190 4.697675 29 C 4.494136 5.048807 4.347020 5.135726 5.138162 30 C 4.200517 4.366723 3.844401 4.425715 4.666243 31 C 3.551875 3.092121 2.557075 3.118732 3.625089 32 H 3.131246 4.454038 5.157543 6.595830 7.552597 33 H 1.080664 2.847597 3.526525 4.801369 5.821340 34 H 4.364742 2.663511 1.921354 2.472135 3.048942 35 H 4.863028 2.745061 2.170143 1.093044 2.158205 36 H 8.081079 5.685934 5.840125 4.953267 5.697654 37 H 8.534813 6.468573 6.753666 6.299220 7.052476 38 H 9.998031 8.254007 8.482716 8.257840 8.857733 39 H 8.554660 7.242242 6.880379 7.045075 7.164537 40 H 6.798185 5.117218 4.578735 4.582193 4.735978 41 H 3.863775 3.802600 2.722960 3.875163 3.838175 42 H 5.318141 6.093953 5.431341 6.189485 6.109496 43 H 4.863888 5.049449 4.694522 5.099555 5.379638 44 H 2.727866 1.090508 2.193506 2.811139 4.225810 45 H 3.309894 1.091115 2.181702 2.753211 4.188188 46 H 5.988420 4.210902 2.772400 2.166508 1.092399 47 H 6.772870 4.711505 3.507575 2.172276 1.092945 48 H 5.768978 4.233587 2.815854 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726416 6.610153 5.692775 0.000000 20 C 3.590448 2.535614 1.466761 4.226117 0.000000 21 C 4.716929 3.032160 2.500745 3.716796 1.403202 22 C 5.971900 4.410158 3.771767 2.451249 2.424116 23 C 6.314502 5.205639 4.263852 1.428932 2.797185 24 C 5.532192 4.942879 3.760028 2.451194 2.424734 25 C 4.148585 3.760438 2.481919 3.717147 1.402993 26 C 3.850543 6.217395 5.715598 10.202035 6.705090 27 C 4.868774 7.214293 6.515895 10.419014 7.308433 28 C 6.129091 8.515550 7.875197 11.751066 8.693016 29 C 6.577130 8.977058 8.523960 12.809247 9.494926 30 C 5.864789 8.201903 7.933822 12.641623 9.044844 31 C 4.514010 6.830174 6.574582 11.406408 7.713088 32 H 6.758707 7.926862 7.031292 8.800936 7.105704 33 H 5.676863 7.564049 7.156354 11.193139 8.008728 34 H 2.412579 4.131547 3.108342 7.020825 3.706416 35 H 2.121051 4.272452 4.332268 9.781111 5.694182 36 H 3.491442 1.081058 2.215522 6.611645 2.942264 37 H 4.824478 2.746881 2.727973 4.584403 2.163215 38 H 6.862376 5.077625 4.648240 2.673125 3.409001 39 H 6.175216 5.882383 4.631249 2.673440 3.409764 40 H 3.766964 4.026881 2.681387 4.593311 2.152999 41 H 4.889194 7.110245 6.236242 9.646793 6.839691 42 H 7.644922 10.048576 9.603925 13.824368 10.567541 43 H 6.510088 8.765726 8.639055 13.542079 9.826073 44 H 3.359281 5.080066 4.953190 9.799775 6.063422 45 H 2.559110 3.872545 3.486212 8.044702 4.415633 46 H 2.756284 4.797753 4.168789 8.517903 5.050189 47 H 2.702931 4.532663 4.420975 9.432967 5.596819 48 H 3.435156 5.726838 5.396878 10.189247 6.502772 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411228 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967979 8.999645 8.949176 7.849388 6.649530 27 C 8.626953 9.520552 9.268559 8.057358 6.989108 28 C 10.013251 10.904854 10.627432 9.395442 8.354289 29 C 10.780190 11.772929 11.622214 10.444005 9.319460 30 C 10.267462 11.363564 11.376843 10.291309 9.073640 31 C 8.911899 10.034652 10.110749 9.076578 7.823969 32 H 7.865376 8.297412 8.020964 7.270811 6.783064 33 H 9.012761 9.970618 10.030389 9.139845 8.091160 34 H 5.029806 5.920528 5.767949 4.661177 3.470787 35 H 6.797959 8.064103 8.383658 7.524502 6.151328 36 H 2.940043 4.261536 5.278861 5.290431 4.290539 37 H 1.085433 2.135515 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144949 1.084694 41 H 8.174261 8.951529 8.567823 7.305561 6.341037 42 H 11.858756 12.839034 12.658814 11.460794 10.359804 43 H 11.003317 12.152299 12.248384 11.207900 9.956661 44 H 7.008997 8.164333 8.485004 7.726784 6.498041 45 H 5.334389 6.431922 6.740073 6.042508 4.861861 46 H 6.414691 7.393623 7.255639 6.089193 4.861871 47 H 6.811100 7.960421 8.092334 7.110067 5.798248 48 H 7.818067 8.910432 8.888891 7.764421 6.488264 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396676 2.382780 2.726772 2.397722 1.386502 32 H 5.507303 5.412236 6.187561 6.972862 7.047382 33 H 3.029399 3.508776 3.876228 3.858900 3.416974 34 H 3.192588 3.612354 4.998963 5.878810 5.632095 35 H 2.761865 4.048079 5.009120 5.062318 4.101978 36 H 7.271814 8.289962 9.586953 10.019026 9.199570 37 H 8.272367 9.073388 10.446773 11.099634 10.461947 38 H 9.975264 10.539596 11.924888 12.764243 12.310583 39 H 8.075252 8.096823 9.378977 10.520021 10.510155 40 H 5.840291 6.067379 7.410404 8.422127 8.265132 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383489 2.165420 1.084906 44 H 2.739426 3.977593 4.907960 4.960364 4.030936 45 H 3.453173 4.465102 5.683948 6.108619 5.413805 46 H 3.330034 3.685491 4.786079 5.491234 5.257726 47 H 4.009205 4.748954 5.679607 6.002461 5.433543 48 H 2.665091 3.207623 3.966938 4.283529 3.885935 31 32 33 34 35 31 C 0.000000 32 H 6.363738 0.000000 33 H 2.966038 4.162851 0.000000 34 H 4.428285 4.985619 4.936295 0.000000 35 H 2.822191 7.099961 4.713791 3.478325 0.000000 36 H 7.829351 8.731958 8.488231 5.171439 5.219358 37 H 9.082494 8.325748 9.186865 5.558687 6.815444 38 H 10.966879 9.046312 10.806827 6.942789 8.936767 39 H 9.374285 7.323930 9.421133 4.961533 8.060669 40 H 7.073770 6.435766 7.515801 2.703043 5.604243 41 H 3.371248 5.057628 4.094048 3.176236 4.531426 42 H 3.392061 7.729961 4.620951 6.934225 6.071504 43 H 2.137773 7.851824 3.940338 6.552803 4.572817 44 H 2.797349 5.163322 2.684256 3.641854 2.564916 45 H 4.096412 4.613591 3.793028 2.552826 3.055631 46 H 4.260106 7.310225 6.158655 2.615573 3.063796 47 H 4.433334 8.529888 6.745867 3.862378 2.517328 48 H 3.079622 7.765004 5.621531 3.717258 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324845 0.000000 38 H 4.726961 2.462525 0.000000 39 H 6.304209 4.963924 4.307899 0.000000 40 H 4.757361 4.302272 4.962781 2.477741 0.000000 41 H 8.185450 8.732004 9.991587 7.243211 5.377442 42 H 11.087158 12.184157 13.834831 11.494577 9.442846 43 H 9.714932 11.114601 13.068614 11.478519 9.188234 44 H 5.965975 7.011597 8.965295 8.253408 6.074687 45 H 4.771303 5.428329 7.243977 6.627389 4.575217 46 H 5.813990 6.860846 8.424718 6.308648 3.967740 47 H 5.432688 7.011837 8.900466 7.515354 5.117007 48 H 6.732076 8.111633 9.907422 8.018037 5.634602 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465625 5.956978 4.509831 0.000000 45 H 4.539665 7.164246 6.067666 1.773165 0.000000 46 H 3.523840 6.455148 6.092757 4.758796 4.400551 47 H 4.916976 6.925706 6.014403 4.911379 4.844920 48 H 3.563083 5.188412 4.586177 4.420200 4.745668 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327058 0.0737501 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8659362267 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8115297915 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= -0.000026 -0.000002 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 457. Iteration 1 A*A^-1 deviation from orthogonality is 3.18D-15 for 1327 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1127. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2093 284. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000243 -0.000003067 -0.000001855 2 9 -0.000000630 -0.000001529 -0.000001154 3 9 0.000002197 0.000002618 0.000001245 4 8 0.000000602 0.000001000 -0.000000096 5 7 -0.000002239 0.000001091 0.000000822 6 7 -0.000001976 0.000001130 0.000001148 7 7 -0.000002945 0.000002270 0.000001815 8 7 0.000000278 -0.000000914 -0.000000655 9 7 0.000000071 0.000001985 0.000001195 10 6 -0.000002770 0.000002297 0.000002153 11 6 -0.000002376 0.000000838 0.000001090 12 6 -0.000001409 -0.000000402 0.000000106 13 6 0.000000171 -0.000000026 -0.000000140 14 6 0.000000703 -0.000001337 -0.000000918 15 6 0.000002279 -0.000001021 -0.000001009 16 6 0.000000361 -0.000001754 -0.000001163 17 6 -0.000000438 -0.000002498 -0.000001641 18 6 0.000000086 -0.000001391 -0.000000790 19 6 0.000000209 0.000001393 0.000000911 20 6 0.000000030 -0.000000672 -0.000000386 21 6 -0.000000720 -0.000001009 -0.000000663 22 6 -0.000000500 -0.000000467 -0.000000154 23 6 -0.000000059 0.000000739 0.000000509 24 6 0.000000758 0.000001099 0.000000560 25 6 0.000000747 0.000000378 0.000000110 26 6 0.000000718 0.000000091 0.000000191 27 6 0.000001194 0.000001211 0.000000624 28 6 0.000001249 0.000001632 0.000000878 29 6 0.000001194 0.000000835 0.000000316 30 6 0.000000515 -0.000000241 -0.000000219 31 6 0.000000125 -0.000000432 -0.000000416 32 1 -0.000002960 0.000003079 0.000002475 33 1 -0.000002264 0.000000693 0.000000890 34 1 0.000000614 0.000000325 0.000000311 35 1 0.000000337 -0.000002056 -0.000001291 36 1 -0.000000639 -0.000003156 -0.000001854 37 1 -0.000001297 -0.000001861 -0.000000966 38 1 -0.000001222 -0.000000672 -0.000000214 39 1 0.000001377 0.000001920 0.000000999 40 1 0.000001316 0.000000723 0.000000198 41 1 0.000001479 0.000001802 0.000000965 42 1 0.000001349 0.000001132 0.000000527 43 1 0.000000129 -0.000000817 -0.000000544 44 1 -0.000001773 -0.000001065 -0.000000281 45 1 -0.000001688 -0.000000522 -0.000000039 46 1 0.000002731 -0.000000444 -0.000000763 47 1 0.000002723 -0.000001965 -0.000001739 48 1 0.000002604 -0.000000963 -0.000001089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003156 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 0.000000793 RMS 0.000000106 Search for a local minimum. Step number 139 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 139 DE= -2.59D-11 DEPred=-2.08D-11 R= 1.25D+00 Trust test= 1.25D+00 RLast= 9.52D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-1.34033576D-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= 2.39759521D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002740 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 0.00000 0.00000 0.00000 0.00000 3.27922 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56181 0.00000 0.00000 -0.00000 -0.00000 2.56181 R4 2.54428 0.00000 0.00000 0.00000 0.00000 2.54429 R5 2.65515 -0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.84976 0.00000 0.00000 0.00000 0.00000 1.84976 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54119 -0.00000 0.00000 -0.00000 -0.00000 2.54119 R9 2.72580 -0.00000 0.00000 -0.00000 -0.00000 2.72580 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49830 -0.00000 0.00000 -0.00000 -0.00000 2.49830 R13 2.46475 -0.00000 0.00000 -0.00000 -0.00000 2.46475 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06076 -0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70029 0.00000 0.00000 0.00000 0.00000 2.70029 R33 2.65167 -0.00000 0.00000 -0.00000 -0.00000 2.65167 R34 2.65127 -0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65140 -0.00000 0.00000 -0.00000 -0.00000 2.65140 R38 2.05055 -0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64971 -0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 -0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 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 1.56443 0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85047 0.00000 0.00000 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0.00000 0.00010 D121 3.13079 0.00000 0.00000 0.00000 0.00000 3.13079 D122 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000173 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.287759D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995443 7.984299 6.706317 2 9 0 -2.014303 10.796734 2.824206 3 9 0 2.463749 9.476361 0.054291 4 8 0 1.049214 8.394194 4.507369 5 7 0 1.083032 11.160041 5.095506 6 7 0 2.108705 10.875576 5.924525 7 7 0 2.700842 12.490064 4.453909 8 7 0 -0.529433 7.361494 6.476605 9 7 0 3.814985 4.264222 11.912591 10 6 0 3.051101 11.700000 5.501634 11 6 0 1.454047 12.115009 4.224469 12 6 0 -0.144468 10.404107 5.144611 13 6 0 -0.084090 9.167661 4.204845 14 6 0 -1.387654 8.322018 4.372607 15 6 0 -1.376627 7.099755 3.447388 16 6 0 -1.519684 7.874235 5.800092 17 6 0 -2.201416 7.296720 8.061962 18 6 0 -0.888170 7.035718 7.764636 19 6 0 3.016085 4.736446 11.211059 20 6 0 0.111760 6.450620 8.664184 21 6 0 -0.089854 6.417306 10.052426 22 6 0 0.857271 5.852850 10.892013 23 6 0 2.034526 5.316014 10.349379 24 6 0 2.251845 5.351019 8.964597 25 6 0 1.295140 5.914784 8.134201 26 6 0 0.062860 9.644520 2.768864 27 6 0 1.203654 9.323510 2.033396 28 6 0 1.350579 9.800495 0.738779 29 6 0 0.394189 10.599687 0.128434 30 6 0 -0.749336 10.926287 0.851621 31 6 0 -0.894012 10.448221 2.145031 32 1 0 4.024370 11.736145 5.972212 33 1 0 0.792753 12.501759 3.462270 34 1 0 0.850015 7.941961 5.352327 35 1 0 -2.242499 8.956743 4.125406 36 1 0 -2.739547 7.104414 8.979633 37 1 0 -0.985672 6.851876 10.484660 38 1 0 0.697493 5.832419 11.965098 39 1 0 3.163807 4.934622 8.549070 40 1 0 1.454549 5.937029 7.061515 41 1 0 1.972611 8.706132 2.481052 42 1 0 0.543402 10.955660 -0.885221 43 1 0 -1.529813 11.547838 0.425533 44 1 0 -0.974931 11.057084 4.874132 45 1 0 -0.276417 10.078950 6.177759 46 1 0 -0.498370 6.482904 3.651090 47 1 0 -2.273729 6.494758 3.601388 48 1 0 -1.346472 7.412750 2.400486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893180 0.000000 3 F 8.733755 5.428514 0.000000 4 O 4.621973 4.241506 4.796030 0.000000 5 N 5.414241 3.858015 5.491358 2.827890 0.000000 6 N 5.918024 5.159204 6.045123 3.047640 1.349147 7 N 7.604138 5.268385 5.338095 4.416660 2.190415 8 N 2.553793 5.229315 7.394452 2.726992 4.351602 9 N 9.344848 12.619550 13.023499 8.918714 10.074152 10 C 7.198499 5.800244 5.912960 3.990547 2.080816 11 C 6.558986 3.965859 5.037097 3.753450 1.344738 12 C 4.052463 3.005781 5.794383 2.422954 1.442429 13 C 4.016675 2.878501 4.879947 1.405044 2.474880 14 C 2.853987 2.985708 5.900311 2.441658 3.831611 15 C 3.744810 3.802978 5.648881 2.946834 5.025150 16 C 1.735287 4.200184 7.172781 2.922452 4.250540 17 C 1.714940 6.302317 9.520368 4.940261 5.874752 18 C 2.541740 6.310409 8.754515 4.026003 5.293385 19 C 8.184113 11.505268 12.134469 7.885883 9.077403 20 C 3.979965 7.583811 9.424289 4.683525 5.988111 21 C 4.700464 8.667760 10.762965 5.996100 6.959903 22 C 6.075074 9.888247 11.539793 6.874514 7.862362 23 C 6.759603 10.151824 11.112226 6.676459 7.915881 24 C 6.290311 9.249877 9.821248 5.529386 7.076773 25 C 4.973012 7.936114 8.907044 4.400212 6.065590 26 C 5.254816 2.375976 3.627872 2.357671 2.958178 27 C 6.423558 3.626433 2.351183 2.647267 3.572662 28 C 7.602499 4.082148 1.346378 4.033705 4.571764 29 C 7.848465 3.620339 2.355936 4.946548 5.045821 30 C 6.926597 2.346916 3.614131 4.796954 4.628474 31 C 5.593948 1.355652 4.073115 3.684535 3.622250 32 H 7.993312 6.874446 6.524106 4.708074 3.122816 33 H 6.729169 3.345713 4.853821 4.246186 2.133525 34 H 4.077086 4.769218 5.746974 0.978850 3.236710 35 H 2.858964 2.265118 6.244418 3.361210 4.105456 36 H 2.451050 7.214464 10.600102 6.001615 6.793134 37 H 4.426899 8.677703 11.295088 6.499808 7.202971 38 H 6.776661 10.749612 12.580353 7.893295 8.701924 39 H 7.115661 9.692846 9.658093 5.724988 7.417046 40 H 4.911202 7.321506 7.914957 3.567298 5.593126 41 H 6.561666 4.514849 2.592999 2.248539 3.694373 42 H 8.887287 4.508543 2.599758 5.991409 6.008500 43 H 7.368522 2.559789 4.514131 5.766995 5.365258 44 H 4.108696 2.313065 6.128138 3.364916 2.072394 45 H 3.472756 3.844708 6.735614 2.717702 2.046492 46 H 4.221845 4.646604 5.538222 2.604085 5.144199 47 H 3.518549 4.379305 6.626881 3.933269 5.938442 48 H 4.646069 3.475181 4.927566 3.337888 5.216110 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428695 6.389695 0.000000 9 N 9.081758 11.159647 7.616889 0.000000 10 C 1.321598 1.358164 5.709066 9.847572 0.000000 11 C 2.203397 1.322046 5.621585 11.239043 2.086615 12 C 2.430501 3.595007 3.343636 9.958966 3.466766 13 C 3.268428 4.342377 2.936232 9.932564 4.233654 14 C 4.599308 5.839094 2.466973 10.019208 5.691047 15 C 5.704434 6.833320 3.156326 10.327281 6.707231 16 C 4.710493 6.397728 1.304289 8.879951 5.968051 17 C 5.996165 8.001313 2.305012 7.760184 7.316632 18 C 5.206897 7.320642 1.376171 6.856120 6.511110 19 C 8.152281 10.289656 6.471215 1.163350 9.004989 20 C 5.574384 7.804142 2.454857 5.389467 6.796869 21 C 6.461378 8.718358 3.724408 4.831537 7.647363 22 C 7.174246 9.428708 4.867729 3.509044 8.249741 23 C 7.105883 9.309540 5.075062 2.592283 8.080182 24 C 6.307397 8.456587 4.238823 3.509302 7.276021 25 C 5.491268 7.665171 2.858263 4.832204 6.594129 26 C 3.957168 4.230301 4.394356 11.253168 4.541213 27 C 4.285896 4.257642 5.157054 11.402365 4.592324 28 C 5.350002 4.781128 6.511976 12.711322 5.402285 29 C 6.050649 5.253942 7.185976 13.809646 6.094354 30 C 5.822827 5.227390 6.663074 13.695298 6.055128 31 C 4.845980 4.735295 5.331354 12.482857 5.328945 32 H 2.100625 2.150666 6.334755 9.547857 1.081667 33 H 3.230928 2.150416 6.103828 12.181905 3.146738 34 H 3.243117 4.991788 1.871850 8.084174 4.357743 35 H 5.084460 6.085137 3.317763 10.924885 6.118960 36 H 6.860095 8.892988 3.349006 7.722099 8.169914 37 H 6.823500 9.041542 4.066001 5.637485 8.039302 38 H 7.994590 10.235018 5.828119 3.490094 9.041257 39 H 6.580001 8.606357 4.881070 3.490951 7.420910 40 H 5.109786 7.162061 2.511455 5.648263 6.180132 41 H 4.072163 4.329044 4.902318 10.586729 4.387516 42 H 6.987791 5.959467 8.262293 14.807518 6.901776 43 H 6.627945 5.917267 7.425746 14.614049 6.839205 44 H 3.262680 3.967534 4.052626 10.891565 4.125050 45 H 2.527360 4.201095 2.745523 9.134491 3.762622 46 H 5.591146 6.853134 2.959125 9.580186 6.575816 47 H 6.617723 7.836889 3.472847 10.541528 7.685004 48 H 6.028952 6.810022 4.157514 11.270936 6.880136 11 12 13 14 15 11 C 0.000000 12 C 2.515770 0.000000 13 C 3.324622 1.554222 0.000000 14 C 4.741729 2.544916 1.562861 0.000000 15 C 5.811139 3.913761 2.553551 1.532996 0.000000 16 C 5.413855 2.953155 2.505732 1.501884 2.481028 17 C 7.162728 4.732635 4.781301 3.914689 4.691840 18 C 6.619513 4.331704 4.226563 3.661955 4.345264 19 C 10.280835 8.883313 8.850637 8.888963 9.227986 20 C 7.321072 5.299349 5.225549 4.916097 5.463664 21 C 8.295332 6.323307 6.462096 6.129646 6.763730 22 C 9.166619 7.399327 7.522788 7.323874 7.871944 23 C 9.169395 7.597783 7.555065 7.514598 7.902858 24 C 8.298002 6.772614 6.532884 6.569563 6.831067 25 C 7.331715 5.582485 5.284252 5.209775 5.523469 26 C 3.187084 2.502825 1.520208 2.534757 3.001391 27 C 3.557522 3.558761 2.529381 3.631773 3.688131 28 C 4.185418 4.691575 3.804257 4.784195 4.697682 29 C 4.494108 5.048806 4.347020 5.135732 5.138168 30 C 4.200483 4.366726 3.844402 4.425721 4.666246 31 C 3.551849 3.092127 2.557077 3.118736 3.625089 32 H 3.131246 4.454039 5.157533 6.595833 7.552590 33 H 1.080664 2.847595 3.526540 4.801366 5.821346 34 H 4.364773 2.663513 1.921355 2.472137 3.048940 35 H 4.863015 2.745064 2.170144 1.093044 2.158205 36 H 8.081081 5.685930 5.840123 4.953268 5.697658 37 H 8.534798 6.468546 6.753649 6.299214 7.052480 38 H 9.998031 8.253984 8.482701 8.257836 8.857736 39 H 8.554730 7.242257 6.880388 7.045076 7.164531 40 H 6.798254 5.117241 4.578750 4.582196 4.735968 41 H 3.863787 3.802590 2.722956 3.875165 3.838182 42 H 5.318111 6.093952 5.431341 6.189491 6.109502 43 H 4.863849 5.049455 4.694524 5.099560 5.379639 44 H 2.727856 1.090508 2.193505 2.811130 4.225803 45 H 3.309892 1.091115 2.181703 2.753223 4.188197 46 H 5.988431 4.210901 2.772398 2.166508 1.092399 47 H 6.772869 4.711507 3.507575 2.172276 1.092945 48 H 5.768974 4.233586 2.815853 2.172032 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726415 6.610153 5.692775 0.000000 20 C 3.590448 2.535615 1.466760 4.226117 0.000000 21 C 4.716927 3.032162 2.500745 3.716797 1.403202 22 C 5.971899 4.410160 3.771767 2.451250 2.424116 23 C 6.314501 5.205639 4.263852 1.428933 2.797185 24 C 5.532191 4.942877 3.760028 2.451194 2.424733 25 C 4.148585 3.760435 2.481918 3.717147 1.402993 26 C 3.850545 6.217395 5.715597 10.202028 6.705086 27 C 4.868775 7.214291 6.515891 10.419000 7.308425 28 C 6.129093 8.515550 7.875193 11.751049 8.693007 29 C 6.577135 8.977062 8.523961 12.809235 9.494922 30 C 5.864795 8.201909 7.933825 12.641616 9.044844 31 C 4.514015 6.830179 6.574585 11.406405 7.713089 32 H 6.758736 7.926915 7.031347 8.801019 7.105772 33 H 5.676861 7.564037 7.156358 11.193168 8.008741 34 H 2.412583 4.131549 3.108343 7.020820 3.706415 35 H 2.121051 4.272452 4.332267 9.781109 5.694181 36 H 3.491443 1.081058 2.215521 6.611644 2.942262 37 H 4.824475 2.746886 2.727972 4.584403 2.163214 38 H 6.862374 5.077629 4.648240 2.673125 3.409001 39 H 6.175217 5.882381 4.631248 2.673439 3.409764 40 H 3.766964 4.026877 2.681386 4.593311 2.152999 41 H 4.889192 7.110239 6.236233 9.646774 6.839679 42 H 7.644927 10.048580 9.603925 13.824354 10.567537 43 H 6.510095 8.765735 8.639060 13.542075 9.826075 44 H 3.359269 5.080047 4.953173 9.799761 6.063407 45 H 2.559124 3.872551 3.486213 8.044689 4.415627 46 H 2.756283 4.797755 4.168790 8.517901 5.050189 47 H 2.702931 4.532669 4.420977 9.432967 5.596821 48 H 3.435155 5.726841 5.396879 10.189244 6.502772 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411227 1.403059 0.000000 24 C 2.793545 2.431379 1.402168 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967968 8.999633 8.949170 7.849389 6.649534 27 C 8.626936 9.520533 9.268546 8.057353 6.989107 28 C 10.013234 10.904835 10.627417 9.395435 8.354287 29 C 10.780178 11.772916 11.622204 10.444002 9.319461 30 C 10.267455 11.363556 11.376838 10.291310 9.073644 31 C 8.911893 10.034646 10.110747 9.076583 7.823976 32 H 7.865433 8.297476 8.021045 7.270904 6.783151 33 H 9.012753 9.970618 10.030414 9.139892 8.091204 34 H 5.029797 5.920520 5.767945 4.661180 3.470794 35 H 6.797955 8.064099 8.383657 7.524503 6.151329 36 H 2.940047 4.261538 5.278859 5.290426 4.290533 37 H 1.085433 2.135516 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144950 1.084695 41 H 8.174239 8.951506 8.567806 7.305553 6.341032 42 H 11.858744 12.839019 12.658803 11.460789 10.359803 43 H 11.003313 12.152294 12.248382 11.207904 9.956667 44 H 7.008968 8.164307 8.484990 7.726782 6.498041 45 H 5.334368 6.431901 6.740062 6.042508 4.861866 46 H 6.414694 7.393625 7.255637 6.089187 4.861865 47 H 6.811108 7.960428 8.092334 7.110060 5.798240 48 H 7.818068 8.910432 8.888889 7.764417 6.488259 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789203 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507259 5.412164 6.187465 6.972769 7.047311 33 H 3.029417 3.508815 3.876261 3.858911 3.416962 34 H 3.192586 3.612346 4.998954 5.878805 5.632094 35 H 2.761870 4.048085 5.009129 5.062329 4.101988 36 H 7.271814 8.289960 9.586953 10.019030 9.199578 37 H 8.272350 9.073366 10.446752 11.099618 10.461936 38 H 9.975249 10.539573 11.924864 12.764225 12.310571 39 H 8.075259 8.096824 9.378975 10.520022 10.510160 40 H 5.840303 6.067387 7.410410 8.422135 8.265142 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383488 2.165421 1.084906 44 H 2.739434 3.977598 4.907969 4.960378 4.030954 45 H 3.453173 4.465092 5.683939 6.108619 5.413814 46 H 3.330033 3.685494 4.786082 5.491236 5.257725 47 H 4.009207 4.748961 5.679616 6.002469 5.433548 48 H 2.665092 3.207632 3.966949 4.283537 3.885936 31 32 33 34 35 31 C 0.000000 32 H 6.363691 0.000000 33 H 2.966027 4.162851 0.000000 34 H 4.428286 4.985641 4.936329 0.000000 35 H 2.822199 7.099960 4.713771 3.478328 0.000000 36 H 7.829357 8.732016 8.488214 5.171440 5.219358 37 H 9.082483 8.325790 9.186834 5.558675 6.815438 38 H 10.966869 9.046367 10.806815 6.942778 8.936762 39 H 9.374294 7.324035 9.421199 4.961541 8.060671 40 H 7.073783 6.435861 7.515864 2.703060 5.604246 41 H 3.371248 5.057558 4.094098 3.176224 4.531430 42 H 3.392062 7.729857 4.620960 6.934219 6.071515 43 H 2.137773 7.851755 3.940310 6.552803 4.572827 44 H 2.797365 5.163324 2.684240 3.641853 2.564908 45 H 4.096423 4.613601 3.793021 2.552824 3.055648 46 H 4.260104 7.310221 6.158674 2.615569 3.063796 47 H 4.433335 8.529888 6.745867 3.862377 2.517328 48 H 3.079620 7.764980 5.621536 3.717255 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324857 0.000000 38 H 4.726967 2.462526 0.000000 39 H 6.304203 4.963924 4.307898 0.000000 40 H 4.757353 4.302271 4.962781 2.477742 0.000000 41 H 8.185444 8.731977 9.991559 7.243209 5.377448 42 H 11.087164 12.184141 13.834812 11.494576 9.442852 43 H 9.714942 11.114592 13.068605 11.478526 9.188245 44 H 5.965955 7.011556 8.965262 8.253416 6.074700 45 H 4.771307 5.428300 7.243950 6.627395 4.575235 46 H 5.813993 6.860851 8.424722 6.308639 3.967728 47 H 5.432696 7.011850 8.900476 7.515343 5.116990 48 H 6.732080 8.111635 9.907423 8.018031 5.634595 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465625 5.956993 4.509851 0.000000 45 H 4.539648 7.164246 6.067680 1.773165 0.000000 46 H 3.523844 6.455150 6.092754 4.758789 4.400554 47 H 4.916983 6.925716 6.014406 4.911371 4.844933 48 H 3.563094 5.188420 4.586175 4.420196 4.745675 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327058 0.0737501 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8660819406 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8116754409 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= 0.000028 0.000002 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1638. 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 3.44D-15 for 54. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2753 383. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000187 -0.000002961 -0.000001909 2 9 -0.000000366 -0.000001662 -0.000000679 3 9 0.000002028 0.000002639 0.000001346 4 8 0.000000651 0.000000486 0.000000856 5 7 -0.000001827 0.000000270 0.000000779 6 7 -0.000002528 0.000001758 0.000001498 7 7 -0.000002693 0.000002036 0.000001940 8 7 0.000000601 -0.000000860 -0.000000630 9 7 0.000000185 0.000001961 0.000001272 10 6 -0.000002665 0.000002303 0.000001746 11 6 -0.000002392 0.000001465 0.000001224 12 6 -0.000001444 -0.000000319 -0.000000063 13 6 0.000000092 -0.000000311 -0.000000119 14 6 0.000000820 -0.000001253 -0.000001008 15 6 0.000002314 -0.000001276 -0.000001279 16 6 0.000000374 -0.000001492 -0.000001036 17 6 -0.000000289 -0.000002599 -0.000001471 18 6 -0.000000053 -0.000001386 -0.000000987 19 6 0.000000005 0.000001407 0.000000842 20 6 0.000000026 -0.000000680 -0.000000486 21 6 -0.000000668 -0.000001109 -0.000000435 22 6 -0.000000848 -0.000000292 -0.000000090 23 6 0.000000219 0.000000661 0.000000347 24 6 0.000000841 0.000001091 0.000000544 25 6 0.000000789 0.000000442 0.000000137 26 6 0.000000271 0.000000273 -0.000000155 27 6 0.000001155 0.000001308 0.000000554 28 6 0.000001693 0.000001525 0.000000606 29 6 0.000001044 0.000000889 0.000000379 30 6 0.000000387 -0.000000197 -0.000000223 31 6 0.000000187 -0.000000653 -0.000000321 32 1 -0.000003048 0.000003027 0.000002490 33 1 -0.000002329 0.000000693 0.000000814 34 1 0.000000488 0.000000587 0.000000067 35 1 0.000000371 -0.000001906 -0.000001366 36 1 -0.000000759 -0.000003131 -0.000001901 37 1 -0.000001297 -0.000001909 -0.000000969 38 1 -0.000001241 -0.000000690 -0.000000211 39 1 0.000001376 0.000001943 0.000000968 40 1 0.000001344 0.000000690 0.000000227 41 1 0.000001429 0.000001887 0.000000857 42 1 0.000001383 0.000001152 0.000000436 43 1 0.000000181 -0.000000818 -0.000000552 44 1 -0.000001899 -0.000000976 -0.000000370 45 1 -0.000001729 -0.000000738 -0.000000150 46 1 0.000002687 -0.000000419 -0.000000758 47 1 0.000002730 -0.000001896 -0.000001696 48 1 0.000002589 -0.000000960 -0.000001066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003131 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 0.000000850 RMS 0.000000113 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= 5.73D-11 DEPred=-2.29D-11 R=-2.50D+00 Trust test=-2.50D+00 RLast= 9.89D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-1.52186383D-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= 2.39759562D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002853 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 -0.00000 0.00000 -0.00000 -0.00000 3.27922 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56181 -0.00000 0.00000 0.00000 0.00000 2.56181 R4 2.54429 -0.00000 0.00000 -0.00000 -0.00000 2.54428 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.84976 -0.00000 0.00000 -0.00000 -0.00000 1.84976 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54119 0.00000 0.00000 0.00000 0.00000 2.54119 R9 2.72580 0.00000 0.00000 0.00000 0.00000 2.72580 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49830 0.00000 0.00000 0.00000 0.00000 2.49830 R13 2.46475 0.00000 0.00000 0.00000 0.00000 2.46475 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 -0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06076 0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 -0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70029 -0.00000 0.00000 -0.00000 -0.00000 2.70029 R33 2.65167 0.00000 0.00000 0.00000 0.00000 2.65167 R34 2.65127 0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65140 0.00000 0.00000 0.00000 0.00000 2.65140 R38 2.05055 0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64971 0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 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 1.56443 -0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85047 -0.00000 0.00000 -0.00000 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-0.00000 -0.00000 0.03241 D103 0.00100 -0.00000 0.00000 -0.00000 -0.00000 0.00100 D104 3.13693 -0.00000 0.00000 0.00000 0.00000 3.13693 D105 -0.02773 0.00000 0.00000 0.00000 0.00000 -0.02773 D106 3.10240 0.00000 0.00000 0.00000 0.00000 3.10241 D107 -3.13141 0.00000 0.00000 0.00000 0.00000 -3.13141 D108 -0.00128 0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.13922 0.00000 0.00000 0.00000 0.00000 3.13922 D110 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D111 0.00334 0.00000 0.00000 0.00000 0.00000 0.00334 D112 -3.13584 0.00000 0.00000 -0.00000 -0.00000 -3.13584 D113 -3.14004 0.00000 0.00000 -0.00000 -0.00000 -3.14004 D114 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D115 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 D116 3.14016 -0.00000 0.00000 -0.00000 -0.00000 3.14016 D117 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D120 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D121 3.13079 -0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000181 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.531174D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995439 7.984303 6.706312 2 9 0 -2.014303 10.796741 2.824216 3 9 0 2.463716 9.476348 0.054257 4 8 0 1.049216 8.394200 4.507365 5 7 0 1.083041 11.160031 5.095517 6 7 0 2.108683 10.875574 5.924576 7 7 0 2.700886 12.490025 4.453947 8 7 0 -0.529428 7.361503 6.476602 9 7 0 3.814987 4.264236 11.912595 10 6 0 3.051103 11.699977 5.501698 11 6 0 1.454094 12.114980 4.224475 12 6 0 -0.144469 10.404112 5.144601 13 6 0 -0.084089 9.167664 4.204837 14 6 0 -1.387652 8.322021 4.372602 15 6 0 -1.376626 7.099755 3.447386 16 6 0 -1.519680 7.874242 5.800088 17 6 0 -2.201413 7.296723 8.061957 18 6 0 -0.888166 7.035725 7.764632 19 6 0 3.016088 4.736459 11.211061 20 6 0 0.111765 6.450628 8.664181 21 6 0 -0.089864 6.417290 10.052422 22 6 0 0.857261 5.852836 10.892010 23 6 0 2.034530 5.316025 10.349380 24 6 0 2.251862 5.351054 8.964601 25 6 0 1.295158 5.914816 8.134204 26 6 0 0.062854 9.644521 2.768854 27 6 0 1.203640 9.323506 2.033376 28 6 0 1.350555 9.800487 0.738756 29 6 0 0.394161 10.599681 0.128419 30 6 0 -0.749357 10.926287 0.851617 31 6 0 -0.894022 10.448223 2.145029 32 1 0 4.024356 11.736121 5.972308 33 1 0 0.792828 12.501723 3.462247 34 1 0 0.850016 7.941971 5.352324 35 1 0 -2.242497 8.956746 4.125400 36 1 0 -2.739546 7.104416 8.979626 37 1 0 -0.985692 6.851839 10.484653 38 1 0 0.697472 5.832386 11.965092 39 1 0 3.163835 4.934676 8.549077 40 1 0 1.454577 5.937079 7.061519 41 1 0 1.972600 8.706125 2.481026 42 1 0 0.543365 10.955652 -0.885238 43 1 0 -1.529836 11.547840 0.425536 44 1 0 -0.974921 11.057098 4.874110 45 1 0 -0.276436 10.078956 6.177746 46 1 0 -0.498369 6.482904 3.651088 47 1 0 -2.273728 6.494760 3.601390 48 1 0 -1.346473 7.412748 2.400483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893169 0.000000 3 F 8.733751 5.428514 0.000000 4 O 4.621971 4.241502 4.796042 0.000000 5 N 5.414232 3.858021 5.491388 2.827877 0.000000 6 N 5.917991 5.159211 6.045206 3.047650 1.349147 7 N 7.604130 5.268419 5.338143 4.416633 2.190415 8 N 2.553793 5.229306 7.394457 2.726990 4.351582 9 N 9.344848 12.619544 13.023526 8.918718 10.074130 10 C 7.198472 5.800266 5.913050 3.990540 2.080815 11 C 6.558990 3.965887 5.037106 3.753420 1.344738 12 C 4.052462 3.005765 5.794391 2.422953 1.442430 13 C 4.016675 2.878495 4.879950 1.405045 2.474880 14 C 2.853986 2.985704 5.900305 2.441658 3.831609 15 C 3.744807 3.802982 5.648871 2.946837 5.025150 16 C 1.735287 4.200174 7.172779 2.922450 4.250528 17 C 1.714940 6.302306 9.520370 4.940261 5.874739 18 C 2.541740 6.310399 8.754521 4.026003 5.293367 19 C 8.184113 11.505261 12.134494 7.885887 9.077381 20 C 3.979965 7.583802 9.424301 4.683526 5.988090 21 C 4.700462 8.667757 10.762987 5.996110 6.959900 22 C 6.075073 9.888244 11.539818 6.874523 7.862355 23 C 6.759603 10.151817 11.112247 6.676462 7.915859 24 C 6.290313 9.249864 9.821260 5.529380 7.076735 25 C 4.973014 7.936100 8.907052 4.400204 6.065550 26 C 5.254813 2.375975 3.627872 2.357675 2.958194 27 C 6.423555 3.626432 2.351183 2.647277 3.572685 28 C 7.602494 4.082149 1.346378 4.033716 4.571793 29 C 7.848456 3.620339 2.355936 4.946555 5.045851 30 C 6.926587 2.346917 3.614131 4.796959 4.628499 31 C 5.593940 1.355652 4.073115 3.684537 3.622268 32 H 7.993274 6.874469 6.524224 4.708073 3.122816 33 H 6.729191 3.345749 4.853777 4.246145 2.133525 34 H 4.077082 4.769210 5.746986 0.978850 3.236690 35 H 2.858963 2.265112 6.244408 3.361209 4.105459 36 H 2.451049 7.214451 10.600104 6.001615 6.793121 37 H 4.426897 8.677705 11.295114 6.499823 7.202983 38 H 6.776659 10.749612 12.580384 7.893308 8.701927 39 H 7.115663 9.692830 9.658101 5.724977 7.416996 40 H 4.911206 7.321488 7.914955 3.567278 5.593071 41 H 6.561668 4.514848 2.592999 2.248552 3.694392 42 H 8.887276 4.508544 2.599758 5.991418 6.008531 43 H 7.368510 2.559791 4.514131 5.766999 5.365281 44 H 4.108714 2.313042 6.128130 3.364916 2.072396 45 H 3.472741 3.844680 6.735628 2.717707 2.046491 46 H 4.221842 4.646607 5.538217 2.604090 5.144196 47 H 3.518543 4.379308 6.626869 3.933271 5.938440 48 H 4.646066 3.475191 4.927551 3.337892 5.216117 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428663 6.389663 0.000000 9 N 9.081720 11.159582 7.616891 0.000000 10 C 1.321598 1.358164 5.709028 9.847506 0.000000 11 C 2.203397 1.322046 5.621564 11.239003 2.086615 12 C 2.430500 3.595007 3.343635 9.958972 3.466765 13 C 3.268441 4.342375 2.936232 9.932570 4.233661 14 C 4.599305 5.839093 2.466974 10.019210 5.691045 15 C 5.704441 6.833321 3.156328 10.327283 6.707236 16 C 4.710467 6.397712 1.304290 8.879953 5.968026 17 C 5.996124 8.001291 2.305012 7.760184 7.316590 18 C 5.206856 7.320609 1.376171 6.856121 6.511064 19 C 8.152242 10.289594 6.471216 1.163350 9.004924 20 C 5.574340 7.804097 2.454857 5.389468 6.796814 21 C 6.461347 8.718332 3.724411 4.831537 7.647322 22 C 7.174214 9.428673 4.867731 3.509044 8.249694 23 C 7.105841 9.309481 5.075063 2.592283 8.080117 24 C 6.307343 8.456508 4.238822 3.509303 7.275940 25 C 5.491211 7.665098 2.858261 4.832204 6.594052 26 C 3.957207 4.230324 4.394356 11.253176 4.541252 27 C 4.285960 4.257670 5.157057 11.402383 4.592384 28 C 5.350075 4.781177 6.511979 12.711342 5.402365 29 C 6.050714 5.254006 7.185976 13.809661 6.094434 30 C 5.822875 5.227450 6.663071 13.695306 6.055191 31 C 4.846013 4.735337 5.331350 12.482861 5.328989 32 H 2.100625 2.150666 6.334710 9.547770 1.081667 33 H 3.230928 2.150416 6.103815 12.181873 3.146738 34 H 3.243106 4.991752 1.871847 8.084179 4.357718 35 H 5.084456 6.085149 3.317764 10.924888 6.118963 36 H 6.860050 8.892966 3.349007 7.722101 8.169870 37 H 6.823481 9.041537 4.066006 5.637484 8.039278 38 H 7.994566 10.234995 5.828122 3.490093 9.041220 39 H 6.579941 8.606260 4.881068 3.490952 7.420817 40 H 5.109719 7.161971 2.511452 5.648263 6.180044 41 H 4.072231 4.329055 4.902324 10.586750 4.387571 42 H 6.987861 5.959538 8.262293 14.807535 6.901864 43 H 6.627986 5.917332 7.425742 14.614053 6.839267 44 H 3.262674 3.967540 4.052638 10.891579 4.125049 45 H 2.527348 4.201093 2.745518 9.134506 3.762614 46 H 5.591155 6.853125 2.959127 9.580190 6.575816 47 H 6.617722 7.836890 3.472848 10.541528 7.685004 48 H 6.028971 6.810035 4.157516 11.270940 6.880156 11 12 13 14 15 11 C 0.000000 12 C 2.515771 0.000000 13 C 3.324615 1.554222 0.000000 14 C 4.741730 2.544914 1.562860 0.000000 15 C 5.811138 3.913761 2.553552 1.532997 0.000000 16 C 5.413848 2.953153 2.505731 1.501884 2.481028 17 C 7.162723 4.732637 4.781303 3.914689 4.691837 18 C 6.619496 4.331707 4.226564 3.661955 4.345263 19 C 10.280797 8.883319 8.850642 8.888965 9.227988 20 C 7.321047 5.299353 5.225552 4.916098 5.463664 21 C 8.295326 6.323325 6.462108 6.129650 6.763728 22 C 9.166607 7.399344 7.522799 7.323878 7.871942 23 C 9.169360 7.597789 7.555070 7.514600 7.902860 24 C 8.297947 6.772607 6.532881 6.569563 6.831071 25 C 7.331662 5.582475 5.284247 5.209774 5.523474 26 C 3.187092 2.502825 1.520208 2.534754 3.001389 27 C 3.557524 3.558768 2.529383 3.631769 3.688125 28 C 4.185432 4.691581 3.804259 4.784190 4.697674 29 C 4.494137 5.048807 4.347020 5.135726 5.138162 30 C 4.200519 4.366722 3.844401 4.425715 4.666243 31 C 3.551876 3.092120 2.557075 3.118731 3.625089 32 H 3.131246 4.454038 5.157543 6.595830 7.552597 33 H 1.080664 2.847597 3.526524 4.801369 5.821340 34 H 4.364740 2.663510 1.921354 2.472135 3.048942 35 H 4.863028 2.745061 2.170143 1.093044 2.158205 36 H 8.081079 5.685934 5.840125 4.953267 5.697654 37 H 8.534813 6.468574 6.753667 6.299220 7.052476 38 H 9.998031 8.254008 8.482716 8.257841 8.857732 39 H 8.554658 7.242242 6.880379 7.045075 7.164538 40 H 6.798183 5.117218 4.578734 4.582193 4.735978 41 H 3.863775 3.802601 2.722960 3.875163 3.838175 42 H 5.318142 6.093953 5.431341 6.189484 6.109495 43 H 4.863890 5.049448 4.694522 5.099554 5.379638 44 H 2.727866 1.090508 2.193506 2.811139 4.225810 45 H 3.309894 1.091115 2.181701 2.753210 4.188188 46 H 5.988420 4.210902 2.772400 2.166508 1.092399 47 H 6.772870 4.711505 3.507575 2.172276 1.092945 48 H 5.768979 4.233587 2.815855 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726416 6.610153 5.692775 0.000000 20 C 3.590448 2.535614 1.466761 4.226117 0.000000 21 C 4.716929 3.032159 2.500745 3.716796 1.403202 22 C 5.971900 4.410158 3.771767 2.451249 2.424116 23 C 6.314502 5.205639 4.263852 1.428932 2.797185 24 C 5.532192 4.942879 3.760028 2.451194 2.424734 25 C 4.148585 3.760438 2.481919 3.717147 1.402993 26 C 3.850543 6.217395 5.715598 10.202036 6.705090 27 C 4.868774 7.214293 6.515896 10.419015 7.308434 28 C 6.129091 8.515550 7.875197 11.751067 8.693016 29 C 6.577130 8.977058 8.523960 12.809248 9.494926 30 C 5.864788 8.201903 7.933821 12.641623 9.044844 31 C 4.514010 6.830173 6.574581 11.406408 7.713087 32 H 6.758706 7.926859 7.031289 8.800933 7.105701 33 H 5.676863 7.564049 7.156354 11.193138 8.008728 34 H 2.412579 4.131547 3.108342 7.020825 3.706416 35 H 2.121051 4.272452 4.332268 9.781111 5.694182 36 H 3.491442 1.081058 2.215522 6.611645 2.942264 37 H 4.824479 2.746880 2.727973 4.584403 2.163215 38 H 6.862376 5.077625 4.648240 2.673125 3.409001 39 H 6.175216 5.882383 4.631249 2.673440 3.409764 40 H 3.766964 4.026881 2.681387 4.593311 2.152999 41 H 4.889194 7.110246 6.236242 9.646795 6.839692 42 H 7.644922 10.048576 9.603925 13.824369 10.567541 43 H 6.510088 8.765726 8.639055 13.542079 9.826073 44 H 3.359281 5.080067 4.953190 9.799775 6.063423 45 H 2.559110 3.872545 3.486212 8.044703 4.415633 46 H 2.756284 4.797752 4.168789 8.517903 5.050189 47 H 2.702931 4.532663 4.420974 9.432967 5.596819 48 H 3.435156 5.726838 5.396878 10.189247 6.502772 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411228 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967980 8.999645 8.949176 7.849388 6.649530 27 C 8.626954 9.520552 9.268560 8.057358 6.989109 28 C 10.013251 10.904855 10.627433 9.395442 8.354290 29 C 10.780190 11.772930 11.622215 10.444005 9.319460 30 C 10.267462 11.363565 11.376843 10.291309 9.073640 31 C 8.911899 10.034652 10.110749 9.076578 7.823969 32 H 7.865373 8.297409 8.020960 7.270807 6.783060 33 H 9.012762 9.970618 10.030388 9.139844 8.091159 34 H 5.029806 5.920528 5.767949 4.661177 3.470787 35 H 6.797959 8.064103 8.383658 7.524502 6.151328 36 H 2.940042 4.261536 5.278861 5.290431 4.290539 37 H 1.085433 2.135515 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144949 1.084694 41 H 8.174262 8.951530 8.567824 7.305562 6.341037 42 H 11.858757 12.839035 12.658815 11.460794 10.359804 43 H 11.003317 12.152299 12.248384 11.207900 9.956661 44 H 7.008999 8.164335 8.485005 7.726784 6.498041 45 H 5.334389 6.431923 6.740074 6.042508 4.861861 46 H 6.414691 7.393623 7.255639 6.089193 4.861871 47 H 6.811099 7.960420 8.092334 7.110067 5.798248 48 H 7.818067 8.910432 8.888891 7.764421 6.488264 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396676 2.382780 2.726772 2.397722 1.386502 32 H 5.507305 5.412240 6.187565 6.972866 7.047386 33 H 3.029399 3.508775 3.876227 3.858900 3.416975 34 H 3.192588 3.612354 4.998963 5.878810 5.632095 35 H 2.761864 4.048079 5.009120 5.062318 4.101977 36 H 7.271814 8.289962 9.586953 10.019025 9.199570 37 H 8.272368 9.073389 10.446774 11.099635 10.461948 38 H 9.975265 10.539597 11.924889 12.764244 12.310583 39 H 8.075252 8.096823 9.378978 10.520022 10.510155 40 H 5.840291 6.067379 7.410404 8.422127 8.265132 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383489 2.165420 1.084906 44 H 2.739426 3.977592 4.907959 4.960363 4.030935 45 H 3.453172 4.465102 5.683948 6.108619 5.413804 46 H 3.330034 3.685491 4.786079 5.491235 5.257726 47 H 4.009205 4.748954 5.679607 6.002461 5.433543 48 H 2.665091 3.207622 3.966938 4.283529 3.885935 31 32 33 34 35 31 C 0.000000 32 H 6.363740 0.000000 33 H 2.966039 4.162851 0.000000 34 H 4.428285 4.985618 4.936294 0.000000 35 H 2.822191 7.099961 4.713792 3.478325 0.000000 36 H 7.829350 8.731955 8.488231 5.171439 5.219357 37 H 9.082494 8.325746 9.186866 5.558688 6.815444 38 H 10.966879 9.046309 10.806828 6.942789 8.936767 39 H 9.374285 7.323926 9.421131 4.961533 8.060669 40 H 7.073770 6.435763 7.515799 2.703042 5.604243 41 H 3.371248 5.057631 4.094046 3.176237 4.531426 42 H 3.392061 7.729966 4.620951 6.934226 6.071503 43 H 2.137773 7.851827 3.940339 6.552803 4.572817 44 H 2.797348 5.163322 2.684257 3.641854 2.564916 45 H 4.096411 4.613591 3.793029 2.552826 3.055630 46 H 4.260106 7.310226 6.158655 2.615573 3.063796 47 H 4.433334 8.529888 6.745868 3.862378 2.517328 48 H 3.079623 7.765005 5.621531 3.717258 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324845 0.000000 38 H 4.726961 2.462525 0.000000 39 H 6.304209 4.963924 4.307899 0.000000 40 H 4.757361 4.302272 4.962781 2.477741 0.000000 41 H 8.185451 8.732005 9.991589 7.243212 5.377443 42 H 11.087158 12.184158 13.834832 11.494577 9.442846 43 H 9.714931 11.114601 13.068614 11.478519 9.188234 44 H 5.965976 7.011598 8.965297 8.253408 6.074687 45 H 4.771302 5.428330 7.243978 6.627389 4.575217 46 H 5.813990 6.860846 8.424718 6.308648 3.967741 47 H 5.432688 7.011836 8.900465 7.515354 5.117007 48 H 6.732076 8.111632 9.907422 8.018037 5.634602 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465625 5.956977 4.509830 0.000000 45 H 4.539666 7.164246 6.067665 1.773165 0.000000 46 H 3.523840 6.455148 6.092757 4.758796 4.400550 47 H 4.916976 6.925706 6.014403 4.911379 4.844920 48 H 3.563082 5.188412 4.586177 4.420200 4.745668 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327058 0.0737501 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8659271973 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8115207653 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= -0.000029 -0.000002 0.000006 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 3294. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 1327 706. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3294. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 2789 2670. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000247 -0.000003073 -0.000001854 2 9 -0.000000657 -0.000001518 -0.000001185 3 9 0.000002200 0.000002618 0.000001244 4 8 0.000000596 0.000001034 -0.000000152 5 7 -0.000002269 0.000001133 0.000000842 6 7 -0.000001955 0.000001093 0.000001119 7 7 -0.000002958 0.000002303 0.000001832 8 7 0.000000266 -0.000000919 -0.000000657 9 7 0.000000066 0.000001987 0.000001193 10 6 -0.000002773 0.000002294 0.000002159 11 6 -0.000002360 0.000000781 0.000001063 12 6 -0.000001405 -0.000000394 0.000000127 13 6 0.000000173 -0.000000010 -0.000000136 14 6 0.000000693 -0.000001343 -0.000000913 15 6 0.000002278 -0.000001012 -0.000000997 16 6 0.000000361 -0.000001764 -0.000001168 17 6 -0.000000443 -0.000002494 -0.000001646 18 6 0.000000091 -0.000001389 -0.000000785 19 6 0.000000220 0.000001391 0.000000913 20 6 0.000000030 -0.000000672 -0.000000383 21 6 -0.000000722 -0.000001005 -0.000000670 22 6 -0.000000490 -0.000000473 -0.000000156 23 6 -0.000000068 0.000000741 0.000000517 24 6 0.000000756 0.000001099 0.000000559 25 6 0.000000745 0.000000376 0.000000107 26 6 0.000000754 0.000000076 0.000000214 27 6 0.000001188 0.000001205 0.000000634 28 6 0.000001237 0.000001637 0.000000884 29 6 0.000001198 0.000000831 0.000000317 30 6 0.000000518 -0.000000242 -0.000000219 31 6 0.000000134 -0.000000418 -0.000000428 32 1 -0.000002957 0.000003081 0.000002475 33 1 -0.000002264 0.000000692 0.000000891 34 1 0.000000618 0.000000316 0.000000316 35 1 0.000000336 -0.000002068 -0.000001285 36 1 -0.000000635 -0.000003157 -0.000001853 37 1 -0.000001297 -0.000001859 -0.000000966 38 1 -0.000001221 -0.000000671 -0.000000214 39 1 0.000001377 0.000001920 0.000001001 40 1 0.000001315 0.000000725 0.000000197 41 1 0.000001484 0.000001795 0.000000973 42 1 0.000001348 0.000001131 0.000000531 43 1 0.000000127 -0.000000817 -0.000000544 44 1 -0.000001762 -0.000001072 -0.000000269 45 1 -0.000001685 -0.000000512 -0.000000035 46 1 0.000002733 -0.000000446 -0.000000763 47 1 0.000002723 -0.000001968 -0.000001741 48 1 0.000002604 -0.000000963 -0.000001090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003157 RMS 0.000001349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000909 RMS 0.000000120 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= -4.96D-11 DEPred=-2.53D-11 R= 1.96D+00 Trust test= 1.96D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-1.72787476D-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= 2.39759520D-03 Quartic linear search produced a step of -0.14615. Iteration 1 RMS(Cart)= 0.00001673 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 0.00000 0.00000 0.00000 0.00000 3.27922 R2 3.24077 -0.00000 -0.00000 0.00000 0.00000 3.24077 R3 2.56181 0.00000 -0.00000 0.00000 0.00000 2.56181 R4 2.54428 0.00000 0.00000 -0.00000 -0.00000 2.54428 R5 2.65515 -0.00000 -0.00000 -0.00000 -0.00000 2.65515 R6 1.84976 0.00000 0.00000 0.00000 0.00000 1.84976 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54119 -0.00000 -0.00000 -0.00000 -0.00000 2.54119 R9 2.72580 -0.00000 -0.00000 -0.00000 -0.00000 2.72580 R10 2.49746 -0.00000 -0.00000 0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49830 -0.00000 -0.00000 -0.00000 -0.00000 2.49830 R13 2.46475 -0.00000 -0.00000 -0.00000 -0.00000 2.46475 R14 2.60059 -0.00000 -0.00000 -0.00000 -0.00000 2.60059 R15 2.19841 -0.00000 -0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 -0.00000 0.00000 0.00000 2.93705 R19 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 0.00000 0.00000 -0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 -0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 -0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 0.00000 -0.00000 -0.00000 -0.00000 2.83815 R25 2.06555 -0.00000 -0.00000 0.00000 -0.00000 2.06555 R26 2.06433 0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 -0.00000 0.00000 0.00000 2.59185 R30 2.04290 -0.00000 -0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 -0.00000 -0.00000 0.00000 -0.00000 2.77178 R32 2.70029 0.00000 0.00000 0.00000 0.00000 2.70029 R33 2.65167 -0.00000 -0.00000 0.00000 -0.00000 2.65167 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61886 0.00000 0.00000 -0.00000 0.00000 2.61886 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65140 -0.00000 -0.00000 -0.00000 -0.00000 2.65140 R38 2.05055 -0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64971 0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 0.00000 -0.00000 0.00000 0.00000 2.62030 R41 2.05079 -0.00000 -0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 -0.00000 -0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 -0.00000 -0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 -0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 -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 1.56443 0.00000 -0.00000 -0.00000 -0.00000 1.56443 A2 1.85047 0.00000 0.00000 0.00000 0.00000 1.85047 A3 1.91559 0.00000 -0.00000 0.00000 0.00000 1.91559 A4 2.11243 0.00000 0.00000 -0.00000 -0.00000 2.11243 A5 2.25108 -0.00000 -0.00000 0.00000 0.00000 2.25108 A6 1.78642 -0.00000 -0.00000 0.00000 0.00000 1.78642 A7 1.78448 0.00000 -0.00000 0.00000 0.00000 1.78448 A8 1.96125 0.00000 0.00000 0.00000 0.00000 1.96125 A9 2.01067 -0.00000 0.00000 -0.00000 -0.00000 2.01067 A10 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15103 -0.00000 -0.00000 0.00000 -0.00000 2.15103 A12 1.92756 0.00000 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 1.94258 -0.00000 0.00000 -0.00000 -0.00000 1.94257 A16 1.90267 0.00000 -0.00000 0.00000 0.00000 1.90267 A17 1.86640 0.00000 0.00000 -0.00000 -0.00000 1.86640 A18 1.93475 0.00000 -0.00000 0.00000 0.00000 1.93475 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89779 -0.00000 -0.00000 0.00000 0.00000 1.89779 A21 1.91674 0.00000 0.00000 -0.00000 -0.00000 1.91674 A22 1.93029 0.00000 -0.00000 0.00000 -0.00000 1.93029 A23 1.87350 -0.00000 -0.00000 -0.00000 -0.00000 1.87349 A24 1.91044 -0.00000 0.00000 0.00000 0.00000 1.91044 A25 1.90219 0.00000 -0.00000 0.00000 0.00000 1.90219 A26 1.93023 0.00000 0.00000 0.00000 0.00000 1.93024 A27 1.93973 -0.00000 -0.00000 0.00000 -0.00000 1.93973 A28 1.91418 0.00000 0.00000 0.00000 0.00000 1.91418 A29 1.89003 0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91405 -0.00000 -0.00000 0.00000 0.00000 1.91406 A31 1.90935 0.00000 -0.00000 0.00000 0.00000 1.90935 A32 1.89582 -0.00000 -0.00000 -0.00000 -0.00000 1.89582 A33 1.92139 -0.00000 0.00000 0.00000 0.00000 1.92139 A34 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A35 1.92829 -0.00000 0.00000 -0.00000 -0.00000 1.92829 A36 1.89764 -0.00000 -0.00000 -0.00000 -0.00000 1.89764 A37 1.89452 -0.00000 -0.00000 0.00000 -0.00000 1.89452 A38 1.89240 -0.00000 -0.00000 -0.00000 -0.00000 1.89240 A39 1.98203 -0.00000 -0.00000 0.00000 -0.00000 1.98203 A40 2.15581 0.00000 0.00000 -0.00000 -0.00000 2.15581 A41 2.14534 0.00000 -0.00000 0.00000 0.00000 2.14534 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10815 0.00000 0.00000 -0.00000 0.00000 2.10815 A44 2.24822 -0.00000 -0.00000 0.00000 -0.00000 2.24822 A45 1.99045 -0.00000 -0.00000 -0.00000 -0.00000 1.99045 A46 2.08372 -0.00000 -0.00000 0.00000 0.00000 2.08372 A47 2.20894 0.00000 0.00000 -0.00000 0.00000 2.20894 A48 2.11562 0.00000 0.00000 -0.00000 -0.00000 2.11562 A49 2.08943 -0.00000 -0.00000 0.00000 -0.00000 2.08943 A50 2.07813 0.00000 0.00000 -0.00000 0.00000 2.07813 A51 2.10696 -0.00000 -0.00000 0.00000 -0.00000 2.10696 A52 2.09791 -0.00000 -0.00000 0.00000 -0.00000 2.09791 A53 2.07814 0.00000 0.00000 -0.00000 0.00000 2.07814 A54 2.08860 0.00000 0.00000 0.00000 0.00000 2.08860 A55 2.10152 -0.00000 -0.00000 0.00000 0.00000 2.10152 A56 2.09302 -0.00000 0.00000 -0.00000 -0.00000 2.09302 A57 2.09247 0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09348 -0.00000 -0.00000 0.00000 0.00000 2.09348 A59 2.09722 -0.00000 0.00000 -0.00000 0.00000 2.09722 A60 2.08824 0.00000 0.00000 -0.00000 0.00000 2.08824 A61 2.09302 -0.00000 -0.00000 0.00000 -0.00000 2.09302 A62 2.10192 0.00000 0.00000 0.00000 0.00000 2.10192 A63 2.10717 -0.00000 -0.00000 0.00000 -0.00000 2.10717 A64 2.08254 -0.00000 -0.00000 0.00000 -0.00000 2.08254 A65 2.09345 0.00000 0.00000 -0.00000 0.00000 2.09345 A66 2.10013 -0.00000 -0.00000 -0.00000 -0.00000 2.10013 A67 2.13671 0.00000 0.00000 0.00000 0.00000 2.13671 A68 2.04572 -0.00000 -0.00000 -0.00000 -0.00000 2.04572 A69 2.09382 0.00000 -0.00000 0.00000 0.00000 2.09382 A70 2.08747 -0.00000 -0.00000 -0.00000 -0.00000 2.08747 A71 2.10189 0.00000 0.00000 -0.00000 -0.00000 2.10189 A72 2.07048 -0.00000 -0.00000 0.00000 0.00000 2.07048 A73 2.07697 -0.00000 -0.00000 0.00000 -0.00000 2.07697 A74 2.13573 0.00000 0.00000 -0.00000 -0.00000 2.13573 A75 2.06327 -0.00000 -0.00000 0.00000 0.00000 2.06327 A76 2.10042 0.00000 0.00000 -0.00000 0.00000 2.10042 A77 2.11950 -0.00000 0.00000 -0.00000 -0.00000 2.11950 A78 2.08233 0.00000 0.00000 0.00000 0.00000 2.08233 A79 2.11929 -0.00000 0.00000 -0.00000 -0.00000 2.11929 A80 2.08156 -0.00000 -0.00000 0.00000 -0.00000 2.08156 A81 2.08326 0.00000 0.00000 0.00000 0.00000 2.08326 A82 2.05437 -0.00000 -0.00000 -0.00000 -0.00000 2.05437 A83 2.14550 -0.00000 -0.00000 -0.00000 -0.00000 2.14550 A84 3.14155 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 A85 3.14206 0.00000 0.00000 0.00000 0.00000 3.14206 D1 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D2 3.14059 0.00000 0.00000 0.00000 0.00000 3.14060 D3 0.00746 -0.00000 -0.00000 -0.00000 -0.00000 0.00746 D4 -3.10984 -0.00000 0.00000 -0.00000 -0.00000 -3.10984 D5 1.28385 0.00000 0.00000 -0.00000 -0.00000 1.28385 D6 -0.82652 0.00000 -0.00000 -0.00000 -0.00000 -0.82652 D7 -2.93370 -0.00000 -0.00000 -0.00000 -0.00000 -2.93371 D8 0.00847 0.00000 0.00000 0.00000 0.00000 0.00848 D9 3.06138 0.00000 -0.00000 0.00000 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0.00000 0.00000 0.00494 D101 -3.10352 -0.00000 0.00000 -0.00000 -0.00000 -3.10352 D102 0.03241 -0.00000 0.00000 -0.00000 -0.00000 0.03241 D103 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D104 3.13693 0.00000 -0.00000 0.00000 0.00000 3.13693 D105 -0.02773 -0.00000 -0.00000 -0.00000 -0.00000 -0.02773 D106 3.10241 -0.00000 -0.00000 0.00000 0.00000 3.10241 D107 -3.13141 -0.00000 -0.00000 -0.00000 -0.00000 -3.13142 D108 -0.00128 -0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.13922 -0.00000 -0.00000 -0.00000 -0.00000 3.13922 D110 0.00005 -0.00000 -0.00000 -0.00000 -0.00000 0.00005 D111 0.00334 -0.00000 -0.00000 -0.00000 -0.00000 0.00334 D112 -3.13584 -0.00000 0.00000 -0.00000 -0.00000 -3.13584 D113 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D114 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D115 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 D116 3.14016 0.00000 0.00000 0.00000 0.00000 3.14016 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.861389D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995445 7.984293 6.706308 2 9 0 -2.014313 10.796744 2.824206 3 9 0 2.463714 9.476350 0.054261 4 8 0 1.049208 8.394202 4.507357 5 7 0 1.083042 11.160017 5.095528 6 7 0 2.108670 10.875554 5.924603 7 7 0 2.700909 12.489991 4.453974 8 7 0 -0.529432 7.361502 6.476597 9 7 0 3.815003 4.264266 11.912592 10 6 0 3.051104 11.699946 5.501735 11 6 0 1.454118 12.114955 4.224485 12 6 0 -0.144476 10.404111 5.144601 13 6 0 -0.084099 9.167665 4.204834 14 6 0 -1.387660 8.322020 4.372598 15 6 0 -1.376634 7.099757 3.447380 16 6 0 -1.519686 7.874238 5.800084 17 6 0 -2.201415 7.296717 8.061954 18 6 0 -0.888167 7.035724 7.764628 19 6 0 3.016101 4.736483 11.211057 20 6 0 0.111767 6.450633 8.664177 21 6 0 -0.089860 6.417296 10.052417 22 6 0 0.857269 5.852849 10.892005 23 6 0 2.034539 5.316042 10.349375 24 6 0 2.251870 5.351070 8.964596 25 6 0 1.295162 5.914826 8.134199 26 6 0 0.062846 9.644525 2.768852 27 6 0 1.203633 9.323509 2.033376 28 6 0 1.350552 9.800490 0.738756 29 6 0 0.394160 10.599684 0.128417 30 6 0 -0.749359 10.926291 0.851613 31 6 0 -0.894028 10.448227 2.145024 32 1 0 4.024351 11.736084 5.972358 33 1 0 0.792867 12.501698 3.462244 34 1 0 0.850012 7.941971 5.352316 35 1 0 -2.242507 8.956745 4.125400 36 1 0 -2.739546 7.104410 8.979624 37 1 0 -0.985690 6.851842 10.484648 38 1 0 0.697481 5.832400 11.965088 39 1 0 3.163845 4.934696 8.549072 40 1 0 1.454581 5.937088 7.061514 41 1 0 1.972591 8.706127 2.481028 42 1 0 0.543367 10.955655 -0.885239 43 1 0 -1.529837 11.547844 0.425528 44 1 0 -0.974919 11.057106 4.874106 45 1 0 -0.276454 10.078953 6.177745 46 1 0 -0.498376 6.482906 3.651079 47 1 0 -2.273735 6.494760 3.601382 48 1 0 -1.346482 7.412752 2.400477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893181 0.000000 3 F 8.733750 5.428515 0.000000 4 O 4.621973 4.241505 4.796033 0.000000 5 N 5.414231 3.858042 5.491390 2.827866 0.000000 6 N 5.917976 5.159231 6.045225 3.047648 1.349147 7 N 7.604129 5.268448 5.338142 4.416611 2.190414 8 N 2.553793 5.229314 7.394451 2.726991 4.351568 9 N 9.344848 12.619547 13.023510 8.918716 10.074093 10 C 7.198460 5.800292 5.913069 3.990529 2.080816 11 C 6.558996 3.965914 5.037091 3.753395 1.344738 12 C 4.052465 3.005776 5.794390 2.422952 1.442429 13 C 4.016676 2.878499 4.879948 1.405044 2.474878 14 C 2.853986 2.985711 5.900305 2.441659 3.831608 15 C 3.744806 3.802985 5.648869 2.946837 5.025148 16 C 1.735287 4.200184 7.172776 2.922451 4.250522 17 C 1.714940 6.302317 9.520366 4.940261 5.874727 18 C 2.541740 6.310408 8.754514 4.026003 5.293350 19 C 8.184114 11.505264 12.134479 7.885885 9.077345 20 C 3.979965 7.583809 9.424292 4.683525 5.988065 21 C 4.700462 8.667763 10.762977 5.996110 6.959874 22 C 6.075073 9.888249 11.539806 6.874522 7.862325 23 C 6.759603 10.151821 11.112233 6.676461 7.915826 24 C 6.290313 9.249869 9.821246 5.529379 7.076702 25 C 4.973014 7.936106 8.907040 4.400202 6.065520 26 C 5.254815 2.375976 3.627872 2.357672 2.958199 27 C 6.423555 3.626433 2.351183 2.647270 3.572686 28 C 7.602495 4.082149 1.346377 4.033708 4.571798 29 C 7.848462 3.620339 2.355936 4.946549 5.045862 30 C 6.926595 2.346916 3.614131 4.796956 4.628514 31 C 5.593947 1.355652 4.073115 3.684536 3.622282 32 H 7.993257 6.874496 6.524252 4.708066 3.122816 33 H 6.729206 3.345777 4.853742 4.246115 2.133525 34 H 4.077085 4.769216 5.746977 0.978850 3.236674 35 H 2.858963 2.265122 6.244412 3.361210 4.105464 36 H 2.451049 7.214462 10.600100 6.001616 6.793109 37 H 4.426896 8.677712 11.295106 6.499823 7.202961 38 H 6.776659 10.749617 12.580372 7.893307 8.701897 39 H 7.115663 9.692833 9.658086 5.724974 7.416962 40 H 4.911206 7.321493 7.914943 3.567276 5.593043 41 H 6.561663 4.514848 2.592999 2.248542 3.694386 42 H 8.887282 4.508544 2.599758 5.991411 6.008543 43 H 7.368521 2.559790 4.514131 5.766997 5.365300 44 H 4.108731 2.313054 6.128123 3.364915 2.072396 45 H 3.472736 3.844685 6.735630 2.717713 2.046490 46 H 4.221841 4.646610 5.538212 2.604089 5.144190 47 H 3.518542 4.379312 6.626868 3.933271 5.938438 48 H 4.646065 3.475190 4.927551 3.337891 5.216118 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428639 6.389640 0.000000 9 N 9.081669 11.159513 7.616891 0.000000 10 C 1.321598 1.358164 5.709001 9.847435 0.000000 11 C 2.203397 1.322046 5.621548 11.238954 2.086615 12 C 2.430500 3.595007 3.343632 9.958959 3.466765 13 C 3.268444 4.342371 2.936232 9.932565 4.233662 14 C 4.599302 5.839092 2.466974 10.019210 5.691042 15 C 5.704439 6.833316 3.156330 10.327290 6.707233 16 C 4.710454 6.397703 1.304290 8.879952 5.968013 17 C 5.996096 8.001274 2.305012 7.760184 7.316563 18 C 5.206824 7.320582 1.376171 6.856121 6.511030 19 C 8.152191 10.289529 6.471216 1.163350 9.004855 20 C 5.574299 7.804057 2.454857 5.389468 6.796766 21 C 6.461304 8.718290 3.724411 4.831537 7.647271 22 C 7.174166 9.428622 4.867731 3.509043 8.249635 23 C 7.105792 9.309422 5.075063 2.592283 8.080053 24 C 6.307296 8.456449 4.238822 3.509303 7.275879 25 C 5.491168 7.665048 2.858261 4.832205 6.593998 26 C 3.957221 4.230330 4.394356 11.253171 4.541266 27 C 4.285976 4.257668 5.157053 11.402372 4.592398 28 C 5.350095 4.781184 6.511975 12.711330 5.402386 29 C 6.050737 5.254026 7.185975 13.809651 6.094462 30 C 5.822898 5.227477 6.663073 13.695300 6.055221 31 C 4.846032 4.735358 5.331354 12.482858 5.329012 32 H 2.100625 2.150666 6.334680 9.547684 1.081667 33 H 3.230928 2.150416 6.103803 12.181830 3.146738 34 H 3.243091 4.991725 1.871849 8.084177 4.357695 35 H 5.084457 6.085158 3.317763 10.924886 6.118968 36 H 6.860020 8.892949 3.349007 7.722100 8.169841 37 H 6.823440 9.041503 4.066005 5.637484 8.039232 38 H 7.994518 10.234944 5.828122 3.490093 9.041160 39 H 6.579895 8.606196 4.881068 3.490952 7.420754 40 H 5.109682 7.161923 2.511451 5.648264 6.179995 41 H 4.072241 4.329040 4.902317 10.586738 4.387575 42 H 6.987886 5.959561 8.262292 14.807524 6.901895 43 H 6.628011 5.917366 7.425746 14.614050 6.839300 44 H 3.262672 3.967541 4.052645 10.891571 4.125048 45 H 2.527345 4.201093 2.745514 9.134499 3.762612 46 H 5.591150 6.853111 2.959129 9.580198 6.575808 47 H 6.617718 7.836886 3.472851 10.541539 7.684999 48 H 6.028975 6.810035 4.157517 11.270946 6.880159 11 12 13 14 15 11 C 0.000000 12 C 2.515771 0.000000 13 C 3.324607 1.554222 0.000000 14 C 4.741729 2.544916 1.562861 0.000000 15 C 5.811132 3.913762 2.553552 1.532997 0.000000 16 C 5.413844 2.953154 2.505731 1.501884 2.481028 17 C 7.162716 4.732636 4.781302 3.914689 4.691839 18 C 6.619479 4.331703 4.226563 3.661955 4.345266 19 C 10.280751 8.883307 8.850637 8.888966 9.227994 20 C 7.321019 5.299345 5.225550 4.916098 5.463668 21 C 8.295299 6.323317 6.462105 6.129649 6.763731 22 C 9.166572 7.399333 7.522795 7.323877 7.871947 23 C 9.169318 7.597777 7.555066 7.514600 7.902866 24 C 8.297904 6.772596 6.532877 6.569564 6.831078 25 C 7.331625 5.582466 5.284244 5.209775 5.523480 26 C 3.187088 2.502826 1.520208 2.534756 3.001390 27 C 3.557509 3.558767 2.529381 3.631768 3.688123 28 C 4.185424 4.691581 3.804258 4.784191 4.697674 29 C 4.494143 5.048810 4.347020 5.135729 5.138162 30 C 4.200536 4.366727 3.844402 4.425720 4.666245 31 C 3.551891 3.092125 2.557077 3.118736 3.625092 32 H 3.131247 4.454038 5.157546 6.595827 7.552595 33 H 1.080664 2.847597 3.526511 4.801369 5.821333 34 H 4.364715 2.663509 1.921354 2.472136 3.048943 35 H 4.863038 2.745064 2.170143 1.093044 2.158205 36 H 8.081072 5.685931 5.840124 4.953267 5.697656 37 H 8.534792 6.468567 6.753664 6.299219 7.052478 38 H 9.997997 8.253997 8.482712 8.257840 8.857737 39 H 8.554609 7.242230 6.880376 7.045076 7.164545 40 H 6.798145 5.117209 4.578732 4.582194 4.735984 41 H 3.863750 3.802597 2.722957 3.875160 3.838172 42 H 5.318150 6.093956 5.431341 6.189487 6.109496 43 H 4.863915 5.049455 4.694524 5.099560 5.379640 44 H 2.727870 1.090508 2.193507 2.811149 4.225818 45 H 3.309896 1.091115 2.181702 2.753206 4.188186 46 H 5.988406 4.210903 2.772400 2.166508 1.092399 47 H 6.772868 4.711507 3.507575 2.172276 1.092945 48 H 5.768975 4.233587 2.815854 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726416 6.610153 5.692775 0.000000 20 C 3.590448 2.535614 1.466761 4.226117 0.000000 21 C 4.716929 3.032159 2.500745 3.716796 1.403202 22 C 5.971900 4.410158 3.771767 2.451249 2.424116 23 C 6.314502 5.205639 4.263852 1.428933 2.797185 24 C 5.532192 4.942879 3.760028 2.451195 2.424734 25 C 4.148585 3.760438 2.481919 3.717147 1.402993 26 C 3.850544 6.217395 5.715597 10.202030 6.705087 27 C 4.868772 7.214290 6.515891 10.419006 7.308427 28 C 6.129090 8.515548 7.875193 11.751056 8.693010 29 C 6.577132 8.977060 8.523960 12.809239 9.494923 30 C 5.864793 8.201908 7.933824 12.641618 9.044845 31 C 4.514015 6.830178 6.574585 11.406406 7.713089 32 H 6.758689 7.926825 7.031248 8.800849 7.105646 33 H 5.676864 7.564052 7.156344 11.193098 8.008707 34 H 2.412581 4.131549 3.108343 7.020823 3.706416 35 H 2.121051 4.272451 4.332267 9.781109 5.694181 36 H 3.491442 1.081058 2.215522 6.611645 2.942264 37 H 4.824478 2.746880 2.727973 4.584403 2.163215 38 H 6.862376 5.077625 4.648240 2.673125 3.409001 39 H 6.175216 5.882384 4.631249 2.673440 3.409764 40 H 3.766964 4.026881 2.681387 4.593311 2.152999 41 H 4.889189 7.110239 6.236234 9.646782 6.839682 42 H 7.644924 10.048578 9.603924 13.824359 10.567538 43 H 6.510095 8.765734 8.639060 13.542076 9.826075 44 H 3.359294 5.080078 4.953197 9.799769 6.063425 45 H 2.559106 3.872538 3.486206 8.044696 4.415627 46 H 2.756283 4.797754 4.168792 8.517911 5.050195 47 H 2.702931 4.532666 4.420979 9.432977 5.596825 48 H 3.435156 5.726840 5.396880 10.189253 6.502776 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411227 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967977 8.999641 8.949172 7.849384 6.649527 27 C 8.626947 9.520544 9.268551 8.057349 6.989101 28 C 10.013245 10.904846 10.627422 9.395432 8.354282 29 C 10.780187 11.772924 11.622207 10.443998 9.319455 30 C 10.267462 11.363563 11.376840 10.291305 9.073638 31 C 8.911900 10.034651 10.110747 9.076577 7.823969 32 H 7.865311 8.297337 8.020883 7.270734 6.782998 33 H 9.012743 9.970592 10.030353 9.139806 8.091127 34 H 5.029806 5.920528 5.767947 4.661174 3.470785 35 H 6.797957 8.064101 8.383657 7.524502 6.151328 36 H 2.940042 4.261536 5.278861 5.290431 4.290539 37 H 1.085433 2.135515 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144949 1.084694 41 H 8.174252 8.951519 8.567812 7.305550 6.341026 42 H 11.858752 12.839029 12.658807 11.460786 10.359798 43 H 11.003320 12.152299 12.248382 11.207898 9.956661 44 H 7.009000 8.164332 8.485000 7.726780 6.498039 45 H 5.334382 6.431915 6.740067 6.042502 4.861855 46 H 6.414696 7.393630 7.255646 6.089201 4.861878 47 H 6.811106 7.960428 8.092343 7.110077 5.798256 48 H 7.818070 8.910436 8.888896 7.764427 6.488269 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726773 2.397722 1.386502 32 H 5.507322 5.412259 6.187594 6.972900 7.047419 33 H 3.029383 3.508743 3.876199 3.858889 3.416982 34 H 3.192586 3.612348 4.998956 5.878806 5.632094 35 H 2.761868 4.048081 5.009125 5.062325 4.101986 36 H 7.271814 8.289959 9.586952 10.019028 9.199575 37 H 8.272365 9.073383 10.446768 11.099632 10.461949 38 H 9.975260 10.539589 11.924880 12.764238 12.310581 39 H 8.075248 8.096814 9.378967 10.520013 10.510150 40 H 5.840288 6.067371 7.410396 8.422122 8.265130 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383488 2.165420 1.084906 44 H 2.739423 3.977587 4.907954 4.960360 4.030936 45 H 3.453173 4.465103 5.683950 6.108621 5.413807 46 H 3.330034 3.685488 4.786076 5.491232 5.257725 47 H 4.009206 4.748953 5.679607 6.002462 5.433546 48 H 2.665092 3.207622 3.966938 4.283530 3.885935 31 32 33 34 35 31 C 0.000000 32 H 6.363766 0.000000 33 H 2.966045 4.162851 0.000000 34 H 4.428286 4.985597 4.936268 0.000000 35 H 2.822199 7.099964 4.713806 3.478326 0.000000 36 H 7.829356 8.731916 8.488235 5.171441 5.219356 37 H 9.082496 8.325689 9.186855 5.558689 6.815441 38 H 10.966878 9.046235 10.806803 6.942789 8.936765 39 H 9.374283 7.323852 9.421087 4.961530 8.060669 40 H 7.073770 6.435708 7.515765 2.703039 5.604244 41 H 3.371248 5.057642 4.094007 3.176226 4.531426 42 H 3.392062 7.730004 4.620942 6.934221 6.071511 43 H 2.137773 7.851863 3.940359 6.552803 4.572827 44 H 2.797350 5.163320 2.684263 3.641857 2.564928 45 H 4.096413 4.613588 3.793032 2.552831 3.055624 46 H 4.260107 7.310218 6.158638 2.615574 3.063796 47 H 4.433337 8.529883 6.745866 3.862380 2.517328 48 H 3.079623 7.765010 5.621524 3.717258 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324844 0.000000 38 H 4.726961 2.462525 0.000000 39 H 6.304209 4.963924 4.307898 0.000000 40 H 4.757361 4.302272 4.962781 2.477741 0.000000 41 H 8.185444 8.731996 9.991577 7.243200 5.377432 42 H 11.087161 12.184155 13.834826 11.494567 9.442840 43 H 9.714940 11.114604 13.068614 11.478516 9.188234 44 H 5.965986 7.011601 8.965294 8.253402 6.074686 45 H 4.771295 5.428322 7.243970 6.627384 4.575213 46 H 5.813992 6.860850 8.424724 6.308657 3.967748 47 H 5.432691 7.011841 8.900473 7.515365 5.117016 48 H 6.732078 8.111635 9.907426 8.018044 5.634608 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465618 5.956974 4.509833 0.000000 45 H 4.539666 7.164249 6.067669 1.773165 0.000000 46 H 3.523835 6.455145 6.092757 4.758802 4.400550 47 H 4.916973 6.925708 6.014407 4.911390 4.844916 48 H 3.563082 5.188412 4.586178 4.420205 4.745665 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327055 0.0737503 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 3134.8665163313 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8121099001 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= 0.000011 -0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1894. 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 3.11D-15 for 1894. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3094 1479. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000197 -0.000003004 -0.000001795 2 9 -0.000000264 -0.000001686 -0.000000861 3 9 0.000002278 0.000002587 0.000001195 4 8 0.000000568 0.000000599 0.000000502 5 7 -0.000002123 0.000000771 0.000000924 6 7 -0.000002100 0.000001346 0.000001261 7 7 -0.000002584 0.000002070 0.000001759 8 7 0.000000388 -0.000000807 -0.000000699 9 7 0.000000128 0.000001962 0.000001235 10 6 -0.000002887 0.000002391 0.000001945 11 6 -0.000002482 0.000001214 0.000001368 12 6 -0.000001351 -0.000000441 -0.000000098 13 6 0.000000173 -0.000000237 -0.000000092 14 6 0.000000810 -0.000001230 -0.000001049 15 6 0.000002249 -0.000001050 -0.000001101 16 6 0.000000379 -0.000001689 -0.000001111 17 6 -0.000000477 -0.000002534 -0.000001657 18 6 0.000000035 -0.000001404 -0.000000794 19 6 0.000000050 0.000001458 0.000000794 20 6 0.000000011 -0.000000673 -0.000000397 21 6 -0.000000714 -0.000000976 -0.000000599 22 6 -0.000000526 -0.000000468 -0.000000149 23 6 0.000000062 0.000000685 0.000000525 24 6 0.000000781 0.000001110 0.000000599 25 6 0.000000797 0.000000318 0.000000087 26 6 0.000000408 0.000000206 -0.000000089 27 6 0.000001341 0.000001271 0.000000487 28 6 0.000001248 0.000001614 0.000000940 29 6 0.000001178 0.000000894 0.000000230 30 6 0.000000518 -0.000000232 -0.000000166 31 6 -0.000000117 -0.000000570 -0.000000302 32 1 -0.000003033 0.000003063 0.000002461 33 1 -0.000002304 0.000000756 0.000000835 34 1 0.000000587 0.000000416 0.000000250 35 1 0.000000334 -0.000001928 -0.000001382 36 1 -0.000000664 -0.000003177 -0.000001864 37 1 -0.000001288 -0.000001887 -0.000000969 38 1 -0.000001240 -0.000000678 -0.000000221 39 1 0.000001362 0.000001936 0.000000995 40 1 0.000001324 0.000000725 0.000000212 41 1 0.000001411 0.000001878 0.000000891 42 1 0.000001359 0.000001148 0.000000480 43 1 0.000000132 -0.000000818 -0.000000530 44 1 -0.000001991 -0.000001094 -0.000000383 45 1 -0.000001651 -0.000000479 -0.000000084 46 1 0.000002736 -0.000000437 -0.000000764 47 1 0.000002739 -0.000001946 -0.000001734 48 1 0.000002611 -0.000000973 -0.000001086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003177 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 0.000000455 RMS 0.000000067 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= 2.05D-11 DEPred=-2.86D-12 R=-7.15D+00 Trust test=-7.15D+00 RLast= 5.29D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-5.97179378D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.39759506D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003322 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 0.00000 0.00000 0.00000 0.00000 3.27922 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R4 2.54428 0.00000 0.00000 0.00000 0.00000 2.54429 R5 2.65515 0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.84976 0.00000 0.00000 0.00000 0.00000 1.84976 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54119 0.00000 0.00000 0.00000 0.00000 2.54119 R9 2.72580 0.00000 0.00000 0.00000 0.00000 2.72580 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49830 0.00000 0.00000 0.00000 0.00000 2.49830 R13 2.46475 -0.00000 0.00000 -0.00000 -0.00000 2.46475 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19841 0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 -0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 -0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 -0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70029 -0.00000 0.00000 -0.00000 -0.00000 2.70029 R33 2.65167 -0.00000 0.00000 -0.00000 -0.00000 2.65167 R34 2.65127 0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61886 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000218 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.116995D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995441 7.984302 6.706315 2 9 0 -2.014303 10.796734 2.824212 3 9 0 2.463738 9.476361 0.054278 4 8 0 1.049216 8.394195 4.507368 5 7 0 1.083034 11.160038 5.095510 6 7 0 2.108698 10.875575 5.924541 7 7 0 2.700857 12.490050 4.453921 8 7 0 -0.529432 7.361496 6.476604 9 7 0 3.814984 4.264226 11.912593 10 6 0 3.051102 11.699991 5.501655 11 6 0 1.454063 12.115000 4.224472 12 6 0 -0.144468 10.404108 5.144606 13 6 0 -0.084088 9.167661 4.204842 14 6 0 -1.387652 8.322018 4.372605 15 6 0 -1.376624 7.099754 3.447388 16 6 0 -1.519682 7.874237 5.800090 17 6 0 -2.201415 7.296723 8.061961 18 6 0 -0.888169 7.035721 7.764635 19 6 0 3.016085 4.736450 11.211060 20 6 0 0.111761 6.450623 8.664183 21 6 0 -0.089857 6.417303 10.052425 22 6 0 0.857268 5.852847 10.892012 23 6 0 2.034526 5.316017 10.349380 24 6 0 2.251849 5.351029 8.964599 25 6 0 1.295145 5.914793 8.134203 26 6 0 0.062858 9.644519 2.768860 27 6 0 1.203650 9.323510 2.033388 28 6 0 1.350571 9.800495 0.738770 29 6 0 0.394178 10.599687 0.128429 30 6 0 -0.749345 10.926287 0.851621 31 6 0 -0.894016 10.448219 2.145031 32 1 0 4.024366 11.736135 5.972243 33 1 0 0.792778 12.501749 3.462263 34 1 0 0.850017 7.941964 5.352327 35 1 0 -2.242497 8.956743 4.125403 36 1 0 -2.739547 7.104417 8.979631 37 1 0 -0.985677 6.851867 10.484658 38 1 0 0.697487 5.832411 11.965096 39 1 0 3.163814 4.934637 8.549073 40 1 0 1.454557 5.937043 7.061517 41 1 0 1.972609 8.706131 2.481041 42 1 0 0.543387 10.955661 -0.885226 43 1 0 -1.529823 11.547838 0.425537 44 1 0 -0.974928 11.057088 4.874121 45 1 0 -0.276425 10.078953 6.177754 46 1 0 -0.498367 6.482903 3.651090 47 1 0 -2.273726 6.494757 3.601389 48 1 0 -1.346470 7.412748 2.400485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893172 0.000000 3 F 8.733755 5.428514 0.000000 4 O 4.621972 4.241504 4.796037 0.000000 5 N 5.414236 3.858015 5.491369 2.827887 0.000000 6 N 5.918011 5.159204 6.045151 3.047643 1.349147 7 N 7.604134 5.268397 5.338109 4.416651 2.190415 8 N 2.553793 5.229308 7.394457 2.726992 4.351596 9 N 9.344848 12.619545 13.023512 8.918715 10.074145 10 C 7.198488 5.800250 5.912989 3.990544 2.080815 11 C 6.558985 3.965868 5.037101 3.753441 1.344738 12 C 4.052461 3.005772 5.794385 2.422954 1.442429 13 C 4.016675 2.878497 4.879949 1.405044 2.474880 14 C 2.853987 2.985704 5.900310 2.441658 3.831611 15 C 3.744810 3.802978 5.648879 2.946835 5.025150 16 C 1.735287 4.200177 7.172782 2.922452 4.250536 17 C 1.714939 6.302309 9.520371 4.940261 5.874746 18 C 2.541740 6.310402 8.754520 4.026003 5.293379 19 C 8.184113 11.505262 12.134482 7.885883 9.077396 20 C 3.979965 7.583805 9.424296 4.683525 5.988104 21 C 4.700463 8.667755 10.762976 5.996103 6.959901 22 C 6.075074 9.888243 11.539805 6.874517 7.862359 23 C 6.759603 10.151819 11.112237 6.676460 7.915875 24 C 6.290312 9.249870 9.821257 5.529384 7.076762 25 C 4.973013 7.936107 8.907051 4.400209 6.065578 26 C 5.254814 2.375975 3.627872 2.357673 2.958185 27 C 6.423558 3.626432 2.351183 2.647273 3.572671 28 C 7.602498 4.082148 1.346378 4.033711 4.571774 29 C 7.848461 3.620339 2.355936 4.946552 5.045831 30 C 6.926591 2.346916 3.614131 4.796957 4.628482 31 C 5.593942 1.355652 4.073115 3.684536 3.622257 32 H 7.993297 6.874452 6.524144 4.708072 3.122816 33 H 6.729175 3.345727 4.853807 4.246175 2.133525 34 H 4.077085 4.769214 5.746981 0.978850 3.236704 35 H 2.858964 2.265112 6.244414 3.361210 4.105456 36 H 2.451050 7.214455 10.600105 6.001615 6.793128 37 H 4.426899 8.677700 11.295099 6.499812 7.202973 38 H 6.776661 10.749608 12.580367 7.893299 8.701924 39 H 7.115661 9.692838 9.658101 5.724984 7.417032 40 H 4.911203 7.321498 7.914962 3.567292 5.593111 41 H 6.561669 4.514848 2.592999 2.248546 3.694381 42 H 8.887282 4.508544 2.599758 5.991414 6.008510 43 H 7.368514 2.559789 4.514131 5.766997 5.365265 44 H 4.108701 2.313052 6.128132 3.364917 2.072395 45 H 3.472749 3.844694 6.735620 2.717706 2.046491 46 H 4.221845 4.646603 5.538223 2.604086 5.144198 47 H 3.518549 4.379304 6.626879 3.933269 5.938441 48 H 4.646069 3.475184 4.927562 3.337889 5.216113 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428685 6.389685 0.000000 9 N 9.081746 11.159626 7.616889 0.000000 10 C 1.321598 1.358164 5.709053 9.847551 0.000000 11 C 2.203397 1.322046 5.621579 11.239030 2.086615 12 C 2.430501 3.595007 3.343636 9.958969 3.466766 13 C 3.268432 4.342376 2.936233 9.932566 4.233656 14 C 4.599306 5.839093 2.466974 10.019208 5.691045 15 C 5.704435 6.833319 3.156327 10.327280 6.707231 16 C 4.710483 6.397722 1.304289 8.879951 5.968042 17 C 5.996150 8.001304 2.305012 7.760185 7.316616 18 C 5.206883 7.320631 1.376171 6.856120 6.511094 19 C 8.152269 10.289636 6.471215 1.163350 9.004968 20 C 5.574369 7.804127 2.454857 5.389467 6.796851 21 C 6.461367 8.718348 3.724409 4.831537 7.647348 22 C 7.174235 9.428696 4.867729 3.509044 8.249725 23 C 7.105870 9.309521 5.075062 2.592283 8.080161 24 C 6.307380 8.456562 4.238822 3.509302 7.275995 25 C 5.491250 7.665149 2.858262 4.832204 6.594104 26 C 3.957181 4.230309 4.394357 11.253171 4.541226 27 C 4.285918 4.257650 5.157057 11.402373 4.592343 28 C 5.350026 4.781143 6.511979 12.711331 5.402311 29 C 6.050671 5.253963 7.185977 13.809652 6.094380 30 C 5.822843 5.227410 6.663072 13.695300 6.055148 31 C 4.845990 4.735310 5.331352 12.482857 5.328960 32 H 2.100625 2.150666 6.334739 9.547829 1.081667 33 H 3.230929 2.150416 6.103825 12.181896 3.146738 34 H 3.243112 4.991776 1.871850 8.084175 4.357734 35 H 5.084457 6.085140 3.317764 10.924886 6.118959 36 H 6.860078 8.892979 3.349006 7.722100 8.169898 37 H 6.823492 9.041539 4.066003 5.637485 8.039292 38 H 7.994581 10.235009 5.828120 3.490094 9.041244 39 H 6.579983 8.606327 4.881069 3.490951 7.420882 40 H 5.109766 7.162033 2.511453 5.648263 6.180105 41 H 4.072186 4.329046 4.902324 10.586739 4.387534 42 H 6.987814 5.959490 8.262294 14.807526 6.901805 43 H 6.627958 5.917288 7.425743 14.614049 6.839225 44 H 3.262679 3.967536 4.052631 10.891571 4.125050 45 H 2.527357 4.201095 2.745523 9.134499 3.762620 46 H 5.591148 6.853130 2.959125 9.580186 6.575814 47 H 6.617722 7.836889 3.472847 10.541526 7.685003 48 H 6.028957 6.810026 4.157515 11.270936 6.880141 11 12 13 14 15 11 C 0.000000 12 C 2.515770 0.000000 13 C 3.324621 1.554222 0.000000 14 C 4.741729 2.544915 1.562861 0.000000 15 C 5.811139 3.913760 2.553551 1.532996 0.000000 16 C 5.413852 2.953154 2.505731 1.501884 2.481028 17 C 7.162725 4.732635 4.781302 3.914689 4.691840 18 C 6.619507 4.331706 4.226563 3.661955 4.345264 19 C 10.280823 8.883316 8.850638 8.888963 9.227985 20 C 7.321064 5.299351 5.225550 4.916097 5.463664 21 C 8.295329 6.323313 6.462100 6.129647 6.763729 22 C 9.166614 7.399333 7.522791 7.323875 7.871943 23 C 9.169384 7.597787 7.555067 7.514598 7.902858 24 C 8.297986 6.772613 6.532883 6.569563 6.831067 25 C 7.331699 5.582484 5.284251 5.209775 5.523470 26 C 3.187088 2.502825 1.520208 2.534756 3.001390 27 C 3.557524 3.558764 2.529382 3.631772 3.688130 28 C 4.185423 4.691576 3.804258 4.784194 4.697680 29 C 4.494119 5.048805 4.347020 5.135730 5.138167 30 C 4.200496 4.366723 3.844402 4.425718 4.666244 31 C 3.551860 3.092123 2.557076 3.118733 3.625088 32 H 3.131246 4.454038 5.157535 6.595830 7.552590 33 H 1.080664 2.847596 3.526537 4.801369 5.821346 34 H 4.364763 2.663513 1.921355 2.472136 3.048941 35 H 4.863019 2.745062 2.170144 1.093044 2.158205 36 H 8.081079 5.685931 5.840123 4.953268 5.697657 37 H 8.534801 6.468555 6.753655 6.299216 7.052479 38 H 9.998030 8.253993 8.482706 8.257837 8.857734 39 H 8.554709 7.242254 6.880385 7.045075 7.164531 40 H 6.798233 5.117235 4.578745 4.582194 4.735970 41 H 3.863784 3.802594 2.722959 3.875166 3.838182 42 H 5.318121 6.093951 5.431341 6.189489 6.109501 43 H 4.863863 5.049450 4.694523 5.099556 5.379638 44 H 2.727859 1.090508 2.193505 2.811132 4.225804 45 H 3.309892 1.091115 2.181703 2.753218 4.188193 46 H 5.988428 4.210901 2.772398 2.166508 1.092399 47 H 6.772870 4.711506 3.507575 2.172276 1.092945 48 H 5.768976 4.233586 2.815853 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726415 6.610153 5.692775 0.000000 20 C 3.590448 2.535615 1.466761 4.226117 0.000000 21 C 4.716928 3.032162 2.500745 3.716797 1.403202 22 C 5.971899 4.410160 3.771767 2.451249 2.424116 23 C 6.314501 5.205639 4.263852 1.428932 2.797185 24 C 5.532191 4.942878 3.760028 2.451194 2.424733 25 C 4.148585 3.760436 2.481918 3.717147 1.402993 26 C 3.850544 6.217395 5.715597 10.202031 6.705088 27 C 4.868776 7.214293 6.515894 10.419007 7.308430 28 C 6.129093 8.515551 7.875196 11.751057 8.693013 29 C 6.577133 8.977060 8.523961 12.809241 9.494925 30 C 5.864791 8.201905 7.933823 12.641618 9.044844 31 C 4.514012 6.830175 6.574582 11.406406 7.713087 32 H 6.758725 7.926895 7.031327 8.800991 7.105748 33 H 5.676862 7.564040 7.156357 11.193159 8.008737 34 H 2.412582 4.131548 3.108343 7.020821 3.706415 35 H 2.121051 4.272452 4.332268 9.781109 5.694181 36 H 3.491443 1.081058 2.215521 6.611644 2.942263 37 H 4.824477 2.746885 2.727972 4.584403 2.163214 38 H 6.862375 5.077628 4.648240 2.673125 3.409001 39 H 6.175216 5.882382 4.631248 2.673439 3.409764 40 H 3.766963 4.026878 2.681386 4.593311 2.152999 41 H 4.889196 7.110245 6.236240 9.646784 6.839687 42 H 7.644925 10.048578 9.603925 13.824361 10.567539 43 H 6.510090 8.765728 8.639056 13.542075 9.826073 44 H 3.359273 5.080053 4.953180 9.799768 6.063414 45 H 2.559119 3.872548 3.486213 8.044696 4.415631 46 H 2.756283 4.797755 4.168790 8.517900 5.050189 47 H 2.702931 4.532668 4.420977 9.432966 5.596820 48 H 3.435155 5.726841 5.396879 10.189244 6.502772 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411227 1.403059 0.000000 24 C 2.793545 2.431378 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967972 8.999638 8.949173 7.849390 6.649533 27 C 8.626944 9.520542 9.268553 8.057357 6.989110 28 C 10.013241 10.904843 10.627425 9.395441 8.354291 29 C 10.780183 11.772921 11.622209 10.444005 9.319463 30 C 10.267457 11.363558 11.376840 10.291310 9.073643 31 C 8.911894 10.034647 10.110747 9.076581 7.823973 32 H 7.865412 8.297453 8.021017 7.270873 6.783122 33 H 9.012755 9.970618 10.030406 9.139878 8.091191 34 H 5.029800 5.920522 5.767946 4.661179 3.470792 35 H 6.797957 8.064101 8.383657 7.524502 6.151329 36 H 2.940045 4.261538 5.278860 5.290428 4.290535 37 H 1.085433 2.135516 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878755 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144950 1.084695 41 H 8.174250 8.951517 8.567816 7.305560 6.341038 42 H 11.858749 12.839026 12.658809 11.460794 10.359806 43 H 11.003312 12.152294 12.248382 11.207902 9.956665 44 H 7.008980 8.164318 8.484997 7.726785 6.498043 45 H 5.334376 6.431910 6.740069 6.042511 4.861867 46 H 6.414693 7.393624 7.255637 6.089188 4.861865 47 H 6.811106 7.960425 8.092333 7.110061 5.798241 48 H 7.818068 8.910432 8.888889 7.764417 6.488260 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507274 5.412188 6.187498 6.972800 7.047335 33 H 3.029414 3.508804 3.876251 3.858909 3.416968 34 H 3.192587 3.612351 4.998960 5.878808 5.632095 35 H 2.761867 4.048083 5.009125 5.062323 4.101981 36 H 7.271814 8.289962 9.586954 10.019028 9.199573 37 H 8.272356 9.073375 10.446760 11.099623 10.461938 38 H 9.975254 10.539583 11.924874 12.764232 12.310574 39 H 8.075258 8.096827 9.378980 10.520025 10.510159 40 H 5.840300 6.067387 7.410412 8.422135 8.265140 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413271 3.873590 3.383488 2.165421 1.084906 44 H 2.739429 3.977594 4.907962 4.960369 4.030942 45 H 3.453173 4.465097 5.683942 6.108617 5.413808 46 H 3.330033 3.685494 4.786083 5.491237 5.257725 47 H 4.009206 4.748959 5.679614 6.002467 5.433546 48 H 2.665091 3.207629 3.966946 4.283535 3.885935 31 32 33 34 35 31 C 0.000000 32 H 6.363707 0.000000 33 H 2.966034 4.162850 0.000000 34 H 4.428286 4.985632 4.936319 0.000000 35 H 2.822193 7.099958 4.713778 3.478327 0.000000 36 H 7.829352 8.731994 8.488218 5.171440 5.219359 37 H 9.082485 8.325774 9.186843 5.558679 6.815440 38 H 10.966871 9.046347 10.806818 6.942781 8.936764 39 H 9.374291 7.324001 9.421180 4.961538 8.060670 40 H 7.073778 6.435830 7.515845 2.703055 5.604245 41 H 3.371248 5.057581 4.094082 3.176232 4.531429 42 H 3.392062 7.729892 4.620958 6.934224 6.071509 43 H 2.137773 7.851779 3.940321 6.552803 4.572820 44 H 2.797356 5.163324 2.684244 3.641854 2.564909 45 H 4.096417 4.613599 3.793023 2.552827 3.055640 46 H 4.260104 7.310220 6.158670 2.615570 3.063796 47 H 4.433333 8.529886 6.745869 3.862378 2.517329 48 H 3.079620 7.764986 5.621537 3.717256 2.482363 36 37 38 39 40 36 H 0.000000 37 H 2.324854 0.000000 38 H 4.726965 2.462525 0.000000 39 H 6.304205 4.963924 4.307898 0.000000 40 H 4.757355 4.302272 4.962781 2.477742 0.000000 41 H 8.185449 8.731989 9.991572 7.243214 5.377451 42 H 11.087161 12.184147 13.834820 11.494580 9.442853 43 H 9.714935 11.114592 13.068606 11.478524 9.188241 44 H 5.965962 7.011571 8.965275 8.253416 6.074698 45 H 4.771305 5.428310 7.243960 6.627397 4.575233 46 H 5.813993 6.860850 8.424720 6.308640 3.967731 47 H 5.432694 7.011847 8.900473 7.515344 5.116993 48 H 6.732080 8.111634 9.907422 8.018032 5.634596 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523287 0.000000 44 H 4.465624 5.956983 4.509839 0.000000 45 H 4.539657 7.164244 6.067671 1.773165 0.000000 46 H 3.523845 6.455151 6.092755 4.758790 4.400553 47 H 4.916982 6.925713 6.014404 4.911373 4.844928 48 H 3.563090 5.188419 4.586176 4.420196 4.745672 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327059 0.0737501 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8660706110 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8116641307 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= 0.000007 0.000004 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 554. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2770 368. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 554. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2391 71. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000003000 -0.000001960 2 9 -0.000000733 -0.000001521 -0.000000925 3 9 0.000001917 0.000002668 0.000001417 4 8 0.000000639 0.000000803 0.000000408 5 7 -0.000002028 0.000000552 0.000000715 6 7 -0.000002410 0.000001549 0.000001390 7 7 -0.000002976 0.000002163 0.000002170 8 7 0.000000618 -0.000000928 -0.000000574 9 7 0.000000170 0.000001968 0.000001271 10 6 -0.000002501 0.000002275 0.000001771 11 6 -0.000002284 0.000001212 0.000000878 12 6 -0.000001437 -0.000000283 0.000000131 13 6 0.000000094 -0.000000163 -0.000000057 14 6 0.000000662 -0.000001289 -0.000000951 15 6 0.000002341 -0.000001301 -0.000001229 16 6 0.000000283 -0.000001506 -0.000001083 17 6 -0.000000249 -0.000002602 -0.000001481 18 6 -0.000000051 -0.000001360 -0.000000997 19 6 0.000000070 0.000001380 0.000000869 20 6 0.000000028 -0.000000685 -0.000000490 21 6 -0.000000656 -0.000001113 -0.000000428 22 6 -0.000000861 -0.000000280 -0.000000088 23 6 0.000000175 0.000000683 0.000000356 24 6 0.000000831 0.000001082 0.000000507 25 6 0.000000777 0.000000434 0.000000137 26 6 0.000000620 0.000000145 0.000000083 27 6 0.000001018 0.000001280 0.000000692 28 6 0.000001750 0.000001557 0.000000493 29 6 0.000001028 0.000000824 0.000000493 30 6 0.000000384 -0.000000201 -0.000000291 31 6 0.000000446 -0.000000519 -0.000000447 32 1 -0.000003012 0.000003023 0.000002516 33 1 -0.000002325 0.000000640 0.000000842 34 1 0.000000488 0.000000538 0.000000081 35 1 0.000000369 -0.000002042 -0.000001277 36 1 -0.000000741 -0.000003119 -0.000001903 37 1 -0.000001304 -0.000001889 -0.000000970 38 1 -0.000001239 -0.000000685 -0.000000209 39 1 0.000001390 0.000001935 0.000000960 40 1 0.000001340 0.000000696 0.000000222 41 1 0.000001497 0.000001809 0.000000933 42 1 0.000001376 0.000001137 0.000000477 43 1 0.000000182 -0.000000818 -0.000000562 44 1 -0.000001736 -0.000001018 -0.000000273 45 1 -0.000001725 -0.000000752 -0.000000092 46 1 0.000002680 -0.000000429 -0.000000762 47 1 0.000002724 -0.000001898 -0.000001697 48 1 0.000002583 -0.000000952 -0.000001066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003119 RMS 0.000001348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000253 RMS 0.000000056 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= 8.64D-12 DEPred=-2.12D-11 R=-4.08D-01 Trust test=-4.08D-01 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-3.54953745D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.39759558D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001564 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 -0.00000 0.00000 -0.00000 -0.00000 3.27922 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R4 2.54429 -0.00000 0.00000 -0.00000 -0.00000 2.54428 R5 2.65515 -0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.84976 -0.00000 0.00000 -0.00000 -0.00000 1.84976 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54119 0.00000 0.00000 0.00000 0.00000 2.54119 R9 2.72580 -0.00000 0.00000 -0.00000 -0.00000 2.72580 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49830 0.00000 0.00000 0.00000 0.00000 2.49830 R13 2.46475 0.00000 0.00000 0.00000 0.00000 2.46475 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 -0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70029 0.00000 0.00000 0.00000 0.00000 2.70029 R33 2.65167 0.00000 0.00000 0.00000 0.00000 2.65167 R34 2.65127 0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65140 0.00000 0.00000 0.00000 0.00000 2.65140 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64971 0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 -0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 0.00000 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 1.56443 -0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85047 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.03241 D103 0.00100 -0.00000 0.00000 0.00000 0.00000 0.00100 D104 3.13693 0.00000 0.00000 0.00000 0.00000 3.13693 D105 -0.02773 -0.00000 0.00000 0.00000 0.00000 -0.02773 D106 3.10240 0.00000 0.00000 0.00000 0.00000 3.10241 D107 -3.13141 -0.00000 0.00000 -0.00000 -0.00000 -3.13142 D108 -0.00128 0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.13922 0.00000 0.00000 0.00000 0.00000 3.13922 D110 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D111 0.00334 0.00000 0.00000 0.00000 0.00000 0.00334 D112 -3.13584 -0.00000 0.00000 -0.00000 -0.00000 -3.13584 D113 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D114 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D115 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D116 3.14016 0.00000 0.00000 0.00000 0.00000 3.14016 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D120 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13078 0.00000 0.00000 0.00000 0.00000 3.13079 D122 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-7.692028D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995443 7.984299 6.706314 2 9 0 -2.014306 10.796741 2.824209 3 9 0 2.463726 9.476347 0.054270 4 8 0 1.049212 8.394200 4.507366 5 7 0 1.083039 11.160033 5.095515 6 7 0 2.108686 10.875574 5.924567 7 7 0 2.700879 12.490028 4.453938 8 7 0 -0.529431 7.361502 6.476603 9 7 0 3.814991 4.264238 11.912592 10 6 0 3.051103 11.699979 5.501686 11 6 0 1.454087 12.114981 4.224471 12 6 0 -0.144470 10.404113 5.144605 13 6 0 -0.084093 9.167665 4.204840 14 6 0 -1.387656 8.322022 4.372604 15 6 0 -1.376630 7.099758 3.447387 16 6 0 -1.519683 7.874241 5.800090 17 6 0 -2.201415 7.296719 8.061958 18 6 0 -0.888168 7.035722 7.764633 19 6 0 3.016091 4.736460 11.211058 20 6 0 0.111764 6.450626 8.664181 21 6 0 -0.089862 6.417290 10.052422 22 6 0 0.857264 5.852837 10.892009 23 6 0 2.034532 5.316025 10.349377 24 6 0 2.251861 5.351052 8.964598 25 6 0 1.295156 5.914814 8.134202 26 6 0 0.062854 9.644522 2.768857 27 6 0 1.203642 9.323507 2.033384 28 6 0 1.350562 9.800487 0.738764 29 6 0 0.394171 10.599680 0.128423 30 6 0 -0.749350 10.926287 0.851616 31 6 0 -0.894020 10.448223 2.145028 32 1 0 4.024359 11.736123 5.972290 33 1 0 0.792817 12.501724 3.462247 34 1 0 0.850013 7.941970 5.352324 35 1 0 -2.242501 8.956747 4.125404 36 1 0 -2.739548 7.104411 8.979628 37 1 0 -0.985690 6.851840 10.484654 38 1 0 0.697477 5.832389 11.965092 39 1 0 3.163833 4.934674 8.549073 40 1 0 1.454573 5.937075 7.061517 41 1 0 1.972600 8.706126 2.481037 42 1 0 0.543379 10.955650 -0.885234 43 1 0 -1.529827 11.547839 0.425531 44 1 0 -0.974924 11.057098 4.874117 45 1 0 -0.276433 10.078956 6.177751 46 1 0 -0.498373 6.482907 3.651087 47 1 0 -2.273732 6.494762 3.601390 48 1 0 -1.346478 7.412752 2.400484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893179 0.000000 3 F 8.733752 5.428514 0.000000 4 O 4.621972 4.241505 4.796035 0.000000 5 N 5.414238 3.858025 5.491379 2.827878 0.000000 6 N 5.918001 5.159215 6.045186 3.047648 1.349147 7 N 7.604135 5.268416 5.338126 4.416635 2.190415 8 N 2.553793 5.229312 7.394452 2.726990 4.351586 9 N 9.344848 12.619548 13.023509 8.918716 10.074129 10 C 7.198481 5.800266 5.913026 3.990540 2.080816 11 C 6.558994 3.965884 5.037096 3.753420 1.344738 12 C 4.052466 3.005774 5.794389 2.422953 1.442429 13 C 4.016676 2.878498 4.879948 1.405044 2.474879 14 C 2.853986 2.985708 5.900306 2.441659 3.831610 15 C 3.744806 3.802981 5.648872 2.946837 5.025149 16 C 1.735287 4.200182 7.172778 2.922451 4.250531 17 C 1.714940 6.302316 9.520367 4.940261 5.874744 18 C 2.541740 6.310407 8.754515 4.026002 5.293371 19 C 8.184114 11.505266 12.134478 7.885884 9.077381 20 C 3.979966 7.583809 9.424292 4.683525 5.988093 21 C 4.700463 8.667764 10.762977 5.996108 6.959901 22 C 6.075074 9.888250 11.539806 6.874521 7.862356 23 C 6.759603 10.151822 11.112233 6.676460 7.915860 24 C 6.290313 9.249870 9.821246 5.529379 7.076737 25 C 4.973014 7.936106 8.907040 4.400203 6.065553 26 C 5.254815 2.375976 3.627872 2.357673 2.958190 27 C 6.423556 3.626433 2.351183 2.647271 3.572677 28 C 7.602496 4.082149 1.346378 4.033710 4.571784 29 C 7.848462 3.620339 2.355936 4.946551 5.045844 30 C 6.926594 2.346916 3.614131 4.796956 4.628495 31 C 5.593946 1.355652 4.073115 3.684536 3.622266 32 H 7.993285 6.874469 6.524195 4.708073 3.122816 33 H 6.729191 3.345743 4.853776 4.246147 2.133525 34 H 4.077084 4.769215 5.746978 0.978850 3.236692 35 H 2.858964 2.265118 6.244413 3.361210 4.105459 36 H 2.451049 7.214462 10.600101 6.001616 6.793127 37 H 4.426897 8.677713 11.295105 6.499821 7.202983 38 H 6.776660 10.749618 12.580371 7.893306 8.701927 39 H 7.115663 9.692834 9.658086 5.724975 7.416998 40 H 4.911205 7.321493 7.914944 3.567278 5.593075 41 H 6.561665 4.514848 2.592999 2.248544 3.694384 42 H 8.887282 4.508544 2.599758 5.991412 6.008524 43 H 7.368520 2.559790 4.514131 5.766997 5.365279 44 H 4.108715 2.313055 6.128133 3.364916 2.072395 45 H 3.472748 3.844693 6.735624 2.717706 2.046491 46 H 4.221842 4.646606 5.538214 2.604089 5.144195 47 H 3.518542 4.379308 6.626871 3.933271 5.938440 48 H 4.646065 3.475186 4.927555 3.337892 5.216115 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428669 6.389668 0.000000 9 N 9.081722 11.159587 7.616890 0.000000 10 C 1.321598 1.358164 5.709034 9.847511 0.000000 11 C 2.203397 1.322046 5.621566 11.239005 2.086615 12 C 2.430500 3.595007 3.343635 9.958968 3.466765 13 C 3.268439 4.342374 2.936232 9.932567 4.233660 14 C 4.599307 5.839093 2.466974 10.019209 5.691045 15 C 5.704440 6.833318 3.156328 10.327284 6.707235 16 C 4.710473 6.397715 1.304290 8.879952 5.968032 17 C 5.996134 8.001298 2.305012 7.760185 7.316601 18 C 5.206864 7.320615 1.376171 6.856121 6.511073 19 C 8.152244 10.289599 6.471216 1.163350 9.004929 20 C 5.574347 7.804104 2.454857 5.389467 6.796822 21 C 6.461354 8.718337 3.724411 4.831537 7.647330 22 C 7.174219 9.428678 4.867730 3.509043 8.249702 23 C 7.105845 9.309487 5.075063 2.592283 8.080124 24 C 6.307347 8.456515 4.238822 3.509303 7.275948 25 C 5.491216 7.665105 2.858261 4.832204 6.594060 26 C 3.957199 4.230316 4.394356 11.253171 4.541243 27 C 4.285945 4.257658 5.157054 11.402372 4.592368 28 C 5.350058 4.781161 6.511975 12.711329 5.402345 29 C 6.050700 5.253989 7.185975 13.809651 6.094416 30 C 5.822866 5.227436 6.663072 13.695301 6.055178 31 C 4.846008 4.735328 5.331353 12.482859 5.328981 32 H 2.100625 2.150666 6.334718 9.547779 1.081667 33 H 3.230928 2.150416 6.103816 12.181873 3.146738 34 H 3.243108 4.991756 1.871847 8.084177 4.357721 35 H 5.084458 6.085147 3.317763 10.924886 6.118964 36 H 6.860061 8.892974 3.349006 7.722101 8.169882 37 H 6.823487 9.041542 4.066005 5.637484 8.039286 38 H 7.994571 10.234999 5.828121 3.490093 9.041227 39 H 6.579944 8.606267 4.881068 3.490952 7.420824 40 H 5.109725 7.161979 2.511452 5.648263 6.180052 41 H 4.072213 4.329046 4.902318 10.586737 4.387555 42 H 6.987846 5.959520 8.262292 14.807524 6.901844 43 H 6.627980 5.917319 7.425745 14.614051 6.839255 44 H 3.262675 3.967539 4.052636 10.891573 4.125049 45 H 2.527349 4.201094 2.745519 9.134500 3.762615 46 H 5.591153 6.853123 2.959127 9.580191 6.575815 47 H 6.617723 7.836888 3.472848 10.541530 7.685003 48 H 6.028968 6.810030 4.157516 11.270940 6.880151 11 12 13 14 15 11 C 0.000000 12 C 2.515771 0.000000 13 C 3.324614 1.554222 0.000000 14 C 4.741728 2.544916 1.562861 0.000000 15 C 5.811135 3.913761 2.553552 1.532997 0.000000 16 C 5.413849 2.953155 2.505731 1.501884 2.481028 17 C 7.162727 4.732639 4.781303 3.914689 4.691837 18 C 6.619500 4.331707 4.226564 3.661955 4.345263 19 C 10.280799 8.883315 8.850639 8.888965 9.227988 20 C 7.321050 5.299351 5.225551 4.916097 5.463665 21 C 8.295328 6.323322 6.462105 6.129649 6.763728 22 C 9.166608 7.399340 7.522796 7.323877 7.871943 23 C 9.169362 7.597785 7.555067 7.514599 7.902860 24 C 8.297950 6.772604 6.532879 6.569563 6.831072 25 C 7.331666 5.582474 5.284246 5.209774 5.523474 26 C 3.187085 2.502826 1.520208 2.534756 3.001390 27 C 3.557516 3.558766 2.529381 3.631769 3.688125 28 C 4.185422 4.691580 3.804258 4.784192 4.697675 29 C 4.494127 5.048808 4.347020 5.135728 5.138162 30 C 4.200510 4.366726 3.844402 4.425718 4.666243 31 C 3.551869 3.092125 2.557076 3.118735 3.625089 32 H 3.131246 4.454038 5.157541 6.595831 7.552596 33 H 1.080664 2.847597 3.526523 4.801366 5.821336 34 H 4.364743 2.663511 1.921354 2.472135 3.048942 35 H 4.863026 2.745063 2.170144 1.093044 2.158205 36 H 8.081083 5.685935 5.840125 4.953267 5.697654 37 H 8.534814 6.468571 6.753664 6.299219 7.052476 38 H 9.998031 8.254003 8.482713 8.257840 8.857733 39 H 8.554661 7.242240 6.880378 7.045074 7.164538 40 H 6.798188 5.117218 4.578734 4.582193 4.735977 41 H 3.863769 3.802596 2.722958 3.875162 3.838176 42 H 5.318132 6.093955 5.431341 6.189487 6.109496 43 H 4.863882 5.049454 4.694524 5.099558 5.379638 44 H 2.727866 1.090508 2.193506 2.811139 4.225810 45 H 3.309894 1.091115 2.181702 2.753214 4.188191 46 H 5.988417 4.210903 2.772399 2.166508 1.092399 47 H 6.772868 4.711507 3.507575 2.172276 1.092945 48 H 5.768974 4.233587 2.815855 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726415 6.610153 5.692775 0.000000 20 C 3.590448 2.535615 1.466761 4.226117 0.000000 21 C 4.716929 3.032160 2.500745 3.716796 1.403202 22 C 5.971900 4.410159 3.771767 2.451249 2.424116 23 C 6.314502 5.205639 4.263852 1.428932 2.797185 24 C 5.532191 4.942879 3.760028 2.451194 2.424734 25 C 4.148585 3.760438 2.481919 3.717147 1.402993 26 C 3.850544 6.217396 5.715597 10.202031 6.705088 27 C 4.868773 7.214291 6.515892 10.419005 7.308427 28 C 6.129091 8.515549 7.875194 11.751055 8.693010 29 C 6.577132 8.977060 8.523960 12.809240 9.494923 30 C 5.864792 8.201908 7.933824 12.641619 9.044845 31 C 4.514014 6.830178 6.574585 11.406407 7.713089 32 H 6.758713 7.926872 7.031300 8.800942 7.105713 33 H 5.676862 7.564050 7.156355 11.193138 8.008729 34 H 2.412580 4.131547 3.108342 7.020822 3.706415 35 H 2.121051 4.272452 4.332268 9.781110 5.694181 36 H 3.491442 1.081058 2.215522 6.611645 2.942264 37 H 4.824478 2.746881 2.727973 4.584403 2.163214 38 H 6.862376 5.077626 4.648240 2.673125 3.409001 39 H 6.175216 5.882383 4.631249 2.673440 3.409764 40 H 3.766963 4.026881 2.681387 4.593311 2.152999 41 H 4.889191 7.110240 6.236235 9.646781 6.839683 42 H 7.644924 10.048578 9.603924 13.824359 10.567538 43 H 6.510093 8.765733 8.639059 13.542077 9.826075 44 H 3.359281 5.080065 4.953188 9.799770 6.063419 45 H 2.559115 3.872549 3.486213 8.044697 4.415632 46 H 2.756284 4.797753 4.168789 8.517904 5.050190 47 H 2.702931 4.532663 4.420975 9.432969 5.596820 48 H 3.435155 5.726838 5.396878 10.189247 6.502773 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967977 8.999642 8.949173 7.849385 6.649527 27 C 8.626947 9.520544 9.268551 8.057350 6.989102 28 C 10.013245 10.904846 10.627422 9.395433 8.354282 29 C 10.780187 11.772925 11.622208 10.443998 9.319455 30 C 10.267463 11.363564 11.376840 10.291306 9.073638 31 C 8.911901 10.034652 10.110748 9.076578 7.823970 32 H 7.865385 8.297420 8.020971 7.270817 6.783071 33 H 9.012761 9.970617 10.030389 9.139846 8.091161 34 H 5.029804 5.920526 5.767947 4.661175 3.470786 35 H 6.797958 8.064102 8.383657 7.524502 6.151328 36 H 2.940043 4.261536 5.278861 5.290431 4.290538 37 H 1.085433 2.135515 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144949 1.084694 41 H 8.174251 8.951518 8.567812 7.305550 6.341027 42 H 11.858753 12.839029 12.658807 11.460786 10.359798 43 H 11.003320 12.152300 12.248383 11.207899 9.956661 44 H 7.008993 8.164329 8.485000 7.726780 6.498038 45 H 5.334386 6.431918 6.740069 6.042504 4.861859 46 H 6.414692 7.393625 7.255640 6.089194 4.861871 47 H 6.811101 7.960422 8.092335 7.110068 5.798248 48 H 7.818067 8.910432 8.888892 7.764422 6.488264 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507295 5.412222 6.187542 6.972844 7.047371 33 H 3.029395 3.508773 3.876225 3.858895 3.416968 34 H 3.192586 3.612349 4.998957 5.878806 5.632094 35 H 2.761868 4.048082 5.009125 5.062324 4.101984 36 H 7.271815 8.289960 9.586953 10.019028 9.199576 37 H 8.272365 9.073382 10.446768 11.099632 10.461949 38 H 9.975261 10.539588 11.924880 12.764239 12.310582 39 H 8.075249 8.096815 9.378967 10.520013 10.510151 40 H 5.840289 6.067372 7.410397 8.422122 8.265130 41 H 2.147221 1.082981 2.149436 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383488 2.165420 1.084906 44 H 2.739429 3.977594 4.907963 4.960370 4.030944 45 H 3.453173 4.465099 5.683946 6.108620 5.413809 46 H 3.330033 3.685489 4.786077 5.491232 5.257723 47 H 4.009206 4.748955 5.679609 6.002463 5.433545 48 H 2.665092 3.207625 3.966940 4.283530 3.885934 31 32 33 34 35 31 C 0.000000 32 H 6.363731 0.000000 33 H 2.966032 4.162851 0.000000 34 H 4.428285 4.985622 4.936296 0.000000 35 H 2.822197 7.099962 4.713788 3.478326 0.000000 36 H 7.829356 8.731969 8.488232 5.171439 5.219358 37 H 9.082496 8.325757 9.186864 5.558686 6.815443 38 H 10.966880 9.046319 10.806826 6.942787 8.936766 39 H 9.374284 7.323935 9.421134 4.961532 8.060668 40 H 7.073770 6.435773 7.515802 2.703042 5.604243 41 H 3.371248 5.057612 4.094047 3.176228 4.531427 42 H 3.392061 7.729941 4.620947 6.934221 6.071510 43 H 2.137773 7.851814 3.940332 6.552803 4.572824 44 H 2.797357 5.163322 2.684256 3.641854 2.564917 45 H 4.096417 4.613592 3.793028 2.552826 3.055635 46 H 4.260104 7.310224 6.158652 2.615573 3.063796 47 H 4.433335 8.529888 6.745864 3.862378 2.517328 48 H 3.079621 7.765000 5.621526 3.717258 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324847 0.000000 38 H 4.726962 2.462525 0.000000 39 H 6.304208 4.963924 4.307898 0.000000 40 H 4.757360 4.302272 4.962781 2.477741 0.000000 41 H 8.185445 8.731995 9.991576 7.243200 5.377434 42 H 11.087161 12.184156 13.834826 11.494568 9.442840 43 H 9.714940 11.114605 13.068616 11.478516 9.188233 44 H 5.965974 7.011592 8.965290 8.253405 6.074686 45 H 4.771307 5.428326 7.243973 6.627385 4.575216 46 H 5.813990 6.860847 8.424720 6.308649 3.967740 47 H 5.432688 7.011838 8.900468 7.515355 5.117006 48 H 6.732076 8.111633 9.907422 8.018037 5.634602 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465624 5.956984 4.509841 0.000000 45 H 4.539659 7.164247 6.067673 1.773165 0.000000 46 H 3.523838 6.455145 6.092754 4.758795 4.400552 47 H 4.916977 6.925708 6.014405 4.911380 4.844924 48 H 3.563086 5.188413 4.586175 4.420201 4.745670 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327056 0.0737502 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8660741006 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8116676444 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= -0.000010 -0.000002 0.000004 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3114. 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 3.77D-15 for 3114. Iteration 1 A^-1*A deviation from orthogonality is 4.44D-15 for 2199 1152. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000186 -0.000003026 -0.000001860 2 9 -0.000000385 -0.000001631 -0.000000895 3 9 0.000002201 0.000002624 0.000001241 4 8 0.000000600 0.000000692 0.000000376 5 7 -0.000001987 0.000000777 0.000000823 6 7 -0.000002230 0.000001367 0.000001175 7 7 -0.000002727 0.000002166 0.000001662 8 7 0.000000329 -0.000000870 -0.000000699 9 7 0.000000131 0.000001959 0.000001227 10 6 -0.000002790 0.000002298 0.000002140 11 6 -0.000002548 0.000001109 0.000001376 12 6 -0.000001428 -0.000000422 -0.000000037 13 6 0.000000179 -0.000000116 -0.000000208 14 6 0.000000802 -0.000001274 -0.000000934 15 6 0.000002297 -0.000001063 -0.000001086 16 6 0.000000395 -0.000001698 -0.000001127 17 6 -0.000000450 -0.000002536 -0.000001589 18 6 0.000000055 -0.000001386 -0.000000821 19 6 -0.000000040 0.000001512 0.000000757 20 6 0.000000038 -0.000000676 -0.000000402 21 6 -0.000000698 -0.000001033 -0.000000573 22 6 -0.000000450 -0.000000483 -0.000000184 23 6 0.000000073 0.000000680 0.000000505 24 6 0.000000766 0.000001085 0.000000703 25 6 0.000000791 0.000000371 0.000000121 26 6 0.000000415 0.000000200 -0.000000027 27 6 0.000001231 0.000001271 0.000000549 28 6 0.000001353 0.000001568 0.000000867 29 6 0.000001168 0.000000888 0.000000274 30 6 0.000000478 -0.000000224 -0.000000193 31 6 0.000000058 -0.000000597 -0.000000299 32 1 -0.000002966 0.000003071 0.000002461 33 1 -0.000002266 0.000000724 0.000000881 34 1 0.000000602 0.000000395 0.000000258 35 1 0.000000351 -0.000001952 -0.000001363 36 1 -0.000000672 -0.000003152 -0.000001850 37 1 -0.000001303 -0.000001860 -0.000000970 38 1 -0.000001233 -0.000000662 -0.000000234 39 1 0.000001344 0.000001930 0.000000987 40 1 0.000001314 0.000000709 0.000000192 41 1 0.000001428 0.000001868 0.000000890 42 1 0.000001362 0.000001147 0.000000481 43 1 0.000000139 -0.000000815 -0.000000548 44 1 -0.000001882 -0.000001022 -0.000000383 45 1 -0.000001699 -0.000000570 -0.000000094 46 1 0.000002717 -0.000000431 -0.000000759 47 1 0.000002722 -0.000001949 -0.000001728 48 1 0.000002601 -0.000000962 -0.000001085 ------------------------------------------------------------------- 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 0.000000211 RMS 0.000000048 Search for a local minimum. Step number 144 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 144 DE= -2.00D-11 DEPred=-7.69D-12 R= 2.60D+00 Trust test= 2.60D+00 RLast= 6.01D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-3.61982783D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.39759526D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002267 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 0.00000 0.00000 0.00000 0.00000 3.27922 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R4 2.54428 0.00000 0.00000 0.00000 0.00000 2.54429 R5 2.65515 0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.84976 0.00000 0.00000 0.00000 0.00000 1.84976 R7 2.54952 -0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54119 -0.00000 0.00000 -0.00000 -0.00000 2.54119 R9 2.72580 0.00000 0.00000 -0.00000 -0.00000 2.72580 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49830 0.00000 0.00000 0.00000 0.00000 2.49830 R13 2.46475 -0.00000 0.00000 -0.00000 -0.00000 2.46475 R14 2.60059 0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19841 0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 -0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 -0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06555 0.00000 0.00000 -0.00000 -0.00000 2.06555 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70029 -0.00000 0.00000 -0.00000 -0.00000 2.70029 R33 2.65167 -0.00000 0.00000 -0.00000 -0.00000 2.65167 R34 2.65127 -0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65140 -0.00000 0.00000 -0.00000 -0.00000 2.65140 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64971 -0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 0.00000 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 1.56443 0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85047 0.00000 0.00000 0.00000 0.00000 1.85047 A3 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11243 0.00000 0.00000 0.00000 0.00000 2.11244 A5 2.25108 -0.00000 0.00000 -0.00000 -0.00000 2.25108 A6 1.78642 0.00000 0.00000 -0.00000 -0.00000 1.78642 A7 1.78448 -0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96125 0.00000 0.00000 0.00000 0.00000 1.96125 A9 2.01067 -0.00000 0.00000 0.00000 0.00000 2.01067 A10 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15103 -0.00000 0.00000 -0.00000 -0.00000 2.15103 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 -0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90267 -0.00000 0.00000 -0.00000 -0.00000 1.90267 A17 1.86640 -0.00000 0.00000 0.00000 0.00000 1.86640 A18 1.93475 -0.00000 0.00000 -0.00000 -0.00000 1.93474 A19 1.91788 -0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89779 0.00000 0.00000 -0.00000 -0.00000 1.89779 A21 1.91674 0.00000 0.00000 0.00000 0.00000 1.91674 A22 1.93029 0.00000 0.00000 -0.00000 -0.00000 1.93029 A23 1.87349 0.00000 0.00000 0.00000 0.00000 1.87349 A24 1.91044 -0.00000 0.00000 -0.00000 -0.00000 1.91044 A25 1.90219 0.00000 0.00000 -0.00000 -0.00000 1.90219 A26 1.93024 -0.00000 0.00000 0.00000 0.00000 1.93024 A27 1.93973 -0.00000 0.00000 -0.00000 -0.00000 1.93973 A28 1.91418 0.00000 0.00000 -0.00000 -0.00000 1.91418 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91405 0.00000 0.00000 0.00000 0.00000 1.91406 A31 1.90935 0.00000 0.00000 -0.00000 -0.00000 1.90935 A32 1.89582 -0.00000 0.00000 0.00000 0.00000 1.89583 A33 1.92139 -0.00000 0.00000 0.00000 0.00000 1.92139 A34 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A35 1.92829 0.00000 0.00000 0.00000 0.00000 1.92829 A36 1.89764 -0.00000 0.00000 -0.00000 -0.00000 1.89764 A37 1.89452 -0.00000 0.00000 -0.00000 -0.00000 1.89452 A38 1.89240 -0.00000 0.00000 -0.00000 -0.00000 1.89240 A39 1.98203 -0.00000 0.00000 -0.00000 -0.00000 1.98203 A40 2.15581 -0.00000 0.00000 0.00000 0.00000 2.15582 A41 2.14534 0.00000 0.00000 -0.00000 -0.00000 2.14534 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10815 0.00000 0.00000 0.00000 0.00000 2.10815 A44 2.24822 -0.00000 0.00000 -0.00000 -0.00000 2.24822 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08372 0.00000 0.00000 -0.00000 -0.00000 2.08372 A47 2.20894 -0.00000 0.00000 0.00000 0.00000 2.20895 A48 2.11562 -0.00000 0.00000 0.00000 0.00000 2.11562 A49 2.08943 0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07813 -0.00000 0.00000 0.00000 0.00000 2.07813 A51 2.10696 -0.00000 0.00000 -0.00000 -0.00000 2.10696 A52 2.09791 -0.00000 0.00000 -0.00000 -0.00000 2.09791 A53 2.07814 0.00000 0.00000 0.00000 0.00000 2.07814 A54 2.08860 0.00000 0.00000 0.00000 0.00000 2.08860 A55 2.10152 -0.00000 0.00000 -0.00000 -0.00000 2.10152 A56 2.09302 0.00000 0.00000 0.00000 0.00000 2.09302 A57 2.09247 -0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09348 -0.00000 0.00000 -0.00000 -0.00000 2.09348 A59 2.09722 0.00000 0.00000 0.00000 0.00000 2.09722 A60 2.08824 0.00000 0.00000 0.00000 0.00000 2.08824 A61 2.09302 -0.00000 0.00000 -0.00000 -0.00000 2.09302 A62 2.10192 -0.00000 0.00000 0.00000 0.00000 2.10192 A63 2.10717 -0.00000 0.00000 -0.00000 -0.00000 2.10717 A64 2.08254 -0.00000 0.00000 -0.00000 -0.00000 2.08254 A65 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A66 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A67 2.13671 -0.00000 0.00000 -0.00000 -0.00000 2.13671 A68 2.04572 0.00000 0.00000 0.00000 0.00000 2.04572 A69 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A70 2.08747 0.00000 0.00000 0.00000 0.00000 2.08747 A71 2.10189 0.00000 0.00000 0.00000 0.00000 2.10189 A72 2.07048 0.00000 0.00000 -0.00000 -0.00000 2.07048 A73 2.07697 -0.00000 0.00000 -0.00000 -0.00000 2.07697 A74 2.13573 0.00000 0.00000 0.00000 0.00000 2.13573 A75 2.06327 -0.00000 0.00000 -0.00000 -0.00000 2.06327 A76 2.10042 0.00000 0.00000 0.00000 0.00000 2.10042 A77 2.11950 0.00000 0.00000 0.00000 0.00000 2.11950 A78 2.08233 0.00000 0.00000 0.00000 0.00000 2.08233 A79 2.11929 0.00000 0.00000 0.00000 0.00000 2.11930 A80 2.08156 -0.00000 0.00000 -0.00000 -0.00000 2.08156 A81 2.08326 -0.00000 0.00000 -0.00000 -0.00000 2.08326 A82 2.05437 0.00000 0.00000 0.00000 0.00000 2.05437 A83 2.14550 0.00000 0.00000 -0.00000 -0.00000 2.14550 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14206 0.00000 0.00000 0.00000 0.00000 3.14206 D1 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D2 3.14059 0.00000 0.00000 0.00000 0.00000 3.14060 D3 0.00746 -0.00000 0.00000 0.00000 0.00000 0.00746 D4 -3.10984 -0.00000 0.00000 0.00000 0.00000 -3.10984 D5 1.28385 -0.00000 0.00000 -0.00000 -0.00000 1.28385 D6 -0.82652 0.00000 0.00000 -0.00000 -0.00000 -0.82652 D7 -2.93370 0.00000 0.00000 -0.00000 -0.00000 -2.93370 D8 0.00848 0.00000 0.00000 0.00000 0.00000 0.00848 D9 3.06138 -0.00000 0.00000 -0.00000 -0.00000 3.06138 D10 -0.01004 0.00000 0.00000 0.00000 0.00000 -0.01004 D11 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D12 -3.05385 0.00000 0.00000 0.00000 0.00000 -3.05384 D13 0.09595 0.00000 0.00000 0.00000 0.00000 0.09595 D14 -1.55452 0.00000 0.00000 0.00003 0.00003 -1.55450 D15 2.58921 0.00000 0.00000 0.00003 0.00003 2.58924 D16 0.54032 0.00000 0.00000 0.00003 0.00003 0.54035 D17 1.47963 0.00000 0.00000 0.00002 0.00002 1.47965 D18 -0.65982 0.00000 0.00000 0.00002 0.00002 -0.65979 D19 -2.70871 0.00000 0.00000 0.00002 0.00002 -2.70869 D20 -0.00449 -0.00000 0.00000 -0.00000 -0.00000 -0.00450 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D23 -3.13479 0.00000 0.00000 0.00000 0.00000 -3.13479 D24 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00667 D25 3.13966 -0.00000 0.00000 -0.00000 -0.00000 3.13966 D26 -0.00881 -0.00000 0.00000 -0.00000 -0.00000 -0.00881 D27 3.13451 -0.00000 0.00000 -0.00000 -0.00000 3.13451 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13811 0.00000 0.00000 0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 3.13078 D122 0.00047 0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.292422D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995440 7.984303 6.706316 2 9 0 -2.014302 10.796732 2.824212 3 9 0 2.463743 9.476366 0.054282 4 8 0 1.049216 8.394193 4.507369 5 7 0 1.083032 11.160039 5.095508 6 7 0 2.108701 10.875574 5.924532 7 7 0 2.700847 12.490060 4.453918 8 7 0 -0.529432 7.361493 6.476604 9 7 0 3.814982 4.264222 11.912593 10 6 0 3.051100 11.699996 5.501645 11 6 0 1.454052 12.115008 4.224474 12 6 0 -0.144469 10.404106 5.144608 13 6 0 -0.084088 9.167659 4.204843 14 6 0 -1.387651 8.322016 4.372604 15 6 0 -1.376623 7.099752 3.447387 16 6 0 -1.519682 7.874235 5.800090 17 6 0 -2.201414 7.296724 8.061962 18 6 0 -0.888168 7.035720 7.764635 19 6 0 3.016083 4.736447 11.211060 20 6 0 0.111761 6.450622 8.664184 21 6 0 -0.089853 6.417311 10.052426 22 6 0 0.857272 5.852855 10.892014 23 6 0 2.034525 5.316014 10.349380 24 6 0 2.251843 5.351017 8.964598 25 6 0 1.295140 5.914782 8.134202 26 6 0 0.062860 9.644519 2.768861 27 6 0 1.203653 9.323511 2.033390 28 6 0 1.350575 9.800498 0.738773 29 6 0 0.394182 10.599689 0.128431 30 6 0 -0.749342 10.926288 0.851623 31 6 0 -0.894014 10.448219 2.145032 32 1 0 4.024367 11.736140 5.972227 33 1 0 0.792761 12.501759 3.462272 34 1 0 0.850017 7.941961 5.352327 35 1 0 -2.242496 8.956741 4.125402 36 1 0 -2.739545 7.104420 8.979633 37 1 0 -0.985669 6.851884 10.484659 38 1 0 0.697494 5.832426 11.965098 39 1 0 3.163804 4.934617 8.549072 40 1 0 1.454548 5.937025 7.061515 41 1 0 1.972612 8.706133 2.481044 42 1 0 0.543393 10.955664 -0.885223 43 1 0 -1.529820 11.547839 0.425538 44 1 0 -0.974930 11.057084 4.874123 45 1 0 -0.276423 10.078950 6.177755 46 1 0 -0.498366 6.482901 3.651090 47 1 0 -2.273724 6.494755 3.601387 48 1 0 -1.346467 7.412746 2.400485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893170 0.000000 3 F 8.733756 5.428514 0.000000 4 O 4.621972 4.241504 4.796036 0.000000 5 N 5.414234 3.858012 5.491364 2.827889 0.000000 6 N 5.918014 5.159201 6.045136 3.047640 1.349147 7 N 7.604131 5.268390 5.338105 4.416657 2.190415 8 N 2.553793 5.229309 7.394457 2.726992 4.351599 9 N 9.344848 12.619545 13.023510 8.918714 10.074149 10 C 7.198489 5.800244 5.912975 3.990546 2.080816 11 C 6.558981 3.965863 5.037103 3.753449 1.344738 12 C 4.052458 3.005773 5.794384 2.422954 1.442429 13 C 4.016674 2.878497 4.879949 1.405044 2.474880 14 C 2.853987 2.985704 5.900311 2.441658 3.831611 15 C 3.744812 3.802978 5.648882 2.946834 5.025150 16 C 1.735287 4.200177 7.172783 2.922452 4.250537 17 C 1.714940 6.302308 9.520371 4.940260 5.874745 18 C 2.541740 6.310402 8.754520 4.026002 5.293380 19 C 8.184113 11.505262 12.134480 7.885883 9.077401 20 C 3.979965 7.583804 9.424296 4.683525 5.988107 21 C 4.700464 8.667752 10.762972 5.996099 6.959897 22 C 6.075074 9.888240 11.539801 6.874513 7.862356 23 C 6.759603 10.151819 11.112236 6.676460 7.915879 24 C 6.290311 9.249873 9.821259 5.529387 7.076773 25 C 4.973012 7.936110 8.907054 4.400213 6.065589 26 C 5.254813 2.375976 3.627872 2.357673 2.958182 27 C 6.423557 3.626432 2.351183 2.647272 3.572667 28 C 7.602498 4.082148 1.346378 4.033711 4.571769 29 C 7.848461 3.620339 2.355936 4.946552 5.045826 30 C 6.926591 2.346916 3.614131 4.796957 4.628477 31 C 5.593941 1.355652 4.073115 3.684536 3.622252 32 H 7.993301 6.874447 6.524124 4.708072 3.122816 33 H 6.729167 3.345720 4.853820 4.246185 2.133525 34 H 4.077085 4.769214 5.746981 0.978850 3.236708 35 H 2.858964 2.265113 6.244415 3.361210 4.105456 36 H 2.451050 7.214454 10.600105 6.001614 6.793126 37 H 4.426899 8.677694 11.295093 6.499806 7.202963 38 H 6.776661 10.749604 12.580361 7.893294 8.701917 39 H 7.115661 9.692843 9.658107 5.724990 7.417048 40 H 4.911202 7.321503 7.914968 3.567301 5.593128 41 H 6.561669 4.514848 2.592999 2.248546 3.694379 42 H 8.887282 4.508544 2.599758 5.991414 6.008505 43 H 7.368514 2.559789 4.514131 5.766997 5.365260 44 H 4.108694 2.313053 6.128133 3.364917 2.072394 45 H 3.472747 3.844696 6.735617 2.717704 2.046492 46 H 4.221847 4.646604 5.538227 2.604086 5.144199 47 H 3.518552 4.379304 6.626882 3.933269 5.938441 48 H 4.646071 3.475185 4.927565 3.337888 5.216112 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428689 6.389691 0.000000 9 N 9.081753 11.159639 7.616889 0.000000 10 C 1.321598 1.358164 5.709059 9.847563 0.000000 11 C 2.203397 1.322046 5.621583 11.239039 2.086615 12 C 2.430501 3.595007 3.343636 9.958968 3.466766 13 C 3.268429 4.342378 2.936233 9.932565 4.233654 14 C 4.599306 5.839094 2.466973 10.019207 5.691045 15 C 5.704433 6.833321 3.156326 10.327279 6.707231 16 C 4.710486 6.397724 1.304289 8.879951 5.968045 17 C 5.996154 8.001305 2.305012 7.760184 7.316620 18 C 5.206888 7.320635 1.376171 6.856120 6.511101 19 C 8.152276 10.289648 6.471215 1.163350 9.004980 20 C 5.574375 7.804134 2.454857 5.389467 6.796859 21 C 6.461367 8.718347 3.724408 4.831537 7.647350 22 C 7.174236 9.428697 4.867729 3.509043 8.249729 23 C 7.105877 9.309532 5.075062 2.592283 8.080172 24 C 6.307394 8.456582 4.238823 3.509302 7.276015 25 C 5.491264 7.665167 2.858263 4.832204 6.594123 26 C 3.957173 4.230306 4.394357 11.253170 4.541219 27 C 4.285906 4.257649 5.157057 11.402372 4.592334 28 C 5.350013 4.781138 6.511979 12.711329 5.402298 29 C 6.050658 5.253954 7.185977 13.809651 6.094367 30 C 5.822833 5.227400 6.663072 13.695300 6.055137 31 C 4.845983 4.735303 5.331352 12.482857 5.328952 32 H 2.100625 2.150666 6.334747 9.547845 1.081667 33 H 3.230928 2.150416 6.103828 12.181903 3.146738 34 H 3.243114 4.991784 1.871850 8.084174 4.357739 35 H 5.084458 6.085138 3.317763 10.924885 6.118959 36 H 6.860082 8.892979 3.349006 7.722099 8.169901 37 H 6.823487 9.041530 4.066001 5.637485 8.039287 38 H 7.994579 10.235005 5.828119 3.490094 9.041243 39 H 6.580002 8.606354 4.881070 3.490950 7.420908 40 H 5.109786 7.162059 2.511455 5.648263 6.180130 41 H 4.072175 4.329048 4.902323 10.586738 4.387526 42 H 6.987801 5.959480 8.262294 14.807525 6.901790 43 H 6.627950 5.917277 7.425743 14.614049 6.839214 44 H 3.262680 3.967534 4.052629 10.891569 4.125050 45 H 2.527360 4.201095 2.745523 9.134496 3.762622 46 H 5.591146 6.853134 2.959124 9.580184 6.575815 47 H 6.617721 7.836890 3.472846 10.541526 7.685003 48 H 6.028953 6.810026 4.157514 11.270934 6.880138 11 12 13 14 15 11 C 0.000000 12 C 2.515770 0.000000 13 C 3.324624 1.554222 0.000000 14 C 4.741730 2.544915 1.562861 0.000000 15 C 5.811142 3.913760 2.553551 1.532996 0.000000 16 C 5.413853 2.953153 2.505731 1.501884 2.481028 17 C 7.162723 4.732632 4.781300 3.914689 4.691841 18 C 6.619509 4.331704 4.226562 3.661955 4.345264 19 C 10.280831 8.883315 8.850637 8.888963 9.227984 20 C 7.321067 5.299350 5.225549 4.916097 5.463664 21 C 8.295325 6.323306 6.462096 6.129646 6.763730 22 C 9.166613 7.399328 7.522788 7.323874 7.871944 23 C 9.169391 7.597786 7.555066 7.514598 7.902857 24 C 8.298001 6.772617 6.532886 6.569563 6.831065 25 C 7.331713 5.582489 5.284254 5.209775 5.523468 26 C 3.187089 2.502824 1.520208 2.534756 3.001391 27 C 3.557527 3.558762 2.529382 3.631773 3.688131 28 C 4.185424 4.691575 3.804258 4.784195 4.697683 29 C 4.494116 5.048804 4.347020 5.135731 5.138169 30 C 4.200491 4.366722 3.844402 4.425718 4.666246 31 C 3.551856 3.092122 2.557076 3.118733 3.625089 32 H 3.131246 4.454039 5.157533 6.595831 7.552589 33 H 1.080664 2.847596 3.526542 4.801370 5.821350 34 H 4.364771 2.663514 1.921355 2.472137 3.048940 35 H 4.863017 2.745062 2.170144 1.093044 2.158205 36 H 8.081075 5.685927 5.840122 4.953268 5.697659 37 H 8.534789 6.468543 6.753648 6.299214 7.052480 38 H 9.998023 8.253984 8.482701 8.257836 8.857735 39 H 8.554730 7.242262 6.880391 7.045077 7.164529 40 H 6.798255 5.117245 4.578752 4.582196 4.735967 41 H 3.863791 3.802593 2.722958 3.875167 3.838183 42 H 5.318118 6.093950 5.431341 6.189490 6.109503 43 H 4.863856 5.049450 4.694523 5.099557 5.379639 44 H 2.727856 1.090508 2.193505 2.811131 4.225802 45 H 3.309891 1.091115 2.181703 2.753219 4.188194 46 H 5.988433 4.210901 2.772399 2.166508 1.092399 47 H 6.772872 4.711506 3.507575 2.172276 1.092945 48 H 5.768978 4.233585 2.815853 2.172032 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726414 6.610153 5.692775 0.000000 20 C 3.590448 2.535615 1.466761 4.226117 0.000000 21 C 4.716928 3.032162 2.500745 3.716796 1.403202 22 C 5.971899 4.410160 3.771767 2.451249 2.424116 23 C 6.314501 5.205639 4.263852 1.428932 2.797185 24 C 5.532192 4.942877 3.760028 2.451194 2.424733 25 C 4.148585 3.760435 2.481918 3.717146 1.402993 26 C 3.850544 6.217394 5.715597 10.202030 6.705087 27 C 4.868776 7.214293 6.515894 10.419006 7.308429 28 C 6.129094 8.515550 7.875196 11.751056 8.693012 29 C 6.577134 8.977060 8.523961 12.809240 9.494924 30 C 5.864791 8.201904 7.933822 12.641618 9.044843 31 C 4.514012 6.830174 6.574582 11.406405 7.713087 32 H 6.758729 7.926901 7.031336 8.801006 7.105759 33 H 5.676862 7.564035 7.156356 11.193165 8.008739 34 H 2.412583 4.131548 3.108343 7.020820 3.706415 35 H 2.121051 4.272452 4.332268 9.781109 5.694181 36 H 3.491443 1.081058 2.215521 6.611643 2.942262 37 H 4.824475 2.746886 2.727972 4.584403 2.163214 38 H 6.862374 5.077629 4.648240 2.673125 3.409001 39 H 6.175217 5.882381 4.631248 2.673439 3.409764 40 H 3.766964 4.026877 2.681386 4.593311 2.152999 41 H 4.889196 7.110244 6.236239 9.646783 6.839686 42 H 7.644926 10.048578 9.603925 13.824360 10.567539 43 H 6.510090 8.765728 8.639056 13.542075 9.826072 44 H 3.359270 5.080047 4.953176 9.799765 6.063410 45 H 2.559119 3.872545 3.486211 8.044693 4.415629 46 H 2.756283 4.797756 4.168790 8.517899 5.050188 47 H 2.702932 4.532671 4.420978 9.432965 5.596820 48 H 3.435155 5.726842 5.396879 10.189242 6.502771 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411227 1.403059 0.000000 24 C 2.793545 2.431378 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967968 8.999634 8.949172 7.849392 6.649536 27 C 8.626940 9.520538 9.268552 8.057360 6.989113 28 C 10.013237 10.904840 10.627424 9.395444 8.354294 29 C 10.780179 11.772918 11.622209 10.444008 9.319466 30 C 10.267453 11.363555 11.376839 10.291313 9.073646 31 C 8.911890 10.034643 10.110747 9.076584 7.823976 32 H 7.865417 8.297460 8.021032 7.270896 6.783143 33 H 9.012749 9.970614 10.030412 9.139892 8.091204 34 H 5.029796 5.920519 5.767946 4.661181 3.470795 35 H 6.797955 8.064100 8.383657 7.524503 6.151330 36 H 2.940047 4.261538 5.278859 5.290426 4.290533 37 H 1.085433 2.135516 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878755 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144950 1.084695 41 H 8.174246 8.951513 8.567815 7.305563 6.341041 42 H 11.858745 12.839022 12.658808 11.460796 10.359809 43 H 11.003309 12.152291 12.248381 11.207905 9.956668 44 H 7.008971 8.164311 8.484994 7.726788 6.498046 45 H 5.334368 6.431903 6.740066 6.042514 4.861871 46 H 6.414693 7.393624 7.255635 6.089185 4.861863 47 H 6.811109 7.960428 8.092333 7.110058 5.798238 48 H 7.818068 8.910431 8.888888 7.764415 6.488258 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789203 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507265 5.412175 6.187481 6.972784 7.047322 33 H 3.029421 3.508816 3.876262 3.858915 3.416969 34 H 3.192587 3.612351 4.998959 5.878808 5.632095 35 H 2.761867 4.048083 5.009126 5.062324 4.101982 36 H 7.271813 8.289961 9.586954 10.019028 9.199572 37 H 8.272349 9.073369 10.446753 11.099617 10.461932 38 H 9.975249 10.539577 11.924868 12.764226 12.310569 39 H 8.075263 8.096832 9.378985 10.520030 10.510164 40 H 5.840307 6.067395 7.410418 8.422141 8.265146 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413271 3.873590 3.383488 2.165421 1.084906 44 H 2.739430 3.977595 4.907963 4.960370 4.030944 45 H 3.453173 4.465095 5.683941 6.108617 5.413808 46 H 3.330035 3.685497 4.786086 5.491240 5.257727 47 H 4.009207 4.748961 5.679616 6.002469 5.433547 48 H 2.665092 3.207630 3.966948 4.283537 3.885937 31 32 33 34 35 31 C 0.000000 32 H 6.363697 0.000000 33 H 2.966034 4.162851 0.000000 34 H 4.428286 4.985636 4.936328 0.000000 35 H 2.822194 7.099958 4.713776 3.478328 0.000000 36 H 7.829351 8.732000 8.488211 5.171439 5.219359 37 H 9.082478 8.325771 9.186829 5.558673 6.815438 38 H 10.966866 9.046349 10.806810 6.942777 8.936763 39 H 9.374296 7.324030 9.421200 4.961543 8.060672 40 H 7.073784 6.435857 7.515866 2.703063 5.604247 41 H 3.371248 5.057569 4.094097 3.176231 4.531430 42 H 3.392062 7.729874 4.620963 6.934223 6.071510 43 H 2.137773 7.851766 3.940318 6.552803 4.572821 44 H 2.797357 5.163325 2.684240 3.641854 2.564907 45 H 4.096418 4.613601 3.793021 2.552826 3.055643 46 H 4.260105 7.310220 6.158678 2.615569 3.063796 47 H 4.433334 8.529886 6.745871 3.862377 2.517328 48 H 3.079621 7.764982 5.621542 3.717255 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324857 0.000000 38 H 4.726967 2.462525 0.000000 39 H 6.304202 4.963924 4.307898 0.000000 40 H 4.757353 4.302272 4.962781 2.477742 0.000000 41 H 8.185448 8.731983 9.991567 7.243220 5.377459 42 H 11.087161 12.184140 13.834814 11.494585 9.442859 43 H 9.714934 11.114586 13.068601 11.478529 9.188247 44 H 5.965955 7.011557 8.965265 8.253422 6.074705 45 H 4.771301 5.428297 7.243951 6.627403 4.575241 46 H 5.813995 6.860851 8.424721 6.308637 3.967726 47 H 5.432698 7.011851 8.900476 7.515340 5.116988 48 H 6.732082 8.111635 9.907422 8.018029 5.634593 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523287 0.000000 44 H 4.465624 5.956984 4.509840 0.000000 45 H 4.539654 7.164244 6.067672 1.773165 0.000000 46 H 3.523847 6.455154 6.092757 4.758789 4.400553 47 H 4.916984 6.925715 6.014405 4.911371 4.844929 48 H 3.563092 5.188421 4.586178 4.420195 4.745673 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327059 0.0737500 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8661504267 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8117439371 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.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 3.33D-15 for 3483. 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 2939. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2428 95. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000250 -0.000002987 -0.000001938 2 9 -0.000000661 -0.000001537 -0.000000915 3 9 0.000001969 0.000002647 0.000001386 4 8 0.000000623 0.000000751 0.000000454 5 7 -0.000001946 0.000000521 0.000000850 6 7 -0.000002443 0.000001551 0.000001419 7 7 -0.000002929 0.000002256 0.000002122 8 7 0.000000565 -0.000000899 -0.000000595 9 7 0.000000164 0.000001968 0.000001277 10 6 -0.000002631 0.000002233 0.000001702 11 6 -0.000002211 0.000001154 0.000000920 12 6 -0.000001415 -0.000000226 0.000000142 13 6 0.000000026 -0.000000235 -0.000000060 14 6 0.000000736 -0.000001299 -0.000000985 15 6 0.000002310 -0.000001283 -0.000001248 16 6 0.000000403 -0.000001537 -0.000001038 17 6 -0.000000249 -0.000002595 -0.000001448 18 6 -0.000000021 -0.000001366 -0.000001022 19 6 0.000000122 0.000001350 0.000000895 20 6 0.000000020 -0.000000689 -0.000000517 21 6 -0.000000669 -0.000001106 -0.000000440 22 6 -0.000000915 -0.000000263 -0.000000074 23 6 0.000000195 0.000000672 0.000000356 24 6 0.000000833 0.000001096 0.000000476 25 6 0.000000744 0.000000459 0.000000127 26 6 0.000000597 0.000000149 0.000000058 27 6 0.000001048 0.000001265 0.000000679 28 6 0.000001710 0.000001560 0.000000524 29 6 0.000001038 0.000000842 0.000000452 30 6 0.000000365 -0.000000196 -0.000000230 31 6 0.000000363 -0.000000539 -0.000000481 32 1 -0.000003037 0.000003034 0.000002508 33 1 -0.000002321 0.000000658 0.000000823 34 1 0.000000471 0.000000576 0.000000047 35 1 0.000000373 -0.000002016 -0.000001293 36 1 -0.000000760 -0.000003126 -0.000001908 37 1 -0.000001294 -0.000001905 -0.000000969 38 1 -0.000001237 -0.000000692 -0.000000202 39 1 0.000001395 0.000001939 0.000000965 40 1 0.000001345 0.000000699 0.000000233 41 1 0.000001489 0.000001822 0.000000922 42 1 0.000001378 0.000001138 0.000000467 43 1 0.000000184 -0.000000821 -0.000000556 44 1 -0.000001773 -0.000001025 -0.000000249 45 1 -0.000001711 -0.000000712 -0.000000115 46 1 0.000002692 -0.000000424 -0.000000757 47 1 0.000002729 -0.000001902 -0.000001701 48 1 0.000002587 -0.000000960 -0.000001063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003126 RMS 0.000001348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000228 RMS 0.000000052 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= 5.00D-12 DEPred=-1.29D-11 R=-3.87D-01 Trust test=-3.87D-01 RLast= 8.44D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-4.04214475D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.39759563D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002276 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 -0.00000 0.00000 -0.00000 -0.00000 3.27922 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R4 2.54429 -0.00000 0.00000 -0.00000 -0.00000 2.54428 R5 2.65515 -0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.84976 -0.00000 0.00000 -0.00000 -0.00000 1.84976 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54119 0.00000 0.00000 0.00000 0.00000 2.54119 R9 2.72580 -0.00000 0.00000 -0.00000 -0.00000 2.72580 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49830 -0.00000 0.00000 -0.00000 -0.00000 2.49830 R13 2.46475 0.00000 0.00000 0.00000 0.00000 2.46475 R14 2.60059 -0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 -0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 -0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70029 0.00000 0.00000 0.00000 0.00000 2.70029 R33 2.65167 0.00000 0.00000 0.00000 0.00000 2.65167 R34 2.65127 0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65140 0.00000 0.00000 0.00000 0.00000 2.65140 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64971 0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 -0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 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 1.56443 -0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85047 -0.00000 0.00000 -0.00000 -0.00000 1.85047 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11244 -0.00000 0.00000 -0.00000 -0.00000 2.11243 A5 2.25108 0.00000 0.00000 0.00000 0.00000 2.25108 A6 1.78642 -0.00000 0.00000 0.00000 0.00000 1.78642 A7 1.78448 0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96125 -0.00000 0.00000 -0.00000 -0.00000 1.96125 A9 2.01067 0.00000 0.00000 -0.00000 -0.00000 2.01067 A10 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A11 2.15103 0.00000 0.00000 0.00000 0.00000 2.15103 A12 1.92757 -0.00000 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 1.94258 -0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90267 0.00000 0.00000 0.00000 0.00000 1.90267 A17 1.86640 0.00000 0.00000 -0.00000 -0.00000 1.86640 A18 1.93474 0.00000 0.00000 0.00000 0.00000 1.93475 A19 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89779 -0.00000 0.00000 0.00000 0.00000 1.89779 A21 1.91674 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.369656D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995442 7.984300 6.706314 2 9 0 -2.014305 10.796742 2.824210 3 9 0 2.463724 9.476346 0.054268 4 8 0 1.049213 8.394200 4.507365 5 7 0 1.083039 11.160033 5.095515 6 7 0 2.108687 10.875575 5.924567 7 7 0 2.700878 12.490030 4.453938 8 7 0 -0.529430 7.361502 6.476603 9 7 0 3.814989 4.264236 11.912593 10 6 0 3.051103 11.699981 5.501685 11 6 0 1.454087 12.114983 4.224472 12 6 0 -0.144469 10.404113 5.144605 13 6 0 -0.084092 9.167665 4.204840 14 6 0 -1.387655 8.322022 4.372604 15 6 0 -1.376629 7.099758 3.447387 16 6 0 -1.519682 7.874242 5.800090 17 6 0 -2.201415 7.296720 8.061959 18 6 0 -0.888167 7.035723 7.764633 19 6 0 3.016090 4.736458 11.211059 20 6 0 0.111764 6.450626 8.664181 21 6 0 -0.089863 6.417289 10.052422 22 6 0 0.857263 5.852836 10.892009 23 6 0 2.034531 5.316024 10.349378 24 6 0 2.251862 5.351052 8.964599 25 6 0 1.295156 5.914814 8.134202 26 6 0 0.062854 9.644522 2.768857 27 6 0 1.203642 9.323506 2.033383 28 6 0 1.350561 9.800486 0.738762 29 6 0 0.394169 10.599679 0.128422 30 6 0 -0.749351 10.926287 0.851616 31 6 0 -0.894020 10.448224 2.145028 32 1 0 4.024359 11.736125 5.972290 33 1 0 0.792816 12.501725 3.462247 34 1 0 0.850014 7.941970 5.352324 35 1 0 -2.242500 8.956747 4.125404 36 1 0 -2.739547 7.104412 8.979628 37 1 0 -0.985691 6.851839 10.484653 38 1 0 0.697475 5.832386 11.965092 39 1 0 3.163834 4.934674 8.549074 40 1 0 1.454575 5.937076 7.061518 41 1 0 1.972600 8.706126 2.481035 42 1 0 0.543377 10.955650 -0.885235 43 1 0 -1.529828 11.547839 0.425531 44 1 0 -0.974923 11.057098 4.874118 45 1 0 -0.276431 10.078955 6.177751 46 1 0 -0.498372 6.482906 3.651088 47 1 0 -2.273731 6.494761 3.601390 48 1 0 -1.346476 7.412751 2.400484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893178 0.000000 3 F 8.733751 5.428514 0.000000 4 O 4.621972 4.241504 4.796036 0.000000 5 N 5.414237 3.858023 5.491381 2.827878 0.000000 6 N 5.918000 5.159214 6.045188 3.047649 1.349147 7 N 7.604135 5.268415 5.338131 4.416636 2.190415 8 N 2.553793 5.229311 7.394452 2.726990 4.351586 9 N 9.344848 12.619548 13.023512 8.918717 10.074131 10 C 7.198480 5.800265 5.913030 3.990541 2.080815 11 C 6.558992 3.965883 5.037100 3.753422 1.344738 12 C 4.052465 3.005774 5.794390 2.422952 1.442429 13 C 4.016676 2.878498 4.879948 1.405044 2.474879 14 C 2.853986 2.985708 5.900306 2.441658 3.831610 15 C 3.744806 3.802982 5.648871 2.946837 5.025150 16 C 1.735287 4.200181 7.172777 2.922451 4.250531 17 C 1.714940 6.302315 9.520368 4.940261 5.874744 18 C 2.541740 6.310406 8.754516 4.026003 5.293371 19 C 8.184113 11.505266 12.134481 7.885885 9.077383 20 C 3.979965 7.583808 9.424293 4.683525 5.988094 21 C 4.700463 8.667764 10.762979 5.996109 6.959903 22 C 6.075074 9.888250 11.539808 6.874522 7.862357 23 C 6.759603 10.151822 11.112236 6.676461 7.915861 24 C 6.290313 9.249869 9.821249 5.529380 7.076737 25 C 4.973014 7.936105 8.907042 4.400203 6.065553 26 C 5.254814 2.375976 3.627872 2.357673 2.958190 27 C 6.423555 3.626433 2.351183 2.647272 3.572678 28 C 7.602496 4.082149 1.346378 4.033710 4.571786 29 C 7.848460 3.620339 2.355936 4.946551 5.045845 30 C 6.926593 2.346916 3.614131 4.796957 4.628495 31 C 5.593945 1.355652 4.073115 3.684536 3.622266 32 H 7.993284 6.874468 6.524199 4.708074 3.122816 33 H 6.729190 3.345742 4.853780 4.246148 2.133525 34 H 4.077083 4.769214 5.746979 0.978850 3.236693 35 H 2.858963 2.265118 6.244412 3.361210 4.105459 36 H 2.451049 7.214461 10.600102 6.001616 6.793126 37 H 4.426897 8.677713 11.295107 6.499822 7.202985 38 H 6.776659 10.749618 12.580374 7.893307 8.701929 39 H 7.115663 9.692834 9.658088 5.724976 7.416999 40 H 4.911206 7.321492 7.914946 3.567278 5.593075 41 H 6.561665 4.514848 2.592999 2.248545 3.694385 42 H 8.887281 4.508544 2.599758 5.991413 6.008525 43 H 7.368518 2.559790 4.514131 5.766997 5.365278 44 H 4.108713 2.313055 6.128135 3.364916 2.072396 45 H 3.472748 3.844692 6.735624 2.717705 2.046491 46 H 4.221842 4.646607 5.538213 2.604088 5.144195 47 H 3.518543 4.379309 6.626870 3.933270 5.938440 48 H 4.646066 3.475188 4.927553 3.337892 5.216115 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428669 6.389669 0.000000 9 N 9.081725 11.159590 7.616890 0.000000 10 C 1.321598 1.358164 5.709035 9.847515 0.000000 11 C 2.203397 1.322046 5.621567 11.239008 2.086615 12 C 2.430500 3.595007 3.343635 9.958968 3.466765 13 C 3.268439 4.342375 2.936232 9.932568 4.233660 14 C 4.599307 5.839093 2.466974 10.019210 5.691046 15 C 5.704440 6.833319 3.156328 10.327284 6.707235 16 C 4.710473 6.397716 1.304290 8.879952 5.968032 17 C 5.996134 8.001297 2.305012 7.760184 7.316601 18 C 5.206865 7.320616 1.376171 6.856121 6.511074 19 C 8.152247 10.289602 6.471216 1.163350 9.004933 20 C 5.574348 7.804105 2.454857 5.389467 6.796824 21 C 6.461356 8.718339 3.724411 4.831537 7.647333 22 C 7.174222 9.428681 4.867731 3.509043 8.249705 23 C 7.105847 9.309490 5.075063 2.592283 8.080127 24 C 6.307348 8.456517 4.238822 3.509303 7.275950 25 C 5.491217 7.665107 2.858261 4.832204 6.594062 26 C 3.957199 4.230318 4.394356 11.253173 4.541244 27 C 4.285946 4.257662 5.157054 11.402374 4.592371 28 C 5.350060 4.781165 6.511976 12.711332 5.402348 29 C 6.050701 5.253992 7.185975 13.809654 6.094417 30 C 5.822867 5.227437 6.663072 13.695303 6.055179 31 C 4.846008 4.735329 5.331352 12.482860 5.328981 32 H 2.100625 2.150666 6.334718 9.547783 1.081667 33 H 3.230928 2.150416 6.103816 12.181876 3.146738 34 H 3.243109 4.991758 1.871847 8.084178 4.357723 35 H 5.084458 6.085147 3.317763 10.924887 6.118964 36 H 6.860061 8.892974 3.349007 7.722100 8.169882 37 H 6.823490 9.041544 4.066005 5.637484 8.039288 38 H 7.994574 10.235002 5.828121 3.490093 9.041231 39 H 6.579945 8.606269 4.881068 3.490952 7.420826 40 H 5.109725 7.161980 2.511452 5.648263 6.180053 41 H 4.072215 4.329050 4.902319 10.586740 4.387558 42 H 6.987847 5.959523 8.262292 14.807527 6.901846 43 H 6.627980 5.917319 7.425744 14.614052 6.839255 44 H 3.262675 3.967539 4.052635 10.891573 4.125049 45 H 2.527349 4.201093 2.745518 9.134500 3.762615 46 H 5.591154 6.853124 2.959127 9.580190 6.575816 47 H 6.617723 7.836889 3.472848 10.541529 7.685004 48 H 6.028968 6.810031 4.157516 11.270940 6.880152 11 12 13 14 15 11 C 0.000000 12 C 2.515771 0.000000 13 C 3.324614 1.554222 0.000000 14 C 4.741728 2.544916 1.562860 0.000000 15 C 5.811135 3.913761 2.553552 1.532997 0.000000 16 C 5.413849 2.953154 2.505731 1.501884 2.481028 17 C 7.162727 4.732638 4.781303 3.914689 4.691837 18 C 6.619500 4.331707 4.226564 3.661955 4.345263 19 C 10.280801 8.883316 8.850640 8.888965 9.227988 20 C 7.321051 5.299351 5.225551 4.916097 5.463664 21 C 8.295330 6.323323 6.462106 6.129649 6.763728 22 C 9.166610 7.399341 7.522797 7.323877 7.871943 23 C 9.169364 7.597786 7.555068 7.514600 7.902860 24 C 8.297952 6.772605 6.532880 6.569563 6.831072 25 C 7.331667 5.582474 5.284246 5.209774 5.523474 26 C 3.187086 2.502826 1.520208 2.534756 3.001390 27 C 3.557518 3.558766 2.529382 3.631769 3.688125 28 C 4.185425 4.691581 3.804259 4.784191 4.697674 29 C 4.494129 5.048809 4.347020 5.135728 5.138162 30 C 4.200510 4.366726 3.844402 4.425718 4.666243 31 C 3.551869 3.092125 2.557076 3.118734 3.625090 32 H 3.131246 4.454038 5.157542 6.595831 7.552597 33 H 1.080664 2.847597 3.526523 4.801366 5.821337 34 H 4.364744 2.663511 1.921354 2.472135 3.048941 35 H 4.863026 2.745063 2.170143 1.093044 2.158205 36 H 8.081083 5.685935 5.840125 4.953267 5.697654 37 H 8.534815 6.468572 6.753665 6.299219 7.052476 38 H 9.998034 8.254004 8.482714 8.257840 8.857733 39 H 8.554663 7.242240 6.880378 7.045075 7.164538 40 H 6.798188 5.117217 4.578734 4.582193 4.735978 41 H 3.863772 3.802597 2.722958 3.875162 3.838175 42 H 5.318134 6.093955 5.431341 6.189487 6.109495 43 H 4.863882 5.049454 4.694524 5.099558 5.379638 44 H 2.727866 1.090508 2.193506 2.811139 4.225810 45 H 3.309894 1.091115 2.181702 2.753214 4.188191 46 H 5.988418 4.210903 2.772400 2.166508 1.092399 47 H 6.772868 4.711506 3.507575 2.172276 1.092945 48 H 5.768975 4.233588 2.815855 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726415 6.610153 5.692775 0.000000 20 C 3.590448 2.535615 1.466761 4.226117 0.000000 21 C 4.716929 3.032160 2.500745 3.716796 1.403202 22 C 5.971900 4.410158 3.771767 2.451249 2.424116 23 C 6.314502 5.205639 4.263852 1.428932 2.797185 24 C 5.532192 4.942879 3.760028 2.451194 2.424734 25 C 4.148585 3.760438 2.481919 3.717147 1.402993 26 C 3.850544 6.217396 5.715597 10.202032 6.705088 27 C 4.868773 7.214291 6.515892 10.419007 7.308429 28 C 6.129090 8.515549 7.875194 11.751058 8.693011 29 C 6.577131 8.977060 8.523960 12.809242 9.494924 30 C 5.864792 8.201907 7.933824 12.641620 9.044845 31 C 4.514013 6.830178 6.574584 11.406408 7.713089 32 H 6.758713 7.926872 7.031301 8.800946 7.105715 33 H 5.676862 7.564049 7.156354 11.193141 8.008729 34 H 2.412580 4.131547 3.108342 7.020824 3.706416 35 H 2.121051 4.272452 4.332268 9.781110 5.694181 36 H 3.491442 1.081058 2.215522 6.611645 2.942264 37 H 4.824478 2.746881 2.727973 4.584402 2.163215 38 H 6.862376 5.077626 4.648240 2.673125 3.409001 39 H 6.175216 5.882383 4.631249 2.673440 3.409764 40 H 3.766964 4.026881 2.681387 4.593311 2.152999 41 H 4.889191 7.110241 6.236236 9.646784 6.839684 42 H 7.644923 10.048578 9.603924 13.824362 10.567539 43 H 6.510092 8.765732 8.639058 13.542078 9.826075 44 H 3.359280 5.080064 4.953187 9.799770 6.063419 45 H 2.559114 3.872549 3.486213 8.044697 4.415631 46 H 2.756284 4.797752 4.168789 8.517904 5.050190 47 H 2.702931 4.532663 4.420975 9.432968 5.596819 48 H 3.435156 5.726838 5.396878 10.189247 6.502773 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411228 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967978 8.999643 8.949174 7.849386 6.649528 27 C 8.626949 9.520546 9.268553 8.057351 6.989103 28 C 10.013246 10.904848 10.627425 9.395435 8.354283 29 C 10.780188 11.772926 11.622209 10.444000 9.319456 30 C 10.267463 11.363564 11.376841 10.291307 9.073639 31 C 8.911901 10.034653 10.110749 9.076578 7.823970 32 H 7.865388 8.297423 8.020974 7.270820 6.783073 33 H 9.012762 9.970619 10.030390 9.139847 8.091162 34 H 5.029805 5.920528 5.767948 4.661176 3.470787 35 H 6.797958 8.064102 8.383658 7.524502 6.151328 36 H 2.940043 4.261536 5.278861 5.290431 4.290539 37 H 1.085433 2.135515 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144949 1.084694 41 H 8.174254 8.951520 8.567814 7.305553 6.341029 42 H 11.858754 12.839031 12.658809 11.460788 10.359799 43 H 11.003320 12.152301 12.248384 11.207899 9.956662 44 H 7.008993 8.164329 8.484999 7.726780 6.498037 45 H 5.334386 6.431919 6.740069 6.042504 4.861857 46 H 6.414691 7.393624 7.255639 6.089194 4.861871 47 H 6.811100 7.960422 8.092335 7.110068 5.798248 48 H 7.818067 8.910432 8.888891 7.764421 6.488264 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507296 5.412224 6.187545 6.972846 7.047371 33 H 3.029397 3.508776 3.876228 3.858897 3.416969 34 H 3.192586 3.612349 4.998958 5.878806 5.632094 35 H 2.761867 4.048081 5.009124 5.062323 4.101983 36 H 7.271814 8.289960 9.586953 10.019028 9.199575 37 H 8.272366 9.073384 10.446769 11.099633 10.461949 38 H 9.975262 10.539591 11.924882 12.764240 12.310583 39 H 8.075250 8.096816 9.378969 10.520015 10.510152 40 H 5.840289 6.067373 7.410398 8.422123 8.265131 41 H 2.147221 1.082981 2.149436 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383489 2.165420 1.084906 44 H 2.739430 3.977596 4.907965 4.960371 4.030945 45 H 3.453173 4.465099 5.683946 6.108620 5.413810 46 H 3.330033 3.685489 4.786077 5.491232 5.257724 47 H 4.009206 4.748954 5.679608 6.002462 5.433545 48 H 2.665091 3.207624 3.966939 4.283529 3.885934 31 32 33 34 35 31 C 0.000000 32 H 6.363731 0.000000 33 H 2.966033 4.162851 0.000000 34 H 4.428285 4.985624 4.936297 0.000000 35 H 2.822196 7.099962 4.713787 3.478325 0.000000 36 H 7.829355 8.731969 8.488231 5.171439 5.219357 37 H 9.082496 8.325760 9.186865 5.558687 6.815443 38 H 10.966880 9.046323 10.806828 6.942788 8.936766 39 H 9.374284 7.323937 9.421135 4.961532 8.060669 40 H 7.073770 6.435774 7.515803 2.703042 5.604243 41 H 3.371248 5.057615 4.094050 3.176229 4.531427 42 H 3.392061 7.729944 4.620949 6.934222 6.071509 43 H 2.137773 7.851814 3.940332 6.552802 4.572823 44 H 2.797357 5.163321 2.684256 3.641853 2.564917 45 H 4.096417 4.613591 3.793028 2.552824 3.055636 46 H 4.260105 7.310225 6.158653 2.615572 3.063796 47 H 4.433335 8.529889 6.745864 3.862378 2.517328 48 H 3.079621 7.765001 5.621527 3.717257 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324846 0.000000 38 H 4.726962 2.462525 0.000000 39 H 6.304209 4.963924 4.307899 0.000000 40 H 4.757360 4.302272 4.962781 2.477741 0.000000 41 H 8.185446 8.731997 9.991579 7.243202 5.377435 42 H 11.087161 12.184156 13.834828 11.494569 9.442841 43 H 9.714938 11.114605 13.068616 11.478517 9.188233 44 H 5.965973 7.011592 8.965290 8.253404 6.074685 45 H 4.771306 5.428327 7.243973 6.627384 4.575214 46 H 5.813990 6.860846 8.424719 6.308648 3.967740 47 H 5.432688 7.011837 8.900467 7.515355 5.117007 48 H 6.732076 8.111633 9.907422 8.018037 5.634602 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465625 5.956985 4.509842 0.000000 45 H 4.539659 7.164248 6.067673 1.773165 0.000000 46 H 3.523837 6.455145 6.092754 4.758795 4.400552 47 H 4.916976 6.925707 6.014404 4.911380 4.844924 48 H 3.563085 5.188412 4.586175 4.420201 4.745670 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327056 0.0737501 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8659887740 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8115823255 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= -0.000020 -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 3.11D-15 for 88. 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 3.11D-15 for 88. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2769 367. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000148 -0.000003060 -0.000001800 2 9 -0.000000390 -0.000001633 -0.000000926 3 9 0.000002219 0.000002620 0.000001234 4 8 0.000000676 0.000000744 0.000000263 5 7 -0.000002209 0.000000894 0.000000661 6 7 -0.000001944 0.000001251 0.000001329 7 7 -0.000002849 0.000001962 0.000001699 8 7 0.000000409 -0.000000918 -0.000000665 9 7 0.000000053 0.000002001 0.000001155 10 6 -0.000002762 0.000002451 0.000002125 11 6 -0.000002418 0.000001245 0.000001333 12 6 -0.000001490 -0.000000543 -0.000000092 13 6 0.000000213 -0.000000112 -0.000000174 14 6 0.000000799 -0.000001285 -0.000000954 15 6 0.000002283 -0.000001028 -0.000001039 16 6 0.000000231 -0.000001675 -0.000001214 17 6 -0.000000441 -0.000002508 -0.000001690 18 6 -0.000000029 -0.000001414 -0.000000638 19 6 0.000000308 0.000001321 0.000001053 20 6 0.000000035 -0.000000661 -0.000000368 21 6 -0.000000718 -0.000001005 -0.000000694 22 6 -0.000000584 -0.000000419 -0.000000142 23 6 -0.000000094 0.000000765 0.000000431 24 6 0.000000782 0.000001092 0.000000497 25 6 0.000000731 0.000000390 0.000000124 26 6 0.000000442 0.000000196 0.000000024 27 6 0.000001342 0.000001245 0.000000467 28 6 0.000001227 0.000001614 0.000000930 29 6 0.000001216 0.000000859 0.000000277 30 6 0.000000557 -0.000000245 -0.000000248 31 6 -0.000000072 -0.000000494 -0.000000298 32 1 -0.000002995 0.000003055 0.000002454 33 1 -0.000002274 0.000000707 0.000000905 34 1 0.000000616 0.000000343 0.000000340 35 1 0.000000324 -0.000001942 -0.000001355 36 1 -0.000000621 -0.000003146 -0.000001886 37 1 -0.000001278 -0.000001865 -0.000000965 38 1 -0.000001208 -0.000000671 -0.000000198 39 1 0.000001382 0.000001903 0.000001003 40 1 0.000001323 0.000000703 0.000000187 41 1 0.000001423 0.000001860 0.000000910 42 1 0.000001349 0.000001143 0.000000511 43 1 0.000000128 -0.000000816 -0.000000538 44 1 -0.000001895 -0.000001003 -0.000000411 45 1 -0.000001705 -0.000000568 -0.000000034 46 1 0.000002732 -0.000000438 -0.000000758 47 1 0.000002719 -0.000001955 -0.000001729 48 1 0.000002604 -0.000000955 -0.000001095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003146 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000278 RMS 0.000000056 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= 4.87D-11 DEPred=-1.37D-11 R=-3.55D+00 Trust test=-3.55D+00 RLast= 8.53D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-5.60935804D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.39759523D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003036 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 0.00000 0.00000 0.00000 0.00000 3.27922 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R4 2.54428 0.00000 0.00000 0.00000 0.00000 2.54429 R5 2.65515 0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.84976 0.00000 0.00000 0.00000 0.00000 1.84976 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54119 -0.00000 0.00000 -0.00000 -0.00000 2.54119 R9 2.72580 0.00000 0.00000 0.00000 0.00000 2.72580 R10 2.49746 0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49830 -0.00000 0.00000 -0.00000 -0.00000 2.49830 R13 2.46475 0.00000 0.00000 -0.00000 -0.00000 2.46475 R14 2.60059 0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70029 0.00000 0.00000 0.00000 0.00000 2.70029 R33 2.65167 -0.00000 0.00000 -0.00000 -0.00000 2.65167 R34 2.65127 -0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 -0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65140 -0.00000 0.00000 -0.00000 -0.00000 2.65140 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64971 0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 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 1.56443 0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85047 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 0.00100 D104 3.13693 -0.00000 0.00000 -0.00000 -0.00000 3.13693 D105 -0.02773 -0.00000 0.00000 -0.00000 -0.00000 -0.02773 D106 3.10241 -0.00000 0.00000 -0.00000 -0.00000 3.10240 D107 -3.13141 0.00000 0.00000 0.00000 0.00000 -3.13141 D108 -0.00128 -0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.13922 -0.00000 0.00000 -0.00000 -0.00000 3.13922 D110 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D111 0.00334 -0.00000 0.00000 -0.00000 -0.00000 0.00334 D112 -3.13584 0.00000 0.00000 0.00000 0.00000 -3.13584 D113 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D114 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D115 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 D116 3.14016 -0.00000 0.00000 -0.00000 -0.00000 3.14016 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D120 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13079 -0.00000 0.00000 -0.00000 -0.00000 3.13078 D122 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 -0.00000 -0.00000 -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 0.000030 0.000004 NO Predicted change in Energy=-2.185064D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995439 7.984305 6.706317 2 9 0 -2.014302 10.796729 2.824211 3 9 0 2.463750 9.476371 0.054288 4 8 0 1.049218 8.394192 4.507370 5 7 0 1.083029 11.160042 5.095506 6 7 0 2.108705 10.875577 5.924521 7 7 0 2.700835 12.490071 4.453911 8 7 0 -0.529432 7.361491 6.476604 9 7 0 3.814980 4.264215 11.912592 10 6 0 3.051098 11.700004 5.501632 11 6 0 1.454040 12.115016 4.224473 12 6 0 -0.144469 10.404105 5.144609 13 6 0 -0.084087 9.167658 4.204844 14 6 0 -1.387650 8.322014 4.372605 15 6 0 -1.376620 7.099750 3.447388 16 6 0 -1.519682 7.874234 5.800090 17 6 0 -2.201414 7.296726 8.061963 18 6 0 -0.888169 7.035720 7.764636 19 6 0 3.016081 4.736441 11.211060 20 6 0 0.111760 6.450620 8.664184 21 6 0 -0.089850 6.417318 10.052428 22 6 0 0.857275 5.852860 10.892015 23 6 0 2.034523 5.316010 10.349380 24 6 0 2.251837 5.351004 8.964597 25 6 0 1.295134 5.914771 8.134201 26 6 0 0.062862 9.644518 2.768863 27 6 0 1.203657 9.323513 2.033394 28 6 0 1.350580 9.800500 0.738777 29 6 0 0.394188 10.599691 0.128434 30 6 0 -0.749338 10.926288 0.851624 31 6 0 -0.894012 10.448218 2.145032 32 1 0 4.024368 11.736150 5.972208 33 1 0 0.792743 12.501768 3.462277 34 1 0 0.850019 7.941960 5.352328 35 1 0 -2.242495 8.956739 4.125402 36 1 0 -2.739544 7.104424 8.979635 37 1 0 -0.985661 6.851898 10.484661 38 1 0 0.697501 5.832438 11.965100 39 1 0 3.163794 4.934597 8.549070 40 1 0 1.454539 5.937008 7.061514 41 1 0 1.972616 8.706135 2.481048 42 1 0 0.543399 10.955667 -0.885220 43 1 0 -1.529817 11.547838 0.425538 44 1 0 -0.974933 11.057080 4.874126 45 1 0 -0.276420 10.078949 6.177757 46 1 0 -0.498364 6.482899 3.651092 47 1 0 -2.273722 6.494753 3.601387 48 1 0 -1.346463 7.412744 2.400485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893169 0.000000 3 F 8.733756 5.428514 0.000000 4 O 4.621972 4.241504 4.796036 0.000000 5 N 5.414233 3.858009 5.491359 2.827892 0.000000 6 N 5.918018 5.159198 6.045120 3.047639 1.349147 7 N 7.604130 5.268381 5.338097 4.416664 2.190415 8 N 2.553793 5.229309 7.394458 2.726993 4.351604 9 N 9.344848 12.619546 13.023508 8.918714 10.074158 10 C 7.198493 5.800238 5.912959 3.990548 2.080816 11 C 6.558977 3.965855 5.037104 3.753457 1.344738 12 C 4.052455 3.005774 5.794382 2.422955 1.442429 13 C 4.016673 2.878498 4.879948 1.405044 2.474881 14 C 2.853987 2.985704 5.900313 2.441659 3.831611 15 C 3.744814 3.802977 5.648885 2.946834 5.025150 16 C 1.735287 4.200177 7.172783 2.922452 4.250539 17 C 1.714939 6.302307 9.520371 4.940260 5.874746 18 C 2.541740 6.310402 8.754520 4.026002 5.293384 19 C 8.184113 11.505263 12.134479 7.885883 9.077409 20 C 3.979965 7.583804 9.424295 4.683524 5.988112 21 C 4.700464 8.667750 10.762968 5.996096 6.959896 22 C 6.075075 9.888238 11.539797 6.874511 7.862358 23 C 6.759603 10.151819 11.112235 6.676459 7.915886 24 C 6.290311 9.249875 9.821261 5.529390 7.076786 25 C 4.973012 7.936112 8.907057 4.400217 6.065602 26 C 5.254813 2.375976 3.627872 2.357673 2.958178 27 C 6.423558 3.626433 2.351183 2.647272 3.572663 28 C 7.602498 4.082148 1.346378 4.033710 4.571764 29 C 7.848462 3.620339 2.355936 4.946551 5.045819 30 C 6.926591 2.346916 3.614131 4.796957 4.628471 31 C 5.593941 1.355652 4.073115 3.684536 3.622248 32 H 7.993306 6.874440 6.524102 4.708073 3.122817 33 H 6.729159 3.345712 4.853832 4.246196 2.133525 34 H 4.077085 4.769215 5.746980 0.978850 3.236712 35 H 2.858964 2.265112 6.244416 3.361210 4.105455 36 H 2.451050 7.214453 10.600105 6.001614 6.793126 37 H 4.426900 8.677689 11.295087 6.499801 7.202956 38 H 6.776661 10.749601 12.580355 7.893290 8.701915 39 H 7.115660 9.692847 9.658111 5.724995 7.417066 40 H 4.911201 7.321508 7.914974 3.567308 5.593147 41 H 6.561669 4.514848 2.592999 2.248545 3.694376 42 H 8.887282 4.508544 2.599758 5.991413 6.008498 43 H 7.368514 2.559789 4.514131 5.766997 5.365254 44 H 4.108687 2.313055 6.128134 3.364917 2.072394 45 H 3.472747 3.844700 6.735615 2.717703 2.046492 46 H 4.221848 4.646604 5.538230 2.604085 5.144201 47 H 3.518555 4.379303 6.626885 3.933269 5.938442 48 H 4.646072 3.475184 4.927568 3.337887 5.216111 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428697 6.389699 0.000000 9 N 9.081766 11.159658 7.616889 0.000000 10 C 1.321598 1.358164 5.709069 9.847583 0.000000 11 C 2.203397 1.322046 5.621588 11.239052 2.086615 12 C 2.430502 3.595007 3.343637 9.958970 3.466766 13 C 3.268427 4.342379 2.936233 9.932565 4.233653 14 C 4.599307 5.839094 2.466973 10.019207 5.691046 15 C 5.704432 6.833322 3.156325 10.327277 6.707231 16 C 4.710491 6.397727 1.304289 8.879951 5.968050 17 C 5.996161 8.001307 2.305012 7.760184 7.316627 18 C 5.206897 7.320642 1.376171 6.856120 6.511110 19 C 8.152289 10.289666 6.471215 1.163350 9.004999 20 C 5.574386 7.804145 2.454856 5.389467 6.796872 21 C 6.461372 8.718351 3.724408 4.831537 7.647357 22 C 7.174242 9.428705 4.867728 3.509044 8.249739 23 C 7.105889 9.309548 5.075062 2.592283 8.080190 24 C 6.307412 8.456605 4.238823 3.509302 7.276039 25 C 5.491282 7.665188 2.858263 4.832204 6.594146 26 C 3.957165 4.230302 4.394357 11.253170 4.541211 27 C 4.285894 4.257645 5.157058 11.402371 4.592323 28 C 5.349999 4.781129 6.511979 12.711328 5.402283 29 C 6.050645 5.253942 7.185977 13.809650 6.094351 30 C 5.822823 5.227388 6.663073 13.695299 6.055124 31 C 4.845976 4.735294 5.331352 12.482857 5.328942 32 H 2.100625 2.150666 6.334757 9.547870 1.081667 33 H 3.230929 2.150416 6.103832 12.181914 3.146738 34 H 3.243117 4.991793 1.871850 8.084174 4.357745 35 H 5.084458 6.085135 3.317764 10.924885 6.118958 36 H 6.860090 8.892980 3.349006 7.722099 8.169908 37 H 6.823486 9.041527 4.066000 5.637486 8.039287 38 H 7.994582 10.235008 5.828118 3.490094 9.041249 39 H 6.580024 8.606385 4.881071 3.490950 7.420938 40 H 5.109809 7.162087 2.511456 5.648263 6.180159 41 H 4.072162 4.329049 4.902324 10.586736 4.387517 42 H 6.987787 5.959466 8.262295 14.807524 6.901772 43 H 6.627940 5.917263 7.425744 14.614049 6.839201 44 H 3.262682 3.967532 4.052627 10.891569 4.125050 45 H 2.527363 4.201095 2.745524 9.134496 3.762624 46 H 5.591145 6.853138 2.959123 9.580181 6.575816 47 H 6.617721 7.836891 3.472846 10.541524 7.685004 48 H 6.028949 6.810024 4.157513 11.270932 6.880135 11 12 13 14 15 11 C 0.000000 12 C 2.515770 0.000000 13 C 3.324626 1.554222 0.000000 14 C 4.741730 2.544915 1.562861 0.000000 15 C 5.811143 3.913759 2.553551 1.532996 0.000000 16 C 5.413855 2.953153 2.505731 1.501884 2.481028 17 C 7.162722 4.732629 4.781299 3.914689 4.691842 18 C 6.619512 4.331703 4.226562 3.661955 4.345264 19 C 10.280843 8.883317 8.850637 8.888962 9.227982 20 C 7.321074 5.299349 5.225549 4.916096 5.463663 21 C 8.295325 6.323301 6.462092 6.129645 6.763730 22 C 9.166615 7.399324 7.522785 7.323873 7.871943 23 C 9.169401 7.597786 7.555066 7.514597 7.902855 24 C 8.298018 6.772622 6.532888 6.569563 6.831062 25 C 7.331730 5.582494 5.284257 5.209775 5.523465 26 C 3.187089 2.502824 1.520208 2.534757 3.001391 27 C 3.557529 3.558761 2.529382 3.631774 3.688133 28 C 4.185423 4.691574 3.804258 4.784196 4.697685 29 C 4.494111 5.048803 4.347020 5.135732 5.138171 30 C 4.200484 4.366722 3.844402 4.425719 4.666247 31 C 3.551850 3.092122 2.557076 3.118733 3.625089 32 H 3.131246 4.454039 5.157531 6.595832 7.552588 33 H 1.080664 2.847595 3.526546 4.801370 5.821353 34 H 4.364779 2.663515 1.921356 2.472137 3.048940 35 H 4.863014 2.745062 2.170144 1.093044 2.158205 36 H 8.081073 5.685924 5.840121 4.953268 5.697661 37 H 8.534782 6.468534 6.753642 6.299212 7.052481 38 H 9.998022 8.253978 8.482697 8.257834 8.857735 39 H 8.554754 7.242270 6.880395 7.045077 7.164525 40 H 6.798278 5.117255 4.578758 4.582197 4.735962 41 H 3.863796 3.802592 2.722958 3.875168 3.838185 42 H 5.318112 6.093949 5.431341 6.189491 6.109505 43 H 4.863847 5.049450 4.694523 5.099557 5.379640 44 H 2.727854 1.090508 2.193504 2.811128 4.225800 45 H 3.309891 1.091115 2.181703 2.753221 4.188195 46 H 5.988437 4.210901 2.772398 2.166508 1.092399 47 H 6.772872 4.711506 3.507575 2.172276 1.092945 48 H 5.768978 4.233585 2.815853 2.172032 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726414 6.610153 5.692775 0.000000 20 C 3.590448 2.535615 1.466760 4.226117 0.000000 21 C 4.716927 3.032163 2.500745 3.716797 1.403202 22 C 5.971898 4.410161 3.771767 2.451250 2.424116 23 C 6.314501 5.205639 4.263851 1.428933 2.797185 24 C 5.532192 4.942876 3.760028 2.451194 2.424733 25 C 4.148585 3.760435 2.481918 3.717147 1.402993 26 C 3.850544 6.217394 5.715596 10.202030 6.705087 27 C 4.868777 7.214293 6.515894 10.419005 7.308429 28 C 6.129094 8.515550 7.875196 11.751055 8.693012 29 C 6.577134 8.977060 8.523961 12.809239 9.494924 30 C 5.864792 8.201904 7.933822 12.641618 9.044843 31 C 4.514012 6.830173 6.574582 11.406405 7.713087 32 H 6.758736 7.926911 7.031348 8.801031 7.105776 33 H 5.676861 7.564030 7.156357 11.193175 8.008743 34 H 2.412583 4.131548 3.108343 7.020820 3.706415 35 H 2.121051 4.272452 4.332268 9.781109 5.694181 36 H 3.491443 1.081058 2.215521 6.611643 2.942262 37 H 4.824474 2.746888 2.727972 4.584404 2.163214 38 H 6.862374 5.077630 4.648240 2.673126 3.409001 39 H 6.175217 5.882380 4.631248 2.673439 3.409764 40 H 3.766964 4.026875 2.681385 4.593311 2.152999 41 H 4.889197 7.110244 6.236239 9.646782 6.839686 42 H 7.644927 10.048578 9.603925 13.824359 10.567539 43 H 6.510091 8.765727 8.639056 13.542075 9.826072 44 H 3.359266 5.080041 4.953172 9.799765 6.063408 45 H 2.559121 3.872544 3.486210 8.044693 4.415628 46 H 2.756283 4.797757 4.168789 8.517896 5.050187 47 H 2.702932 4.532673 4.420978 9.432964 5.596820 48 H 3.435155 5.726843 5.396879 10.189240 6.502771 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403059 0.000000 24 C 2.793545 2.431379 1.402168 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967965 8.999631 8.949172 7.849395 6.649539 27 C 8.626937 9.520535 9.268551 8.057362 6.989116 28 C 10.013234 10.904836 10.627423 9.395445 8.354296 29 C 10.780176 11.772915 11.622208 10.444010 9.319468 30 C 10.267450 11.363552 11.376839 10.291315 9.073649 31 C 8.911887 10.034641 10.110747 9.076586 7.823979 32 H 7.865428 8.297474 8.021055 7.270924 6.783169 33 H 9.012746 9.970614 10.030420 9.139907 8.091218 34 H 5.029793 5.920517 5.767945 4.661183 3.470798 35 H 6.797954 8.064099 8.383657 7.524504 6.151330 36 H 2.940048 4.261539 5.278858 5.290425 4.290532 37 H 1.085433 2.135516 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144950 1.084695 41 H 8.174242 8.951510 8.567813 7.305564 6.341044 42 H 11.858742 12.839019 12.658808 11.460798 10.359811 43 H 11.003306 12.152288 12.248381 11.207907 9.956670 44 H 7.008964 8.164305 8.484993 7.726790 6.498048 45 H 5.334363 6.431898 6.740065 6.042517 4.861875 46 H 6.414693 7.393623 7.255633 6.089181 4.861859 47 H 6.811110 7.960429 8.092331 7.110054 5.798234 48 H 7.818067 8.910431 8.888886 7.764412 6.488255 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789203 2.385327 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507256 5.412161 6.187461 6.972764 7.047306 33 H 3.029426 3.508826 3.876271 3.858918 3.416967 34 H 3.192587 3.612350 4.998959 5.878808 5.632095 35 H 2.761867 4.048084 5.009127 5.062325 4.101983 36 H 7.271812 8.289961 9.586954 10.019028 9.199572 37 H 8.272344 9.073363 10.446748 11.099611 10.461927 38 H 9.975245 10.539573 11.924863 12.764222 12.310565 39 H 8.075267 8.096836 9.378989 10.520034 10.510168 40 H 5.840312 6.067400 7.410424 8.422146 8.265151 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413271 3.873590 3.383488 2.165421 1.084906 44 H 2.739431 3.977596 4.907964 4.960371 4.030946 45 H 3.453173 4.465093 5.683939 6.108616 5.413809 46 H 3.330036 3.685499 4.786089 5.491242 5.257729 47 H 4.009207 4.748963 5.679619 6.002471 5.433548 48 H 2.665092 3.207632 3.966950 4.283539 3.885938 31 32 33 34 35 31 C 0.000000 32 H 6.363687 0.000000 33 H 2.966032 4.162851 0.000000 34 H 4.428286 4.985642 4.936337 0.000000 35 H 2.822194 7.099958 4.713771 3.478328 0.000000 36 H 7.829351 8.732011 8.488204 5.171439 5.219359 37 H 9.082473 8.325776 9.186818 5.558669 6.815436 38 H 10.966862 9.046359 10.806805 6.942773 8.936762 39 H 9.374300 7.324065 9.421222 4.961547 8.060672 40 H 7.073789 6.435888 7.515887 2.703071 5.604247 41 H 3.371248 5.057556 4.094110 3.176230 4.531431 42 H 3.392062 7.729852 4.620966 6.934223 6.071511 43 H 2.137773 7.851750 3.940311 6.552804 4.572821 44 H 2.797358 5.163325 2.684235 3.641854 2.564905 45 H 4.096419 4.613604 3.793019 2.552826 3.055646 46 H 4.260106 7.310220 6.158684 2.615568 3.063796 47 H 4.433334 8.529887 6.745872 3.862377 2.517328 48 H 3.079621 7.764977 5.621545 3.717254 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324861 0.000000 38 H 4.726968 2.462526 0.000000 39 H 6.304200 4.963924 4.307898 0.000000 40 H 4.757350 4.302271 4.962782 2.477742 0.000000 41 H 8.185448 8.731977 9.991561 7.243224 5.377465 42 H 11.087161 12.184135 13.834809 11.494589 9.442864 43 H 9.714934 11.114581 13.068597 11.478533 9.188251 44 H 5.965949 7.011546 8.965257 8.253428 6.074712 45 H 4.771300 5.428287 7.243943 6.627409 4.575250 46 H 5.813996 6.860852 8.424721 6.308631 3.967720 47 H 5.432701 7.011856 8.900479 7.515334 5.116980 48 H 6.732083 8.111635 9.907422 8.018025 5.634589 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523287 0.000000 44 H 4.465625 5.956986 4.509842 0.000000 45 H 4.539651 7.164243 6.067674 1.773165 0.000000 46 H 3.523850 6.455156 6.092757 4.758787 4.400553 47 H 4.916986 6.925718 6.014406 4.911369 4.844931 48 H 3.563094 5.188423 4.586178 4.420194 4.745674 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327060 0.0737500 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8661200199 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8117135181 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= 0.000025 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 3.77D-15 for 2029. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2252 853. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2029. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 2836 2429. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000275 -0.000002960 -0.000001964 2 9 -0.000000639 -0.000001546 -0.000000892 3 9 0.000001963 0.000002645 0.000001387 4 8 0.000000582 0.000000723 0.000000553 5 7 -0.000001853 0.000000443 0.000000938 6 7 -0.000002598 0.000001629 0.000001383 7 7 -0.000002858 0.000002381 0.000002124 8 7 0.000000541 -0.000000874 -0.000000622 9 7 0.000000191 0.000001958 0.000001304 10 6 -0.000002659 0.000002143 0.000001666 11 6 -0.000002249 0.000001075 0.000000913 12 6 -0.000001374 -0.000000143 0.000000165 13 6 -0.000000004 -0.000000251 -0.000000064 14 6 0.000000748 -0.000001289 -0.000000988 15 6 0.000002307 -0.000001320 -0.000001289 16 6 0.000000479 -0.000001538 -0.000000979 17 6 -0.000000232 -0.000002614 -0.000001414 18 6 0.000000017 -0.000001356 -0.000001114 19 6 0.000000014 0.000001401 0.000000802 20 6 0.000000027 -0.000000688 -0.000000542 21 6 -0.000000647 -0.000001135 -0.000000401 22 6 -0.000000903 -0.000000268 -0.000000062 23 6 0.000000234 0.000000659 0.000000339 24 6 0.000000838 0.000001092 0.000000529 25 6 0.000000763 0.000000463 0.000000141 26 6 0.000000572 0.000000156 -0.000000000 27 6 0.000000972 0.000001278 0.000000734 28 6 0.000001789 0.000001538 0.000000478 29 6 0.000001007 0.000000856 0.000000450 30 6 0.000000319 -0.000000186 -0.000000193 31 6 0.000000432 -0.000000599 -0.000000470 32 1 -0.000003018 0.000003038 0.000002523 33 1 -0.000002323 0.000000665 0.000000808 34 1 0.000000451 0.000000616 -0.000000018 35 1 0.000000397 -0.000002021 -0.000001295 36 1 -0.000000802 -0.000003128 -0.000001880 37 1 -0.000001306 -0.000001912 -0.000000963 38 1 -0.000001239 -0.000000697 -0.000000212 39 1 0.000001386 0.000001951 0.000000968 40 1 0.000001348 0.000000696 0.000000251 41 1 0.000001487 0.000001828 0.000000913 42 1 0.000001386 0.000001142 0.000000444 43 1 0.000000190 -0.000000818 -0.000000560 44 1 -0.000001764 -0.000001038 -0.000000215 45 1 -0.000001703 -0.000000720 -0.000000165 46 1 0.000002684 -0.000000420 -0.000000758 47 1 0.000002736 -0.000001893 -0.000001699 48 1 0.000002585 -0.000000965 -0.000001054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003128 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 0.000000298 RMS 0.000000065 Search for a local minimum. Step number 147 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 147 DE= -2.18D-11 DEPred=-2.19D-11 R= 9.99D-01 Trust test= 9.99D-01 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-7.08184444D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.39759572D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003339 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 -0.00000 0.00000 -0.00000 -0.00000 3.27922 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R4 2.54429 -0.00000 0.00000 -0.00000 -0.00000 2.54428 R5 2.65515 -0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.84976 -0.00000 0.00000 -0.00000 -0.00000 1.84976 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54119 0.00000 0.00000 0.00000 0.00000 2.54119 R9 2.72580 -0.00000 0.00000 -0.00000 -0.00000 2.72580 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49830 0.00000 0.00000 0.00000 0.00000 2.49830 R13 2.46475 0.00000 0.00000 0.00000 0.00000 2.46475 R14 2.60059 -0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 -0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70029 -0.00000 0.00000 -0.00000 -0.00000 2.70029 R33 2.65167 0.00000 0.00000 0.00000 0.00000 2.65167 R34 2.65127 0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65140 0.00000 0.00000 0.00000 0.00000 2.65140 R38 2.05055 0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64971 0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 -0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 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 1.56443 -0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85047 -0.00000 0.00000 -0.00000 -0.00000 1.85047 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11244 -0.00000 0.00000 -0.00000 -0.00000 2.11243 A5 2.25108 0.00000 0.00000 0.00000 0.00000 2.25108 A6 1.78642 0.00000 0.00000 0.00000 0.00000 1.78642 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96125 -0.00000 0.00000 -0.00000 -0.00000 1.96125 A9 2.01067 0.00000 0.00000 -0.00000 -0.00000 2.01067 A10 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A11 2.15103 0.00000 0.00000 0.00000 0.00000 2.15103 A12 1.92757 -0.00000 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 1.94258 -0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90267 0.00000 0.00000 0.00000 0.00000 1.90267 A17 1.86640 0.00000 0.00000 -0.00000 -0.00000 1.86640 A18 1.93474 0.00000 0.00000 0.00000 0.00000 1.93475 A19 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91787 A20 1.89779 -0.00000 0.00000 0.00000 0.00000 1.89779 A21 1.91674 -0.00000 0.00000 -0.00000 -0.00000 1.91674 A22 1.93029 -0.00000 0.00000 -0.00000 -0.00000 1.93029 A23 1.87349 0.00000 0.00000 0.00000 0.00000 1.87349 A24 1.91044 0.00000 0.00000 0.00000 0.00000 1.91044 A25 1.90219 0.00000 0.00000 0.00000 0.00000 1.90219 A26 1.93024 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A27 1.93973 0.00000 0.00000 0.00000 0.00000 1.93973 A28 1.91418 -0.00000 0.00000 -0.00000 -0.00000 1.91418 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91406 -0.00000 0.00000 -0.00000 -0.00000 1.91405 A31 1.90935 -0.00000 0.00000 -0.00000 -0.00000 1.90935 A32 1.89583 0.00000 0.00000 -0.00000 -0.00000 1.89582 A33 1.92139 0.00000 0.00000 -0.00000 -0.00000 1.92139 A34 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A35 1.92829 0.00000 0.00000 -0.00000 -0.00000 1.92829 A36 1.89764 0.00000 0.00000 0.00000 0.00000 1.89764 A37 1.89452 0.00000 0.00000 0.00000 0.00000 1.89452 A38 1.89240 0.00000 0.00000 0.00000 0.00000 1.89240 A39 1.98203 0.00000 0.00000 0.00000 0.00000 1.98203 A40 2.15582 -0.00000 0.00000 -0.00000 -0.00000 2.15581 A41 2.14534 -0.00000 0.00000 0.00000 0.00000 2.14534 A42 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10815 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A44 2.24822 0.00000 0.00000 0.00000 0.00000 2.24822 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08372 0.00000 0.00000 0.00000 0.00000 2.08372 A47 2.20895 -0.00000 0.00000 -0.00000 -0.00000 2.20894 A48 2.11562 -0.00000 0.00000 -0.00000 -0.00000 2.11562 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07813 -0.00000 0.00000 -0.00000 -0.00000 2.07813 A51 2.10696 0.00000 0.00000 0.00000 0.00000 2.10696 A52 2.09791 0.00000 0.00000 0.00000 0.00000 2.09791 A53 2.07814 -0.00000 0.00000 -0.00000 -0.00000 2.07814 A54 2.08860 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A55 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A56 2.09302 0.00000 0.00000 -0.00000 -0.00000 2.09302 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09348 0.00000 0.00000 0.00000 0.00000 2.09348 A59 2.09722 0.00000 0.00000 -0.00000 -0.00000 2.09722 A60 2.08824 -0.00000 0.00000 -0.00000 -0.00000 2.08824 A61 2.09302 0.00000 0.00000 0.00000 0.00000 2.09302 A62 2.10192 -0.00000 0.00000 -0.00000 -0.00000 2.10192 A63 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A64 2.08253 0.00000 0.00000 0.00000 0.00000 2.08254 A65 2.09345 -0.00000 0.00000 -0.00000 -0.00000 2.09345 A66 2.10013 -0.00000 0.00000 0.00000 0.00000 2.10013 A67 2.13671 0.00000 0.00000 -0.00000 -0.00000 2.13671 A68 2.04572 -0.00000 0.00000 -0.00000 -0.00000 2.04572 A69 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08747 -0.00000 0.00000 -0.00000 -0.00000 2.08747 A71 2.10189 -0.00000 0.00000 -0.00000 -0.00000 2.10189 A72 2.07048 0.00000 0.00000 0.00000 0.00000 2.07048 A73 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A74 2.13573 -0.00000 0.00000 -0.00000 -0.00000 2.13573 A75 2.06327 0.00000 0.00000 0.00000 0.00000 2.06327 A76 2.10042 -0.00000 0.00000 -0.00000 -0.00000 2.10042 A77 2.11950 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0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D121 3.13078 0.00000 0.00000 0.00000 0.00000 3.13079 D122 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D123 -0.00976 0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000174 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.700727D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995441 7.984301 6.706313 2 9 0 -2.014305 10.796743 2.824211 3 9 0 2.463720 9.476343 0.054264 4 8 0 1.049213 8.394201 4.507365 5 7 0 1.083041 11.160032 5.095516 6 7 0 2.108685 10.875575 5.924572 7 7 0 2.700883 12.490027 4.453942 8 7 0 -0.529429 7.361503 6.476603 9 7 0 3.814989 4.264237 11.912594 10 6 0 3.051103 11.699979 5.501692 11 6 0 1.454092 12.114980 4.224472 12 6 0 -0.144469 10.404113 5.144604 13 6 0 -0.084092 9.167666 4.204839 14 6 0 -1.387654 8.322023 4.372603 15 6 0 -1.376629 7.099758 3.447387 16 6 0 -1.519682 7.874242 5.800089 17 6 0 -2.201414 7.296720 8.061958 18 6 0 -0.888167 7.035724 7.764633 19 6 0 3.016090 4.736459 11.211060 20 6 0 0.111764 6.450627 8.664181 21 6 0 -0.089864 6.417287 10.052421 22 6 0 0.857261 5.852833 10.892009 23 6 0 2.034531 5.316025 10.349378 24 6 0 2.251864 5.351056 8.964599 25 6 0 1.295159 5.914818 8.134203 26 6 0 0.062853 9.644523 2.768856 27 6 0 1.203640 9.323505 2.033380 28 6 0 1.350558 9.800485 0.738760 29 6 0 0.394166 10.599678 0.128420 30 6 0 -0.749353 10.926287 0.851616 31 6 0 -0.894021 10.448224 2.145028 32 1 0 4.024358 11.736124 5.972300 33 1 0 0.792824 12.501721 3.462244 34 1 0 0.850013 7.941971 5.352323 35 1 0 -2.242500 8.956747 4.125403 36 1 0 -2.739547 7.104413 8.979627 37 1 0 -0.985693 6.851834 10.484653 38 1 0 0.697472 5.832382 11.965091 39 1 0 3.163837 4.934681 8.549075 40 1 0 1.454578 5.937082 7.061518 41 1 0 1.972598 8.706125 2.481032 42 1 0 0.543372 10.955648 -0.885237 43 1 0 -1.529830 11.547839 0.425532 44 1 0 -0.974922 11.057099 4.874118 45 1 0 -0.276432 10.078955 6.177750 46 1 0 -0.498372 6.482906 3.651087 47 1 0 -2.273730 6.494762 3.601390 48 1 0 -1.346476 7.412751 2.400484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893177 0.000000 3 F 8.733750 5.428514 0.000000 4 O 4.621972 4.241504 4.796037 0.000000 5 N 5.414236 3.858024 5.491384 2.827877 0.000000 6 N 5.917997 5.159214 6.045198 3.047650 1.349147 7 N 7.604134 5.268418 5.338137 4.416634 2.190415 8 N 2.553793 5.229311 7.394452 2.726990 4.351584 9 N 9.344848 12.619548 13.023516 8.918718 10.074129 10 C 7.198477 5.800267 5.913040 3.990541 2.080815 11 C 6.558993 3.965886 5.037101 3.753418 1.344738 12 C 4.052464 3.005772 5.794391 2.422952 1.442429 13 C 4.016675 2.878497 4.879949 1.405044 2.474879 14 C 2.853986 2.985708 5.900305 2.441658 3.831610 15 C 3.744806 3.802983 5.648869 2.946837 5.025150 16 C 1.735287 4.200180 7.172777 2.922450 4.250529 17 C 1.714940 6.302314 9.520367 4.940261 5.874742 18 C 2.541740 6.310406 8.754516 4.026003 5.293370 19 C 8.184114 11.505266 12.134484 7.885886 9.077381 20 C 3.979965 7.583808 9.424294 4.683526 5.988092 21 C 4.700462 8.667764 10.762981 5.996110 6.959903 22 C 6.075073 9.888250 11.539811 6.874524 7.862357 23 C 6.759603 10.151822 11.112238 6.676462 7.915859 24 C 6.290313 9.249868 9.821250 5.529380 7.076733 25 C 4.973014 7.936104 8.907043 4.400203 6.065549 26 C 5.254814 2.375976 3.627872 2.357673 2.958191 27 C 6.423555 3.626432 2.351183 2.647273 3.572681 28 C 7.602495 4.082149 1.346377 4.033711 4.571789 29 C 7.848459 3.620339 2.355936 4.946552 5.045848 30 C 6.926592 2.346917 3.614131 4.796957 4.628497 31 C 5.593944 1.355652 4.073115 3.684536 3.622267 32 H 7.993280 6.874470 6.524212 4.708075 3.122816 33 H 6.729191 3.345744 4.853775 4.246143 2.133525 34 H 4.077082 4.769213 5.746980 0.978850 3.236691 35 H 2.858963 2.265118 6.244410 3.361209 4.105460 36 H 2.451049 7.214459 10.600101 6.001616 6.793125 37 H 4.426897 8.677713 11.295110 6.499824 7.202987 38 H 6.776659 10.749619 12.580377 7.893309 8.701930 39 H 7.115663 9.692832 9.658089 5.724975 7.416993 40 H 4.911206 7.321491 7.914945 3.567276 5.593068 41 H 6.561665 4.514848 2.592999 2.248546 3.694387 42 H 8.887280 4.508544 2.599758 5.991414 6.008529 43 H 7.368517 2.559790 4.514131 5.766998 5.365281 44 H 4.108713 2.313053 6.128135 3.364916 2.072396 45 H 3.472746 3.844690 6.735626 2.717704 2.046490 46 H 4.221841 4.646608 5.538212 2.604089 5.144195 47 H 3.518542 4.379310 6.626868 3.933270 5.938440 48 H 4.646065 3.475190 4.927551 3.337892 5.216116 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428666 6.389666 0.000000 9 N 9.081722 11.159585 7.616891 0.000000 10 C 1.321598 1.358164 5.709031 9.847510 0.000000 11 C 2.203397 1.322046 5.621565 11.239004 2.086615 12 C 2.430500 3.595007 3.343634 9.958969 3.466765 13 C 3.268441 4.342375 2.936232 9.932569 4.233661 14 C 4.599307 5.839094 2.466974 10.019210 5.691046 15 C 5.704442 6.833320 3.156328 10.327285 6.707236 16 C 4.710471 6.397714 1.304290 8.879953 5.968030 17 C 5.996130 8.001295 2.305012 7.760184 7.316597 18 C 5.206861 7.320613 1.376171 6.856121 6.511070 19 C 8.152244 10.289597 6.471216 1.163350 9.004927 20 C 5.574344 7.804101 2.454857 5.389468 6.796819 21 C 6.461354 8.718337 3.724411 4.831537 7.647330 22 C 7.174219 9.428678 4.867731 3.509043 8.249701 23 C 7.105843 9.309484 5.075063 2.592283 8.080121 24 C 6.307343 8.456509 4.238822 3.509303 7.275942 25 C 5.491211 7.665099 2.858261 4.832205 6.594054 26 C 3.957204 4.230321 4.394356 11.253175 4.541248 27 C 4.285954 4.257666 5.157054 11.402377 4.592378 28 C 5.350068 4.781171 6.511976 12.711335 5.402357 29 C 6.050708 5.253999 7.185975 13.809656 6.094426 30 C 5.822872 5.227444 6.663072 13.695304 6.055186 31 C 4.846011 4.735333 5.331352 12.482861 5.328986 32 H 2.100625 2.150666 6.334714 9.547776 1.081667 33 H 3.230928 2.150416 6.103814 12.181873 3.146738 34 H 3.243109 4.991755 1.871847 8.084180 4.357721 35 H 5.084458 6.085149 3.317764 10.924887 6.118964 36 H 6.860057 8.892971 3.349007 7.722101 8.169877 37 H 6.823489 9.041545 4.066006 5.637484 8.039287 38 H 7.994573 10.235001 5.828122 3.490093 9.041228 39 H 6.579938 8.606259 4.881068 3.490953 7.420817 40 H 5.109718 7.161970 2.511451 5.648264 6.180043 41 H 4.072223 4.329052 4.902319 10.586743 4.387565 42 H 6.987855 5.959531 8.262292 14.807529 6.901855 43 H 6.627984 5.917326 7.425744 14.614053 6.839262 44 H 3.262674 3.967540 4.052635 10.891574 4.125049 45 H 2.527347 4.201093 2.745517 9.134501 3.762614 46 H 5.591155 6.853124 2.959127 9.580191 6.575816 47 H 6.617723 7.836889 3.472848 10.541530 7.685004 48 H 6.028971 6.810032 4.157516 11.270941 6.880155 11 12 13 14 15 11 C 0.000000 12 C 2.515771 0.000000 13 C 3.324613 1.554222 0.000000 14 C 4.741728 2.544916 1.562860 0.000000 15 C 5.811135 3.913762 2.553552 1.532997 0.000000 16 C 5.413848 2.953154 2.505731 1.501884 2.481028 17 C 7.162726 4.732638 4.781303 3.914689 4.691837 18 C 6.619498 4.331707 4.226564 3.661955 4.345263 19 C 10.280798 8.883316 8.850641 8.888966 9.227989 20 C 7.321048 5.299352 5.225552 4.916098 5.463664 21 C 8.295330 6.323324 6.462108 6.129650 6.763728 22 C 9.166610 7.399342 7.522799 7.323878 7.871943 23 C 9.169361 7.597786 7.555069 7.514600 7.902860 24 C 8.297946 6.772603 6.532880 6.569563 6.831072 25 C 7.331662 5.582472 5.284245 5.209774 5.523475 26 C 3.187087 2.502826 1.520208 2.534755 3.001390 27 C 3.557518 3.558767 2.529382 3.631768 3.688124 28 C 4.185427 4.691582 3.804259 4.784190 4.697673 29 C 4.494132 5.048809 4.347020 5.135727 5.138161 30 C 4.200514 4.366726 3.844402 4.425717 4.666243 31 C 3.551872 3.092124 2.557076 3.118734 3.625090 32 H 3.131246 4.454037 5.157544 6.595832 7.552598 33 H 1.080664 2.847597 3.526521 4.801366 5.821336 34 H 4.364741 2.663510 1.921354 2.472134 3.048941 35 H 4.863027 2.745063 2.170143 1.093044 2.158205 36 H 8.081082 5.685935 5.840125 4.953267 5.697653 37 H 8.534818 6.468575 6.753667 6.299220 7.052475 38 H 9.998035 8.254007 8.482716 8.257841 8.857733 39 H 8.554655 7.242237 6.880377 7.045075 7.164539 40 H 6.798180 5.117214 4.578733 4.582193 4.735979 41 H 3.863771 3.802598 2.722959 3.875161 3.838174 42 H 5.318137 6.093956 5.431341 6.189486 6.109494 43 H 4.863886 5.049454 4.694523 5.099557 5.379638 44 H 2.727867 1.090508 2.193507 2.811140 4.225811 45 H 3.309895 1.091115 2.181702 2.753213 4.188190 46 H 5.988417 4.210903 2.772400 2.166508 1.092399 47 H 6.772868 4.711506 3.507575 2.172276 1.092945 48 H 5.768975 4.233588 2.815855 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726416 6.610153 5.692775 0.000000 20 C 3.590448 2.535614 1.466761 4.226117 0.000000 21 C 4.716929 3.032159 2.500745 3.716796 1.403202 22 C 5.971900 4.410158 3.771767 2.451250 2.424116 23 C 6.314502 5.205639 4.263852 1.428933 2.797185 24 C 5.532192 4.942879 3.760029 2.451195 2.424734 25 C 4.148585 3.760438 2.481919 3.717147 1.402993 26 C 3.850544 6.217396 5.715598 10.202034 6.705089 27 C 4.868772 7.214291 6.515892 10.419010 7.308429 28 C 6.129090 8.515549 7.875194 11.751060 8.693012 29 C 6.577131 8.977059 8.523960 12.809244 9.494924 30 C 5.864791 8.201906 7.933823 12.641622 9.044845 31 C 4.514013 6.830177 6.574584 11.406409 7.713089 32 H 6.758710 7.926866 7.031296 8.800938 7.105708 33 H 5.676862 7.564050 7.156354 11.193138 8.008728 34 H 2.412579 4.131547 3.108342 7.020825 3.706416 35 H 2.121051 4.272452 4.332268 9.781111 5.694182 36 H 3.491442 1.081058 2.215522 6.611645 2.942264 37 H 4.824479 2.746880 2.727973 4.584403 2.163215 38 H 6.862377 5.077625 4.648240 2.673125 3.409001 39 H 6.175216 5.882384 4.631249 2.673440 3.409764 40 H 3.766964 4.026882 2.681387 4.593311 2.152999 41 H 4.889191 7.110241 6.236237 9.646787 6.839685 42 H 7.644923 10.048577 9.603924 13.824364 10.567539 43 H 6.510091 8.765731 8.639058 13.542079 9.826075 44 H 3.359280 5.080065 4.953187 9.799770 6.063419 45 H 2.559112 3.872548 3.486212 8.044698 4.415631 46 H 2.756284 4.797752 4.168789 8.517904 5.050190 47 H 2.702931 4.532663 4.420974 9.432968 5.596819 48 H 3.435156 5.726838 5.396878 10.189248 6.502773 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411228 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967979 8.999645 8.949175 7.849386 6.649528 27 C 8.626951 9.520548 9.268555 8.057352 6.989103 28 C 10.013248 10.904850 10.627426 9.395435 8.354284 29 C 10.780189 11.772928 11.622211 10.444000 9.319456 30 C 10.267464 11.363566 11.376842 10.291307 9.073639 31 C 8.911902 10.034654 10.110750 9.076578 7.823969 32 H 7.865383 8.297418 8.020966 7.270810 6.783064 33 H 9.012763 9.970619 10.030388 9.139842 8.091157 34 H 5.029807 5.920529 5.767949 4.661176 3.470786 35 H 6.797959 8.064103 8.383658 7.524502 6.151328 36 H 2.940042 4.261536 5.278861 5.290432 4.290539 37 H 1.085433 2.135515 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413596 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144949 1.084694 41 H 8.174256 8.951523 8.567816 7.305554 6.341029 42 H 11.858755 12.839033 12.658811 11.460788 10.359799 43 H 11.003321 12.152302 12.248384 11.207899 9.956661 44 H 7.008995 8.164331 8.485000 7.726779 6.498037 45 H 5.334388 6.431920 6.740069 6.042502 4.861856 46 H 6.414691 7.393624 7.255640 6.089194 4.861872 47 H 6.811099 7.960421 8.092335 7.110069 5.798249 48 H 7.818067 8.910432 8.888892 7.764422 6.488264 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507302 5.412233 6.187556 6.972857 7.047379 33 H 3.029394 3.508771 3.876224 3.858896 3.416970 34 H 3.192586 3.612350 4.998959 5.878807 5.632094 35 H 2.761867 4.048080 5.009123 5.062322 4.101982 36 H 7.271814 8.289960 9.586953 10.019027 9.199574 37 H 8.272368 9.073387 10.446772 11.099635 10.461951 38 H 9.975264 10.539593 11.924885 12.764243 12.310585 39 H 8.075249 8.096816 9.378969 10.520015 10.510151 40 H 5.840288 6.067372 7.410397 8.422122 8.265129 41 H 2.147221 1.082981 2.149436 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383489 2.165420 1.084906 44 H 2.739430 3.977596 4.907965 4.960371 4.030945 45 H 3.453173 4.465100 5.683947 6.108621 5.413809 46 H 3.330034 3.685488 4.786076 5.491231 5.257724 47 H 4.009206 4.748953 5.679606 6.002461 5.433544 48 H 2.665091 3.207622 3.966938 4.283528 3.885934 31 32 33 34 35 31 C 0.000000 32 H 6.363737 0.000000 33 H 2.966033 4.162851 0.000000 34 H 4.428284 4.985622 4.936293 0.000000 35 H 2.822195 7.099963 4.713789 3.478325 0.000000 36 H 7.829354 8.731963 8.488233 5.171439 5.219357 37 H 9.082498 8.325757 9.186869 5.558689 6.815444 38 H 10.966882 9.046319 10.806830 6.942790 8.936767 39 H 9.374284 7.323926 9.421128 4.961532 8.060668 40 H 7.073769 6.435763 7.515795 2.703040 5.604243 41 H 3.371248 5.057624 4.094044 3.176230 4.531426 42 H 3.392061 7.729956 4.620948 6.934222 6.071507 43 H 2.137773 7.851821 3.940335 6.552802 4.572822 44 H 2.797357 5.163321 2.684259 3.641853 2.564918 45 H 4.096416 4.613590 3.793029 2.552824 3.055635 46 H 4.260106 7.310226 6.158651 2.615572 3.063796 47 H 4.433335 8.529889 6.745864 3.862377 2.517328 48 H 3.079622 7.765004 5.621526 3.717257 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324844 0.000000 38 H 4.726961 2.462525 0.000000 39 H 6.304210 4.963924 4.307899 0.000000 40 H 4.757362 4.302272 4.962781 2.477741 0.000000 41 H 8.185446 8.732000 9.991582 7.243202 5.377434 42 H 11.087160 12.184159 13.834831 11.494570 9.442840 43 H 9.714937 11.114606 13.068618 11.478517 9.188232 44 H 5.965973 7.011596 8.965293 8.253403 6.074683 45 H 4.771305 5.428331 7.243976 6.627382 4.575211 46 H 5.813989 6.860846 8.424719 6.308650 3.967742 47 H 5.432687 7.011836 8.900465 7.515356 5.117009 48 H 6.732076 8.111632 9.907422 8.018038 5.634603 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465626 5.956985 4.509841 0.000000 45 H 4.539661 7.164248 6.067672 1.773165 0.000000 46 H 3.523836 6.455144 6.092755 4.758797 4.400551 47 H 4.916974 6.925706 6.014405 4.911381 4.844923 48 H 3.563083 5.188411 4.586176 4.420203 4.745670 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327056 0.0737501 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8659358620 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8115294223 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= -0.000029 -0.000006 0.000010 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2621. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3607 146. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2621. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2199 1152. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000215 -0.000003047 -0.000001831 2 9 -0.000000348 -0.000001639 -0.000000986 3 9 0.000002290 0.000002603 0.000001185 4 8 0.000000676 0.000000796 0.000000167 5 7 -0.000002184 0.000001031 0.000000627 6 7 -0.000001876 0.000001237 0.000001231 7 7 -0.000002846 0.000001996 0.000001510 8 7 0.000000216 -0.000000876 -0.000000649 9 7 0.000000056 0.000001991 0.000001155 10 6 -0.000002808 0.000002358 0.000002377 11 6 -0.000002554 0.000001144 0.000001416 12 6 -0.000001454 -0.000000584 -0.000000109 13 6 0.000000215 -0.000000056 -0.000000226 14 6 0.000000767 -0.000001277 -0.000000925 15 6 0.000002283 -0.000000967 -0.000000987 16 6 0.000000366 -0.000001780 -0.000001186 17 6 -0.000000465 -0.000002499 -0.000001681 18 6 0.000000117 -0.000001423 -0.000000722 19 6 0.000000215 0.000001395 0.000000964 20 6 0.000000023 -0.000000663 -0.000000350 21 6 -0.000000722 -0.000000990 -0.000000733 22 6 -0.000000431 -0.000000497 -0.000000176 23 6 -0.000000104 0.000000756 0.000000499 24 6 0.000000748 0.000001101 0.000000570 25 6 0.000000737 0.000000372 0.000000133 26 6 0.000000456 0.000000197 0.000000049 27 6 0.000001350 0.000001236 0.000000482 28 6 0.000001123 0.000001621 0.000001029 29 6 0.000001243 0.000000870 0.000000223 30 6 0.000000565 -0.000000253 -0.000000221 31 6 -0.000000121 -0.000000483 -0.000000249 32 1 -0.000002954 0.000003084 0.000002450 33 1 -0.000002240 0.000000715 0.000000915 34 1 0.000000668 0.000000280 0.000000407 35 1 0.000000316 -0.000001958 -0.000001354 36 1 -0.000000618 -0.000003161 -0.000001850 37 1 -0.000001296 -0.000001859 -0.000000962 38 1 -0.000001220 -0.000000671 -0.000000216 39 1 0.000001370 0.000001916 0.000001008 40 1 0.000001319 0.000000718 0.000000184 41 1 0.000001426 0.000001857 0.000000910 42 1 0.000001344 0.000001141 0.000000518 43 1 0.000000119 -0.000000815 -0.000000540 44 1 -0.000001895 -0.000001009 -0.000000424 45 1 -0.000001707 -0.000000528 -0.000000032 46 1 0.000002731 -0.000000442 -0.000000764 47 1 0.000002714 -0.000001975 -0.000001739 48 1 0.000002607 -0.000000963 -0.000001097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003161 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 0.000000324 RMS 0.000000069 Search for a local minimum. Step number 148 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 148 DE= -1.77D-11 DEPred=-2.70D-11 R= 6.57D-01 Trust test= 6.57D-01 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-6.42367300D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.39759515D-03 Quartic linear search produced a step of -0.29030. Iteration 1 RMS(Cart)= 0.00000829 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 0.00000 0.00000 0.00000 0.00000 3.27922 R2 3.24077 -0.00000 -0.00000 0.00000 -0.00000 3.24077 R3 2.56181 -0.00000 -0.00000 -0.00000 -0.00000 2.56181 R4 2.54428 0.00000 0.00000 0.00000 0.00000 2.54429 R5 2.65515 0.00000 -0.00000 0.00000 0.00000 2.65515 R6 1.84976 0.00000 0.00000 0.00000 0.00000 1.84976 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54119 -0.00000 -0.00000 -0.00000 -0.00000 2.54119 R9 2.72580 0.00000 0.00000 0.00000 0.00000 2.72580 R10 2.49746 -0.00000 -0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49830 -0.00000 -0.00000 -0.00000 -0.00000 2.49830 R13 2.46475 -0.00000 -0.00000 -0.00000 -0.00000 2.46475 R14 2.60059 0.00000 -0.00000 -0.00000 -0.00000 2.60059 R15 2.19841 -0.00000 -0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 -0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 -0.00000 -0.00000 -0.00000 -0.00000 2.93705 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 -0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 -0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 0.00000 -0.00000 -0.00000 -0.00000 2.83815 R25 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R26 2.06433 0.00000 0.00000 -0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 -0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 -0.00000 0.00000 -0.00000 2.04290 R31 2.77178 -0.00000 -0.00000 -0.00000 -0.00000 2.77178 R32 2.70029 0.00000 0.00000 0.00000 0.00000 2.70029 R33 2.65167 -0.00000 -0.00000 -0.00000 -0.00000 2.65167 R34 2.65127 -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 0.000046 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.126965D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995442 7.984299 6.706312 2 9 0 -2.014306 10.796739 2.824211 3 9 0 2.463727 9.476355 0.054269 4 8 0 1.049214 8.394198 4.507364 5 7 0 1.083038 11.160030 5.095516 6 7 0 2.108687 10.875569 5.924567 7 7 0 2.700876 12.490029 4.453942 8 7 0 -0.529431 7.361499 6.476601 9 7 0 3.814990 4.264240 11.912593 10 6 0 3.051102 11.699977 5.501687 11 6 0 1.454084 12.114983 4.224476 12 6 0 -0.144470 10.404109 5.144605 13 6 0 -0.084092 9.167662 4.204839 14 6 0 -1.387654 8.322019 4.372602 15 6 0 -1.376628 7.099755 3.447384 16 6 0 -1.519683 7.874238 5.800088 17 6 0 -2.201414 7.296721 8.061958 18 6 0 -0.888167 7.035722 7.764632 19 6 0 3.016090 4.736462 11.211060 20 6 0 0.111764 6.450627 8.664181 21 6 0 -0.089859 6.417300 10.052422 22 6 0 0.857268 5.852847 10.892010 23 6 0 2.034531 5.316026 10.349378 24 6 0 2.251857 5.351044 8.964598 25 6 0 1.295152 5.914806 8.134201 26 6 0 0.062854 9.644522 2.768857 27 6 0 1.203643 9.323509 2.033382 28 6 0 1.350562 9.800492 0.738763 29 6 0 0.394170 10.599685 0.128424 30 6 0 -0.749351 10.926289 0.851618 31 6 0 -0.894020 10.448223 2.145029 32 1 0 4.024359 11.736120 5.972290 33 1 0 0.792813 12.501727 3.462254 34 1 0 0.850015 7.941967 5.352322 35 1 0 -2.242500 8.956744 4.125402 36 1 0 -2.739546 7.104415 8.979628 37 1 0 -0.985683 6.851857 10.484654 38 1 0 0.697484 5.832406 11.965093 39 1 0 3.163826 4.934659 8.549073 40 1 0 1.454566 5.937060 7.061516 41 1 0 1.972602 8.706128 2.481034 42 1 0 0.543378 10.955658 -0.885232 43 1 0 -1.529829 11.547841 0.425534 44 1 0 -0.974924 11.057094 4.874117 45 1 0 -0.276434 10.078951 6.177750 46 1 0 -0.498371 6.482904 3.651085 47 1 0 -2.273730 6.494758 3.601386 48 1 0 -1.346474 7.412749 2.400482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893174 0.000000 3 F 8.733752 5.428514 0.000000 4 O 4.621972 4.241504 4.796036 0.000000 5 N 5.414234 3.858024 5.491379 2.827879 0.000000 6 N 5.917998 5.159214 6.045184 3.047647 1.349147 7 N 7.604131 5.268415 5.338126 4.416636 2.190415 8 N 2.553793 5.229310 7.394455 2.726991 4.351585 9 N 9.344848 12.619546 13.023514 8.918716 10.074126 10 C 7.198477 5.800265 5.913025 3.990541 2.080815 11 C 6.558989 3.965884 5.037098 3.753423 1.344738 12 C 4.052462 3.005773 5.794388 2.422953 1.442429 13 C 4.016675 2.878498 4.879949 1.405044 2.474879 14 C 2.853986 2.985707 5.900308 2.441658 3.831610 15 C 3.744808 3.802981 5.648874 2.946836 5.025150 16 C 1.735287 4.200179 7.172779 2.922451 4.250530 17 C 1.714940 6.302311 9.520369 4.940261 5.874739 18 C 2.541740 6.310404 8.754518 4.026003 5.293368 19 C 8.184113 11.505263 12.134483 7.885885 9.077378 20 C 3.979965 7.583806 9.424295 4.683525 5.988090 21 C 4.700463 8.667757 10.762977 5.996106 6.959891 22 C 6.075074 9.888244 11.539807 6.874519 7.862347 23 C 6.759603 10.151819 11.112237 6.676461 7.915857 24 C 6.290312 9.249870 9.821254 5.529383 7.076740 25 C 4.973014 7.936106 8.907048 4.400207 6.065557 26 C 5.254814 2.375976 3.627872 2.357673 2.958190 27 C 6.423556 3.626432 2.351183 2.647272 3.572677 28 C 7.602496 4.082148 1.346378 4.033711 4.571784 29 C 7.848460 3.620339 2.355936 4.946551 5.045843 30 C 6.926592 2.346917 3.614131 4.796957 4.628494 31 C 5.593943 1.355652 4.073115 3.684536 3.622265 32 H 7.993282 6.874468 6.524192 4.708073 3.122816 33 H 6.729186 3.345743 4.853781 4.246151 2.133525 34 H 4.077084 4.769214 5.746980 0.978850 3.236693 35 H 2.858963 2.265116 6.244412 3.361210 4.105459 36 H 2.451049 7.214457 10.600103 6.001615 6.793120 37 H 4.426897 8.677704 11.295102 6.499816 7.202969 38 H 6.776660 10.749611 12.580370 7.893302 8.701914 39 H 7.115662 9.692836 9.658097 5.724981 7.417006 40 H 4.911204 7.321496 7.914956 3.567286 5.593085 41 H 6.561666 4.514848 2.592999 2.248545 3.694384 42 H 8.887281 4.508544 2.599758 5.991413 6.008523 43 H 7.368516 2.559790 4.514131 5.766997 5.365278 44 H 4.108710 2.313053 6.128131 3.364916 2.072395 45 H 3.472744 3.844691 6.735624 2.717706 2.046491 46 H 4.221843 4.646607 5.538218 2.604088 5.144195 47 H 3.518546 4.379308 6.626874 3.933270 5.938440 48 H 4.646067 3.475188 4.927557 3.337890 5.216115 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428668 6.389668 0.000000 9 N 9.081719 11.159585 7.616890 0.000000 10 C 1.321598 1.358164 5.709034 9.847509 0.000000 11 C 2.203397 1.322046 5.621567 11.239003 2.086615 12 C 2.430500 3.595007 3.343634 9.958965 3.466766 13 C 3.268438 4.342375 2.936232 9.932566 4.233660 14 C 4.599306 5.839093 2.466974 10.019209 5.691045 15 C 5.704439 6.833319 3.156328 10.327285 6.707234 16 C 4.710472 6.397715 1.304289 8.879952 5.968031 17 C 5.996129 8.001293 2.305012 7.760184 7.316596 18 C 5.206861 7.320612 1.376171 6.856120 6.511070 19 C 8.152241 10.289597 6.471216 1.163350 9.004927 20 C 5.574343 7.804101 2.454857 5.389467 6.796819 21 C 6.461343 8.718327 3.724410 4.831537 7.647320 22 C 7.174209 9.428669 4.867730 3.509044 8.249692 23 C 7.105841 9.309485 5.075063 2.592283 8.080121 24 C 6.307350 8.456521 4.238823 3.509303 7.275953 25 C 5.491221 7.665111 2.858262 4.832204 6.594066 26 C 3.957198 4.230317 4.394356 11.253172 4.541243 27 C 4.285943 4.257660 5.157056 11.402375 4.592368 28 C 5.350056 4.781162 6.511977 12.711332 5.402344 29 C 6.050698 5.253989 7.185976 13.809654 6.094414 30 C 5.822865 5.227436 6.663072 13.695301 6.055177 31 C 4.846007 4.735328 5.331352 12.482858 5.328980 32 H 2.100625 2.150666 6.334718 9.547777 1.081667 33 H 3.230928 2.150416 6.103816 12.181872 3.146738 34 H 3.243107 4.991758 1.871849 8.084177 4.357721 35 H 5.084458 6.085147 3.317763 10.924886 6.118963 36 H 6.860056 8.892967 3.349006 7.722100 8.169876 37 H 6.823472 9.041525 4.066004 5.637485 8.039269 38 H 7.994558 10.234985 5.828120 3.490093 9.041213 39 H 6.579952 8.606279 4.881069 3.490952 7.420836 40 H 5.109736 7.161992 2.511453 5.648263 6.180065 41 H 4.072212 4.329047 4.902321 10.586741 4.387555 42 H 6.987844 5.959519 8.262293 14.807527 6.901842 43 H 6.627979 5.917318 7.425744 14.614050 6.839254 44 H 3.262676 3.967538 4.052635 10.891570 4.125049 45 H 2.527351 4.201094 2.745518 9.134497 3.762616 46 H 5.591152 6.853124 2.959127 9.580191 6.575815 47 H 6.617722 7.836889 3.472849 10.541531 7.685003 48 H 6.028966 6.810030 4.157516 11.270940 6.880151 11 12 13 14 15 11 C 0.000000 12 C 2.515771 0.000000 13 C 3.324615 1.554222 0.000000 14 C 4.741729 2.544915 1.562861 0.000000 15 C 5.811137 3.913761 2.553552 1.532997 0.000000 16 C 5.413849 2.953153 2.505731 1.501884 2.481028 17 C 7.162722 4.732634 4.781302 3.914689 4.691839 18 C 6.619496 4.331704 4.226563 3.661955 4.345264 19 C 10.280797 8.883313 8.850639 8.888965 9.227989 20 C 7.321047 5.299348 5.225550 4.916097 5.463666 21 C 8.295318 6.323314 6.462102 6.129648 6.763730 22 C 9.166599 7.399333 7.522793 7.323876 7.871945 23 C 9.169360 7.597783 7.555067 7.514599 7.902861 24 C 8.297955 6.772606 6.532882 6.569563 6.831072 25 C 7.331672 5.582477 5.284249 5.209775 5.523474 26 C 3.187087 2.502825 1.520208 2.534756 3.001390 27 C 3.557519 3.558765 2.529382 3.631770 3.688127 28 C 4.185424 4.691579 3.804258 4.784192 4.697677 29 C 4.494128 5.048807 4.347020 5.135729 5.138165 30 C 4.200510 4.366725 3.844402 4.425718 4.666245 31 C 3.551870 3.092123 2.557076 3.118734 3.625090 32 H 3.131246 4.454038 5.157541 6.595831 7.552595 33 H 1.080664 2.847597 3.526525 4.801368 5.821340 34 H 4.364745 2.663511 1.921355 2.472136 3.048942 35 H 4.863026 2.745063 2.170143 1.093044 2.158205 36 H 8.081076 5.685930 5.840123 4.953267 5.697656 37 H 8.534798 6.468559 6.753658 6.299217 7.052478 38 H 9.998018 8.253994 8.482709 8.257838 8.857735 39 H 8.554672 7.242245 6.880382 7.045076 7.164537 40 H 6.798200 5.117225 4.578741 4.582195 4.735976 41 H 3.863772 3.802596 2.722958 3.875163 3.838177 42 H 5.318133 6.093953 5.431341 6.189488 6.109498 43 H 4.863882 5.049452 4.694523 5.099558 5.379639 44 H 2.727864 1.090508 2.193506 2.811139 4.225809 45 H 3.309894 1.091115 2.181702 2.753213 4.188190 46 H 5.988420 4.210902 2.772400 2.166508 1.092399 47 H 6.772869 4.711506 3.507575 2.172276 1.092945 48 H 5.768976 4.233587 2.815854 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726415 6.610153 5.692775 0.000000 20 C 3.590448 2.535614 1.466761 4.226117 0.000000 21 C 4.716928 3.032161 2.500745 3.716797 1.403202 22 C 5.971900 4.410159 3.771767 2.451250 2.424116 23 C 6.314501 5.205639 4.263852 1.428933 2.797185 24 C 5.532192 4.942878 3.760028 2.451194 2.424733 25 C 4.148585 3.760437 2.481918 3.717147 1.402993 26 C 3.850544 6.217395 5.715597 10.202032 6.705088 27 C 4.868774 7.214292 6.515893 10.419008 7.308429 28 C 6.129092 8.515550 7.875195 11.751059 8.693012 29 C 6.577132 8.977059 8.523960 12.809242 9.494924 30 C 5.864791 8.201905 7.933823 12.641619 9.044844 31 C 4.514013 6.830175 6.574583 11.406406 7.713088 32 H 6.758712 7.926868 7.031298 8.800940 7.105710 33 H 5.676862 7.564044 7.156351 11.193137 8.008726 34 H 2.412581 4.131548 3.108343 7.020823 3.706416 35 H 2.121051 4.272451 4.332267 9.781110 5.694181 36 H 3.491442 1.081058 2.215522 6.611644 2.942263 37 H 4.824477 2.746882 2.727972 4.584403 2.163214 38 H 6.862375 5.077627 4.648240 2.673125 3.409001 39 H 6.175217 5.882382 4.631249 2.673440 3.409764 40 H 3.766964 4.026879 2.681386 4.593311 2.152999 41 H 4.889193 7.110242 6.236238 9.646785 6.839686 42 H 7.644924 10.048577 9.603924 13.824362 10.567539 43 H 6.510091 8.765730 8.639057 13.542076 9.826073 44 H 3.359280 5.080061 4.953185 9.799767 6.063416 45 H 2.559113 3.872544 3.486209 8.044695 4.415628 46 H 2.756284 4.797755 4.168791 8.517905 5.050191 47 H 2.702931 4.532667 4.420977 9.432970 5.596822 48 H 3.435156 5.726840 5.396879 10.189248 6.502774 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411227 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967974 8.999639 8.949173 7.849388 6.649531 27 C 8.626946 9.520543 9.268553 8.057356 6.989108 28 C 10.013243 10.904845 10.627425 9.395439 8.354288 29 C 10.780184 11.772923 11.622209 10.444004 9.319460 30 C 10.267459 11.363560 11.376840 10.291309 9.073642 31 C 8.911896 10.034648 10.110747 9.076580 7.823972 32 H 7.865374 8.297410 8.020968 7.270823 6.783077 33 H 9.012751 9.970609 10.030387 9.139851 8.091167 34 H 5.029802 5.920525 5.767947 4.661178 3.470790 35 H 6.797957 8.064101 8.383657 7.524503 6.151329 36 H 2.940044 4.261537 5.278860 5.290429 4.290537 37 H 1.085433 2.135515 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144949 1.084695 41 H 8.174252 8.951519 8.567816 7.305558 6.341035 42 H 11.858750 12.839027 12.658809 11.460792 10.359804 43 H 11.003315 12.152296 12.248382 11.207901 9.956664 44 H 7.008986 8.164322 8.484997 7.726782 6.498041 45 H 5.334377 6.431911 6.740066 6.042506 4.861861 46 H 6.414694 7.393627 7.255641 6.089193 4.861871 47 H 6.811105 7.960426 8.092337 7.110067 5.798247 48 H 7.818069 8.910433 8.888892 7.764422 6.488264 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507295 5.412220 6.187540 6.972842 7.047369 33 H 3.029400 3.508779 3.876229 3.858899 3.416971 34 H 3.192587 3.612350 4.998959 5.878807 5.632094 35 H 2.761867 4.048081 5.009124 5.062323 4.101982 36 H 7.271813 8.289961 9.586953 10.019027 9.199573 37 H 8.272359 9.073378 10.446763 11.099626 10.461942 38 H 9.975257 10.539586 11.924877 12.764235 12.310577 39 H 8.075255 8.096823 9.378976 10.520022 10.510157 40 H 5.840296 6.067382 7.410407 8.422131 8.265137 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383488 2.165420 1.084906 44 H 2.739428 3.977593 4.907961 4.960367 4.030941 45 H 3.453173 4.465099 5.683945 6.108619 5.413808 46 H 3.330034 3.685492 4.786080 5.491235 5.257726 47 H 4.009206 4.748956 5.679610 6.002465 5.433546 48 H 2.665092 3.207626 3.966942 4.283532 3.885936 31 32 33 34 35 31 C 0.000000 32 H 6.363730 0.000000 33 H 2.966035 4.162851 0.000000 34 H 4.428285 4.985621 4.936299 0.000000 35 H 2.822195 7.099961 4.713788 3.478327 0.000000 36 H 7.829353 8.731964 8.488225 5.171440 5.219357 37 H 9.082488 8.325741 9.186848 5.558683 6.815440 38 H 10.966874 9.046305 10.806813 6.942784 8.936764 39 H 9.374289 7.323948 9.421144 4.961536 8.060670 40 H 7.073776 6.435787 7.515814 2.703050 5.604245 41 H 3.371248 5.057611 4.094052 3.176230 4.531427 42 H 3.392062 7.729939 4.620950 6.934223 6.071509 43 H 2.137773 7.851812 3.940333 6.552803 4.572822 44 H 2.797354 5.163322 2.684253 3.641854 2.564916 45 H 4.096416 4.613593 3.793027 2.552826 3.055634 46 H 4.260106 7.310223 6.158656 2.615572 3.063796 47 H 4.433335 8.529887 6.745866 3.862379 2.517328 48 H 3.079622 7.764999 5.621530 3.717257 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324850 0.000000 38 H 4.726963 2.462525 0.000000 39 H 6.304206 4.963924 4.307898 0.000000 40 H 4.757358 4.302272 4.962781 2.477741 0.000000 41 H 8.185447 8.731992 9.991575 7.243210 5.377445 42 H 11.087160 12.184150 13.834823 11.494577 9.442849 43 H 9.714936 11.114596 13.068609 11.478522 9.188239 44 H 5.965969 7.011580 8.965281 8.253410 6.074693 45 H 4.771300 5.428313 7.243963 6.627390 4.575223 46 H 5.813992 6.860849 8.424722 6.308647 3.967738 47 H 5.432693 7.011844 8.900473 7.515353 5.117003 48 H 6.732079 8.111634 9.907424 8.018037 5.634601 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465623 5.956981 4.509838 0.000000 45 H 4.539660 7.164246 6.067671 1.773165 0.000000 46 H 3.523841 6.455149 6.092756 4.758795 4.400551 47 H 4.916978 6.925710 6.014405 4.911379 4.844923 48 H 3.563086 5.188416 4.586177 4.420200 4.745670 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327057 0.0737501 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8661774013 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8117709448 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= 0.000013 0.000001 -0.000003 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1512. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2430 581. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1512. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3619 723. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 A.U. after 4 cycles NFock= 4 Conv=0.16D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000224 -0.000003007 -0.000001849 2 9 -0.000000488 -0.000001592 -0.000000938 3 9 0.000002156 0.000002614 0.000001270 4 8 0.000000600 0.000000743 0.000000352 5 7 -0.000002119 0.000000673 0.000000918 6 7 -0.000002220 0.000001417 0.000001232 7 7 -0.000002689 0.000002199 0.000001914 8 7 0.000000409 -0.000000840 -0.000000687 9 7 0.000000139 0.000001964 0.000001249 10 6 -0.000002771 0.000002311 0.000001914 11 6 -0.000002396 0.000001075 0.000001186 12 6 -0.000001378 -0.000000342 0.000000036 13 6 0.000000145 -0.000000159 -0.000000091 14 6 0.000000752 -0.000001276 -0.000000981 15 6 0.000002281 -0.000001117 -0.000001125 16 6 0.000000408 -0.000001673 -0.000001093 17 6 -0.000000422 -0.000002545 -0.000001576 18 6 0.000000021 -0.000001384 -0.000000893 19 6 0.000000026 0.000001456 0.000000783 20 6 0.000000023 -0.000000679 -0.000000424 21 6 -0.000000705 -0.000001031 -0.000000529 22 6 -0.000000598 -0.000000429 -0.000000135 23 6 0.000000109 0.000000676 0.000000487 24 6 0.000000797 0.000001100 0.000000606 25 6 0.000000803 0.000000365 0.000000097 26 6 0.000000509 0.000000150 0.000000018 27 6 0.000001192 0.000001260 0.000000596 28 6 0.000001412 0.000001598 0.000000782 29 6 0.000001123 0.000000866 0.000000325 30 6 0.000000466 -0.000000220 -0.000000198 31 6 0.000000133 -0.000000543 -0.000000391 32 1 -0.000003022 0.000003062 0.000002475 33 1 -0.000002317 0.000000722 0.000000812 34 1 0.000000558 0.000000447 0.000000191 35 1 0.000000350 -0.000001996 -0.000001334 36 1 -0.000000689 -0.000003155 -0.000001873 37 1 -0.000001297 -0.000001890 -0.000000970 38 1 -0.000001243 -0.000000683 -0.000000222 39 1 0.000001367 0.000001944 0.000000985 40 1 0.000001327 0.000000722 0.000000214 41 1 0.000001454 0.000001839 0.000000918 42 1 0.000001363 0.000001140 0.000000484 43 1 0.000000149 -0.000000819 -0.000000542 44 1 -0.000001853 -0.000001058 -0.000000325 45 1 -0.000001699 -0.000000564 -0.000000101 46 1 0.000002720 -0.000000437 -0.000000762 47 1 0.000002734 -0.000001935 -0.000001726 48 1 0.000002601 -0.000000967 -0.000001078 ------------------------------------------------------------------- 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 0.000000110 RMS 0.000000021 Search for a local minimum. Step number 149 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 149 DE= -1.36D-11 DEPred=-1.13D-11 R= 1.21D+00 Trust test= 1.21D+00 RLast= 2.92D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-4.77903997D-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= 2.39759531D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000659 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 0.00000 0.00000 0.00000 0.00000 3.27922 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R4 2.54429 0.00000 0.00000 0.00000 0.00000 2.54429 R5 2.65515 -0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.84976 0.00000 0.00000 -0.00000 -0.00000 1.84976 R7 2.54952 -0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54119 0.00000 0.00000 0.00000 0.00000 2.54119 R9 2.72580 -0.00000 0.00000 -0.00000 -0.00000 2.72580 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49830 0.00000 0.00000 0.00000 0.00000 2.49830 R13 2.46475 -0.00000 0.00000 -0.00000 -0.00000 2.46475 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 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2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65140 -0.00000 0.00000 -0.00000 -0.00000 2.65140 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64971 -0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 -0.00000 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 1.56443 -0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85047 0.00000 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0.03241 0.00000 0.00000 0.00000 0.00000 0.03241 D103 0.00100 -0.00000 0.00000 -0.00000 -0.00000 0.00100 D104 3.13693 0.00000 0.00000 -0.00000 -0.00000 3.13693 D105 -0.02773 0.00000 0.00000 0.00000 0.00000 -0.02773 D106 3.10241 -0.00000 0.00000 -0.00000 -0.00000 3.10241 D107 -3.13141 0.00000 0.00000 0.00000 0.00000 -3.13141 D108 -0.00128 -0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.13922 0.00000 0.00000 0.00000 0.00000 3.13922 D110 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D111 0.00334 0.00000 0.00000 0.00000 0.00000 0.00334 D112 -3.13584 -0.00000 0.00000 0.00000 0.00000 -3.13584 D113 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 D114 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D115 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D116 3.14016 0.00000 0.00000 0.00000 0.00000 3.14016 D117 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D120 0.00010 0.00000 0.00000 -0.00000 -0.00000 0.00010 D121 3.13079 0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000047 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.013760D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995442 7.984300 6.706315 2 9 0 -2.014304 10.796738 2.824210 3 9 0 2.463732 9.476353 0.054274 4 8 0 1.049214 8.394198 4.507367 5 7 0 1.083037 11.160035 5.095512 6 7 0 2.108693 10.875574 5.924553 7 7 0 2.700867 12.490040 4.453929 8 7 0 -0.529431 7.361499 6.476604 9 7 0 3.814988 4.264232 11.912593 10 6 0 3.051103 11.699986 5.501669 11 6 0 1.454074 12.114991 4.224472 12 6 0 -0.144469 10.404110 5.144606 13 6 0 -0.084091 9.167663 4.204841 14 6 0 -1.387654 8.322020 4.372605 15 6 0 -1.376627 7.099756 3.447387 16 6 0 -1.519683 7.874239 5.800090 17 6 0 -2.201415 7.296721 8.061960 18 6 0 -0.888168 7.035722 7.764634 19 6 0 3.016088 4.736455 11.211059 20 6 0 0.111762 6.450625 8.664182 21 6 0 -0.089860 6.417295 10.052424 22 6 0 0.857266 5.852841 10.892011 23 6 0 2.034529 5.316021 10.349379 24 6 0 2.251856 5.351041 8.964599 25 6 0 1.295151 5.914804 8.134202 26 6 0 0.062856 9.644521 2.768859 27 6 0 1.203646 9.323508 2.033386 28 6 0 1.350566 9.800490 0.738767 29 6 0 0.394175 10.599683 0.128426 30 6 0 -0.749347 10.926287 0.851619 31 6 0 -0.894018 10.448222 2.145029 32 1 0 4.024363 11.736130 5.972265 33 1 0 0.792796 12.501737 3.462255 34 1 0 0.850015 7.941967 5.352325 35 1 0 -2.242499 8.956746 4.125404 36 1 0 -2.739547 7.104414 8.979629 37 1 0 -0.985684 6.851852 10.484656 38 1 0 0.697481 5.832398 11.965094 39 1 0 3.163825 4.934657 8.549073 40 1 0 1.454566 5.937060 7.061517 41 1 0 1.972604 8.706128 2.481039 42 1 0 0.543383 10.955655 -0.885230 43 1 0 -1.529825 11.547839 0.425534 44 1 0 -0.974926 11.057093 4.874121 45 1 0 -0.276428 10.078954 6.177753 46 1 0 -0.498371 6.482905 3.651088 47 1 0 -2.273729 6.494760 3.601389 48 1 0 -1.346474 7.412750 2.400484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893176 0.000000 3 F 8.733753 5.428514 0.000000 4 O 4.621972 4.241504 4.796035 0.000000 5 N 5.414237 3.858020 5.491374 2.827882 0.000000 6 N 5.918007 5.159209 6.045168 3.047646 1.349147 7 N 7.604135 5.268405 5.338118 4.416644 2.190415 8 N 2.553793 5.229311 7.394454 2.726991 4.351591 9 N 9.344848 12.619547 13.023510 8.918716 10.074137 10 C 7.198485 5.800257 5.913008 3.990543 2.080815 11 C 6.558990 3.965875 5.037099 3.753431 1.344738 12 C 4.052463 3.005774 5.794387 2.422953 1.442429 13 C 4.016675 2.878498 4.879949 1.405044 2.474880 14 C 2.853987 2.985707 5.900308 2.441658 3.831610 15 C 3.744808 3.802980 5.648875 2.946836 5.025150 16 C 1.735287 4.200180 7.172779 2.922451 4.250534 17 C 1.714940 6.302313 9.520369 4.940261 5.874746 18 C 2.541740 6.310405 8.754517 4.026003 5.293375 19 C 8.184113 11.505264 12.134479 7.885884 9.077389 20 C 3.979965 7.583807 9.424294 4.683525 5.988099 21 C 4.700463 8.667760 10.762976 5.996106 6.959902 22 C 6.075074 9.888247 11.539805 6.874519 7.862358 23 C 6.759603 10.151821 11.112235 6.676460 7.915867 24 C 6.290312 9.249870 9.821251 5.529382 7.076749 25 C 4.973014 7.936107 8.907045 4.400206 6.065565 26 C 5.254815 2.375976 3.627872 2.357673 2.958187 27 C 6.423557 3.626432 2.351183 2.647272 3.572674 28 C 7.602497 4.082148 1.346378 4.033710 4.571779 29 C 7.848462 3.620339 2.355936 4.946551 5.045837 30 C 6.926593 2.346916 3.614131 4.796957 4.628488 31 C 5.593945 1.355652 4.073115 3.684536 3.622261 32 H 7.993292 6.874460 6.524169 4.708073 3.122816 33 H 6.729183 3.345733 4.853793 4.246161 2.133525 34 H 4.077084 4.769214 5.746979 0.978850 3.236698 35 H 2.858964 2.265116 6.244413 3.361210 4.105458 36 H 2.451049 7.214459 10.600103 6.001615 6.793127 37 H 4.426898 8.677708 11.295103 6.499817 7.202980 38 H 6.776660 10.749614 12.580369 7.893303 8.701926 39 H 7.115662 9.692836 9.658093 5.724980 7.417014 40 H 4.911204 7.321495 7.914952 3.567284 5.593092 41 H 6.561667 4.514848 2.592999 2.248545 3.694382 42 H 8.887282 4.508544 2.599758 5.991413 6.008517 43 H 7.368518 2.559789 4.514131 5.766997 5.365271 44 H 4.108707 2.313055 6.128134 3.364916 2.072395 45 H 3.472749 3.844695 6.735621 2.717705 2.046491 46 H 4.221843 4.646605 5.538218 2.604087 5.144196 47 H 3.518545 4.379307 6.626874 3.933270 5.938441 48 H 4.646067 3.475186 4.927558 3.337891 5.216114 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428677 6.389677 0.000000 9 N 9.081735 11.159607 7.616890 0.000000 10 C 1.321598 1.358164 5.709044 9.847532 0.000000 11 C 2.203397 1.322046 5.621573 11.239018 2.086615 12 C 2.430501 3.595007 3.343635 9.958968 3.466766 13 C 3.268435 4.342376 2.936232 9.932567 4.233658 14 C 4.599307 5.839093 2.466974 10.019209 5.691045 15 C 5.704438 6.833319 3.156328 10.327283 6.707233 16 C 4.710479 6.397719 1.304289 8.879952 5.968037 17 C 5.996143 8.001302 2.305012 7.760185 7.316610 18 C 5.206874 7.320624 1.376171 6.856120 6.511085 19 C 8.152257 10.289619 6.471216 1.163350 9.004950 20 C 5.574359 7.804116 2.454857 5.389467 6.796838 21 C 6.461362 8.718344 3.724410 4.831537 7.647341 22 C 7.174228 9.428689 4.867730 3.509043 8.249715 23 C 7.105858 9.309505 5.075063 2.592283 8.080144 24 C 6.307364 8.456539 4.238822 3.509303 7.275972 25 C 5.491233 7.665127 2.858262 4.832204 6.594083 26 C 3.957189 4.230313 4.394356 11.253171 4.541234 27 C 4.285931 4.257655 5.157055 11.402372 4.592356 28 C 5.350041 4.781153 6.511977 12.711330 5.402328 29 C 6.050685 5.253976 7.185976 13.809652 6.094397 30 C 5.822854 5.227422 6.663072 13.695301 6.055163 31 C 4.845999 4.735318 5.331352 12.482858 5.328970 32 H 2.100625 2.150666 6.334729 9.547805 1.081667 33 H 3.230928 2.150416 6.103820 12.181885 3.146738 34 H 3.243111 4.991767 1.871848 8.084176 4.357728 35 H 5.084458 6.085143 3.317763 10.924886 6.118962 36 H 6.860071 8.892977 3.349006 7.722100 8.169891 37 H 6.823492 9.041542 4.066004 5.637485 8.039291 38 H 7.994578 10.235006 5.828121 3.490093 9.041238 39 H 6.579963 8.606297 4.881069 3.490952 7.420853 40 H 5.109744 7.162006 2.511453 5.648263 6.180078 41 H 4.072199 4.329047 4.902320 10.586738 4.387544 42 H 6.987829 5.959505 8.262293 14.807525 6.901823 43 H 6.627968 5.917303 7.425744 14.614050 6.839239 44 H 3.262677 3.967538 4.052633 10.891571 4.125050 45 H 2.527353 4.201094 2.745520 9.134498 3.762618 46 H 5.591151 6.853127 2.959127 9.580189 6.575815 47 H 6.617722 7.836889 3.472848 10.541529 7.685003 48 H 6.028963 6.810028 4.157515 11.270939 6.880146 11 12 13 14 15 11 C 0.000000 12 C 2.515770 0.000000 13 C 3.324617 1.554222 0.000000 14 C 4.741729 2.544915 1.562861 0.000000 15 C 5.811137 3.913761 2.553552 1.532997 0.000000 16 C 5.413851 2.953154 2.505731 1.501884 2.481028 17 C 7.162726 4.732637 4.781302 3.914689 4.691839 18 C 6.619504 4.331706 4.226564 3.661955 4.345264 19 C 10.280812 8.883315 8.850639 8.888964 9.227987 20 C 7.321057 5.299351 5.225551 4.916097 5.463664 21 C 8.295330 6.323318 6.462103 6.129648 6.763729 22 C 9.166612 7.399337 7.522794 7.323876 7.871944 23 C 9.169374 7.597786 7.555067 7.514599 7.902860 24 C 8.297968 6.772608 6.532881 6.569563 6.831070 25 C 7.331683 5.582478 5.284248 5.209775 5.523473 26 C 3.187087 2.502825 1.520208 2.534756 3.001390 27 C 3.557520 3.558765 2.529382 3.631770 3.688127 28 C 4.185423 4.691578 3.804258 4.784193 4.697677 29 C 4.494123 5.048807 4.347020 5.135729 5.138164 30 C 4.200502 4.366725 3.844402 4.425718 4.666244 31 C 3.551864 3.092124 2.557076 3.118734 3.625089 32 H 3.131246 4.454038 5.157538 6.595831 7.552593 33 H 1.080664 2.847597 3.526530 4.801367 5.821341 34 H 4.364754 2.663512 1.921355 2.472136 3.048941 35 H 4.863022 2.745063 2.170144 1.093044 2.158205 36 H 8.081081 5.685933 5.840124 4.953268 5.697655 37 H 8.534809 6.468563 6.753660 6.299218 7.052478 38 H 9.998032 8.253998 8.482710 8.257839 8.857734 39 H 8.554685 7.242246 6.880381 7.045075 7.164535 40 H 6.798210 5.117225 4.578739 4.582194 4.735974 41 H 3.863778 3.802595 2.722958 3.875164 3.838178 42 H 5.318127 6.093953 5.431341 6.189488 6.109498 43 H 4.863871 5.049453 4.694523 5.099557 5.379638 44 H 2.727863 1.090508 2.193506 2.811136 4.225807 45 H 3.309893 1.091115 2.181702 2.753216 4.188192 46 H 5.988422 4.210902 2.772399 2.166508 1.092399 47 H 6.772869 4.711506 3.507575 2.172276 1.092945 48 H 5.768975 4.233587 2.815854 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726415 6.610153 5.692775 0.000000 20 C 3.590448 2.535615 1.466761 4.226117 0.000000 21 C 4.716929 3.032161 2.500745 3.716796 1.403202 22 C 5.971900 4.410159 3.771767 2.451249 2.424116 23 C 6.314501 5.205639 4.263852 1.428932 2.797185 24 C 5.532191 4.942878 3.760028 2.451194 2.424733 25 C 4.148585 3.760437 2.481918 3.717147 1.402993 26 C 3.850544 6.217396 5.715597 10.202031 6.705088 27 C 4.868774 7.214292 6.515893 10.419006 7.308429 28 C 6.129092 8.515550 7.875195 11.751056 8.693011 29 C 6.577133 8.977060 8.523961 12.809240 9.494924 30 C 5.864792 8.201907 7.933823 12.641619 9.044845 31 C 4.514013 6.830177 6.574584 11.406406 7.713088 32 H 6.758720 7.926884 7.031315 8.800968 7.105732 33 H 5.676862 7.564045 7.156356 11.193149 8.008733 34 H 2.412581 4.131548 3.108343 7.020822 3.706415 35 H 2.121051 4.272452 4.332268 9.781110 5.694181 36 H 3.491442 1.081058 2.215522 6.611645 2.942264 37 H 4.824478 2.746883 2.727973 4.584403 2.163214 38 H 6.862376 5.077627 4.648240 2.673125 3.409001 39 H 6.175216 5.882383 4.631249 2.673439 3.409764 40 H 3.766964 4.026880 2.681386 4.593311 2.152999 41 H 4.889193 7.110242 6.236237 9.646782 6.839685 42 H 7.644925 10.048578 9.603925 13.824360 10.567539 43 H 6.510092 8.765731 8.639058 13.542076 9.826074 44 H 3.359276 5.080058 4.953183 9.799768 6.063416 45 H 2.559117 3.872549 3.486213 8.044695 4.415631 46 H 2.756283 4.797754 4.168790 8.517903 5.050190 47 H 2.702931 4.532666 4.420976 9.432968 5.596820 48 H 3.435155 5.726839 5.396879 10.189246 6.502773 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411227 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967975 8.999640 8.949173 7.849387 6.649530 27 C 8.626946 9.520543 9.268552 8.057353 6.989105 28 C 10.013243 10.904845 10.627424 9.395436 8.354286 29 C 10.780185 11.772923 11.622208 10.444002 9.319459 30 C 10.267460 11.363561 11.376840 10.291308 9.073641 31 C 8.911898 10.034650 10.110748 9.076579 7.823972 32 H 7.865401 8.297439 8.020995 7.270846 6.783097 33 H 9.012759 9.970618 10.030398 9.139862 8.091176 34 H 5.029802 5.920525 5.767947 4.661177 3.470789 35 H 6.797957 8.064102 8.383657 7.524502 6.151329 36 H 2.940044 4.261537 5.278860 5.290429 4.290537 37 H 1.085433 2.135515 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144949 1.084694 41 H 8.174251 8.951518 8.567814 7.305555 6.341032 42 H 11.858751 12.839028 12.658808 11.460790 10.359802 43 H 11.003317 12.152298 12.248383 11.207901 9.956663 44 H 7.008986 8.164323 8.484997 7.726781 6.498039 45 H 5.334381 6.431914 6.740068 6.042506 4.861861 46 H 6.414692 7.393625 7.255639 6.089191 4.861869 47 H 6.811103 7.960424 8.092334 7.110065 5.798245 48 H 7.818068 8.910432 8.888891 7.764420 6.488262 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507284 5.412205 6.187519 6.972821 7.047352 33 H 3.029405 3.508790 3.876239 3.858903 3.416968 34 H 3.192587 3.612349 4.998958 5.878807 5.632094 35 H 2.761867 4.048082 5.009125 5.062324 4.101983 36 H 7.271814 8.289961 9.586953 10.019028 9.199575 37 H 8.272361 9.073379 10.446764 11.099628 10.461944 38 H 9.975258 10.539586 11.924877 12.764236 12.310579 39 H 8.075253 8.096820 9.378973 10.520019 10.510155 40 H 5.840294 6.067379 7.410403 8.422128 8.265135 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383488 2.165421 1.084906 44 H 2.739430 3.977595 4.907964 4.960371 4.030945 45 H 3.453173 4.465097 5.683944 6.108619 5.413809 46 H 3.330033 3.685491 4.786079 5.491234 5.257724 47 H 4.009206 4.748957 5.679611 6.002465 5.433545 48 H 2.665091 3.207627 3.966943 4.283532 3.885934 31 32 33 34 35 31 C 0.000000 32 H 6.363718 0.000000 33 H 2.966033 4.162851 0.000000 34 H 4.428285 4.985628 4.936308 0.000000 35 H 2.822195 7.099960 4.713783 3.478326 0.000000 36 H 7.829355 8.731983 8.488225 5.171440 5.219358 37 H 9.082491 8.325768 9.186855 5.558683 6.815442 38 H 10.966876 9.046336 10.806823 6.942784 8.936765 39 H 9.374288 7.323968 9.421157 4.961535 8.060669 40 H 7.073774 6.435801 7.515823 2.703048 5.604244 41 H 3.371248 5.057596 4.094066 3.176229 4.531428 42 H 3.392062 7.729916 4.620953 6.934222 6.071510 43 H 2.137773 7.851795 3.940326 6.552803 4.572823 44 H 2.797358 5.163323 2.684251 3.641854 2.564913 45 H 4.096418 4.613595 3.793026 2.552825 3.055638 46 H 4.260104 7.310223 6.158661 2.615571 3.063796 47 H 4.433334 8.529888 6.745866 3.862378 2.517328 48 H 3.079620 7.764993 5.621532 3.717257 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324850 0.000000 38 H 4.726964 2.462525 0.000000 39 H 6.304207 4.963924 4.307898 0.000000 40 H 4.757358 4.302272 4.962781 2.477741 0.000000 41 H 8.185447 8.731992 9.991574 7.243207 5.377442 42 H 11.087161 12.184152 13.834823 11.494573 9.442846 43 H 9.714938 11.114599 13.068611 11.478520 9.188237 44 H 5.965967 7.011581 8.965282 8.253409 6.074691 45 H 4.771306 5.428319 7.243966 6.627389 4.575222 46 H 5.813992 6.860848 8.424720 6.308645 3.967736 47 H 5.432691 7.011842 8.900470 7.515350 5.117001 48 H 6.732078 8.111634 9.907423 8.018035 5.634600 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465625 5.956985 4.509842 0.000000 45 H 4.539657 7.164246 6.067673 1.773165 0.000000 46 H 3.523841 6.455147 6.092754 4.758793 4.400552 47 H 4.916979 6.925710 6.014405 4.911376 4.844926 48 H 3.563088 5.188415 4.586175 4.420199 4.745672 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327057 0.0737501 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8660481405 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8116416742 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.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 3.55D-15 for 1272. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 1278 220. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1272. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3336 928. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 A.U. after 2 cycles NFock= 2 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 -0.000000240 -0.000003010 -0.000001891 2 9 -0.000000533 -0.000001590 -0.000000885 3 9 0.000002090 0.000002634 0.000001309 4 8 0.000000623 0.000000746 0.000000395 5 7 -0.000002033 0.000000702 0.000000704 6 7 -0.000002175 0.000001458 0.000001387 7 7 -0.000002929 0.000002074 0.000001846 8 7 0.000000422 -0.000000884 -0.000000634 9 7 0.000000098 0.000001991 0.000001203 10 6 -0.000002723 0.000002277 0.000002008 11 6 -0.000002335 0.000001280 0.000001122 12 6 -0.000001446 -0.000000426 0.000000021 13 6 0.000000151 -0.000000189 -0.000000135 14 6 0.000000738 -0.000001284 -0.000000963 15 6 0.000002321 -0.000001152 -0.000001138 16 6 0.000000422 -0.000001632 -0.000001062 17 6 -0.000000386 -0.000002552 -0.000001535 18 6 0.000000034 -0.000001360 -0.000000989 19 6 0.000000183 0.000001353 0.000000954 20 6 0.000000046 -0.000000694 -0.000000415 21 6 -0.000000707 -0.000001050 -0.000000529 22 6 -0.000000683 -0.000000371 -0.000000118 23 6 0.000000056 0.000000719 0.000000401 24 6 0.000000790 0.000001099 0.000000524 25 6 0.000000778 0.000000400 0.000000105 26 6 0.000000446 0.000000208 0.000000055 27 6 0.000001181 0.000001262 0.000000585 28 6 0.000001501 0.000001581 0.000000701 29 6 0.000001092 0.000000868 0.000000373 30 6 0.000000458 -0.000000225 -0.000000236 31 6 0.000000228 -0.000000543 -0.000000403 32 1 -0.000002991 0.000003051 0.000002493 33 1 -0.000002296 0.000000670 0.000000865 34 1 0.000000560 0.000000446 0.000000200 35 1 0.000000347 -0.000001986 -0.000001326 36 1 -0.000000697 -0.000003145 -0.000001869 37 1 -0.000001303 -0.000001877 -0.000000972 38 1 -0.000001233 -0.000000679 -0.000000204 39 1 0.000001383 0.000001925 0.000000980 40 1 0.000001322 0.000000707 0.000000218 41 1 0.000001461 0.000001837 0.000000913 42 1 0.000001368 0.000001139 0.000000487 43 1 0.000000162 -0.000000820 -0.000000548 44 1 -0.000001838 -0.000000998 -0.000000353 45 1 -0.000001719 -0.000000638 -0.000000085 46 1 0.000002695 -0.000000431 -0.000000765 47 1 0.000002719 -0.000001933 -0.000001717 48 1 0.000002594 -0.000000962 -0.000001079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003145 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 0.000000086 RMS 0.000000020 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= 1.00D-11 DEPred=-1.01D-12 R=-9.87D+00 Trust test=-9.87D+00 RLast= 2.25D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-4.15028635D-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= 2.39759539D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000404 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 0.00000 0.00000 0.00000 0.00000 3.27922 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R4 2.54429 -0.00000 0.00000 -0.00000 -0.00000 2.54429 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.84976 0.00000 0.00000 0.00000 0.00000 1.84976 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54119 0.00000 0.00000 0.00000 0.00000 2.54119 R9 2.72580 0.00000 0.00000 0.00000 0.00000 2.72580 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49830 -0.00000 0.00000 -0.00000 -0.00000 2.49830 R13 2.46475 -0.00000 0.00000 -0.00000 -0.00000 2.46475 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 -0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70029 0.00000 0.00000 0.00000 0.00000 2.70029 R33 2.65167 0.00000 0.00000 0.00000 0.00000 2.65167 R34 2.65127 0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65140 0.00000 0.00000 0.00000 0.00000 2.65140 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64971 0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 -0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 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 1.56443 -0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85047 0.00000 0.00000 0.00000 0.00000 1.85047 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11243 -0.00000 0.00000 -0.00000 -0.00000 2.11243 A5 2.25108 0.00000 0.00000 0.00000 0.00000 2.25108 A6 1.78642 -0.00000 0.00000 0.00000 0.00000 1.78642 A7 1.78448 0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96125 -0.00000 0.00000 -0.00000 -0.00000 1.96125 A9 2.01067 -0.00000 0.00000 -0.00000 -0.00000 2.01067 A10 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15103 0.00000 0.00000 0.00000 0.00000 2.15103 A12 1.92756 -0.00000 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 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90267 -0.00000 0.00000 -0.00000 -0.00000 1.90267 A17 1.86640 -0.00000 0.00000 -0.00000 -0.00000 1.86640 A18 1.93475 -0.00000 0.00000 -0.00000 -0.00000 1.93475 A19 1.91788 -0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89779 0.00000 0.00000 0.00000 0.00000 1.89779 A21 1.91674 0.00000 0.00000 0.00000 0.00000 1.91674 A22 1.93029 -0.00000 0.00000 0.00000 0.00000 1.93029 A23 1.87349 0.00000 0.00000 0.00000 0.00000 1.87349 A24 1.91044 -0.00000 0.00000 -0.00000 -0.00000 1.91044 A25 1.90219 -0.00000 0.00000 -0.00000 -0.00000 1.90219 A26 1.93024 0.00000 0.00000 0.00000 0.00000 1.93024 A27 1.93973 0.00000 0.00000 0.00000 0.00000 1.93973 A28 1.91418 -0.00000 0.00000 -0.00000 -0.00000 1.91418 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91405 0.00000 0.00000 0.00000 0.00000 1.91405 A31 1.90935 -0.00000 0.00000 0.00000 0.00000 1.90935 A32 1.89582 0.00000 0.00000 -0.00000 -0.00000 1.89582 A33 1.92139 0.00000 0.00000 0.00000 0.00000 1.92139 A34 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A35 1.92829 -0.00000 0.00000 -0.00000 -0.00000 1.92829 A36 1.89764 -0.00000 0.00000 -0.00000 -0.00000 1.89764 A37 1.89452 -0.00000 0.00000 0.00000 0.00000 1.89452 A38 1.89240 -0.00000 0.00000 -0.00000 -0.00000 1.89240 A39 1.98203 0.00000 0.00000 0.00000 0.00000 1.98203 A40 2.15581 0.00000 0.00000 -0.00000 -0.00000 2.15581 A41 2.14534 -0.00000 0.00000 -0.00000 -0.00000 2.14534 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10815 0.00000 0.00000 0.00000 0.00000 2.10815 A44 2.24822 0.00000 0.00000 -0.00000 -0.00000 2.24822 A45 1.99045 0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08372 -0.00000 0.00000 0.00000 0.00000 2.08372 A47 2.20895 -0.00000 0.00000 -0.00000 -0.00000 2.20894 A48 2.11562 0.00000 0.00000 -0.00000 -0.00000 2.11562 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07813 0.00000 0.00000 0.00000 0.00000 2.07813 A51 2.10696 -0.00000 0.00000 -0.00000 -0.00000 2.10696 A52 2.09791 -0.00000 0.00000 -0.00000 -0.00000 2.09791 A53 2.07814 0.00000 0.00000 0.00000 0.00000 2.07814 A54 2.08860 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A55 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A56 2.09302 0.00000 0.00000 0.00000 0.00000 2.09302 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09348 0.00000 0.00000 -0.00000 -0.00000 2.09348 A59 2.09722 -0.00000 0.00000 0.00000 0.00000 2.09722 A60 2.08824 -0.00000 0.00000 -0.00000 -0.00000 2.08824 A61 2.09302 0.00000 0.00000 0.00000 0.00000 2.09302 A62 2.10192 0.00000 0.00000 0.00000 0.00000 2.10192 A63 2.10717 -0.00000 0.00000 -0.00000 -0.00000 2.10717 A64 2.08254 -0.00000 0.00000 -0.00000 -0.00000 2.08254 A65 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A66 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A67 2.13671 -0.00000 0.00000 -0.00000 -0.00000 2.13671 A68 2.04572 -0.00000 0.00000 -0.00000 -0.00000 2.04572 A69 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A70 2.08747 0.00000 0.00000 0.00000 0.00000 2.08747 A71 2.10189 0.00000 0.00000 -0.00000 -0.00000 2.10189 A72 2.07048 0.00000 0.00000 0.00000 0.00000 2.07048 A73 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A74 2.13573 -0.00000 0.00000 -0.00000 -0.00000 2.13573 A75 2.06327 0.00000 0.00000 0.00000 0.00000 2.06327 A76 2.10042 -0.00000 0.00000 -0.00000 -0.00000 2.10042 A77 2.11950 -0.00000 0.00000 -0.00000 -0.00000 2.11950 A78 2.08233 -0.00000 0.00000 -0.00000 -0.00000 2.08233 A79 2.11929 -0.00000 0.00000 -0.00000 -0.00000 2.11929 A80 2.08156 0.00000 0.00000 0.00000 0.00000 2.08156 A81 2.08326 -0.00000 0.00000 -0.00000 -0.00000 2.08326 A82 2.05437 0.00000 0.00000 0.00000 0.00000 2.05437 A83 2.14550 0.00000 0.00000 0.00000 0.00000 2.14550 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14206 -0.00000 0.00000 0.00000 0.00000 3.14206 D1 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D2 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D3 0.00746 -0.00000 0.00000 -0.00000 -0.00000 0.00746 D4 -3.10984 -0.00000 0.00000 0.00000 0.00000 -3.10984 D5 1.28385 0.00000 0.00000 -0.00000 -0.00000 1.28385 D6 -0.82652 0.00000 0.00000 0.00000 0.00000 -0.82652 D7 -2.93370 -0.00000 0.00000 -0.00000 -0.00000 -2.93370 D8 0.00848 -0.00000 0.00000 -0.00000 -0.00000 0.00848 D9 3.06138 0.00000 0.00000 0.00000 0.00000 3.06138 D10 -0.01004 0.00000 0.00000 0.00000 0.00000 -0.01004 D11 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D12 -3.05385 0.00000 0.00000 -0.00000 -0.00000 -3.05385 D13 0.09595 -0.00000 0.00000 -0.00000 -0.00000 0.09595 D14 -1.55452 -0.00000 0.00000 -0.00000 -0.00000 -1.55452 D15 2.58922 -0.00000 0.00000 -0.00000 -0.00000 2.58922 D16 0.54033 -0.00000 0.00000 -0.00000 -0.00000 0.54033 D17 1.47964 -0.00000 0.00000 -0.00000 -0.00000 1.47964 D18 -0.65981 0.00000 0.00000 -0.00000 -0.00000 -0.65981 D19 -2.70870 0.00000 0.00000 -0.00000 -0.00000 -2.70870 D20 -0.00450 -0.00000 0.00000 -0.00000 -0.00000 -0.00450 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D23 -3.13479 0.00000 0.00000 0.00000 0.00000 -3.13479 D24 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00667 D25 3.13966 -0.00000 0.00000 -0.00000 -0.00000 3.13966 D26 -0.00881 -0.00000 0.00000 -0.00000 -0.00000 -0.00881 D27 3.13451 -0.00000 0.00000 -0.00000 -0.00000 3.13451 D28 0.01492 -0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13811 -0.00000 0.00000 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0.00000 0.03241 D103 0.00100 -0.00000 0.00000 -0.00000 -0.00000 0.00100 D104 3.13693 -0.00000 0.00000 0.00000 0.00000 3.13693 D105 -0.02773 -0.00000 0.00000 -0.00000 -0.00000 -0.02773 D106 3.10241 -0.00000 0.00000 -0.00000 -0.00000 3.10241 D107 -3.13141 0.00000 0.00000 -0.00000 -0.00000 -3.13141 D108 -0.00128 0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.13922 0.00000 0.00000 0.00000 0.00000 3.13922 D110 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D111 0.00334 0.00000 0.00000 -0.00000 -0.00000 0.00334 D112 -3.13584 0.00000 0.00000 -0.00000 -0.00000 -3.13584 D113 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D114 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D115 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 D116 3.14016 -0.00000 0.00000 -0.00000 -0.00000 3.14016 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D120 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D121 3.13079 -0.00000 0.00000 0.00000 0.00000 3.13079 D122 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000029 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-6.266389D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995442 7.984300 6.706314 2 9 0 -2.014305 10.796737 2.824210 3 9 0 2.463731 9.476354 0.054273 4 8 0 1.049214 8.394198 4.507367 5 7 0 1.083036 11.160034 5.095514 6 7 0 2.108688 10.875574 5.924561 7 7 0 2.700871 12.490035 4.453936 8 7 0 -0.529431 7.361499 6.476603 9 7 0 3.814990 4.264234 11.912591 10 6 0 3.051100 11.699983 5.501680 11 6 0 1.454079 12.114988 4.224474 12 6 0 -0.144471 10.404111 5.144604 13 6 0 -0.084091 9.167663 4.204840 14 6 0 -1.387654 8.322020 4.372604 15 6 0 -1.376628 7.099756 3.447386 16 6 0 -1.519683 7.874239 5.800089 17 6 0 -2.201415 7.296721 8.061959 18 6 0 -0.888168 7.035722 7.764633 19 6 0 3.016090 4.736457 11.211058 20 6 0 0.111763 6.450626 8.664181 21 6 0 -0.089857 6.417300 10.052423 22 6 0 0.857269 5.852846 10.892010 23 6 0 2.034530 5.316022 10.349377 24 6 0 2.251855 5.351039 8.964597 25 6 0 1.295150 5.914801 8.134201 26 6 0 0.062855 9.644521 2.768858 27 6 0 1.203646 9.323508 2.033385 28 6 0 1.350566 9.800491 0.738766 29 6 0 0.394174 10.599683 0.128425 30 6 0 -0.749348 10.926287 0.851618 31 6 0 -0.894019 10.448221 2.145028 32 1 0 4.024359 11.736128 5.972280 33 1 0 0.792805 12.501732 3.462253 34 1 0 0.850015 7.941968 5.352325 35 1 0 -2.242500 8.956745 4.125403 36 1 0 -2.739546 7.104414 8.979629 37 1 0 -0.985680 6.851860 10.484655 38 1 0 0.697486 5.832407 11.965094 39 1 0 3.163822 4.934651 8.549071 40 1 0 1.454563 5.937055 7.061515 41 1 0 1.972604 8.706129 2.481038 42 1 0 0.543382 10.955655 -0.885231 43 1 0 -1.529826 11.547838 0.425533 44 1 0 -0.974926 11.057094 4.874116 45 1 0 -0.276433 10.078955 6.177751 46 1 0 -0.498371 6.482904 3.651087 47 1 0 -2.273730 6.494759 3.601388 48 1 0 -1.346474 7.412750 2.400483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893176 0.000000 3 F 8.733753 5.428514 0.000000 4 O 4.621972 4.241504 4.796036 0.000000 5 N 5.414235 3.858021 5.491376 2.827881 0.000000 6 N 5.918001 5.159211 6.045176 3.047647 1.349147 7 N 7.604133 5.268411 5.338122 4.416640 2.190415 8 N 2.553793 5.229310 7.394454 2.726990 4.351588 9 N 9.344848 12.619546 13.023509 8.918715 10.074133 10 C 7.198480 5.800261 5.913017 3.990542 2.080815 11 C 6.558989 3.965880 5.037098 3.753428 1.344738 12 C 4.052463 3.005772 5.794387 2.422953 1.442429 13 C 4.016675 2.878498 4.879949 1.405044 2.474880 14 C 2.853987 2.985706 5.900308 2.441659 3.831610 15 C 3.744808 3.802980 5.648875 2.946837 5.025150 16 C 1.735287 4.200179 7.172780 2.922451 4.250532 17 C 1.714940 6.302313 9.520369 4.940260 5.874743 18 C 2.541740 6.310405 8.754517 4.026002 5.293372 19 C 8.184113 11.505264 12.134479 7.885883 9.077385 20 C 3.979965 7.583807 9.424293 4.683524 5.988095 21 C 4.700463 8.667758 10.762975 5.996104 6.959895 22 C 6.075074 9.888245 11.539804 6.874517 7.862352 23 C 6.759603 10.151820 11.112234 6.676459 7.915863 24 C 6.290312 9.249870 9.821252 5.529382 7.076748 25 C 4.973013 7.936107 8.907046 4.400207 6.065564 26 C 5.254814 2.375976 3.627872 2.357673 2.958188 27 C 6.423557 3.626432 2.351183 2.647272 3.572675 28 C 7.602497 4.082148 1.346378 4.033711 4.571781 29 C 7.848461 3.620339 2.355936 4.946552 5.045840 30 C 6.926593 2.346917 3.614131 4.796957 4.628491 31 C 5.593944 1.355652 4.073115 3.684536 3.622263 32 H 7.993286 6.874464 6.524182 4.708073 3.122816 33 H 6.729185 3.345739 4.853786 4.246156 2.133525 34 H 4.077084 4.769214 5.746980 0.978850 3.236696 35 H 2.858964 2.265116 6.244414 3.361210 4.105458 36 H 2.451049 7.214459 10.600103 6.001615 6.793124 37 H 4.426898 8.677704 11.295100 6.499814 7.202971 38 H 6.776660 10.749612 12.580367 7.893300 8.701918 39 H 7.115662 9.692837 9.658094 5.724981 7.417015 40 H 4.911204 7.321497 7.914954 3.567287 5.593094 41 H 6.561667 4.514848 2.592999 2.248546 3.694383 42 H 8.887282 4.508544 2.599758 5.991414 6.008520 43 H 7.368517 2.559790 4.514131 5.766997 5.365274 44 H 4.108710 2.313052 6.128131 3.364916 2.072395 45 H 3.472746 3.844691 6.735623 2.717707 2.046491 46 H 4.221843 4.646605 5.538219 2.604088 5.144197 47 H 3.518546 4.379306 6.626875 3.933270 5.938441 48 H 4.646067 3.475185 4.927559 3.337891 5.216115 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428673 6.389672 0.000000 9 N 9.081728 11.159597 7.616890 0.000000 10 C 1.321598 1.358164 5.709039 9.847521 0.000000 11 C 2.203397 1.322046 5.621570 11.239012 2.086615 12 C 2.430501 3.595007 3.343635 9.958968 3.466766 13 C 3.268437 4.342375 2.936232 9.932566 4.233659 14 C 4.599306 5.839093 2.466974 10.019209 5.691045 15 C 5.704439 6.833319 3.156328 10.327283 6.707234 16 C 4.710475 6.397717 1.304289 8.879952 5.968034 17 C 5.996135 8.001297 2.305012 7.760184 7.316602 18 C 5.206867 7.320618 1.376171 6.856120 6.511077 19 C 8.152250 10.289608 6.471216 1.163350 9.004939 20 C 5.574351 7.804109 2.454857 5.389467 6.796828 21 C 6.461350 8.718333 3.724410 4.831537 7.647328 22 C 7.174217 9.428677 4.867730 3.509044 8.249701 23 C 7.105851 9.309495 5.075062 2.592283 8.080133 24 C 6.307361 8.456533 4.238823 3.509303 7.275966 25 C 5.491231 7.665122 2.858262 4.832204 6.594078 26 C 3.957194 4.230315 4.394356 11.253171 4.541239 27 C 4.285938 4.257657 5.157055 11.402372 4.592362 28 C 5.350049 4.781157 6.511976 12.711329 5.402336 29 C 6.050692 5.253982 7.185975 13.809651 6.094406 30 C 5.822860 5.227429 6.663072 13.695300 6.055170 31 C 4.846003 4.735324 5.331352 12.482858 5.328976 32 H 2.100625 2.150666 6.334723 9.547791 1.081667 33 H 3.230929 2.150416 6.103819 12.181879 3.146738 34 H 3.243109 4.991762 1.871848 8.084175 4.357725 35 H 5.084457 6.085145 3.317763 10.924886 6.118962 36 H 6.860063 8.892972 3.349006 7.722100 8.169882 37 H 6.823477 9.041529 4.066003 5.637485 8.039275 38 H 7.994564 10.234992 5.828120 3.490093 9.041221 39 H 6.579964 8.606293 4.881069 3.490952 7.420850 40 H 5.109747 7.162004 2.511453 5.648263 6.180078 41 H 4.072206 4.329047 4.902320 10.586737 4.387550 42 H 6.987837 5.959512 8.262293 14.807524 6.901833 43 H 6.627974 5.917311 7.425744 14.614050 6.839247 44 H 3.262676 3.967538 4.052635 10.891574 4.125049 45 H 2.527352 4.201094 2.745521 9.134501 3.762617 46 H 5.591152 6.853126 2.959126 9.580189 6.575816 47 H 6.617722 7.836889 3.472848 10.541529 7.685004 48 H 6.028965 6.810030 4.157515 11.270938 6.880149 11 12 13 14 15 11 C 0.000000 12 C 2.515771 0.000000 13 C 3.324617 1.554222 0.000000 14 C 4.741729 2.544915 1.562861 0.000000 15 C 5.811137 3.913761 2.553552 1.532997 0.000000 16 C 5.413850 2.953154 2.505731 1.501884 2.481028 17 C 7.162725 4.732636 4.781302 3.914689 4.691839 18 C 6.619501 4.331706 4.226563 3.661955 4.345264 19 C 10.280805 8.883316 8.850638 8.888964 9.227987 20 C 7.321053 5.299351 5.225550 4.916097 5.463664 21 C 8.295322 6.323316 6.462101 6.129648 6.763729 22 C 9.166605 7.399335 7.522792 7.323876 7.871944 23 C 9.169368 7.597786 7.555067 7.514599 7.902859 24 C 8.297965 6.772610 6.532882 6.569563 6.831069 25 C 7.331680 5.582481 5.284249 5.209775 5.523472 26 C 3.187087 2.502825 1.520208 2.534756 3.001390 27 C 3.557519 3.558765 2.529382 3.631771 3.688128 28 C 4.185423 4.691578 3.804259 4.784193 4.697678 29 C 4.494125 5.048806 4.347020 5.135729 5.138164 30 C 4.200506 4.366724 3.844402 4.425718 4.666244 31 C 3.551867 3.092123 2.557076 3.118734 3.625089 32 H 3.131246 4.454038 5.157540 6.595831 7.552595 33 H 1.080664 2.847597 3.526528 4.801368 5.821341 34 H 4.364750 2.663512 1.921355 2.472136 3.048942 35 H 4.863024 2.745062 2.170144 1.093044 2.158205 36 H 8.081079 5.685933 5.840124 4.953268 5.697656 37 H 8.534800 6.468559 6.753657 6.299217 7.052478 38 H 9.998023 8.253995 8.482708 8.257838 8.857735 39 H 8.554683 7.242250 6.880383 7.045075 7.164535 40 H 6.798210 5.117230 4.578742 4.582194 4.735973 41 H 3.863775 3.802596 2.722959 3.875164 3.838179 42 H 5.318129 6.093953 5.431341 6.189488 6.109498 43 H 4.863877 5.049451 4.694523 5.099557 5.379638 44 H 2.727863 1.090508 2.193506 2.811137 4.225807 45 H 3.309893 1.091115 2.181702 2.753214 4.188191 46 H 5.988422 4.210902 2.772399 2.166508 1.092399 47 H 6.772869 4.711506 3.507575 2.172276 1.092945 48 H 5.768976 4.233586 2.815854 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726415 6.610153 5.692775 0.000000 20 C 3.590448 2.535615 1.466761 4.226117 0.000000 21 C 4.716928 3.032161 2.500745 3.716797 1.403202 22 C 5.971899 4.410159 3.771767 2.451250 2.424116 23 C 6.314501 5.205639 4.263852 1.428933 2.797185 24 C 5.532191 4.942878 3.760028 2.451194 2.424733 25 C 4.148585 3.760437 2.481918 3.717147 1.402993 26 C 3.850544 6.217395 5.715597 10.202031 6.705087 27 C 4.868774 7.214292 6.515892 10.419005 7.308428 28 C 6.129092 8.515550 7.875194 11.751056 8.693011 29 C 6.577132 8.977060 8.523960 12.809240 9.494924 30 C 5.864792 8.201906 7.933823 12.641618 9.044844 31 C 4.514013 6.830176 6.574583 11.406406 7.713088 32 H 6.758715 7.926875 7.031305 8.800954 7.105721 33 H 5.676863 7.564046 7.156354 11.193144 8.008730 34 H 2.412581 4.131547 3.108342 7.020821 3.706414 35 H 2.121051 4.272452 4.332268 9.781109 5.694181 36 H 3.491443 1.081058 2.215522 6.611644 2.942263 37 H 4.824477 2.746884 2.727972 4.584403 2.163214 38 H 6.862375 5.077627 4.648240 2.673125 3.409001 39 H 6.175216 5.882382 4.631249 2.673440 3.409764 40 H 3.766964 4.026879 2.681386 4.593311 2.152999 41 H 4.889193 7.110242 6.236237 9.646782 6.839684 42 H 7.644925 10.048578 9.603924 13.824360 10.567538 43 H 6.510092 8.765731 8.639057 13.542076 9.826074 44 H 3.359279 5.080062 4.953186 9.799770 6.063419 45 H 2.559115 3.872547 3.486213 8.044698 4.415632 46 H 2.756283 4.797754 4.168790 8.517903 5.050190 47 H 2.702931 4.532666 4.420976 9.432968 5.596820 48 H 3.435155 5.726840 5.396879 10.189246 6.502773 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967973 8.999638 8.949172 7.849388 6.649531 27 C 8.626944 9.520541 9.268551 8.057354 6.989106 28 C 10.013241 10.904843 10.627423 9.395437 8.354287 29 C 10.780183 11.772922 11.622208 10.444002 9.319459 30 C 10.267458 11.363560 11.376840 10.291309 9.073642 31 C 8.911896 10.034648 10.110747 9.076580 7.823972 32 H 7.865384 8.297421 8.020982 7.270838 6.783091 33 H 9.012754 9.970613 10.030393 9.139859 8.091174 34 H 5.029800 5.920523 5.767946 4.661177 3.470790 35 H 6.797957 8.064101 8.383657 7.524502 6.151329 36 H 2.940045 4.261537 5.278860 5.290429 4.290536 37 H 1.085433 2.135515 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144949 1.084694 41 H 8.174249 8.951516 8.567813 7.305555 6.341033 42 H 11.858749 12.839026 12.658808 11.460790 10.359803 43 H 11.003315 12.152296 12.248382 11.207901 9.956664 44 H 7.008987 8.164324 8.485000 7.726786 6.498044 45 H 5.334380 6.431913 6.740070 6.042511 4.861866 46 H 6.414693 7.393625 7.255639 6.089191 4.861868 47 H 6.811105 7.960425 8.092335 7.110064 5.798245 48 H 7.818068 8.910432 8.888890 7.764419 6.488262 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507290 5.412213 6.187530 6.972833 7.047361 33 H 3.029402 3.508784 3.876233 3.858900 3.416969 34 H 3.192587 3.612350 4.998959 5.878808 5.632094 35 H 2.761868 4.048082 5.009125 5.062324 4.101983 36 H 7.271814 8.289961 9.586953 10.019028 9.199574 37 H 8.272358 9.073377 10.446762 11.099625 10.461941 38 H 9.975256 10.539584 11.924875 12.764233 12.310576 39 H 8.075254 8.096822 9.378975 10.520020 10.510156 40 H 5.840296 6.067382 7.410406 8.422130 8.265137 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383488 2.165420 1.084906 44 H 2.739428 3.977593 4.907961 4.960367 4.030941 45 H 3.453173 4.465098 5.683945 6.108618 5.413808 46 H 3.330033 3.685492 4.786080 5.491234 5.257724 47 H 4.009206 4.748957 5.679611 6.002465 5.433545 48 H 2.665091 3.207627 3.966943 4.283533 3.885935 31 32 33 34 35 31 C 0.000000 32 H 6.363725 0.000000 33 H 2.966034 4.162851 0.000000 34 H 4.428286 4.985625 4.936304 0.000000 35 H 2.822195 7.099961 4.713786 3.478327 0.000000 36 H 7.829354 8.731972 8.488226 5.171439 5.219358 37 H 9.082488 8.325748 9.186849 5.558680 6.815440 38 H 10.966874 9.046315 10.806817 6.942782 8.936764 39 H 9.374289 7.323964 9.421154 4.961536 8.060670 40 H 7.073776 6.435801 7.515823 2.703051 5.604245 41 H 3.371248 5.057605 4.094058 3.176230 4.531428 42 H 3.392062 7.729929 4.620950 6.934223 6.071510 43 H 2.137773 7.851804 3.940329 6.552803 4.572823 44 H 2.797354 5.163323 2.684251 3.641855 2.564913 45 H 4.096416 4.613594 3.793026 2.552827 3.055635 46 H 4.260104 7.310224 6.158659 2.615572 3.063796 47 H 4.433334 8.529888 6.745866 3.862379 2.517328 48 H 3.079620 7.764997 5.621531 3.717258 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324852 0.000000 38 H 4.726964 2.462525 0.000000 39 H 6.304206 4.963924 4.307898 0.000000 40 H 4.757357 4.302272 4.962781 2.477741 0.000000 41 H 8.185447 8.731990 9.991572 7.243208 5.377444 42 H 11.087161 12.184149 13.834821 11.494575 9.442848 43 H 9.714937 11.114596 13.068609 11.478521 9.188239 44 H 5.965971 7.011581 8.965283 8.253414 6.074696 45 H 4.771304 5.428314 7.243965 6.627396 4.575229 46 H 5.813992 6.860849 8.424721 6.308644 3.967735 47 H 5.432692 7.011844 8.900472 7.515349 5.116999 48 H 6.732078 8.111634 9.907423 8.018035 5.634599 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465623 5.956981 4.509837 0.000000 45 H 4.539659 7.164246 6.067671 1.773165 0.000000 46 H 3.523841 6.455148 6.092755 4.758793 4.400553 47 H 4.916980 6.925711 6.014404 4.911377 4.844925 48 H 3.563088 5.188416 4.586176 4.420198 4.745670 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327057 0.0737501 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8661057362 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8116992736 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= 0.000002 0.000001 -0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1833. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1096 307. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2024. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2400 589. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000206 -0.000003018 -0.000001885 2 9 -0.000000515 -0.000001586 -0.000000954 3 9 0.000002116 0.000002628 0.000001296 4 8 0.000000597 0.000000788 0.000000341 5 7 -0.000002052 0.000000665 0.000000876 6 7 -0.000002314 0.000001409 0.000001252 7 7 -0.000002772 0.000002254 0.000001923 8 7 0.000000442 -0.000000900 -0.000000633 9 7 0.000000158 0.000001953 0.000001266 10 6 -0.000002707 0.000002302 0.000001889 11 6 -0.000002374 0.000001048 0.000001168 12 6 -0.000001418 -0.000000303 0.000000045 13 6 0.000000152 -0.000000161 -0.000000114 14 6 0.000000757 -0.000001301 -0.000000957 15 6 0.000002287 -0.000001146 -0.000001143 16 6 0.000000331 -0.000001604 -0.000001128 17 6 -0.000000355 -0.000002550 -0.000001565 18 6 0.000000005 -0.000001395 -0.000000845 19 6 -0.000000011 0.000001474 0.000000759 20 6 0.000000019 -0.000000669 -0.000000435 21 6 -0.000000685 -0.000001063 -0.000000532 22 6 -0.000000615 -0.000000413 -0.000000142 23 6 0.000000114 0.000000676 0.000000472 24 6 0.000000800 0.000001089 0.000000624 25 6 0.000000789 0.000000397 0.000000125 26 6 0.000000540 0.000000163 0.000000005 27 6 0.000001159 0.000001258 0.000000600 28 6 0.000001473 0.000001574 0.000000755 29 6 0.000001127 0.000000857 0.000000341 30 6 0.000000439 -0.000000213 -0.000000207 31 6 0.000000157 -0.000000545 -0.000000376 32 1 -0.000003005 0.000003050 0.000002471 33 1 -0.000002298 0.000000699 0.000000851 34 1 0.000000544 0.000000454 0.000000172 35 1 0.000000364 -0.000001995 -0.000001326 36 1 -0.000000694 -0.000003145 -0.000001879 37 1 -0.000001300 -0.000001885 -0.000000972 38 1 -0.000001239 -0.000000680 -0.000000228 39 1 0.000001366 0.000001942 0.000000983 40 1 0.000001330 0.000000714 0.000000204 41 1 0.000001452 0.000001845 0.000000914 42 1 0.000001368 0.000001143 0.000000477 43 1 0.000000150 -0.000000815 -0.000000548 44 1 -0.000001824 -0.000001054 -0.000000293 45 1 -0.000001700 -0.000000615 -0.000000094 46 1 0.000002719 -0.000000436 -0.000000759 47 1 0.000002732 -0.000001928 -0.000001719 48 1 0.000002598 -0.000000961 -0.000001077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003145 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 0.000000130 RMS 0.000000023 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 Trust test= 0.00D+00 RLast= 1.43D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-6.66938149D-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= 2.39759539D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000698 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 -0.00000 0.00000 0.00000 0.00000 3.27922 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R4 2.54429 0.00000 0.00000 0.00000 0.00000 2.54429 R5 2.65515 -0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.84976 -0.00000 0.00000 -0.00000 -0.00000 1.84976 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54119 -0.00000 0.00000 0.00000 0.00000 2.54119 R9 2.72580 -0.00000 0.00000 -0.00000 -0.00000 2.72580 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49830 0.00000 0.00000 0.00000 0.00000 2.49830 R13 2.46475 0.00000 0.00000 0.00000 0.00000 2.46475 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70029 -0.00000 0.00000 -0.00000 -0.00000 2.70029 R33 2.65167 -0.00000 0.00000 0.00000 0.00000 2.65167 R34 2.65127 0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61886 -0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05117 0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65140 -0.00000 0.00000 -0.00000 -0.00000 2.65140 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64971 -0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 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 1.56443 0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85047 -0.00000 0.00000 0.00000 0.00000 1.85047 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11243 0.00000 0.00000 0.00000 0.00000 2.11243 A5 2.25108 0.00000 0.00000 -0.00000 -0.00000 2.25108 A6 1.78642 0.00000 0.00000 -0.00000 -0.00000 1.78642 A7 1.78448 -0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96125 0.00000 0.00000 0.00000 0.00000 1.96125 A9 2.01067 0.00000 0.00000 0.00000 0.00000 2.01067 A10 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A11 2.15103 -0.00000 0.00000 -0.00000 -0.00000 2.15103 A12 1.92756 0.00000 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 1.94258 -0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90267 0.00000 0.00000 -0.00000 -0.00000 1.90267 A17 1.86640 0.00000 0.00000 0.00000 0.00000 1.86640 A18 1.93475 0.00000 0.00000 0.00000 0.00000 1.93475 A19 1.91788 0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89779 -0.00000 0.00000 -0.00000 -0.00000 1.89779 A21 1.91674 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000056 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.390912D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995442 7.984301 6.706315 2 9 0 -2.014303 10.796738 2.824211 3 9 0 2.463734 9.476354 0.054276 4 8 0 1.049214 8.394196 4.507367 5 7 0 1.083036 11.160036 5.095510 6 7 0 2.108697 10.875574 5.924546 7 7 0 2.700862 12.490046 4.453924 8 7 0 -0.529431 7.361498 6.476604 9 7 0 3.814986 4.264230 11.912594 10 6 0 3.051103 11.699989 5.501660 11 6 0 1.454068 12.114996 4.224471 12 6 0 -0.144468 10.404109 5.144607 13 6 0 -0.084090 9.167662 4.204842 14 6 0 -1.387653 8.322020 4.372605 15 6 0 -1.376627 7.099756 3.447388 16 6 0 -1.519683 7.874239 5.800091 17 6 0 -2.201415 7.296721 8.061960 18 6 0 -0.888168 7.035721 7.764635 19 6 0 3.016086 4.736453 11.211060 20 6 0 0.111762 6.450624 8.664183 21 6 0 -0.089861 6.417296 10.052424 22 6 0 0.857265 5.852841 10.892011 23 6 0 2.034528 5.316019 10.349380 24 6 0 2.251854 5.351039 8.964600 25 6 0 1.295150 5.914802 8.134203 26 6 0 0.062857 9.644521 2.768860 27 6 0 1.203647 9.323508 2.033387 28 6 0 1.350568 9.800491 0.738768 29 6 0 0.394177 10.599684 0.128427 30 6 0 -0.749345 10.926288 0.851620 31 6 0 -0.894016 10.448222 2.145030 32 1 0 4.024366 11.736133 5.972251 33 1 0 0.792786 12.501743 3.462259 34 1 0 0.850015 7.941965 5.352325 35 1 0 -2.242499 8.956745 4.125404 36 1 0 -2.739547 7.104414 8.979630 37 1 0 -0.985684 6.851853 10.484656 38 1 0 0.697480 5.832399 11.965095 39 1 0 3.163823 4.934653 8.549074 40 1 0 1.454565 5.937057 7.061518 41 1 0 1.972605 8.706128 2.481040 42 1 0 0.543386 10.955657 -0.885228 43 1 0 -1.529823 11.547840 0.425535 44 1 0 -0.974926 11.057090 4.874124 45 1 0 -0.276424 10.078952 6.177754 46 1 0 -0.498370 6.482904 3.651089 47 1 0 -2.273729 6.494759 3.601389 48 1 0 -1.346473 7.412750 2.400485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893176 0.000000 3 F 8.733753 5.428514 0.000000 4 O 4.621972 4.241504 4.796035 0.000000 5 N 5.414238 3.858017 5.491371 2.827884 0.000000 6 N 5.918011 5.159207 6.045158 3.047644 1.349147 7 N 7.604135 5.268400 5.338115 4.416648 2.190415 8 N 2.553793 5.229311 7.394454 2.726992 4.351594 9 N 9.344848 12.619547 13.023511 8.918716 10.074141 10 C 7.198488 5.800253 5.912998 3.990544 2.080815 11 C 6.558988 3.965871 5.037100 3.753436 1.344738 12 C 4.052463 3.005774 5.794387 2.422953 1.442429 13 C 4.016675 2.878498 4.879948 1.405044 2.474880 14 C 2.853987 2.985707 5.900309 2.441658 3.831610 15 C 3.744808 3.802980 5.648876 2.946835 5.025150 16 C 1.735287 4.200180 7.172780 2.922451 4.250535 17 C 1.714940 6.302313 9.520369 4.940261 5.874747 18 C 2.541740 6.310405 8.754517 4.026003 5.293378 19 C 8.184113 11.505265 12.134480 7.885885 9.077393 20 C 3.979966 7.583808 9.424294 4.683525 5.988102 21 C 4.700463 8.667760 10.762976 5.996106 6.959905 22 C 6.075074 9.888247 11.539805 6.874520 7.862361 23 C 6.759603 10.151821 11.112235 6.676461 7.915871 24 C 6.290312 9.249871 9.821252 5.529383 7.076754 25 C 4.973014 7.936107 8.907046 4.400207 6.065569 26 C 5.254814 2.375976 3.627872 2.357673 2.958185 27 C 6.423557 3.626433 2.351183 2.647272 3.572672 28 C 7.602497 4.082148 1.346378 4.033710 4.571776 29 C 7.848462 3.620339 2.355936 4.946551 5.045834 30 C 6.926593 2.346916 3.614131 4.796956 4.628484 31 C 5.593945 1.355652 4.073115 3.684536 3.622258 32 H 7.993297 6.874456 6.524155 4.708073 3.122816 33 H 6.729179 3.345728 4.853802 4.246168 2.133525 34 H 4.077085 4.769215 5.746979 0.978850 3.236701 35 H 2.858964 2.265116 6.244414 3.361210 4.105458 36 H 2.451049 7.214459 10.600103 6.001616 6.793129 37 H 4.426898 8.677707 11.295102 6.499817 7.202981 38 H 6.776660 10.749614 12.580369 7.893303 8.701929 39 H 7.115662 9.692837 9.658094 5.724981 7.417019 40 H 4.911204 7.321496 7.914953 3.567286 5.593097 41 H 6.561667 4.514848 2.592999 2.248544 3.694381 42 H 8.887282 4.508544 2.599758 5.991413 6.008513 43 H 7.368517 2.559789 4.514131 5.766997 5.365268 44 H 4.108703 2.313056 6.128136 3.364916 2.072395 45 H 3.472751 3.844697 6.735620 2.717703 2.046491 46 H 4.221844 4.646605 5.538219 2.604087 5.144197 47 H 3.518546 4.379307 6.626875 3.933269 5.938441 48 H 4.646067 3.475186 4.927559 3.337890 5.216113 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428682 6.389682 0.000000 9 N 9.081741 11.159618 7.616890 0.000000 10 C 1.321598 1.358164 5.709049 9.847543 0.000000 11 C 2.203397 1.322046 5.621576 11.239025 2.086615 12 C 2.430501 3.595007 3.343635 9.958968 3.466766 13 C 3.268434 4.342376 2.936233 9.932567 4.233657 14 C 4.599307 5.839093 2.466974 10.019209 5.691045 15 C 5.704437 6.833319 3.156327 10.327282 6.707232 16 C 4.710482 6.397721 1.304289 8.879952 5.968040 17 C 5.996149 8.001304 2.305012 7.760184 7.316615 18 C 5.206880 7.320629 1.376171 6.856120 6.511091 19 C 8.152264 10.289629 6.471216 1.163350 9.004960 20 C 5.574365 7.804123 2.454857 5.389467 6.796846 21 C 6.461369 8.718350 3.724410 4.831537 7.647350 22 C 7.174235 9.428696 4.867730 3.509043 8.249725 23 C 7.105865 9.309515 5.075063 2.592283 8.080154 24 C 6.307370 8.456549 4.238823 3.509302 7.275982 25 C 5.491239 7.665136 2.858262 4.832204 6.594092 26 C 3.957184 4.230310 4.394356 11.253172 4.541229 27 C 4.285923 4.257653 5.157056 11.402373 4.592349 28 C 5.350033 4.781148 6.511977 12.711330 5.402318 29 C 6.050676 5.253969 7.185976 13.809652 6.094387 30 C 5.822847 5.227415 6.663073 13.695301 6.055154 31 C 4.845994 4.735313 5.331353 12.482859 5.328963 32 H 2.100625 2.150666 6.334735 9.547819 1.081667 33 H 3.230928 2.150416 6.103822 12.181891 3.146738 34 H 3.243112 4.991773 1.871849 8.084177 4.357732 35 H 5.084458 6.085142 3.317763 10.924886 6.118961 36 H 6.860077 8.892980 3.349006 7.722100 8.169897 37 H 6.823499 9.041547 4.066004 5.637485 8.039299 38 H 7.994585 10.235013 5.828120 3.490093 9.041247 39 H 6.579969 8.606309 4.881069 3.490952 7.420863 40 H 5.109750 7.162015 2.511453 5.648263 6.180086 41 H 4.072192 4.329048 4.902321 10.586738 4.387539 42 H 6.987820 5.959497 8.262293 14.807526 6.901812 43 H 6.627962 5.917294 7.425744 14.614051 6.839231 44 H 3.262678 3.967537 4.052630 10.891569 4.125050 45 H 2.527354 4.201094 2.745520 9.134496 3.762619 46 H 5.591149 6.853129 2.959126 9.580189 6.575815 47 H 6.617722 7.836889 3.472847 10.541528 7.685003 48 H 6.028960 6.810027 4.157515 11.270938 6.880144 11 12 13 14 15 11 C 0.000000 12 C 2.515770 0.000000 13 C 3.324619 1.554222 0.000000 14 C 4.741729 2.544915 1.562861 0.000000 15 C 5.811138 3.913761 2.553551 1.532996 0.000000 16 C 5.413852 2.953154 2.505731 1.501884 2.481028 17 C 7.162727 4.732636 4.781302 3.914689 4.691839 18 C 6.619506 4.331706 4.226564 3.661955 4.345263 19 C 10.280818 8.883315 8.850639 8.888964 9.227987 20 C 7.321061 5.299351 5.225551 4.916097 5.463664 21 C 8.295333 6.323317 6.462103 6.129648 6.763729 22 C 9.166616 7.399336 7.522794 7.323876 7.871943 23 C 9.169380 7.597785 7.555067 7.514599 7.902859 24 C 8.297975 6.772608 6.532882 6.569563 6.831070 25 C 7.331689 5.582478 5.284249 5.209775 5.523472 26 C 3.187087 2.502825 1.520208 2.534756 3.001390 27 C 3.557522 3.558764 2.529382 3.631771 3.688128 28 C 4.185423 4.691578 3.804258 4.784193 4.697678 29 C 4.494120 5.048807 4.347020 5.135730 5.138165 30 C 4.200498 4.366725 3.844402 4.425719 4.666245 31 C 3.551860 3.092124 2.557076 3.118734 3.625089 32 H 3.131246 4.454038 5.157537 6.595831 7.552592 33 H 1.080664 2.847596 3.526533 4.801367 5.821343 34 H 4.364759 2.663512 1.921355 2.472136 3.048941 35 H 4.863020 2.745063 2.170144 1.093044 2.158205 36 H 8.081081 5.685932 5.840124 4.953268 5.697656 37 H 8.534810 6.468562 6.753659 6.299217 7.052478 38 H 9.998035 8.253997 8.482710 8.257839 8.857734 39 H 8.554693 7.242247 6.880382 7.045075 7.164535 40 H 6.798217 5.117226 4.578740 4.582194 4.735974 41 H 3.863782 3.802595 2.722958 3.875164 3.838179 42 H 5.318124 6.093953 5.431341 6.189488 6.109499 43 H 4.863866 5.049453 4.694523 5.099558 5.379639 44 H 2.727861 1.090508 2.193506 2.811134 4.225806 45 H 3.309893 1.091115 2.181702 2.753218 4.188193 46 H 5.988425 4.210902 2.772399 2.166508 1.092399 47 H 6.772869 4.711506 3.507575 2.172276 1.092945 48 H 5.768975 4.233587 2.815854 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726415 6.610153 5.692775 0.000000 20 C 3.590448 2.535615 1.466761 4.226117 0.000000 21 C 4.716929 3.032161 2.500745 3.716796 1.403202 22 C 5.971900 4.410159 3.771767 2.451249 2.424116 23 C 6.314501 5.205639 4.263852 1.428932 2.797185 24 C 5.532192 4.942878 3.760028 2.451194 2.424733 25 C 4.148585 3.760437 2.481918 3.717147 1.402993 26 C 3.850544 6.217396 5.715597 10.202032 6.705088 27 C 4.868774 7.214292 6.515893 10.419006 7.308429 28 C 6.129092 8.515550 7.875195 11.751057 8.693012 29 C 6.577133 8.977060 8.523961 12.809241 9.494924 30 C 5.864792 8.201907 7.933824 12.641619 9.044845 31 C 4.514013 6.830177 6.574584 11.406407 7.713089 32 H 6.758723 7.926892 7.031323 8.800981 7.105742 33 H 5.676862 7.564043 7.156356 11.193154 8.008736 34 H 2.412581 4.131548 3.108343 7.020823 3.706416 35 H 2.121051 4.272452 4.332268 9.781110 5.694181 36 H 3.491443 1.081058 2.215522 6.611644 2.942263 37 H 4.824477 2.746883 2.727973 4.584403 2.163214 38 H 6.862376 5.077627 4.648240 2.673125 3.409001 39 H 6.175216 5.882382 4.631249 2.673439 3.409764 40 H 3.766964 4.026879 2.681386 4.593311 2.152999 41 H 4.889193 7.110242 6.236237 9.646783 6.839685 42 H 7.644925 10.048578 9.603925 13.824361 10.567539 43 H 6.510092 8.765731 8.639058 13.542077 9.826074 44 H 3.359274 5.080055 4.953180 9.799766 6.063413 45 H 2.559118 3.872549 3.486213 8.044693 4.415630 46 H 2.756283 4.797754 4.168790 8.517902 5.050189 47 H 2.702931 4.532666 4.420976 9.432967 5.596820 48 H 3.435155 5.726840 5.396878 10.189246 6.502772 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411227 1.403059 0.000000 24 C 2.793545 2.431378 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967975 8.999640 8.949173 7.849388 6.649531 27 C 8.626946 9.520543 9.268552 8.057354 6.989106 28 C 10.013243 10.904845 10.627424 9.395437 8.354287 29 C 10.780185 11.772923 11.622209 10.444002 9.319460 30 C 10.267460 11.363561 11.376841 10.291309 9.073642 31 C 8.911898 10.034650 10.110748 9.076580 7.823972 32 H 7.865412 8.297451 8.021008 7.270858 6.783108 33 H 9.012760 9.970621 10.030403 9.139868 8.091182 34 H 5.029803 5.920525 5.767947 4.661178 3.470790 35 H 6.797957 8.064102 8.383657 7.524503 6.151329 36 H 2.940044 4.261537 5.278860 5.290429 4.290537 37 H 1.085433 2.135515 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144950 1.084694 41 H 8.174251 8.951518 8.567814 7.305556 6.341033 42 H 11.858751 12.839028 12.658809 11.460790 10.359803 43 H 11.003317 12.152298 12.248383 11.207901 9.956664 44 H 7.008983 8.164320 8.484995 7.726780 6.498038 45 H 5.334379 6.431912 6.740066 6.042505 4.861860 46 H 6.414692 7.393625 7.255638 6.089191 4.861869 47 H 6.811103 7.960424 8.092334 7.110065 5.798245 48 H 7.818068 8.910432 8.888890 7.764420 6.488262 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507278 5.412195 6.187507 6.972809 7.047342 33 H 3.029409 3.508797 3.876246 3.858906 3.416967 34 H 3.192587 3.612349 4.998958 5.878807 5.632094 35 H 2.761867 4.048082 5.009125 5.062324 4.101983 36 H 7.271814 8.289961 9.586953 10.019028 9.199575 37 H 8.272361 9.073379 10.446764 11.099628 10.461944 38 H 9.975258 10.539586 11.924877 12.764235 12.310578 39 H 8.075254 8.096821 9.378974 10.520020 10.510156 40 H 5.840295 6.067381 7.410405 8.422129 8.265136 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383488 2.165421 1.084906 44 H 2.739431 3.977597 4.907966 4.960373 4.030947 45 H 3.453173 4.465096 5.683943 6.108619 5.413810 46 H 3.330033 3.685492 4.786081 5.491235 5.257725 47 H 4.009206 4.748957 5.679612 6.002466 5.433546 48 H 2.665091 3.207627 3.966944 4.283533 3.885935 31 32 33 34 35 31 C 0.000000 32 H 6.363711 0.000000 33 H 2.966032 4.162851 0.000000 34 H 4.428285 4.985631 4.936314 0.000000 35 H 2.822196 7.099960 4.713780 3.478327 0.000000 36 H 7.829354 8.731991 8.488222 5.171440 5.219358 37 H 9.082491 8.325779 9.186853 5.558683 6.815441 38 H 10.966876 9.046349 10.806824 6.942785 8.936765 39 H 9.374289 7.323980 9.421165 4.961536 8.060670 40 H 7.073775 6.435810 7.515830 2.703049 5.604244 41 H 3.371248 5.057588 4.094075 3.176229 4.531428 42 H 3.392062 7.729902 4.620956 6.934222 6.071510 43 H 2.137773 7.851785 3.940322 6.552803 4.572823 44 H 2.797359 5.163323 2.684248 3.641853 2.564911 45 H 4.096419 4.613596 3.793025 2.552824 3.055641 46 H 4.260105 7.310222 6.158665 2.615570 3.063796 47 H 4.433335 8.529887 6.745867 3.862377 2.517328 48 H 3.079621 7.764990 5.621534 3.717256 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324850 0.000000 38 H 4.726963 2.462525 0.000000 39 H 6.304207 4.963924 4.307898 0.000000 40 H 4.757358 4.302272 4.962781 2.477741 0.000000 41 H 8.185447 8.731992 9.991574 7.243208 5.377443 42 H 11.087162 12.184151 13.834823 11.494575 9.442847 43 H 9.714937 11.114599 13.068611 11.478521 9.188238 44 H 5.965963 7.011577 8.965279 8.253408 6.074690 45 H 4.771306 5.428317 7.243964 6.627388 4.575222 46 H 5.813992 6.860848 8.424720 6.308645 3.967736 47 H 5.432692 7.011843 8.900470 7.515350 5.117000 48 H 6.732078 8.111634 9.907422 8.018035 5.634599 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465626 5.956987 4.509843 0.000000 45 H 4.539655 7.164246 6.067674 1.773165 0.000000 46 H 3.523841 6.455149 6.092755 4.758792 4.400552 47 H 4.916979 6.925711 6.014405 4.911375 4.844928 48 H 3.563088 5.188417 4.586176 4.420198 4.745672 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327058 0.0737501 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8660204079 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8116139366 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= -0.000001 -0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2933. Iteration 1 A*A^-1 deviation from orthogonality is 3.08D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2933. Iteration 1 A^-1*A deviation from orthogonality is 4.22D-15 for 3336 928. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 A.U. after 2 cycles NFock= 2 Conv=0.63D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000199 -0.000003022 -0.000001882 2 9 -0.000000539 -0.000001589 -0.000000851 3 9 0.000002074 0.000002637 0.000001322 4 8 0.000000660 0.000000694 0.000000406 5 7 -0.000002033 0.000000767 0.000000630 6 7 -0.000002109 0.000001422 0.000001510 7 7 -0.000003050 0.000002020 0.000001803 8 7 0.000000474 -0.000000864 -0.000000682 9 7 0.000000139 0.000001970 0.000001235 10 6 -0.000002727 0.000002292 0.000001999 11 6 -0.000002238 0.000001358 0.000001090 12 6 -0.000001499 -0.000000474 0.000000021 13 6 0.000000116 -0.000000212 -0.000000123 14 6 0.000000768 -0.000001290 -0.000000963 15 6 0.000002318 -0.000001159 -0.000001145 16 6 0.000000395 -0.000001626 -0.000001069 17 6 -0.000000418 -0.000002537 -0.000001528 18 6 -0.000000015 -0.000001358 -0.000000974 19 6 -0.000000066 0.000001494 0.000000746 20 6 0.000000048 -0.000000695 -0.000000445 21 6 -0.000000690 -0.000001074 -0.000000430 22 6 -0.000000533 -0.000000438 -0.000000182 23 6 0.000000146 0.000000670 0.000000448 24 6 0.000000777 0.000001085 0.000000726 25 6 0.000000849 0.000000374 0.000000111 26 6 0.000000421 0.000000216 0.000000070 27 6 0.000001209 0.000001261 0.000000565 28 6 0.000001501 0.000001591 0.000000673 29 6 0.000001084 0.000000864 0.000000394 30 6 0.000000473 -0.000000233 -0.000000242 31 6 0.000000227 -0.000000537 -0.000000438 32 1 -0.000003001 0.000003054 0.000002506 33 1 -0.000002284 0.000000651 0.000000884 34 1 0.000000546 0.000000466 0.000000202 35 1 0.000000342 -0.000001966 -0.000001329 36 1 -0.000000703 -0.000003145 -0.000001874 37 1 -0.000001315 -0.000001868 -0.000000973 38 1 -0.000001250 -0.000000665 -0.000000235 39 1 0.000001346 0.000001943 0.000000966 40 1 0.000001315 0.000000708 0.000000196 41 1 0.000001465 0.000001838 0.000000917 42 1 0.000001365 0.000001137 0.000000492 43 1 0.000000169 -0.000000826 -0.000000545 44 1 -0.000001845 -0.000000964 -0.000000367 45 1 -0.000001717 -0.000000651 -0.000000079 46 1 0.000002694 -0.000000426 -0.000000762 47 1 0.000002718 -0.000001931 -0.000001715 48 1 0.000002594 -0.000000960 -0.000001079 ------------------------------------------------------------------- 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 0.000000040 Search for a local minimum. Step number 152 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 152 DE= -2.55D-11 DEPred=-1.39D-12 R= 1.83D+01 Trust test= 1.83D+01 RLast= 2.61D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-1.61971386D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.39759542D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000742 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 -0.00000 0.00000 -0.00000 -0.00000 3.27922 R2 3.24077 -0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R4 2.54429 -0.00000 0.00000 -0.00000 -0.00000 2.54429 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.84976 0.00000 0.00000 0.00000 0.00000 1.84976 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54119 0.00000 0.00000 0.00000 0.00000 2.54119 R9 2.72580 0.00000 0.00000 0.00000 0.00000 2.72580 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49830 -0.00000 0.00000 -0.00000 -0.00000 2.49830 R13 2.46475 -0.00000 0.00000 -0.00000 -0.00000 2.46475 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19841 0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70029 -0.00000 0.00000 -0.00000 -0.00000 2.70029 R33 2.65167 0.00000 0.00000 0.00000 0.00000 2.65167 R34 2.65127 0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65140 -0.00000 0.00000 -0.00000 -0.00000 2.65140 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64971 -0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 -0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 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 1.56443 0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85047 -0.00000 0.00000 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0.00000 0.00000 0.00727 D84 3.13999 -0.00000 0.00000 -0.00000 -0.00000 3.13999 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 -3.11527 -0.00000 0.00000 0.00000 0.00000 -3.11527 D88 0.01632 0.00000 0.00000 0.00000 0.00000 0.01632 D89 3.13834 0.00000 0.00000 0.00000 0.00000 3.13834 D90 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D91 0.00670 0.00000 0.00000 0.00000 0.00000 0.00670 D92 -3.13115 0.00000 0.00000 0.00000 0.00000 -3.13115 D93 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D94 0.00377 0.00000 0.00000 0.00000 0.00000 0.00377 D95 -0.00385 0.00000 0.00000 -0.00000 -0.00000 -0.00385 D96 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13275 0.00000 0.00000 0.00000 0.00000 -3.13275 D99 3.13760 -0.00000 0.00000 -0.00000 -0.00000 3.13760 D100 0.00494 0.00000 0.00000 -0.00000 -0.00000 0.00494 D101 -3.10352 0.00000 0.00000 -0.00000 -0.00000 -3.10352 D102 0.03241 0.00000 0.00000 -0.00000 -0.00000 0.03241 D103 0.00100 -0.00000 0.00000 -0.00000 -0.00000 0.00100 D104 3.13693 -0.00000 0.00000 -0.00000 -0.00000 3.13693 D105 -0.02773 0.00000 0.00000 0.00000 0.00000 -0.02773 D106 3.10241 0.00000 0.00000 0.00000 0.00000 3.10241 D107 -3.13141 0.00000 0.00000 -0.00000 -0.00000 -3.13141 D108 -0.00128 0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.13922 0.00000 0.00000 0.00000 0.00000 3.13922 D110 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D111 0.00334 0.00000 0.00000 -0.00000 -0.00000 0.00334 D112 -3.13584 0.00000 0.00000 -0.00000 -0.00000 -3.13584 D113 -3.14004 0.00000 0.00000 -0.00000 -0.00000 -3.14004 D114 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D115 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 D116 3.14016 -0.00000 0.00000 -0.00000 -0.00000 3.14016 D117 0.00061 -0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14042 0.00000 0.00000 -0.00000 -0.00000 -3.14042 D120 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D121 3.13079 -0.00000 0.00000 0.00000 0.00000 3.13079 D122 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000060 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-2.428204D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995441 7.984303 6.706316 2 9 0 -2.014305 10.796736 2.824208 3 9 0 2.463732 9.476352 0.054274 4 8 0 1.049214 8.394200 4.507368 5 7 0 1.083035 11.160037 5.095513 6 7 0 2.108686 10.875580 5.924562 7 7 0 2.700869 12.490039 4.453934 8 7 0 -0.529430 7.361500 6.476604 9 7 0 3.814988 4.264227 11.912589 10 6 0 3.051098 11.699990 5.501680 11 6 0 1.454078 12.114989 4.224471 12 6 0 -0.144471 10.404113 5.144604 13 6 0 -0.084091 9.167664 4.204841 14 6 0 -1.387654 8.322021 4.372605 15 6 0 -1.376627 7.099756 3.447388 16 6 0 -1.519682 7.874241 5.800091 17 6 0 -2.201414 7.296723 8.061961 18 6 0 -0.888167 7.035723 7.764634 19 6 0 3.016088 4.736451 11.211056 20 6 0 0.111764 6.450625 8.664182 21 6 0 -0.089856 6.417300 10.052424 22 6 0 0.857269 5.852844 10.892010 23 6 0 2.034530 5.316018 10.349377 24 6 0 2.251854 5.351036 8.964596 25 6 0 1.295149 5.914800 8.134201 26 6 0 0.062856 9.644521 2.768858 27 6 0 1.203647 9.323508 2.033386 28 6 0 1.350566 9.800489 0.738766 29 6 0 0.394174 10.599680 0.128424 30 6 0 -0.749348 10.926284 0.851617 31 6 0 -0.894018 10.448220 2.145028 32 1 0 4.024356 11.736136 5.972282 33 1 0 0.792804 12.501731 3.462249 34 1 0 0.850015 7.941970 5.352327 35 1 0 -2.242499 8.956746 4.125403 36 1 0 -2.739545 7.104416 8.979631 37 1 0 -0.985678 6.851860 10.484656 38 1 0 0.697487 5.832404 11.965093 39 1 0 3.163820 4.934647 8.549070 40 1 0 1.454562 5.937053 7.061515 41 1 0 1.972605 8.706129 2.481040 42 1 0 0.543383 10.955652 -0.885232 43 1 0 -1.529826 11.547835 0.425531 44 1 0 -0.974927 11.057096 4.874113 45 1 0 -0.276434 10.078958 6.177750 46 1 0 -0.498370 6.482905 3.651090 47 1 0 -2.273729 6.494759 3.601391 48 1 0 -1.346474 7.412749 2.400485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893175 0.000000 3 F 8.733753 5.428514 0.000000 4 O 4.621971 4.241504 4.796037 0.000000 5 N 5.414235 3.858021 5.491376 2.827881 0.000000 6 N 5.918000 5.159211 6.045179 3.047649 1.349147 7 N 7.604132 5.268410 5.338123 4.416641 2.190415 8 N 2.553793 5.229310 7.394454 2.726990 4.351590 9 N 9.344848 12.619548 13.023509 8.918714 10.074139 10 C 7.198479 5.800261 5.913020 3.990544 2.080815 11 C 6.558989 3.965880 5.037098 3.753428 1.344738 12 C 4.052462 3.005772 5.794387 2.422954 1.442430 13 C 4.016675 2.878497 4.879949 1.405044 2.474880 14 C 2.853987 2.985706 5.900308 2.441659 3.831610 15 C 3.744808 3.802979 5.648875 2.946837 5.025150 16 C 1.735287 4.200179 7.172779 2.922450 4.250532 17 C 1.714940 6.302313 9.520369 4.940260 5.874743 18 C 2.541740 6.310405 8.754517 4.026001 5.293374 19 C 8.184113 11.505265 12.134478 7.885883 9.077390 20 C 3.979965 7.583808 9.424293 4.683524 5.988098 21 C 4.700463 8.667760 10.762975 5.996103 6.959899 22 C 6.075074 9.888247 11.539803 6.874517 7.862356 23 C 6.759603 10.151822 11.112234 6.676459 7.915869 24 C 6.290312 9.249872 9.821251 5.529382 7.076753 25 C 4.973013 7.936108 8.907046 4.400207 6.065569 26 C 5.254814 2.375976 3.627872 2.357673 2.958188 27 C 6.423556 3.626432 2.351183 2.647273 3.572676 28 C 7.602497 4.082148 1.346378 4.033711 4.571782 29 C 7.848461 3.620339 2.355936 4.946552 5.045840 30 C 6.926593 2.346917 3.614131 4.796957 4.628491 31 C 5.593944 1.355652 4.073115 3.684536 3.622263 32 H 7.993285 6.874465 6.524185 4.708076 3.122816 33 H 6.729185 3.345738 4.853783 4.246155 2.133525 34 H 4.077083 4.769214 5.746981 0.978850 3.236697 35 H 2.858964 2.265115 6.244414 3.361210 4.105458 36 H 2.451049 7.214459 10.600103 6.001614 6.793125 37 H 4.426898 8.677706 11.295100 6.499813 7.202974 38 H 6.776660 10.749613 12.580366 7.893299 8.701923 39 H 7.115661 9.692838 9.658094 5.724982 7.417021 40 H 4.911203 7.321497 7.914954 3.567288 5.593099 41 H 6.561667 4.514848 2.592999 2.248546 3.694383 42 H 8.887282 4.508544 2.599758 5.991414 6.008520 43 H 7.368517 2.559790 4.514131 5.766997 5.365274 44 H 4.108710 2.313051 6.128130 3.364916 2.072395 45 H 3.472745 3.844690 6.735623 2.717707 2.046491 46 H 4.221843 4.646604 5.538218 2.604089 5.144197 47 H 3.518546 4.379305 6.626875 3.933271 5.938441 48 H 4.646067 3.475184 4.927559 3.337892 5.216115 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428675 6.389674 0.000000 9 N 9.081735 11.159604 7.616889 0.000000 10 C 1.321598 1.358164 5.709041 9.847530 0.000000 11 C 2.203397 1.322046 5.621571 11.239018 2.086615 12 C 2.430501 3.595007 3.343637 9.958973 3.466766 13 C 3.268438 4.342376 2.936232 9.932567 4.233660 14 C 4.599307 5.839093 2.466974 10.019208 5.691046 15 C 5.704440 6.833320 3.156327 10.327280 6.707236 16 C 4.710476 6.397717 1.304289 8.879951 5.968034 17 C 5.996136 8.001298 2.305012 7.760184 7.316603 18 C 5.206869 7.320620 1.376171 6.856120 6.511079 19 C 8.152257 10.289615 6.471215 1.163350 9.004947 20 C 5.574355 7.804112 2.454857 5.389467 6.796832 21 C 6.461353 8.718337 3.724410 4.831536 7.647331 22 C 7.174222 9.428681 4.867730 3.509043 8.249706 23 C 7.105857 9.309501 5.075062 2.592282 8.080140 24 C 6.307368 8.456539 4.238823 3.509302 7.275974 25 C 5.491237 7.665127 2.858262 4.832204 6.594084 26 C 3.957196 4.230316 4.394356 11.253171 4.541240 27 C 4.285940 4.257658 5.157055 11.402372 4.592364 28 C 5.350051 4.781158 6.511976 12.711329 5.402339 29 C 6.050693 5.253983 7.185975 13.809651 6.094408 30 C 5.822861 5.227430 6.663072 13.695301 6.055172 31 C 4.846004 4.735324 5.331352 12.482859 5.328976 32 H 2.100625 2.150666 6.334725 9.547801 1.081667 33 H 3.230929 2.150416 6.103819 12.181885 3.146738 34 H 3.243112 4.991764 1.871847 8.084175 4.357727 35 H 5.084457 6.085145 3.317763 10.924886 6.118962 36 H 6.860063 8.892973 3.349007 7.722100 8.169883 37 H 6.823479 9.041532 4.066003 5.637484 8.039277 38 H 7.994568 10.234997 5.828120 3.490093 9.041225 39 H 6.579972 8.606300 4.881069 3.490951 7.420859 40 H 5.109754 7.162009 2.511453 5.648263 6.180084 41 H 4.072209 4.329048 4.902320 10.586736 4.387552 42 H 6.987838 5.959513 8.262292 14.807524 6.901835 43 H 6.627974 5.917311 7.425744 14.614051 6.839248 44 H 3.262676 3.967537 4.052637 10.891578 4.125049 45 H 2.527352 4.201094 2.745523 9.134506 3.762617 46 H 5.591155 6.853127 2.959126 9.580185 6.575818 47 H 6.617724 7.836889 3.472847 10.541525 7.685005 48 H 6.028967 6.810030 4.157515 11.270936 6.880151 11 12 13 14 15 11 C 0.000000 12 C 2.515771 0.000000 13 C 3.324617 1.554222 0.000000 14 C 4.741729 2.544915 1.562861 0.000000 15 C 5.811137 3.913760 2.553552 1.532997 0.000000 16 C 5.413850 2.953154 2.505731 1.501884 2.481028 17 C 7.162726 4.732637 4.781302 3.914689 4.691839 18 C 6.619502 4.331708 4.226563 3.661955 4.345263 19 C 10.280811 8.883320 8.850639 8.888963 9.227985 20 C 7.321056 5.299354 5.225551 4.916097 5.463663 21 C 8.295326 6.323319 6.462102 6.129648 6.763728 22 C 9.166609 7.399339 7.522793 7.323876 7.871942 23 C 9.169373 7.597790 7.555068 7.514599 7.902857 24 C 8.297970 6.772614 6.532883 6.569563 6.831067 25 C 7.331684 5.582484 5.284250 5.209775 5.523470 26 C 3.187087 2.502825 1.520208 2.534756 3.001390 27 C 3.557519 3.558765 2.529382 3.631771 3.688128 28 C 4.185423 4.691578 3.804259 4.784193 4.697678 29 C 4.494125 5.048806 4.347020 5.135729 5.138164 30 C 4.200506 4.366724 3.844402 4.425718 4.666243 31 C 3.551867 3.092123 2.557076 3.118734 3.625088 32 H 3.131246 4.454038 5.157541 6.595832 7.552597 33 H 1.080664 2.847597 3.526527 4.801367 5.821339 34 H 4.364750 2.663513 1.921355 2.472136 3.048942 35 H 4.863024 2.745061 2.170144 1.093044 2.158205 36 H 8.081081 5.685933 5.840124 4.953268 5.697655 37 H 8.534803 6.468562 6.753658 6.299217 7.052478 38 H 9.998027 8.253999 8.482709 8.257838 8.857733 39 H 8.554688 7.242254 6.880384 7.045075 7.164532 40 H 6.798214 5.117233 4.578743 4.582194 4.735971 41 H 3.863774 3.802596 2.722959 3.875164 3.838179 42 H 5.318129 6.093952 5.431341 6.189488 6.109498 43 H 4.863876 5.049451 4.694523 5.099557 5.379637 44 H 2.727863 1.090508 2.193506 2.811137 4.225807 45 H 3.309894 1.091115 2.181703 2.753214 4.188191 46 H 5.988422 4.210902 2.772399 2.166508 1.092399 47 H 6.772869 4.711506 3.507575 2.172276 1.092945 48 H 5.768975 4.233586 2.815854 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726415 6.610153 5.692775 0.000000 20 C 3.590448 2.535615 1.466761 4.226117 0.000000 21 C 4.716929 3.032161 2.500745 3.716796 1.403202 22 C 5.971900 4.410160 3.771767 2.451249 2.424116 23 C 6.314501 5.205639 4.263852 1.428932 2.797185 24 C 5.532191 4.942878 3.760028 2.451194 2.424733 25 C 4.148585 3.760437 2.481918 3.717146 1.402993 26 C 3.850544 6.217395 5.715597 10.202031 6.705088 27 C 4.868774 7.214292 6.515892 10.419005 7.308428 28 C 6.129092 8.515550 7.875194 11.751055 8.693011 29 C 6.577132 8.977060 8.523960 12.809240 9.494924 30 C 5.864791 8.201907 7.933823 12.641619 9.044844 31 C 4.514013 6.830177 6.574584 11.406407 7.713089 32 H 6.758716 7.926875 7.031307 8.800963 7.105725 33 H 5.676862 7.564047 7.156356 11.193149 8.008733 34 H 2.412580 4.131546 3.108341 7.020821 3.706414 35 H 2.121051 4.272452 4.332268 9.781109 5.694181 36 H 3.491443 1.081058 2.215522 6.611644 2.942264 37 H 4.824477 2.746884 2.727973 4.584403 2.163214 38 H 6.862375 5.077627 4.648240 2.673125 3.409001 39 H 6.175216 5.882382 4.631248 2.673439 3.409764 40 H 3.766963 4.026879 2.681386 4.593310 2.152999 41 H 4.889193 7.110242 6.236237 9.646781 6.839684 42 H 7.644924 10.048578 9.603924 13.824359 10.567538 43 H 6.510091 8.765731 8.639058 13.542077 9.826074 44 H 3.359279 5.080063 4.953188 9.799775 6.063422 45 H 2.559115 3.872548 3.486215 8.044703 4.415636 46 H 2.756283 4.797754 4.168789 8.517899 5.050188 47 H 2.702931 4.532666 4.420975 9.432964 5.596818 48 H 3.435155 5.726839 5.396878 10.189243 6.502771 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411227 1.403059 0.000000 24 C 2.793545 2.431378 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967974 8.999639 8.949173 7.849388 6.649531 27 C 8.626944 9.520541 9.268551 8.057354 6.989106 28 C 10.013242 10.904843 10.627423 9.395437 8.354287 29 C 10.780184 11.772922 11.622208 10.444002 9.319459 30 C 10.267459 11.363561 11.376840 10.291309 9.073642 31 C 8.911897 10.034649 10.110748 9.076581 7.823973 32 H 7.865387 8.297426 8.020990 7.270847 6.783098 33 H 9.012758 9.970617 10.030398 9.139863 8.091177 34 H 5.029800 5.920522 5.767946 4.661178 3.470790 35 H 6.797957 8.064101 8.383657 7.524503 6.151329 36 H 2.940045 4.261538 5.278860 5.290429 4.290536 37 H 1.085433 2.135516 3.390983 3.878746 3.406597 38 H 2.149493 1.085107 2.159833 3.413320 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144950 1.084695 41 H 8.174249 8.951516 8.567813 7.305555 6.341033 42 H 11.858750 12.839026 12.658808 11.460790 10.359802 43 H 11.003316 12.152297 12.248383 11.207902 9.956664 44 H 7.008991 8.164328 8.485004 7.726790 6.498047 45 H 5.334383 6.431918 6.740075 6.042516 4.861871 46 H 6.414691 7.393623 7.255636 6.089188 4.861866 47 H 6.811103 7.960423 8.092332 7.110061 5.798242 48 H 7.818067 8.910431 8.888889 7.764417 6.488260 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507292 5.412216 6.187533 6.972835 7.047363 33 H 3.029400 3.508781 3.876231 3.858897 3.416967 34 H 3.192587 3.612350 4.998959 5.878808 5.632094 35 H 2.761868 4.048083 5.009125 5.062324 4.101983 36 H 7.271814 8.289961 9.586953 10.019028 9.199575 37 H 8.272359 9.073377 10.446762 11.099626 10.461942 38 H 9.975256 10.539584 11.924875 12.764234 12.310577 39 H 8.075255 8.096822 9.378974 10.520020 10.510156 40 H 5.840296 6.067381 7.410405 8.422129 8.265136 41 H 2.147221 1.082981 2.149436 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383488 2.165420 1.084906 44 H 2.739427 3.977593 4.907960 4.960366 4.030940 45 H 3.453173 4.465099 5.683945 6.108618 5.413807 46 H 3.330033 3.685492 4.786080 5.491234 5.257724 47 H 4.009206 4.748957 5.679611 6.002464 5.433544 48 H 2.665091 3.207627 3.966943 4.283532 3.885933 31 32 33 34 35 31 C 0.000000 32 H 6.363726 0.000000 33 H 2.966033 4.162851 0.000000 34 H 4.428285 4.985628 4.936303 0.000000 35 H 2.822195 7.099961 4.713784 3.478326 0.000000 36 H 7.829355 8.731972 8.488228 5.171438 5.219358 37 H 9.082490 8.325750 9.186852 5.558679 6.815441 38 H 10.966875 9.046320 10.806821 6.942781 8.936765 39 H 9.374289 7.323975 9.421158 4.961537 8.060669 40 H 7.073776 6.435808 7.515825 2.703052 5.604244 41 H 3.371248 5.057608 4.094056 3.176231 4.531429 42 H 3.392061 7.729931 4.620948 6.934223 6.071510 43 H 2.137773 7.851805 3.940328 6.552803 4.572822 44 H 2.797353 5.163322 2.684252 3.641855 2.564913 45 H 4.096415 4.613594 3.793027 2.552828 3.055634 46 H 4.260104 7.310227 6.158657 2.615573 3.063796 47 H 4.433333 8.529890 6.745865 3.862379 2.517328 48 H 3.079619 7.764999 5.621529 3.717258 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324852 0.000000 38 H 4.726965 2.462525 0.000000 39 H 6.304206 4.963924 4.307898 0.000000 40 H 4.757357 4.302272 4.962781 2.477741 0.000000 41 H 8.185446 8.731989 9.991572 7.243208 5.377444 42 H 11.087161 12.184149 13.834821 11.494574 9.442847 43 H 9.714938 11.114598 13.068611 11.478522 9.188238 44 H 5.965972 7.011584 8.965287 8.253418 6.074699 45 H 4.771305 5.428317 7.243969 6.627401 4.575234 46 H 5.813991 6.860848 8.424719 6.308641 3.967732 47 H 5.432691 7.011843 8.900470 7.515346 5.116996 48 H 6.732078 8.111634 9.907421 8.018032 5.634597 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465623 5.956980 4.509837 0.000000 45 H 4.539660 7.164245 6.067670 1.773165 0.000000 46 H 3.523842 6.455147 6.092753 4.758793 4.400553 47 H 4.916980 6.925710 6.014403 4.911377 4.844925 48 H 3.563089 5.188415 4.586174 4.420197 4.745670 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327056 0.0737501 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8659964216 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8115899621 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= -0.000001 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 3.55D-15 for 372. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2523 531. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 239. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3336 928. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 A.U. after 4 cycles NFock= 4 Conv=0.16D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000224 -0.000003006 -0.000001900 2 9 -0.000000469 -0.000001595 -0.000001013 3 9 0.000002143 0.000002624 0.000001272 4 8 0.000000577 0.000000843 0.000000331 5 7 -0.000002074 0.000000613 0.000000966 6 7 -0.000002394 0.000001459 0.000001096 7 7 -0.000002602 0.000002344 0.000001941 8 7 0.000000413 -0.000000940 -0.000000571 9 7 0.000000149 0.000001959 0.000001262 10 6 -0.000002690 0.000002275 0.000001937 11 6 -0.000002512 0.000000875 0.000001245 12 6 -0.000001338 -0.000000233 0.000000038 13 6 0.000000158 -0.000000117 -0.000000132 14 6 0.000000750 -0.000001293 -0.000000947 15 6 0.000002268 -0.000001141 -0.000001137 16 6 0.000000272 -0.000001602 -0.000001166 17 6 -0.000000271 -0.000002574 -0.000001616 18 6 0.000000062 -0.000001438 -0.000000721 19 6 0.000000252 0.000001322 0.000000980 20 6 -0.000000015 -0.000000639 -0.000000430 21 6 -0.000000709 -0.000001035 -0.000000698 22 6 -0.000000833 -0.000000310 -0.000000067 23 6 0.000000051 0.000000710 0.000000448 24 6 0.000000820 0.000001103 0.000000361 25 6 0.000000668 0.000000450 0.000000125 26 6 0.000000612 0.000000127 -0.000000045 27 6 0.000001130 0.000001258 0.000000616 28 6 0.000001455 0.000001554 0.000000835 29 6 0.000001173 0.000000854 0.000000285 30 6 0.000000414 -0.000000194 -0.000000202 31 6 0.000000075 -0.000000541 -0.000000274 32 1 -0.000003000 0.000003055 0.000002452 33 1 -0.000002309 0.000000733 0.000000819 34 1 0.000000558 0.000000440 0.000000169 35 1 0.000000369 -0.000002006 -0.000001324 36 1 -0.000000685 -0.000003138 -0.000001882 37 1 -0.000001269 -0.000001900 -0.000000968 38 1 -0.000001219 -0.000000690 -0.000000184 39 1 0.000001411 0.000001919 0.000000992 40 1 0.000001344 0.000000707 0.000000232 41 1 0.000001437 0.000001852 0.000000906 42 1 0.000001366 0.000001149 0.000000466 43 1 0.000000133 -0.000000804 -0.000000554 44 1 -0.000001826 -0.000001093 -0.000000274 45 1 -0.000001690 -0.000000602 -0.000000116 46 1 0.000002730 -0.000000440 -0.000000758 47 1 0.000002738 -0.000001930 -0.000001722 48 1 0.000002599 -0.000000963 -0.000001075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003138 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000234 RMS 0.000000047 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= -2.05D-11 DEPred=-2.43D-12 R= 8.43D+00 Trust test= 8.43D+00 RLast= 2.89D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 0 0 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-2.22462433D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.39759540D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000808 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 -0.00000 0.00000 0.00000 0.00000 3.27922 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R4 2.54429 0.00000 0.00000 0.00000 0.00000 2.54429 R5 2.65515 -0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.84976 -0.00000 0.00000 -0.00000 -0.00000 1.84976 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54119 -0.00000 0.00000 -0.00000 -0.00000 2.54119 R9 2.72580 -0.00000 0.00000 -0.00000 -0.00000 2.72580 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49830 0.00000 0.00000 0.00000 0.00000 2.49830 R13 2.46475 0.00000 0.00000 0.00000 0.00000 2.46475 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70029 0.00000 0.00000 0.00000 0.00000 2.70029 R33 2.65167 -0.00000 0.00000 -0.00000 -0.00000 2.65167 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65140 0.00000 0.00000 0.00000 0.00000 2.65140 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64971 0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 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 1.56443 -0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85047 0.00000 0.00000 0.00000 0.00000 1.85047 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11243 0.00000 0.00000 0.00000 0.00000 2.11243 A5 2.25108 0.00000 0.00000 -0.00000 -0.00000 2.25108 A6 1.78642 0.00000 0.00000 0.00000 0.00000 1.78642 A7 1.78448 -0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96125 0.00000 0.00000 0.00000 0.00000 1.96125 A9 2.01067 -0.00000 0.00000 0.00000 0.00000 2.01067 A10 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15103 -0.00000 0.00000 -0.00000 -0.00000 2.15103 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 -0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 -0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94258 -0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90267 0.00000 0.00000 0.00000 0.00000 1.90267 A17 1.86640 0.00000 0.00000 0.00000 0.00000 1.86640 A18 1.93475 0.00000 0.00000 -0.00000 -0.00000 1.93475 A19 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89779 -0.00000 0.00000 -0.00000 -0.00000 1.89779 A21 1.91674 -0.00000 0.00000 -0.00000 -0.00000 1.91674 A22 1.93029 0.00000 0.00000 -0.00000 -0.00000 1.93029 A23 1.87349 -0.00000 0.00000 -0.00000 -0.00000 1.87349 A24 1.91044 0.00000 0.00000 0.00000 0.00000 1.91044 A25 1.90219 0.00000 0.00000 0.00000 0.00000 1.90219 A26 1.93024 -0.00000 0.00000 0.00000 0.00000 1.93024 A27 1.93973 -0.00000 0.00000 -0.00000 -0.00000 1.93973 A28 1.91418 0.00000 0.00000 0.00000 0.00000 1.91418 A29 1.89003 0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91405 0.00000 0.00000 -0.00000 -0.00000 1.91405 A31 1.90935 0.00000 0.00000 -0.00000 -0.00000 1.90935 A32 1.89582 -0.00000 0.00000 0.00000 0.00000 1.89582 A33 1.92139 -0.00000 0.00000 -0.00000 -0.00000 1.92139 A34 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A35 1.92829 0.00000 0.00000 -0.00000 -0.00000 1.92829 A36 1.89764 -0.00000 0.00000 -0.00000 -0.00000 1.89764 A37 1.89452 -0.00000 0.00000 -0.00000 -0.00000 1.89452 A38 1.89240 -0.00000 0.00000 0.00000 0.00000 1.89240 A39 1.98203 -0.00000 0.00000 -0.00000 -0.00000 1.98203 A40 2.15581 -0.00000 0.00000 0.00000 0.00000 2.15581 A41 2.14534 0.00000 0.00000 0.00000 0.00000 2.14534 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10815 -0.00000 0.00000 0.00000 0.00000 2.10815 A44 2.24822 -0.00000 0.00000 -0.00000 -0.00000 2.24822 A45 1.99045 -0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08372 0.00000 0.00000 0.00000 0.00000 2.08372 A47 2.20894 -0.00000 0.00000 0.00000 0.00000 2.20894 A48 2.11562 -0.00000 0.00000 -0.00000 -0.00000 2.11562 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07813 0.00000 0.00000 -0.00000 -0.00000 2.07813 A51 2.10696 0.00000 0.00000 0.00000 0.00000 2.10696 A52 2.09791 -0.00000 0.00000 0.00000 0.00000 2.09791 A53 2.07814 -0.00000 0.00000 -0.00000 -0.00000 2.07814 A54 2.08860 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A55 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A56 2.09302 -0.00000 0.00000 -0.00000 -0.00000 2.09302 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09348 0.00000 0.00000 0.00000 0.00000 2.09348 A59 2.09722 -0.00000 0.00000 -0.00000 -0.00000 2.09722 A60 2.08824 -0.00000 0.00000 0.00000 0.00000 2.08824 A61 2.09302 -0.00000 0.00000 -0.00000 -0.00000 2.09302 A62 2.10192 0.00000 0.00000 0.00000 0.00000 2.10192 A63 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A64 2.08254 0.00000 0.00000 0.00000 0.00000 2.08254 A65 2.09345 -0.00000 0.00000 -0.00000 -0.00000 2.09345 A66 2.10013 -0.00000 0.00000 -0.00000 -0.00000 2.10013 A67 2.13671 0.00000 0.00000 0.00000 0.00000 2.13671 A68 2.04572 0.00000 0.00000 0.00000 0.00000 2.04572 A69 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08747 -0.00000 0.00000 -0.00000 -0.00000 2.08747 A71 2.10189 -0.00000 0.00000 0.00000 0.00000 2.10189 A72 2.07048 0.00000 0.00000 -0.00000 -0.00000 2.07048 A73 2.07697 -0.00000 0.00000 -0.00000 -0.00000 2.07697 A74 2.13573 0.00000 0.00000 0.00000 0.00000 2.13573 A75 2.06327 -0.00000 0.00000 -0.00000 -0.00000 2.06327 A76 2.10042 0.00000 0.00000 0.00000 0.00000 2.10042 A77 2.11950 0.00000 0.00000 0.00000 0.00000 2.11950 A78 2.08233 -0.00000 0.00000 0.00000 0.00000 2.08233 A79 2.11929 0.00000 0.00000 0.00000 0.00000 2.11930 A80 2.08156 -0.00000 0.00000 -0.00000 -0.00000 2.08156 A81 2.08326 0.00000 0.00000 0.00000 0.00000 2.08326 A82 2.05437 -0.00000 0.00000 -0.00000 -0.00000 2.05437 A83 2.14550 -0.00000 0.00000 -0.00000 -0.00000 2.14550 A84 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14206 -0.00000 0.00000 0.00000 0.00000 3.14206 D1 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D2 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D3 0.00746 0.00000 0.00000 0.00000 0.00000 0.00746 D4 -3.10984 -0.00000 0.00000 -0.00000 -0.00000 -3.10984 D5 1.28385 -0.00000 0.00000 -0.00000 -0.00000 1.28385 D6 -0.82652 -0.00000 0.00000 -0.00000 -0.00000 -0.82652 D7 -2.93370 0.00000 0.00000 -0.00000 -0.00000 -2.93370 D8 0.00848 0.00000 0.00000 0.00000 0.00000 0.00848 D9 3.06138 -0.00000 0.00000 -0.00000 -0.00000 3.06138 D10 -0.01004 -0.00000 0.00000 -0.00000 -0.00000 -0.01004 D11 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0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D123 -0.00976 0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-3.084925D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995442 7.984300 6.706314 2 9 0 -2.014303 10.796738 2.824211 3 9 0 2.463735 9.476357 0.054277 4 8 0 1.049214 8.394196 4.507367 5 7 0 1.083036 11.160035 5.095511 6 7 0 2.108698 10.875572 5.924544 7 7 0 2.700861 12.490046 4.453924 8 7 0 -0.529432 7.361497 6.476603 9 7 0 3.814986 4.264232 11.912594 10 6 0 3.051104 11.699987 5.501658 11 6 0 1.454067 12.114996 4.224472 12 6 0 -0.144468 10.404108 5.144608 13 6 0 -0.084090 9.167661 4.204842 14 6 0 -1.387654 8.322019 4.372605 15 6 0 -1.376627 7.099755 3.447387 16 6 0 -1.519683 7.874237 5.800090 17 6 0 -2.201416 7.296720 8.061960 18 6 0 -0.888169 7.035720 7.764634 19 6 0 3.016087 4.736455 11.211061 20 6 0 0.111762 6.450624 8.664183 21 6 0 -0.089859 6.417299 10.052424 22 6 0 0.857266 5.852844 10.892012 23 6 0 2.034528 5.316020 10.349380 24 6 0 2.251853 5.351037 8.964599 25 6 0 1.295148 5.914799 8.134203 26 6 0 0.062857 9.644521 2.768860 27 6 0 1.203648 9.323509 2.033387 28 6 0 1.350569 9.800493 0.738769 29 6 0 0.394178 10.599686 0.128428 30 6 0 -0.749345 10.926289 0.851621 31 6 0 -0.894016 10.448222 2.145030 32 1 0 4.024367 11.736130 5.972248 33 1 0 0.792784 12.501744 3.462262 34 1 0 0.850015 7.941964 5.352325 35 1 0 -2.242499 8.956744 4.125403 36 1 0 -2.739547 7.104414 8.979630 37 1 0 -0.985682 6.851858 10.484656 38 1 0 0.697483 5.832405 11.965095 39 1 0 3.163821 4.934649 8.549074 40 1 0 1.454562 5.937053 7.061517 41 1 0 1.972606 8.706129 2.481041 42 1 0 0.543387 10.955659 -0.885227 43 1 0 -1.529822 11.547841 0.425536 44 1 0 -0.974927 11.057089 4.874125 45 1 0 -0.276423 10.078951 6.177755 46 1 0 -0.498370 6.482904 3.651088 47 1 0 -2.273729 6.494758 3.601388 48 1 0 -1.346473 7.412749 2.400484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893176 0.000000 3 F 8.733754 5.428514 0.000000 4 O 4.621973 4.241505 4.796035 0.000000 5 N 5.414238 3.858017 5.491370 2.827884 0.000000 6 N 5.918011 5.159207 6.045155 3.047643 1.349147 7 N 7.604135 5.268399 5.338113 4.416648 2.190415 8 N 2.553793 5.229311 7.394455 2.726992 4.351593 9 N 9.344848 12.619547 13.023510 8.918716 10.074139 10 C 7.198489 5.800252 5.912994 3.990543 2.080816 11 C 6.558988 3.965870 5.037100 3.753437 1.344738 12 C 4.052463 3.005775 5.794386 2.422953 1.442429 13 C 4.016675 2.878498 4.879948 1.405044 2.474880 14 C 2.853987 2.985707 5.900309 2.441658 3.831610 15 C 3.744809 3.802981 5.648877 2.946835 5.025150 16 C 1.735287 4.200180 7.172780 2.922452 4.250535 17 C 1.714940 6.302313 9.520369 4.940261 5.874747 18 C 2.541740 6.310405 8.754518 4.026003 5.293377 19 C 8.184113 11.505264 12.134479 7.885884 9.077391 20 C 3.979966 7.583807 9.424294 4.683525 5.988101 21 C 4.700463 8.667759 10.762975 5.996105 6.959901 22 C 6.075074 9.888246 11.539804 6.874518 7.862358 23 C 6.759603 10.151821 11.112235 6.676461 7.915870 24 C 6.290312 9.249871 9.821253 5.529383 7.076754 25 C 4.973014 7.936108 8.907047 4.400208 6.065570 26 C 5.254815 2.375976 3.627872 2.357673 2.958184 27 C 6.423557 3.626433 2.351183 2.647271 3.572671 28 C 7.602497 4.082148 1.346378 4.033710 4.571775 29 C 7.848462 3.620339 2.355936 4.946551 5.045833 30 C 6.926593 2.346916 3.614131 4.796956 4.628484 31 C 5.593945 1.355652 4.073115 3.684536 3.622257 32 H 7.993297 6.874455 6.524150 4.708072 3.122816 33 H 6.729178 3.345727 4.853804 4.246169 2.133525 34 H 4.077085 4.769215 5.746979 0.978850 3.236701 35 H 2.858964 2.265116 6.244414 3.361210 4.105458 36 H 2.451050 7.214459 10.600103 6.001616 6.793128 37 H 4.426898 8.677705 11.295100 6.499815 7.202977 38 H 6.776660 10.749612 12.580367 7.893301 8.701924 39 H 7.115662 9.692838 9.658095 5.724982 7.417021 40 H 4.911204 7.321498 7.914956 3.567288 5.593100 41 H 6.561667 4.514848 2.592999 2.248544 3.694380 42 H 8.887283 4.508544 2.599758 5.991413 6.008512 43 H 7.368518 2.559789 4.514131 5.766997 5.365267 44 H 4.108702 2.313057 6.128136 3.364916 2.072395 45 H 3.472751 3.844698 6.735619 2.717703 2.046491 46 H 4.221844 4.646606 5.538220 2.604086 5.144197 47 H 3.518547 4.379307 6.626876 3.933269 5.938441 48 H 4.646068 3.475186 4.927560 3.337889 5.216113 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428681 6.389682 0.000000 9 N 9.081739 11.159617 7.616890 0.000000 10 C 1.321598 1.358164 5.709050 9.847541 0.000000 11 C 2.203397 1.322046 5.621576 11.239023 2.086615 12 C 2.430501 3.595007 3.343635 9.958966 3.466766 13 C 3.268433 4.342376 2.936232 9.932566 4.233656 14 C 4.599307 5.839093 2.466974 10.019209 5.691045 15 C 5.704436 6.833319 3.156327 10.327283 6.707232 16 C 4.710482 6.397721 1.304289 8.879952 5.968041 17 C 5.996149 8.001304 2.305012 7.760184 7.316615 18 C 5.206880 7.320628 1.376171 6.856120 6.511091 19 C 8.152262 10.289627 6.471216 1.163350 9.004959 20 C 5.574364 7.804123 2.454857 5.389467 6.796845 21 C 6.461366 8.718347 3.724410 4.831537 7.647347 22 C 7.174232 9.428693 4.867730 3.509043 8.249722 23 C 7.105863 9.309513 5.075063 2.592283 8.080152 24 C 6.307370 8.456551 4.238823 3.509303 7.275983 25 C 5.491240 7.665138 2.858262 4.832204 6.594093 26 C 3.957183 4.230310 4.394356 11.253171 4.541227 27 C 4.285921 4.257652 5.157056 11.402372 4.592346 28 C 5.350030 4.781146 6.511977 12.711330 5.402315 29 C 6.050674 5.253967 7.185976 13.809652 6.094384 30 C 5.822846 5.227413 6.663073 13.695301 6.055152 31 C 4.845992 4.735312 5.331353 12.482858 5.328962 32 H 2.100625 2.150666 6.334736 9.547817 1.081667 33 H 3.230928 2.150416 6.103823 12.181889 3.146738 34 H 3.243111 4.991773 1.871849 8.084176 4.357732 35 H 5.084458 6.085142 3.317763 10.924886 6.118961 36 H 6.860077 8.892979 3.349006 7.722100 8.169897 37 H 6.823494 9.041542 4.066003 5.637485 8.039294 38 H 7.994581 10.235008 5.828120 3.490093 9.041243 39 H 6.579970 8.606312 4.881069 3.490952 7.420865 40 H 5.109753 7.162019 2.511453 5.648263 6.180090 41 H 4.072189 4.329048 4.902321 10.586738 4.387536 42 H 6.987818 5.959494 8.262294 14.807525 6.901809 43 H 6.627961 5.917292 7.425745 14.614050 6.839229 44 H 3.262678 3.967537 4.052630 10.891567 4.125050 45 H 2.527355 4.201094 2.745520 9.134493 3.762619 46 H 5.591148 6.853129 2.959126 9.580189 6.575814 47 H 6.617722 7.836889 3.472847 10.541529 7.685003 48 H 6.028958 6.810027 4.157515 11.270939 6.880143 11 12 13 14 15 11 C 0.000000 12 C 2.515770 0.000000 13 C 3.324619 1.554222 0.000000 14 C 4.741729 2.544915 1.562861 0.000000 15 C 5.811138 3.913761 2.553551 1.532996 0.000000 16 C 5.413852 2.953154 2.505731 1.501884 2.481028 17 C 7.162726 4.732635 4.781302 3.914689 4.691839 18 C 6.619506 4.331705 4.226563 3.661955 4.345264 19 C 10.280817 8.883313 8.850638 8.888964 9.227987 20 C 7.321060 5.299349 5.225550 4.916097 5.463665 21 C 8.295329 6.323314 6.462101 6.129648 6.763730 22 C 9.166613 7.399333 7.522792 7.323876 7.871944 23 C 9.169378 7.597783 7.555067 7.514599 7.902860 24 C 8.297976 6.772608 6.532882 6.569563 6.831070 25 C 7.331690 5.582479 5.284249 5.209775 5.523472 26 C 3.187087 2.502825 1.520208 2.534756 3.001390 27 C 3.557522 3.558764 2.529381 3.631771 3.688128 28 C 4.185423 4.691577 3.804258 4.784193 4.697679 29 C 4.494119 5.048807 4.347020 5.135730 5.138166 30 C 4.200497 4.366725 3.844402 4.425719 4.666245 31 C 3.551860 3.092124 2.557076 3.118734 3.625090 32 H 3.131246 4.454038 5.157536 6.595831 7.552591 33 H 1.080664 2.847596 3.526534 4.801368 5.821344 34 H 4.364759 2.663512 1.921355 2.472136 3.048941 35 H 4.863020 2.745063 2.170144 1.093044 2.158205 36 H 8.081080 5.685931 5.840124 4.953268 5.697656 37 H 8.534805 6.468557 6.753657 6.299216 7.052478 38 H 9.998030 8.253993 8.482708 8.257838 8.857735 39 H 8.554696 7.242247 6.880383 7.045076 7.164535 40 H 6.798221 5.117228 4.578742 4.582195 4.735974 41 H 3.863782 3.802594 2.722958 3.875164 3.838179 42 H 5.318123 6.093953 5.431341 6.189489 6.109500 43 H 4.863865 5.049453 4.694524 5.099558 5.379640 44 H 2.727861 1.090508 2.193506 2.811134 4.225806 45 H 3.309893 1.091115 2.181702 2.753218 4.188193 46 H 5.988426 4.210901 2.772399 2.166508 1.092399 47 H 6.772870 4.711506 3.507575 2.172276 1.092945 48 H 5.768975 4.233587 2.815854 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726415 6.610153 5.692775 0.000000 20 C 3.590448 2.535615 1.466761 4.226117 0.000000 21 C 4.716928 3.032161 2.500745 3.716796 1.403202 22 C 5.971900 4.410159 3.771767 2.451249 2.424116 23 C 6.314502 5.205639 4.263852 1.428932 2.797185 24 C 5.532192 4.942878 3.760028 2.451194 2.424733 25 C 4.148585 3.760437 2.481918 3.717147 1.402993 26 C 3.850544 6.217395 5.715597 10.202031 6.705088 27 C 4.868774 7.214292 6.515893 10.419006 7.308429 28 C 6.129092 8.515550 7.875195 11.751056 8.693011 29 C 6.577133 8.977060 8.523961 12.809240 9.494924 30 C 5.864792 8.201907 7.933824 12.641619 9.044844 31 C 4.514013 6.830177 6.574584 11.406406 7.713088 32 H 6.758724 7.926893 7.031323 8.800980 7.105742 33 H 5.676862 7.564042 7.156355 11.193153 8.008734 34 H 2.412582 4.131548 3.108343 7.020822 3.706416 35 H 2.121051 4.272452 4.332268 9.781109 5.694181 36 H 3.491443 1.081058 2.215522 6.611644 2.942263 37 H 4.824477 2.746883 2.727972 4.584403 2.163214 38 H 6.862375 5.077627 4.648240 2.673125 3.409001 39 H 6.175217 5.882382 4.631249 2.673439 3.409764 40 H 3.766964 4.026879 2.681386 4.593311 2.152999 41 H 4.889193 7.110242 6.236237 9.646783 6.839685 42 H 7.644925 10.048579 9.603925 13.824360 10.567539 43 H 6.510092 8.765731 8.639058 13.542076 9.826074 44 H 3.359273 5.080053 4.953179 9.799764 6.063411 45 H 2.559118 3.872548 3.486211 8.044691 4.415628 46 H 2.756283 4.797755 4.168790 8.517903 5.050190 47 H 2.702931 4.532667 4.420977 9.432968 5.596821 48 H 3.435155 5.726840 5.396879 10.189246 6.502773 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967973 8.999638 8.949173 7.849388 6.649532 27 C 8.626944 9.520542 9.268552 8.057355 6.989107 28 C 10.013242 10.904843 10.627424 9.395438 8.354288 29 C 10.780184 11.772922 11.622208 10.444003 9.319460 30 C 10.267458 11.363560 11.376840 10.291309 9.073642 31 C 8.911896 10.034648 10.110748 9.076581 7.823973 32 H 7.865409 8.297448 8.021007 7.270859 6.783110 33 H 9.012756 9.970617 10.030401 9.139869 8.091183 34 H 5.029802 5.920524 5.767947 4.661178 3.470790 35 H 6.797957 8.064101 8.383657 7.524503 6.151329 36 H 2.940044 4.261537 5.278860 5.290429 4.290536 37 H 1.085433 2.135515 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144950 1.084695 41 H 8.174249 8.951516 8.567814 7.305556 6.341034 42 H 11.858749 12.839026 12.658808 11.460791 10.359804 43 H 11.003315 12.152296 12.248382 11.207902 9.956665 44 H 7.008979 8.164316 8.484993 7.726780 6.498038 45 H 5.334376 6.431908 6.740064 6.042504 4.861860 46 H 6.414693 7.393625 7.255639 6.089191 4.861869 47 H 6.811105 7.960425 8.092335 7.110065 5.798245 48 H 7.818068 8.910433 8.888891 7.764420 6.488262 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507276 5.412192 6.187503 6.972805 7.047339 33 H 3.029410 3.508799 3.876248 3.858907 3.416968 34 H 3.192587 3.612349 4.998958 5.878807 5.632094 35 H 2.761868 4.048082 5.009125 5.062325 4.101984 36 H 7.271814 8.289961 9.586953 10.019028 9.199575 37 H 8.272358 9.073377 10.446761 11.099625 10.461941 38 H 9.975256 10.539584 11.924875 12.764233 12.310576 39 H 8.075255 8.096823 9.378975 10.520021 10.510157 40 H 5.840297 6.067383 7.410407 8.422131 8.265138 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383488 2.165421 1.084906 44 H 2.739431 3.977597 4.907966 4.960373 4.030947 45 H 3.453173 4.465096 5.683943 6.108619 5.413810 46 H 3.330034 3.685493 4.786081 5.491236 5.257726 47 H 4.009207 4.748958 5.679613 6.002467 5.433547 48 H 2.665092 3.207628 3.966944 4.283534 3.885936 31 32 33 34 35 31 C 0.000000 32 H 6.363710 0.000000 33 H 2.966032 4.162851 0.000000 34 H 4.428286 4.985630 4.936315 0.000000 35 H 2.822196 7.099960 4.713780 3.478327 0.000000 36 H 7.829354 8.731992 8.488220 5.171440 5.219358 37 H 9.082488 8.325775 9.186848 5.558682 6.815440 38 H 10.966873 9.046344 10.806819 6.942783 8.936764 39 H 9.374290 7.323982 9.421167 4.961537 8.060670 40 H 7.073777 6.435814 7.515834 2.703051 5.604245 41 H 3.371248 5.057585 4.094077 3.176229 4.531428 42 H 3.392062 7.729898 4.620956 6.934222 6.071511 43 H 2.137773 7.851783 3.940322 6.552803 4.572823 44 H 2.797360 5.163324 2.684248 3.641853 2.564912 45 H 4.096419 4.613597 3.793024 2.552824 3.055642 46 H 4.260105 7.310220 6.158666 2.615570 3.063796 47 H 4.433335 8.529886 6.745868 3.862377 2.517328 48 H 3.079621 7.764988 5.621535 3.717256 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324851 0.000000 38 H 4.726964 2.462525 0.000000 39 H 6.304206 4.963924 4.307898 0.000000 40 H 4.757357 4.302272 4.962781 2.477741 0.000000 41 H 8.185447 8.731990 9.991572 7.243209 5.377445 42 H 11.087162 12.184149 13.834821 11.494576 9.442849 43 H 9.714937 11.114596 13.068609 11.478522 9.188240 44 H 5.965962 7.011572 8.965274 8.253409 6.074691 45 H 4.771305 5.428312 7.243960 6.627388 4.575223 46 H 5.813992 6.860849 8.424721 6.308645 3.967735 47 H 5.432693 7.011844 8.900472 7.515350 5.116999 48 H 6.732079 8.111634 9.907423 8.018035 5.634599 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523287 0.000000 44 H 4.465626 5.956987 4.509844 0.000000 45 H 4.539655 7.164246 6.067674 1.773165 0.000000 46 H 3.523842 6.455150 6.092756 4.758792 4.400552 47 H 4.916980 6.925712 6.014406 4.911375 4.844928 48 H 3.563089 5.188418 4.586177 4.420199 4.745672 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327058 0.0737501 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8660953108 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8116888355 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= 0.000005 -0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2015. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2259 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2015. Iteration 1 A^-1*A deviation from orthogonality is 2.84D-15 for 2836 2429. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 A.U. after 2 cycles NFock= 2 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 -0.000000152 -0.000003029 -0.000001887 2 9 -0.000000497 -0.000001603 -0.000000857 3 9 0.000002052 0.000002647 0.000001327 4 8 0.000000657 0.000000642 0.000000413 5 7 -0.000001819 0.000000775 0.000000664 6 7 -0.000002333 0.000001518 0.000001343 7 7 -0.000002917 0.000002146 0.000001718 8 7 0.000000590 -0.000000904 -0.000000584 9 7 0.000000171 0.000001949 0.000001265 10 6 -0.000002685 0.000002163 0.000002147 11 6 -0.000002558 0.000001153 0.000001170 12 6 -0.000001381 -0.000000330 0.000000050 13 6 0.000000125 -0.000000204 -0.000000111 14 6 0.000000787 -0.000001320 -0.000000981 15 6 0.000002314 -0.000001177 -0.000001174 16 6 0.000000222 -0.000001530 -0.000001177 17 6 -0.000000292 -0.000002545 -0.000001556 18 6 -0.000000024 -0.000001438 -0.000000777 19 6 0.000000059 0.000001421 0.000000854 20 6 0.000000022 -0.000000683 -0.000000438 21 6 -0.000000664 -0.000001060 -0.000000672 22 6 -0.000000804 -0.000000309 -0.000000104 23 6 0.000000135 0.000000672 0.000000429 24 6 0.000000824 0.000001094 0.000000460 25 6 0.000000662 0.000000468 0.000000198 26 6 0.000000515 0.000000174 0.000000013 27 6 0.000001169 0.000001288 0.000000562 28 6 0.000001530 0.000001540 0.000000734 29 6 0.000001143 0.000000849 0.000000352 30 6 0.000000438 -0.000000202 -0.000000281 31 6 0.000000137 -0.000000559 -0.000000306 32 1 -0.000002977 0.000003078 0.000002509 33 1 -0.000002251 0.000000675 0.000000874 34 1 0.000000535 0.000000489 0.000000188 35 1 0.000000342 -0.000001958 -0.000001330 36 1 -0.000000709 -0.000003140 -0.000001907 37 1 -0.000001273 -0.000001899 -0.000000952 38 1 -0.000001216 -0.000000692 -0.000000199 39 1 0.000001383 0.000001922 0.000000991 40 1 0.000001353 0.000000687 0.000000208 41 1 0.000001446 0.000001859 0.000000902 42 1 0.000001359 0.000001144 0.000000480 43 1 0.000000157 -0.000000817 -0.000000553 44 1 -0.000001844 -0.000000973 -0.000000366 45 1 -0.000001741 -0.000000671 -0.000000100 46 1 0.000002700 -0.000000425 -0.000000758 47 1 0.000002714 -0.000001928 -0.000001709 48 1 0.000002595 -0.000000958 -0.000001073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003140 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000231 RMS 0.000000044 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= 1.77D-11 DEPred=-3.08D-12 R=-5.75D+00 Trust test=-5.75D+00 RLast= 3.20D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 0 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-2.51160921D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.39759542D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001077 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 -0.00000 0.00000 -0.00000 -0.00000 3.27922 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R4 2.54429 -0.00000 0.00000 -0.00000 -0.00000 2.54428 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.84976 -0.00000 0.00000 0.00000 0.00000 1.84976 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54119 -0.00000 0.00000 -0.00000 -0.00000 2.54119 R9 2.72580 -0.00000 0.00000 0.00000 0.00000 2.72580 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49830 -0.00000 0.00000 0.00000 0.00000 2.49830 R13 2.46475 0.00000 0.00000 0.00000 0.00000 2.46475 R14 2.60059 0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70029 0.00000 0.00000 0.00000 0.00000 2.70029 R33 2.65167 -0.00000 0.00000 -0.00000 -0.00000 2.65167 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65140 0.00000 0.00000 0.00000 0.00000 2.65140 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64971 0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 -0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 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 1.56443 0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85047 -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 0.000011 0.000004 NO Predicted change in Energy=-4.450521D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995439 7.984304 6.706316 2 9 0 -2.014305 10.796736 2.824209 3 9 0 2.463729 9.476350 0.054270 4 8 0 1.049215 8.394202 4.507368 5 7 0 1.083036 11.160037 5.095514 6 7 0 2.108683 10.875582 5.924568 7 7 0 2.700873 12.490037 4.453938 8 7 0 -0.529429 7.361502 6.476604 9 7 0 3.814987 4.264224 11.912588 10 6 0 3.051098 11.699990 5.501687 11 6 0 1.454082 12.114987 4.224471 12 6 0 -0.144471 10.404114 5.144602 13 6 0 -0.084090 9.167665 4.204840 14 6 0 -1.387653 8.322021 4.372604 15 6 0 -1.376625 7.099756 3.447389 16 6 0 -1.519681 7.874242 5.800091 17 6 0 -2.201413 7.296725 8.061961 18 6 0 -0.888166 7.035725 7.764635 19 6 0 3.016088 4.736449 11.211056 20 6 0 0.111764 6.450626 8.664182 21 6 0 -0.089857 6.417298 10.052423 22 6 0 0.857268 5.852841 10.892009 23 6 0 2.034529 5.316018 10.349376 24 6 0 2.251855 5.351038 8.964596 25 6 0 1.295151 5.914803 8.134201 26 6 0 0.062856 9.644521 2.768857 27 6 0 1.203645 9.323508 2.033384 28 6 0 1.350564 9.800488 0.738764 29 6 0 0.394171 10.599678 0.128422 30 6 0 -0.749351 10.926282 0.851615 31 6 0 -0.894020 10.448220 2.145027 32 1 0 4.024353 11.736137 5.972293 33 1 0 0.792812 12.501728 3.462245 34 1 0 0.850015 7.941972 5.352327 35 1 0 -2.242498 8.956746 4.125403 36 1 0 -2.739545 7.104418 8.979630 37 1 0 -0.985680 6.851857 10.484656 38 1 0 0.697484 5.832399 11.965093 39 1 0 3.163822 4.934650 8.549070 40 1 0 1.454565 5.937058 7.061515 41 1 0 1.972605 8.706130 2.481037 42 1 0 0.543378 10.955648 -0.885235 43 1 0 -1.529829 11.547833 0.425529 44 1 0 -0.974926 11.057098 4.874111 45 1 0 -0.276436 10.078960 6.177749 46 1 0 -0.498368 6.482905 3.651091 47 1 0 -2.273727 6.494759 3.601392 48 1 0 -1.346472 7.412749 2.400485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893174 0.000000 3 F 8.733752 5.428514 0.000000 4 O 4.621971 4.241504 4.796037 0.000000 5 N 5.414233 3.858022 5.491380 2.827880 0.000000 6 N 5.917996 5.159213 6.045188 3.047650 1.349147 7 N 7.604130 5.268415 5.338129 4.416638 2.190414 8 N 2.553793 5.229310 7.394454 2.726990 4.351588 9 N 9.344848 12.619549 13.023512 8.918716 10.074140 10 C 7.198476 5.800264 5.913030 3.990543 2.080815 11 C 6.558989 3.965884 5.037099 3.753424 1.344738 12 C 4.052462 3.005771 5.794388 2.422953 1.442429 13 C 4.016674 2.878497 4.879949 1.405044 2.474880 14 C 2.853986 2.985705 5.900307 2.441659 3.831610 15 C 3.744808 3.802979 5.648874 2.946837 5.025150 16 C 1.735287 4.200178 7.172779 2.922450 4.250531 17 C 1.714940 6.302312 9.520369 4.940260 5.874742 18 C 2.541740 6.310404 8.754517 4.026002 5.293373 19 C 8.184113 11.505266 12.134481 7.885884 9.077391 20 C 3.979965 7.583807 9.424294 4.683524 5.988097 21 C 4.700463 8.667760 10.762977 5.996105 6.959900 22 C 6.075074 9.888247 11.539806 6.874518 7.862357 23 C 6.759603 10.151822 11.112236 6.676460 7.915869 24 C 6.290312 9.249871 9.821252 5.529383 7.076751 25 C 4.973013 7.936107 8.907046 4.400207 6.065566 26 C 5.254814 2.375976 3.627872 2.357673 2.958190 27 C 6.423556 3.626432 2.351183 2.647273 3.572678 28 C 7.602496 4.082148 1.346378 4.033712 4.571785 29 C 7.848460 3.620339 2.355936 4.946552 5.045844 30 C 6.926591 2.346917 3.614131 4.796957 4.628494 31 C 5.593943 1.355652 4.073115 3.684536 3.622265 32 H 7.993280 6.874468 6.524199 4.708076 3.122816 33 H 6.729186 3.345743 4.853778 4.246150 2.133525 34 H 4.077082 4.769213 5.746981 0.978850 3.236695 35 H 2.858964 2.265114 6.244412 3.361210 4.105458 36 H 2.451049 7.214458 10.600102 6.001614 6.793124 37 H 4.426898 8.677707 11.295102 6.499815 7.202975 38 H 6.776660 10.749614 12.580369 7.893301 8.701925 39 H 7.115661 9.692837 9.658094 5.724981 7.417018 40 H 4.911203 7.321495 7.914953 3.567286 5.593094 41 H 6.561666 4.514848 2.592999 2.248547 3.694385 42 H 8.887280 4.508544 2.599758 5.991414 6.008524 43 H 7.368515 2.559790 4.514131 5.766998 5.365278 44 H 4.108711 2.313049 6.128130 3.364916 2.072395 45 H 3.472743 3.844688 6.735624 2.717707 2.046491 46 H 4.221843 4.646604 5.538217 2.604089 5.144196 47 H 3.518546 4.379306 6.626873 3.933271 5.938440 48 H 4.646067 3.475185 4.927556 3.337892 5.216115 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428672 6.389671 0.000000 9 N 9.081735 11.159602 7.616890 0.000000 10 C 1.321598 1.358164 5.709037 9.847527 0.000000 11 C 2.203397 1.322046 5.621569 11.239017 2.086615 12 C 2.430500 3.595007 3.343637 9.958976 3.466765 13 C 3.268439 4.342375 2.936233 9.932569 4.233661 14 C 4.599307 5.839093 2.466974 10.019208 5.691046 15 C 5.704441 6.833320 3.156327 10.327279 6.707237 16 C 4.710473 6.397715 1.304290 8.879952 5.968032 17 C 5.996131 8.001295 2.305012 7.760184 7.316598 18 C 5.206866 7.320617 1.376171 6.856120 6.511074 19 C 8.152257 10.289612 6.471215 1.163350 9.004944 20 C 5.574352 7.804109 2.454856 5.389467 6.796828 21 C 6.461351 8.718335 3.724410 4.831537 7.647328 22 C 7.174220 9.428680 4.867730 3.509044 8.249703 23 C 7.105856 9.309498 5.075062 2.592283 8.080136 24 C 6.307365 8.456533 4.238822 3.509303 7.275968 25 C 5.491233 7.665122 2.858261 4.832204 6.594078 26 C 3.957200 4.230319 4.394356 11.253173 4.541245 27 C 4.285947 4.257661 5.157055 11.402374 4.592372 28 C 5.350059 4.781164 6.511976 12.711332 5.402348 29 C 6.050701 5.253991 7.185975 13.809654 6.094418 30 C 5.822866 5.227437 6.663072 13.695303 6.055180 31 C 4.846008 4.735329 5.331352 12.482860 5.328982 32 H 2.100625 2.150667 6.334721 9.547797 1.081667 33 H 3.230928 2.150416 6.103818 12.181884 3.146738 34 H 3.243111 4.991760 1.871847 8.084177 4.357725 35 H 5.084457 6.085146 3.317764 10.924887 6.118963 36 H 6.860058 8.892970 3.349006 7.722100 8.169878 37 H 6.823478 9.041532 4.066003 5.637485 8.039275 38 H 7.994568 10.234996 5.828120 3.490093 9.041224 39 H 6.579969 8.606293 4.881069 3.490952 7.420853 40 H 5.109749 7.162002 2.511452 5.648263 6.180078 41 H 4.072216 4.329049 4.902321 10.586739 4.387559 42 H 6.987847 5.959522 8.262292 14.807527 6.901846 43 H 6.627980 5.917319 7.425743 14.614053 6.839256 44 H 3.262675 3.967538 4.052639 10.891582 4.125049 45 H 2.527350 4.201093 2.745523 9.134510 3.762616 46 H 5.591155 6.853126 2.959125 9.580184 6.575818 47 H 6.617724 7.836889 3.472847 10.541523 7.685005 48 H 6.028969 6.810031 4.157515 11.270935 6.880153 11 12 13 14 15 11 C 0.000000 12 C 2.515770 0.000000 13 C 3.324615 1.554222 0.000000 14 C 4.741729 2.544915 1.562860 0.000000 15 C 5.811136 3.913761 2.553552 1.532997 0.000000 16 C 5.413849 2.953154 2.505731 1.501884 2.481028 17 C 7.162724 4.732637 4.781302 3.914689 4.691838 18 C 6.619501 4.331709 4.226564 3.661955 4.345262 19 C 10.280810 8.883323 8.850641 8.888964 9.227983 20 C 7.321054 5.299355 5.225551 4.916097 5.463662 21 C 8.295326 6.323321 6.462103 6.129648 6.763727 22 C 9.166609 7.399342 7.522795 7.323876 7.871941 23 C 9.169372 7.597792 7.555069 7.514599 7.902856 24 C 8.297966 6.772615 6.532883 6.569562 6.831066 25 C 7.331680 5.582484 5.284250 5.209774 5.523469 26 C 3.187088 2.502825 1.520208 2.534755 3.001389 27 C 3.557519 3.558765 2.529382 3.631770 3.688127 28 C 4.185425 4.691579 3.804259 4.784192 4.697676 29 C 4.494129 5.048807 4.347020 5.135728 5.138162 30 C 4.200511 4.366724 3.844402 4.425717 4.666242 31 C 3.551870 3.092122 2.557076 3.118733 3.625088 32 H 3.131247 4.454038 5.157543 6.595832 7.552598 33 H 1.080664 2.847597 3.526525 4.801367 5.821338 34 H 4.364747 2.663513 1.921355 2.472135 3.048942 35 H 4.863025 2.745061 2.170143 1.093044 2.158205 36 H 8.081080 5.685934 5.840124 4.953267 5.697655 37 H 8.534805 6.468565 6.753660 6.299218 7.052477 38 H 9.998029 8.254003 8.482711 8.257839 8.857732 39 H 8.554683 7.242254 6.880384 7.045074 7.164531 40 H 6.798208 5.117232 4.578741 4.582193 4.735970 41 H 3.863772 3.802597 2.722959 3.875164 3.838178 42 H 5.318133 6.093953 5.431341 6.189487 6.109496 43 H 4.863882 5.049451 4.694523 5.099556 5.379637 44 H 2.727864 1.090508 2.193506 2.811138 4.225808 45 H 3.309894 1.091115 2.181702 2.753213 4.188191 46 H 5.988420 4.210903 2.772399 2.166508 1.092399 47 H 6.772869 4.711506 3.507575 2.172276 1.092945 48 H 5.768975 4.233586 2.815854 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726415 6.610153 5.692775 0.000000 20 C 3.590448 2.535614 1.466760 4.226117 0.000000 21 C 4.716929 3.032161 2.500745 3.716796 1.403202 22 C 5.971900 4.410159 3.771767 2.451249 2.424116 23 C 6.314501 5.205639 4.263852 1.428932 2.797185 24 C 5.532191 4.942878 3.760028 2.451194 2.424733 25 C 4.148584 3.760436 2.481918 3.717147 1.402993 26 C 3.850544 6.217395 5.715597 10.202033 6.705088 27 C 4.868774 7.214292 6.515893 10.419008 7.308429 28 C 6.129091 8.515549 7.875194 11.751058 8.693012 29 C 6.577131 8.977059 8.523960 12.809242 9.494924 30 C 5.864790 8.201905 7.933823 12.641621 9.044845 31 C 4.514012 6.830176 6.574583 11.406408 7.713089 32 H 6.758713 7.926869 7.031302 8.800958 7.105719 33 H 5.676862 7.564048 7.156356 11.193148 8.008732 34 H 2.412580 4.131546 3.108341 7.020823 3.706415 35 H 2.121051 4.272452 4.332268 9.781110 5.694181 36 H 3.491442 1.081058 2.215522 6.611644 2.942264 37 H 4.824478 2.746883 2.727972 4.584403 2.163214 38 H 6.862376 5.077627 4.648239 2.673125 3.409001 39 H 6.175216 5.882382 4.631248 2.673440 3.409764 40 H 3.766963 4.026879 2.681386 4.593311 2.152999 41 H 4.889193 7.110242 6.236238 9.646784 6.839685 42 H 7.644923 10.048577 9.603924 13.824362 10.567539 43 H 6.510090 8.765730 8.639057 13.542078 9.826074 44 H 3.359281 5.080065 4.953190 9.799779 6.063424 45 H 2.559114 3.872547 3.486215 8.044707 4.415637 46 H 2.756283 4.797753 4.168788 8.517898 5.050187 47 H 2.702931 4.532665 4.420974 9.432962 5.596817 48 H 3.435155 5.726839 5.396878 10.189242 6.502771 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967975 8.999641 8.949174 7.849388 6.649531 27 C 8.626946 9.520544 9.268553 8.057355 6.989107 28 C 10.013243 10.904845 10.627425 9.395438 8.354287 29 C 10.780185 11.772924 11.622210 10.444003 9.319459 30 C 10.267460 11.363562 11.376842 10.291309 9.073641 31 C 8.911898 10.034651 10.110749 9.076580 7.823972 32 H 7.865382 8.297421 8.020984 7.270840 6.783091 33 H 9.012759 9.970619 10.030397 9.139860 8.091174 34 H 5.029801 5.920524 5.767947 4.661178 3.470790 35 H 6.797958 8.064102 8.383658 7.524502 6.151328 36 H 2.940045 4.261537 5.278860 5.290429 4.290536 37 H 1.085433 2.135515 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144949 1.084695 41 H 8.174251 8.951518 8.567815 7.305556 6.341033 42 H 11.858751 12.839028 12.658809 11.460791 10.359802 43 H 11.003317 12.152299 12.248384 11.207902 9.956664 44 H 7.008995 8.164332 8.485008 7.726791 6.498048 45 H 5.334386 6.431921 6.740078 6.042518 4.861871 46 H 6.414690 7.393621 7.255634 6.089186 4.861865 47 H 6.811101 7.960420 8.092330 7.110060 5.798241 48 H 7.818066 8.910430 8.888887 7.764416 6.488259 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507298 5.412225 6.187546 6.972847 7.047372 33 H 3.029398 3.508776 3.876227 3.858897 3.416970 34 H 3.192587 3.612351 4.998960 5.878808 5.632094 35 H 2.761867 4.048082 5.009124 5.062322 4.101981 36 H 7.271814 8.289961 9.586953 10.019027 9.199573 37 H 8.272361 9.073379 10.446764 11.099628 10.461944 38 H 9.975259 10.539587 11.924878 12.764236 12.310579 39 H 8.075255 8.096822 9.378975 10.520020 10.510156 40 H 5.840295 6.067381 7.410404 8.422128 8.265135 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383489 2.165421 1.084906 44 H 2.739427 3.977592 4.907960 4.960365 4.030939 45 H 3.453173 4.465100 5.683946 6.108619 5.413807 46 H 3.330033 3.685491 4.786079 5.491233 5.257723 47 H 4.009206 4.748956 5.679609 6.002463 5.433543 48 H 2.665091 3.207626 3.966941 4.283530 3.885933 31 32 33 34 35 31 C 0.000000 32 H 6.363732 0.000000 33 H 2.966034 4.162851 0.000000 34 H 4.428285 4.985626 4.936299 0.000000 35 H 2.822194 7.099961 4.713787 3.478326 0.000000 36 H 7.829353 8.731965 8.488229 5.171438 5.219358 37 H 9.082491 8.325746 9.186856 5.558681 6.815442 38 H 10.966877 9.046316 10.806824 6.942783 8.936766 39 H 9.374289 7.323968 9.421153 4.961537 8.060669 40 H 7.073774 6.435801 7.515820 2.703051 5.604243 41 H 3.371248 5.057616 4.094050 3.176232 4.531428 42 H 3.392062 7.729945 4.620948 6.934223 6.071508 43 H 2.137773 7.851815 3.940333 6.552803 4.572821 44 H 2.797352 5.163322 2.684253 3.641855 2.564914 45 H 4.096414 4.613593 3.793027 2.552828 3.055633 46 H 4.260104 7.310228 6.158655 2.615572 3.063796 47 H 4.433333 8.529890 6.745865 3.862378 2.517328 48 H 3.079620 7.765003 5.621528 3.717258 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324851 0.000000 38 H 4.726964 2.462525 0.000000 39 H 6.304206 4.963924 4.307899 0.000000 40 H 4.757357 4.302272 4.962781 2.477741 0.000000 41 H 8.185447 8.731992 9.991575 7.243209 5.377444 42 H 11.087160 12.184151 13.834824 11.494575 9.442846 43 H 9.714936 11.114599 13.068612 11.478521 9.188237 44 H 5.965974 7.011589 8.965292 8.253419 6.074699 45 H 4.771304 5.428321 7.243973 6.627402 4.575233 46 H 5.813990 6.860846 8.424717 6.308639 3.967731 47 H 5.432690 7.011841 8.900467 7.515344 5.116995 48 H 6.732077 8.111633 9.907420 8.018031 5.634596 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465623 5.956979 4.509835 0.000000 45 H 4.539661 7.164246 6.067669 1.773165 0.000000 46 H 3.523841 6.455146 6.092753 4.758794 4.400553 47 H 4.916979 6.925708 6.014402 4.911378 4.844923 48 H 3.563088 5.188413 4.586174 4.420198 4.745670 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327056 0.0737501 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8659325872 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8115261363 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= -0.000010 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 3.44D-15 for 481. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2613 495. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 481. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2428 95. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000278 -0.000003008 -0.000001864 2 9 -0.000000492 -0.000001587 -0.000001028 3 9 0.000002180 0.000002612 0.000001260 4 8 0.000000593 0.000000888 0.000000277 5 7 -0.000002295 0.000000630 0.000000953 6 7 -0.000002119 0.000001305 0.000001305 7 7 -0.000002721 0.000002161 0.000002059 8 7 0.000000275 -0.000000875 -0.000000746 9 7 0.000000056 0.000002013 0.000001181 10 6 -0.000002751 0.000002472 0.000001732 11 6 -0.000002192 0.000001130 0.000001131 12 6 -0.000001479 -0.000000411 -0.000000001 13 6 0.000000138 -0.000000129 -0.000000139 14 6 0.000000722 -0.000001286 -0.000000919 15 6 0.000002283 -0.000001102 -0.000001094 16 6 0.000000512 -0.000001734 -0.000001015 17 6 -0.000000464 -0.000002549 -0.000001577 18 6 0.000000066 -0.000001324 -0.000000993 19 6 0.000000227 0.000001345 0.000000954 20 6 0.000000032 -0.000000665 -0.000000434 21 6 -0.000000714 -0.000001058 -0.000000474 22 6 -0.000000560 -0.000000445 -0.000000114 23 6 -0.000000019 0.000000750 0.000000426 24 6 0.000000774 0.000001097 0.000000587 25 6 0.000000863 0.000000346 0.000000065 26 6 0.000000519 0.000000178 0.000000041 27 6 0.000001195 0.000001222 0.000000604 28 6 0.000001389 0.000001625 0.000000763 29 6 0.000001101 0.000000872 0.000000345 30 6 0.000000493 -0.000000247 -0.000000171 31 6 0.000000114 -0.000000480 -0.000000424 32 1 -0.000003045 0.000003025 0.000002440 33 1 -0.000002339 0.000000719 0.000000834 34 1 0.000000576 0.000000407 0.000000211 35 1 0.000000360 -0.000002016 -0.000001326 36 1 -0.000000694 -0.000003148 -0.000001835 37 1 -0.000001321 -0.000001864 -0.000000967 38 1 -0.000001228 -0.000000674 -0.000000222 39 1 0.000001371 0.000001937 0.000000997 40 1 0.000001314 0.000000724 0.000000220 41 1 0.000001470 0.000001819 0.000000934 42 1 0.000001369 0.000001138 0.000000495 43 1 0.000000155 -0.000000822 -0.000000538 44 1 -0.000001824 -0.000001079 -0.000000281 45 1 -0.000001673 -0.000000578 -0.000000071 46 1 0.000002719 -0.000000436 -0.000000763 47 1 0.000002740 -0.000001934 -0.000001729 48 1 0.000002600 -0.000000964 -0.000001088 ------------------------------------------------------------------- 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 0.000000056 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= 4.23D-11 DEPred=-4.45D-12 R=-9.50D+00 Trust test=-9.50D+00 RLast= 4.25D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-4.18781161D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.39759535D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001658 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 0.00000 0.00000 0.00000 0.00000 3.27922 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R4 2.54428 0.00000 0.00000 0.00000 0.00000 2.54429 R5 2.65515 -0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.84976 0.00000 0.00000 0.00000 0.00000 1.84976 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54119 0.00000 0.00000 0.00000 0.00000 2.54119 R9 2.72580 0.00000 0.00000 -0.00000 -0.00000 2.72580 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49830 0.00000 0.00000 -0.00000 -0.00000 2.49830 R13 2.46475 -0.00000 0.00000 -0.00000 -0.00000 2.46475 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06076 -0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70029 0.00000 0.00000 0.00000 0.00000 2.70029 R33 2.65167 0.00000 0.00000 0.00000 0.00000 2.65167 R34 2.65127 0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65140 -0.00000 0.00000 -0.00000 -0.00000 2.65140 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64971 -0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 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 1.56443 -0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85047 0.00000 0.00000 0.00000 0.00000 1.85047 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11243 0.00000 0.00000 0.00000 0.00000 2.11243 A5 2.25108 0.00000 0.00000 -0.00000 -0.00000 2.25108 A6 1.78642 -0.00000 0.00000 -0.00000 -0.00000 1.78642 A7 1.78448 -0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96125 0.00000 0.00000 0.00000 0.00000 1.96125 A9 2.01067 0.00000 0.00000 0.00000 0.00000 2.01067 A10 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A11 2.15103 -0.00000 0.00000 -0.00000 -0.00000 2.15103 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 -0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94258 -0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90267 0.00000 0.00000 -0.00000 -0.00000 1.90267 A17 1.86640 0.00000 0.00000 0.00000 0.00000 1.86640 A18 1.93475 0.00000 0.00000 -0.00000 -0.00000 1.93475 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89779 -0.00000 0.00000 -0.00000 -0.00000 1.89779 A21 1.91674 -0.00000 0.00000 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2.09348 A59 2.09722 0.00000 0.00000 0.00000 0.00000 2.09722 A60 2.08824 0.00000 0.00000 0.00000 0.00000 2.08824 A61 2.09302 -0.00000 0.00000 -0.00000 -0.00000 2.09302 A62 2.10192 -0.00000 0.00000 0.00000 0.00000 2.10192 A63 2.10717 -0.00000 0.00000 -0.00000 -0.00000 2.10717 A64 2.08254 -0.00000 0.00000 -0.00000 -0.00000 2.08254 A65 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A66 2.10013 -0.00000 0.00000 -0.00000 -0.00000 2.10013 A67 2.13671 0.00000 0.00000 0.00000 0.00000 2.13671 A68 2.04572 -0.00000 0.00000 -0.00000 -0.00000 2.04572 A69 2.09382 0.00000 0.00000 -0.00000 -0.00000 2.09382 A70 2.08747 -0.00000 0.00000 -0.00000 -0.00000 2.08747 A71 2.10189 0.00000 0.00000 0.00000 0.00000 2.10189 A72 2.07048 -0.00000 0.00000 -0.00000 -0.00000 2.07048 A73 2.07697 0.00000 0.00000 -0.00000 -0.00000 2.07697 A74 2.13573 -0.00000 0.00000 0.00000 0.00000 2.13573 A75 2.06327 -0.00000 0.00000 -0.00000 -0.00000 2.06327 A76 2.10042 -0.00000 0.00000 0.00000 0.00000 2.10042 A77 2.11950 0.00000 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0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D104 3.13693 0.00000 0.00000 -0.00000 -0.00000 3.13693 D105 -0.02773 -0.00000 0.00000 -0.00000 -0.00000 -0.02773 D106 3.10241 -0.00000 0.00000 -0.00000 -0.00000 3.10240 D107 -3.13141 -0.00000 0.00000 0.00000 0.00000 -3.13141 D108 -0.00128 -0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.13922 -0.00000 0.00000 -0.00000 -0.00000 3.13922 D110 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D111 0.00334 -0.00000 0.00000 0.00000 0.00000 0.00334 D112 -3.13584 0.00000 0.00000 0.00000 0.00000 -3.13584 D113 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 D114 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D115 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 D116 3.14016 0.00000 0.00000 0.00000 0.00000 3.14016 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D120 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13079 0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-9.070588D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995443 7.984298 6.706314 2 9 0 -2.014302 10.796737 2.824212 3 9 0 2.463740 9.476361 0.054282 4 8 0 1.049214 8.394193 4.507367 5 7 0 1.083035 11.160036 5.095509 6 7 0 2.108704 10.875570 5.924532 7 7 0 2.700852 12.490053 4.453916 8 7 0 -0.529433 7.361494 6.476603 9 7 0 3.814985 4.264232 11.912596 10 6 0 3.051105 11.699989 5.501643 11 6 0 1.454057 12.115002 4.224473 12 6 0 -0.144467 10.404105 5.144610 13 6 0 -0.084090 9.167660 4.204843 14 6 0 -1.387654 8.322017 4.372605 15 6 0 -1.376626 7.099754 3.447386 16 6 0 -1.519684 7.874235 5.800090 17 6 0 -2.201417 7.296719 8.061960 18 6 0 -0.888170 7.035718 7.764634 19 6 0 3.016086 4.736455 11.211062 20 6 0 0.111761 6.450622 8.664183 21 6 0 -0.089858 6.417302 10.052425 22 6 0 0.857267 5.852849 10.892013 23 6 0 2.034526 5.316019 10.349381 24 6 0 2.251849 5.351031 8.964600 25 6 0 1.295145 5.914793 8.134203 26 6 0 0.062858 9.644520 2.768862 27 6 0 1.203650 9.323510 2.033390 28 6 0 1.350573 9.800496 0.738773 29 6 0 0.394182 10.599690 0.128432 30 6 0 -0.749341 10.926291 0.851623 31 6 0 -0.894014 10.448223 2.145032 32 1 0 4.024372 11.736132 5.972225 33 1 0 0.792767 12.501753 3.462270 34 1 0 0.850015 7.941961 5.352325 35 1 0 -2.242499 8.956743 4.125404 36 1 0 -2.739548 7.104413 8.979630 37 1 0 -0.985679 6.851866 10.484657 38 1 0 0.697486 5.832413 11.965097 39 1 0 3.163815 4.934639 8.549075 40 1 0 1.454557 5.937042 7.061517 41 1 0 1.972608 8.706129 2.481044 42 1 0 0.543393 10.955664 -0.885223 43 1 0 -1.529818 11.547844 0.425538 44 1 0 -0.974928 11.057084 4.874130 45 1 0 -0.276418 10.078947 6.177757 46 1 0 -0.498370 6.482903 3.651088 47 1 0 -2.273728 6.494758 3.601387 48 1 0 -1.346472 7.412749 2.400484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893176 0.000000 3 F 8.733755 5.428514 0.000000 4 O 4.621973 4.241505 4.796034 0.000000 5 N 5.414239 3.858014 5.491364 2.827887 0.000000 6 N 5.918019 5.159203 6.045137 3.047640 1.349147 7 N 7.604137 5.268390 5.338104 4.416654 2.190415 8 N 2.553793 5.229312 7.394455 2.726992 4.351597 9 N 9.344848 12.619546 13.023508 8.918715 10.074142 10 C 7.198495 5.800245 5.912975 3.990544 2.080816 11 C 6.558986 3.965863 5.037101 3.753445 1.344738 12 C 4.052462 3.005777 5.794385 2.422953 1.442429 13 C 4.016675 2.878499 4.879948 1.405044 2.474880 14 C 2.853987 2.985707 5.900310 2.441658 3.831611 15 C 3.744809 3.802980 5.648879 2.946834 5.025150 16 C 1.735287 4.200181 7.172781 2.922452 4.250537 17 C 1.714940 6.302313 9.520370 4.940261 5.874749 18 C 2.541740 6.310405 8.754518 4.026003 5.293380 19 C 8.184114 11.505263 12.134478 7.885884 9.077394 20 C 3.979966 7.583807 9.424294 4.683525 5.988104 21 C 4.700463 8.667757 10.762973 5.996103 6.959901 22 C 6.075074 9.888244 11.539801 6.874517 7.862358 23 C 6.759603 10.151820 11.112234 6.676460 7.915873 24 C 6.290312 9.249872 9.821253 5.529385 7.076760 25 C 4.973013 7.936109 8.907049 4.400210 6.065578 26 C 5.254815 2.375976 3.627872 2.357672 2.958181 27 C 6.423557 3.626433 2.351183 2.647270 3.572667 28 C 7.602498 4.082148 1.346378 4.033709 4.571769 29 C 7.848463 3.620339 2.355936 4.946550 5.045826 30 C 6.926594 2.346916 3.614131 4.796956 4.628477 31 C 5.593945 1.355652 4.073115 3.684535 3.622253 32 H 7.993306 6.874448 6.524124 4.708071 3.122816 33 H 6.729172 3.345719 4.853816 4.246180 2.133525 34 H 4.077086 4.769216 5.746978 0.978850 3.236705 35 H 2.858964 2.265117 6.244415 3.361210 4.105457 36 H 2.451050 7.214459 10.600104 6.001616 6.793130 37 H 4.426898 8.677701 11.295096 6.499812 7.202973 38 H 6.776660 10.749609 12.580363 7.893299 8.701922 39 H 7.115662 9.692840 9.658098 5.724985 7.417030 40 H 4.911204 7.321501 7.914959 3.567292 5.593110 41 H 6.561667 4.514848 2.592999 2.248543 3.694378 42 H 8.887284 4.508544 2.599758 5.991412 6.008505 43 H 7.368518 2.559789 4.514131 5.766996 5.365261 44 H 4.108697 2.313059 6.128137 3.364916 2.072395 45 H 3.472754 3.844702 6.735617 2.717702 2.046492 46 H 4.221845 4.646606 5.538222 2.604085 5.144198 47 H 3.518548 4.379307 6.626879 3.933269 5.938441 48 H 4.646068 3.475186 4.927562 3.337888 5.216111 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428688 6.389689 0.000000 9 N 9.081745 11.159629 7.616890 0.000000 10 C 1.321598 1.358164 5.709057 9.847553 0.000000 11 C 2.203397 1.322046 5.621580 11.239030 2.086615 12 C 2.430501 3.595007 3.343634 9.958962 3.466766 13 C 3.268430 4.342377 2.936232 9.932564 4.233654 14 C 4.599307 5.839093 2.466974 10.019208 5.691045 15 C 5.704433 6.833319 3.156327 10.327284 6.707230 16 C 4.710488 6.397725 1.304289 8.879952 5.968046 17 C 5.996158 8.001308 2.305012 7.760185 7.316624 18 C 5.206888 7.320635 1.376171 6.856120 6.511101 19 C 8.152268 10.289639 6.471216 1.163350 9.004971 20 C 5.574373 7.804131 2.454857 5.389467 6.796856 21 C 6.461372 8.718352 3.724409 4.831537 7.647355 22 C 7.174238 9.428700 4.867729 3.509044 8.249731 23 C 7.105870 9.309525 5.075063 2.592283 8.080165 24 C 6.307379 8.456566 4.238823 3.509303 7.275998 25 C 5.491251 7.665153 2.858263 4.832204 6.594108 26 C 3.957174 4.230305 4.394356 11.253170 4.541218 27 C 4.285907 4.257647 5.157056 11.402371 4.592333 28 C 5.350014 4.781136 6.511977 12.711328 5.402297 29 C 6.050659 5.253953 7.185977 13.809650 6.094366 30 C 5.822834 5.227399 6.663073 13.695299 6.055137 31 C 4.845984 4.735302 5.331353 12.482857 5.328951 32 H 2.100625 2.150666 6.334745 9.547833 1.081667 33 H 3.230928 2.150416 6.103825 12.181895 3.146738 34 H 3.243113 4.991781 1.871850 8.084175 4.357737 35 H 5.084459 6.085139 3.317763 10.924886 6.118960 36 H 6.860087 8.892984 3.349006 7.722100 8.169907 37 H 6.823499 9.041543 4.066002 5.637485 8.039300 38 H 7.994585 10.235012 5.828120 3.490093 9.041250 39 H 6.579980 8.606331 4.881070 3.490951 7.420883 40 H 5.109765 7.162038 2.511454 5.648263 6.180107 41 H 4.072175 4.329047 4.902321 10.586736 4.387525 42 H 6.987802 5.959479 8.262294 14.807523 6.901789 43 H 6.627951 5.917276 7.425745 14.614048 6.839214 44 H 3.262680 3.967536 4.052626 10.891561 4.125050 45 H 2.527358 4.201095 2.745519 9.134487 3.762621 46 H 5.591146 6.853132 2.959126 9.580190 6.575813 47 H 6.617721 7.836889 3.472848 10.541531 7.685002 48 H 6.028953 6.810024 4.157515 11.270939 6.880138 11 12 13 14 15 11 C 0.000000 12 C 2.515770 0.000000 13 C 3.324622 1.554222 0.000000 14 C 4.741729 2.544916 1.562861 0.000000 15 C 5.811139 3.913760 2.553551 1.532996 0.000000 16 C 5.413853 2.953154 2.505731 1.501884 2.481028 17 C 7.162726 4.732634 4.781301 3.914689 4.691840 18 C 6.619509 4.331703 4.226563 3.661955 4.345264 19 C 10.280823 8.883310 8.850637 8.888964 9.227988 20 C 7.321065 5.299347 5.225549 4.916097 5.463665 21 C 8.295329 6.323308 6.462098 6.129647 6.763731 22 C 9.166614 7.399328 7.522790 7.323875 7.871945 23 C 9.169384 7.597781 7.555065 7.514599 7.902861 24 C 8.297987 6.772608 6.532882 6.569564 6.831070 25 C 7.331701 5.582479 5.284250 5.209775 5.523472 26 C 3.187086 2.502825 1.520208 2.534757 3.001391 27 C 3.557524 3.558763 2.529381 3.631772 3.688129 28 C 4.185421 4.691576 3.804258 4.784194 4.697681 29 C 4.494114 5.048806 4.347020 5.135731 5.138168 30 C 4.200489 4.366725 3.844402 4.425720 4.666247 31 C 3.551854 3.092125 2.557077 3.118735 3.625090 32 H 3.131246 4.454038 5.157533 6.595831 7.552588 33 H 1.080664 2.847596 3.526538 4.801368 5.821347 34 H 4.364767 2.663512 1.921355 2.472136 3.048940 35 H 4.863017 2.745064 2.170144 1.093044 2.158205 36 H 8.081080 5.685930 5.840123 4.953268 5.697657 37 H 8.534800 6.468550 6.753653 6.299215 7.052480 38 H 9.998029 8.253986 8.482704 8.257837 8.857736 39 H 8.554710 7.242249 6.880385 7.045077 7.164535 40 H 6.798236 5.117232 4.578745 4.582196 4.735973 41 H 3.863788 3.802593 2.722958 3.875165 3.838180 42 H 5.318116 6.093952 5.431341 6.189490 6.109502 43 H 4.863855 5.049453 4.694524 5.099559 5.379641 44 H 2.727859 1.090508 2.193505 2.811132 4.225804 45 H 3.309892 1.091115 2.181703 2.753220 4.188195 46 H 5.988429 4.210901 2.772398 2.166508 1.092399 47 H 6.772870 4.711506 3.507575 2.172276 1.092945 48 H 5.768975 4.233586 2.815853 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726415 6.610153 5.692775 0.000000 20 C 3.590448 2.535615 1.466761 4.226117 0.000000 21 C 4.716928 3.032162 2.500745 3.716797 1.403202 22 C 5.971899 4.410160 3.771767 2.451250 2.424116 23 C 6.314501 5.205639 4.263852 1.428932 2.797185 24 C 5.532192 4.942878 3.760028 2.451194 2.424733 25 C 4.148585 3.760436 2.481918 3.717147 1.402993 26 C 3.850545 6.217395 5.715597 10.202030 6.705087 27 C 4.868775 7.214292 6.515893 10.419005 7.308428 28 C 6.129093 8.515550 7.875195 11.751055 8.693011 29 C 6.577134 8.977061 8.523961 12.809239 9.494924 30 C 5.864793 8.201907 7.933823 12.641617 9.044844 31 C 4.514014 6.830176 6.574584 11.406405 7.713088 32 H 6.758730 7.926905 7.031336 8.800996 7.105757 33 H 5.676861 7.564038 7.156356 11.193158 8.008737 34 H 2.412583 4.131549 3.108344 7.020821 3.706416 35 H 2.121051 4.272452 4.332268 9.781109 5.694181 36 H 3.491443 1.081058 2.215521 6.611644 2.942263 37 H 4.824476 2.746884 2.727972 4.584403 2.163214 38 H 6.862375 5.077628 4.648240 2.673125 3.409001 39 H 6.175217 5.882382 4.631249 2.673439 3.409764 40 H 3.766965 4.026878 2.681386 4.593311 2.152999 41 H 4.889194 7.110242 6.236237 9.646781 6.839684 42 H 7.644926 10.048579 9.603925 13.824358 10.567538 43 H 6.510093 8.765731 8.639058 13.542075 9.826074 44 H 3.359269 5.080047 4.953173 9.799758 6.063406 45 H 2.559120 3.872549 3.486210 8.044685 4.415624 46 H 2.756283 4.797755 4.168791 8.517904 5.050191 47 H 2.702931 4.532669 4.420978 9.432970 5.596822 48 H 3.435155 5.726841 5.396879 10.189247 6.502773 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967971 8.999636 8.949171 7.849389 6.649533 27 C 8.626942 9.520539 9.268551 8.057356 6.989109 28 C 10.013239 10.904841 10.627422 9.395439 8.354289 29 C 10.780181 11.772919 11.622207 10.444004 9.319462 30 C 10.267456 11.363557 11.376839 10.291310 9.073644 31 C 8.911894 10.034646 10.110747 9.076581 7.823974 32 H 7.865422 8.297463 8.021024 7.270877 6.783127 33 H 9.012753 9.970616 10.030406 9.139879 8.091192 34 H 5.029800 5.920523 5.767946 4.661179 3.470792 35 H 6.797956 8.064100 8.383657 7.524503 6.151330 36 H 2.940045 4.261538 5.278859 5.290428 4.290535 37 H 1.085433 2.135516 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144950 1.084695 41 H 8.174247 8.951514 8.567812 7.305557 6.341035 42 H 11.858747 12.839024 12.658807 11.460792 10.359805 43 H 11.003313 12.152294 12.248381 11.207902 9.956666 44 H 7.008970 8.164308 8.484988 7.726777 6.498036 45 H 5.334369 6.431901 6.740058 6.042501 4.861859 46 H 6.414694 7.393627 7.255640 6.089191 4.861869 47 H 6.811108 7.960428 8.092337 7.110065 5.798245 48 H 7.818069 8.910433 8.888891 7.764420 6.488262 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789203 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507265 5.412175 6.187480 6.972783 7.047322 33 H 3.029416 3.508811 3.876258 3.858911 3.416965 34 H 3.192586 3.612348 4.998957 5.878806 5.632094 35 H 2.761868 4.048083 5.009126 5.062326 4.101985 36 H 7.271814 8.289961 9.586954 10.019029 9.199575 37 H 8.272354 9.073373 10.446758 11.099622 10.461937 38 H 9.975252 10.539580 11.924871 12.764230 12.310573 39 H 8.075257 8.096825 9.378978 10.520023 10.510159 40 H 5.840301 6.067386 7.410410 8.422134 8.265141 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383488 2.165421 1.084906 44 H 2.739433 3.977598 4.907968 4.960376 4.030950 45 H 3.453173 4.465094 5.683941 6.108618 5.413811 46 H 3.330034 3.685494 4.786083 5.491238 5.257727 47 H 4.009207 4.748959 5.679615 6.002469 5.433548 48 H 2.665092 3.207629 3.966947 4.283537 3.885938 31 32 33 34 35 31 C 0.000000 32 H 6.363697 0.000000 33 H 2.966030 4.162850 0.000000 34 H 4.428286 4.985634 4.936324 0.000000 35 H 2.822196 7.099959 4.713776 3.478327 0.000000 36 H 7.829354 8.732005 8.488215 5.171441 5.219358 37 H 9.082484 8.325785 9.186839 5.558679 6.815439 38 H 10.966870 9.046357 10.806815 6.942781 8.936763 39 H 9.374292 7.324002 9.421182 4.961538 8.060671 40 H 7.073780 6.435833 7.515848 2.703055 5.604246 41 H 3.371248 5.057569 4.094092 3.176228 4.531429 42 H 3.392062 7.729873 4.620960 6.934221 6.071512 43 H 2.137773 7.851765 3.940315 6.552803 4.572824 44 H 2.797362 5.163325 2.684244 3.641852 2.564909 45 H 4.096421 4.613599 3.793022 2.552822 3.055646 46 H 4.260106 7.310218 6.158673 2.615569 3.063796 47 H 4.433336 8.529886 6.745869 3.862377 2.517328 48 H 3.079622 7.764981 5.621538 3.717255 2.482363 36 37 38 39 40 36 H 0.000000 37 H 2.324853 0.000000 38 H 4.726965 2.462525 0.000000 39 H 6.304205 4.963924 4.307898 0.000000 40 H 4.757355 4.302272 4.962781 2.477742 0.000000 41 H 8.185446 8.731986 9.991569 7.243212 5.377449 42 H 11.087162 12.184145 13.834817 11.494578 9.442852 43 H 9.714938 11.114592 13.068605 11.478524 9.188243 44 H 5.965956 7.011561 8.965264 8.253408 6.074693 45 H 4.771305 5.428304 7.243952 6.627387 4.575225 46 H 5.813993 6.860851 8.424723 6.308645 3.967734 47 H 5.432695 7.011848 8.900476 7.515349 5.116997 48 H 6.732080 8.111635 9.907424 8.018035 5.634599 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523287 0.000000 44 H 4.465627 5.956990 4.509847 0.000000 45 H 4.539652 7.164245 6.067676 1.773165 0.000000 46 H 3.523843 6.455152 6.092757 4.758790 4.400552 47 H 4.916981 6.925715 6.014407 4.911373 4.844930 48 H 3.563090 5.188420 4.586178 4.420198 4.745674 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327059 0.0737501 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8661757516 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8117692609 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= 0.000017 -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 3.89D-15 for 249. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3147 1756. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3321. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2199 1152. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 A.U. after 3 cycles NFock= 3 Conv=0.79D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000178 -0.000003008 -0.000001913 2 9 -0.000000487 -0.000001612 -0.000000801 3 9 0.000002056 0.000002638 0.000001326 4 8 0.000000656 0.000000556 0.000000535 5 7 -0.000001749 0.000000646 0.000000728 6 7 -0.000002448 0.000001624 0.000001318 7 7 -0.000002867 0.000002162 0.000001777 8 7 0.000000556 -0.000000840 -0.000000612 9 7 0.000000161 0.000001959 0.000001254 10 6 -0.000002686 0.000002134 0.000002093 11 6 -0.000002572 0.000001184 0.000001128 12 6 -0.000001397 -0.000000279 0.000000049 13 6 0.000000100 -0.000000182 -0.000000155 14 6 0.000000788 -0.000001296 -0.000001009 15 6 0.000002321 -0.000001227 -0.000001225 16 6 0.000000370 -0.000001565 -0.000001078 17 6 -0.000000325 -0.000002543 -0.000001454 18 6 -0.000000039 -0.000001400 -0.000000992 19 6 -0.000000061 0.000001476 0.000000763 20 6 0.000000042 -0.000000705 -0.000000485 21 6 -0.000000656 -0.000001096 -0.000000423 22 6 -0.000000666 -0.000000371 -0.000000161 23 6 0.000000166 0.000000666 0.000000386 24 6 0.000000805 0.000001090 0.000000673 25 6 0.000000796 0.000000429 0.000000156 26 6 0.000000423 0.000000221 -0.000000018 27 6 0.000001084 0.000001302 0.000000652 28 6 0.000001604 0.000001535 0.000000653 29 6 0.000001072 0.000000875 0.000000371 30 6 0.000000390 -0.000000207 -0.000000227 31 6 0.000000281 -0.000000640 -0.000000326 32 1 -0.000002966 0.000003078 0.000002534 33 1 -0.000002271 0.000000670 0.000000852 34 1 0.000000522 0.000000529 0.000000140 35 1 0.000000358 -0.000001953 -0.000001328 36 1 -0.000000734 -0.000003143 -0.000001900 37 1 -0.000001313 -0.000001891 -0.000000971 38 1 -0.000001253 -0.000000682 -0.000000235 39 1 0.000001359 0.000001943 0.000000960 40 1 0.000001332 0.000000697 0.000000197 41 1 0.000001458 0.000001863 0.000000885 42 1 0.000001373 0.000001144 0.000000457 43 1 0.000000170 -0.000000815 -0.000000566 44 1 -0.000001818 -0.000000961 -0.000000355 45 1 -0.000001740 -0.000000695 -0.000000134 46 1 0.000002685 -0.000000422 -0.000000759 47 1 0.000002712 -0.000001923 -0.000001704 48 1 0.000002590 -0.000000963 -0.000001057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003143 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000388 RMS 0.000000065 Search for a local minimum. Step number 156 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 156 DE= -1.82D-11 DEPred=-9.07D-12 R= 2.01D+00 Trust test= 2.01D+00 RLast= 6.58D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-5.98349327D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.39759551D-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 3.27922 -0.00000 0.00000 -0.00000 -0.00000 3.27922 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R4 2.54429 -0.00000 0.00000 -0.00000 -0.00000 2.54428 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.84976 -0.00000 0.00000 -0.00000 -0.00000 1.84976 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54119 -0.00000 0.00000 -0.00000 -0.00000 2.54119 R9 2.72580 -0.00000 0.00000 0.00000 0.00000 2.72580 R10 2.49746 -0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49830 0.00000 0.00000 0.00000 0.00000 2.49830 R13 2.46475 0.00000 0.00000 0.00000 0.00000 2.46475 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06076 0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 -0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70029 -0.00000 0.00000 -0.00000 -0.00000 2.70029 R33 2.65167 0.00000 0.00000 0.00000 0.00000 2.65167 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65140 -0.00000 0.00000 0.00000 0.00000 2.65140 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64971 -0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 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 1.56443 0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85047 -0.00000 0.00000 -0.00000 -0.00000 1.85047 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11243 -0.00000 0.00000 -0.00000 -0.00000 2.11243 A5 2.25108 -0.00000 0.00000 0.00000 0.00000 2.25108 A6 1.78642 0.00000 0.00000 0.00000 0.00000 1.78642 A7 1.78448 0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96125 -0.00000 0.00000 -0.00000 -0.00000 1.96125 A9 2.01067 -0.00000 0.00000 -0.00000 -0.00000 2.01067 A10 2.12146 0.00000 0.00000 -0.00000 -0.00000 2.12146 A11 2.15103 0.00000 0.00000 0.00000 0.00000 2.15103 A12 1.92757 -0.00000 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 1.94258 0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90267 -0.00000 0.00000 0.00000 0.00000 1.90267 A17 1.86640 -0.00000 0.00000 -0.00000 -0.00000 1.86640 A18 1.93475 -0.00000 0.00000 0.00000 0.00000 1.93475 A19 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89779 0.00000 0.00000 0.00000 0.00000 1.89779 A21 1.91674 0.00000 0.00000 -0.00000 -0.00000 1.91674 A22 1.93029 -0.00000 0.00000 0.00000 0.00000 1.93029 A23 1.87349 0.00000 0.00000 0.00000 0.00000 1.87349 A24 1.91044 0.00000 0.00000 -0.00000 -0.00000 1.91044 A25 1.90219 -0.00000 0.00000 0.00000 0.00000 1.90219 A26 1.93024 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A27 1.93973 0.00000 0.00000 0.00000 0.00000 1.93974 A28 1.91418 -0.00000 0.00000 -0.00000 -0.00000 1.91418 A29 1.89003 -0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91405 -0.00000 0.00000 -0.00000 -0.00000 1.91405 A31 1.90935 -0.00000 0.00000 0.00000 0.00000 1.90935 A32 1.89582 0.00000 0.00000 -0.00000 -0.00000 1.89582 A33 1.92139 0.00000 0.00000 -0.00000 -0.00000 1.92139 A34 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A35 1.92829 -0.00000 0.00000 -0.00000 -0.00000 1.92829 A36 1.89764 0.00000 0.00000 0.00000 0.00000 1.89764 A37 1.89452 0.00000 0.00000 0.00000 0.00000 1.89452 A38 1.89240 0.00000 0.00000 0.00000 0.00000 1.89240 A39 1.98203 0.00000 0.00000 0.00000 0.00000 1.98203 A40 2.15582 0.00000 0.00000 -0.00000 -0.00000 2.15581 A41 2.14534 -0.00000 0.00000 0.00000 0.00000 2.14534 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10815 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A44 2.24822 0.00000 0.00000 0.00000 0.00000 2.24822 A45 1.99045 0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08372 -0.00000 0.00000 -0.00000 -0.00000 2.08372 A47 2.20894 0.00000 0.00000 -0.00000 -0.00000 2.20894 A48 2.11562 0.00000 0.00000 0.00000 0.00000 2.11562 A49 2.08943 -0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07813 -0.00000 0.00000 -0.00000 -0.00000 2.07813 A51 2.10696 -0.00000 0.00000 0.00000 0.00000 2.10696 A52 2.09791 0.00000 0.00000 0.00000 0.00000 2.09791 A53 2.07814 0.00000 0.00000 -0.00000 -0.00000 2.07814 A54 2.08860 0.00000 0.00000 0.00000 0.00000 2.08860 A55 2.10152 -0.00000 0.00000 -0.00000 -0.00000 2.10152 A56 2.09302 0.00000 0.00000 0.00000 0.00000 2.09302 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09348 -0.00000 0.00000 0.00000 0.00000 2.09348 A59 2.09722 0.00000 0.00000 0.00000 0.00000 2.09722 A60 2.08824 -0.00000 0.00000 -0.00000 -0.00000 2.08824 A61 2.09302 0.00000 0.00000 0.00000 0.00000 2.09302 A62 2.10192 -0.00000 0.00000 -0.00000 -0.00000 2.10192 A63 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A64 2.08254 0.00000 0.00000 0.00000 0.00000 2.08254 A65 2.09345 -0.00000 0.00000 -0.00000 -0.00000 2.09345 A66 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A67 2.13671 -0.00000 0.00000 -0.00000 -0.00000 2.13671 A68 2.04572 0.00000 0.00000 0.00000 0.00000 2.04572 A69 2.09382 -0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08747 0.00000 0.00000 0.00000 0.00000 2.08747 A71 2.10189 -0.00000 0.00000 -0.00000 -0.00000 2.10189 A72 2.07048 0.00000 0.00000 0.00000 0.00000 2.07048 A73 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A74 2.13573 -0.00000 0.00000 -0.00000 -0.00000 2.13573 A75 2.06327 0.00000 0.00000 0.00000 0.00000 2.06327 A76 2.10042 -0.00000 0.00000 -0.00000 -0.00000 2.10042 A77 2.11950 0.00000 0.00000 -0.00000 -0.00000 2.11950 A78 2.08233 -0.00000 0.00000 -0.00000 -0.00000 2.08233 A79 2.11930 0.00000 0.00000 -0.00000 -0.00000 2.11929 A80 2.08156 0.00000 0.00000 0.00000 0.00000 2.08156 A81 2.08326 -0.00000 0.00000 -0.00000 -0.00000 2.08326 A82 2.05437 0.00000 0.00000 0.00000 0.00000 2.05437 A83 2.14550 0.00000 0.00000 0.00000 0.00000 2.14550 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14206 -0.00000 0.00000 -0.00000 -0.00000 3.14206 D1 0.00074 -0.00000 0.00000 -0.00000 -0.00000 0.00074 D2 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D3 0.00746 0.00000 0.00000 -0.00000 -0.00000 0.00746 D4 -3.10984 0.00000 0.00000 0.00000 0.00000 -3.10984 D5 1.28385 -0.00000 0.00000 0.00000 0.00000 1.28385 D6 -0.82652 -0.00000 0.00000 0.00000 0.00000 -0.82652 D7 -2.93370 0.00000 0.00000 0.00000 0.00000 -2.93370 D8 0.00848 -0.00000 0.00000 -0.00000 -0.00000 0.00848 D9 3.06138 0.00000 0.00000 0.00000 0.00000 3.06138 D10 -0.01004 0.00000 0.00000 0.00000 0.00000 -0.01004 D11 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D12 -3.05384 -0.00000 0.00000 -0.00001 -0.00001 -3.05385 D13 0.09595 -0.00000 0.00000 -0.00001 -0.00001 0.09595 D14 -1.55450 -0.00000 0.00000 -0.00003 -0.00003 -1.55453 D15 2.58924 -0.00000 0.00000 -0.00003 -0.00003 2.58921 D16 0.54034 -0.00000 0.00000 -0.00003 -0.00003 0.54031 D17 1.47965 -0.00000 0.00000 -0.00002 -0.00002 1.47963 D18 -0.65980 -0.00000 0.00000 -0.00002 -0.00002 -0.65982 D19 -2.70869 -0.00000 0.00000 -0.00002 -0.00002 -2.70871 D20 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00449 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00123 0.00000 0.00000 -0.00000 -0.00000 -0.00123 D23 -3.13479 0.00000 0.00000 0.00000 0.00000 -3.13479 D24 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00667 D25 3.13966 0.00000 0.00000 0.00000 0.00000 3.13966 D26 -0.00881 0.00000 0.00000 0.00000 0.00000 -0.00881 D27 3.13451 0.00000 0.00000 0.00001 0.00001 3.13451 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13811 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0.00000 -0.00000 -0.00000 0.00010 D121 3.13079 -0.00000 0.00000 0.00000 0.00000 3.13079 D122 0.00047 -0.00000 0.00000 0.00000 0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.453209D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995439 7.984305 6.706315 2 9 0 -2.014305 10.796738 2.824210 3 9 0 2.463722 9.476345 0.054264 4 8 0 1.049215 8.394203 4.507367 5 7 0 1.083038 11.160035 5.095516 6 7 0 2.108679 10.875581 5.924577 7 7 0 2.700882 12.490029 4.453945 8 7 0 -0.529428 7.361504 6.476604 9 7 0 3.814987 4.264227 11.912589 10 6 0 3.051099 11.699985 5.501699 11 6 0 1.454092 12.114982 4.224471 12 6 0 -0.144471 10.404116 5.144601 13 6 0 -0.084091 9.167666 4.204839 14 6 0 -1.387653 8.322023 4.372604 15 6 0 -1.376626 7.099757 3.447388 16 6 0 -1.519680 7.874244 5.800090 17 6 0 -2.201412 7.296725 8.061960 18 6 0 -0.888165 7.035726 7.764634 19 6 0 3.016088 4.736452 11.211057 20 6 0 0.111765 6.450628 8.664181 21 6 0 -0.089860 6.417292 10.052422 22 6 0 0.857265 5.852835 10.892008 23 6 0 2.034530 5.316020 10.349376 24 6 0 2.251860 5.351047 8.964597 25 6 0 1.295156 5.914812 8.134202 26 6 0 0.062854 9.644521 2.768855 27 6 0 1.203642 9.323506 2.033380 28 6 0 1.350559 9.800485 0.738759 29 6 0 0.394165 10.599676 0.128418 30 6 0 -0.749354 10.926282 0.851614 31 6 0 -0.894021 10.448220 2.145026 32 1 0 4.024351 11.736132 5.972311 33 1 0 0.792827 12.501720 3.462240 34 1 0 0.850015 7.941974 5.352326 35 1 0 -2.242498 8.956747 4.125403 36 1 0 -2.739545 7.104418 8.979629 37 1 0 -0.985687 6.851844 10.484654 38 1 0 0.697478 5.832387 11.965091 39 1 0 3.163831 4.934667 8.549072 40 1 0 1.454573 5.937073 7.061517 41 1 0 1.972602 8.706128 2.481033 42 1 0 0.543371 10.955645 -0.885239 43 1 0 -1.529833 11.547833 0.425529 44 1 0 -0.974923 11.057101 4.874108 45 1 0 -0.276439 10.078961 6.177747 46 1 0 -0.498369 6.482906 3.651090 47 1 0 -2.273728 6.494760 3.601393 48 1 0 -1.346474 7.412749 2.400485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893173 0.000000 3 F 8.733751 5.428514 0.000000 4 O 4.621971 4.241503 4.796039 0.000000 5 N 5.414232 3.858024 5.491386 2.827877 0.000000 6 N 5.917991 5.159214 6.045204 3.047652 1.349147 7 N 7.604130 5.268421 5.338139 4.416633 2.190414 8 N 2.553793 5.229309 7.394454 2.726990 4.351585 9 N 9.344848 12.619548 13.023517 8.918717 10.074136 10 C 7.198472 5.800269 5.913048 3.990542 2.080815 11 C 6.558991 3.965889 5.037101 3.753418 1.344738 12 C 4.052462 3.005769 5.794390 2.422953 1.442429 13 C 4.016675 2.878496 4.879949 1.405045 2.474880 14 C 2.853986 2.985705 5.900306 2.441658 3.831609 15 C 3.744807 3.802980 5.648871 2.946838 5.025150 16 C 1.735287 4.200177 7.172778 2.922450 4.250529 17 C 1.714940 6.302311 9.520368 4.940260 5.874740 18 C 2.541740 6.310403 8.754517 4.026002 5.293370 19 C 8.184113 11.505265 12.134485 7.885886 9.077387 20 C 3.979965 7.583806 9.424296 4.683525 5.988094 21 C 4.700463 8.667762 10.762981 5.996108 6.959902 22 C 6.075074 9.888249 11.539811 6.874521 7.862358 23 C 6.759603 10.151821 11.112239 6.676461 7.915865 24 C 6.290312 9.249869 9.821253 5.529381 7.076742 25 C 4.973014 7.936104 8.907046 4.400204 6.065556 26 C 5.254813 2.375975 3.627872 2.357674 2.958193 27 C 6.423555 3.626432 2.351183 2.647275 3.572682 28 C 7.602495 4.082149 1.346378 4.033713 4.571791 29 C 7.848458 3.620339 2.355936 4.946553 5.045850 30 C 6.926590 2.346917 3.614131 4.796958 4.628499 31 C 5.593942 1.355652 4.073115 3.684536 3.622269 32 H 7.993274 6.874473 6.524222 4.708077 3.122816 33 H 6.729191 3.345749 4.853770 4.246142 2.133525 34 H 4.077082 4.769212 5.746982 0.978850 3.236691 35 H 2.858963 2.265114 6.244411 3.361210 4.105459 36 H 2.451049 7.214457 10.600102 6.001615 6.793122 37 H 4.426898 8.677711 11.295109 6.499820 7.202983 38 H 6.776660 10.749617 12.580376 7.893306 8.701929 39 H 7.115662 9.692833 9.658093 5.724978 7.417005 40 H 4.911205 7.321491 7.914949 3.567280 5.593079 41 H 6.561666 4.514848 2.592999 2.248548 3.694388 42 H 8.887279 4.508544 2.599758 5.991415 6.008531 43 H 7.368514 2.559790 4.514131 5.766998 5.365283 44 H 4.108715 2.313047 6.128129 3.364916 2.072395 45 H 3.472741 3.844684 6.735627 2.717708 2.046491 46 H 4.221842 4.646605 5.538215 2.604090 5.144196 47 H 3.518544 4.379307 6.626870 3.933271 5.938440 48 H 4.646066 3.475187 4.927553 3.337893 5.216117 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428666 6.389665 0.000000 9 N 9.081728 11.159590 7.616890 0.000000 10 C 1.321598 1.358164 5.709030 9.847515 0.000000 11 C 2.203397 1.322046 5.621565 11.239010 2.086615 12 C 2.430500 3.595007 3.343637 9.958977 3.466765 13 C 3.268442 4.342375 2.936233 9.932570 4.233662 14 C 4.599306 5.839093 2.466974 10.019209 5.691046 15 C 5.704443 6.833320 3.156327 10.327280 6.707238 16 C 4.710469 6.397713 1.304290 8.879952 5.968028 17 C 5.996124 8.001292 2.305012 7.760184 7.316591 18 C 5.206858 7.320611 1.376171 6.856120 6.511066 19 C 8.152250 10.289601 6.471216 1.163350 9.004932 20 C 5.574344 7.804101 2.454857 5.389467 6.796818 21 C 6.461349 8.718333 3.724411 4.831536 7.647324 22 C 7.174217 9.428676 4.867730 3.509043 8.249697 23 C 7.105848 9.309487 5.075063 2.592283 8.080124 24 C 6.307353 8.456516 4.238822 3.509302 7.275951 25 C 5.491220 7.665105 2.858261 4.832204 6.594060 26 C 3.957207 4.230323 4.394356 11.253175 4.541252 27 C 4.285959 4.257667 5.157055 11.402377 4.592383 28 C 5.350073 4.781174 6.511976 12.711335 5.402364 29 C 6.050714 5.254004 7.185975 13.809657 6.094434 30 C 5.822876 5.227449 6.663071 13.695305 6.055192 31 C 4.846014 4.735337 5.331351 12.482861 5.328990 32 H 2.100625 2.150667 6.334713 9.547781 1.081667 33 H 3.230928 2.150416 6.103816 12.181878 3.146738 34 H 3.243109 4.991753 1.871846 8.084178 4.357720 35 H 5.084457 6.085149 3.317764 10.924887 6.118964 36 H 6.860051 8.892968 3.349007 7.722100 8.169871 37 H 6.823480 9.041537 4.066005 5.637484 8.039276 38 H 7.994568 10.234997 5.828121 3.490093 9.041222 39 H 6.579953 8.606270 4.881068 3.490952 7.420831 40 H 5.109731 7.161980 2.511451 5.648263 6.180055 41 H 4.072228 4.329051 4.902321 10.586743 4.387569 42 H 6.987860 5.959536 8.262292 14.807530 6.901863 43 H 6.627988 5.917332 7.425743 14.614054 6.839268 44 H 3.262674 3.967539 4.052640 10.891584 4.125048 45 H 2.527348 4.201093 2.745522 9.134513 3.762614 46 H 5.591157 6.853124 2.959126 9.580185 6.575818 47 H 6.617724 7.836890 3.472847 10.541524 7.685005 48 H 6.028973 6.810034 4.157515 11.270936 6.880157 11 12 13 14 15 11 C 0.000000 12 C 2.515771 0.000000 13 C 3.324614 1.554222 0.000000 14 C 4.741729 2.544915 1.562860 0.000000 15 C 5.811136 3.913761 2.553552 1.532997 0.000000 16 C 5.413848 2.953154 2.505731 1.501884 2.481028 17 C 7.162724 4.732639 4.781303 3.914689 4.691837 18 C 6.619498 4.331709 4.226564 3.661955 4.345262 19 C 10.280803 8.883324 8.850642 8.888964 9.227984 20 C 7.321050 5.299356 5.225552 4.916097 5.463662 21 C 8.295328 6.323327 6.462107 6.129649 6.763727 22 C 9.166610 7.399346 7.522798 7.323877 7.871941 23 C 9.169365 7.597793 7.555070 7.514599 7.902857 24 C 8.297954 6.772612 6.532882 6.569562 6.831068 25 C 7.331668 5.582480 5.284248 5.209774 5.523471 26 C 3.187089 2.502825 1.520208 2.534755 3.001389 27 C 3.557519 3.558767 2.529382 3.631769 3.688125 28 C 4.185428 4.691580 3.804259 4.784191 4.697674 29 C 4.494134 5.048808 4.347020 5.135726 5.138161 30 C 4.200518 4.366724 3.844401 4.425716 4.666241 31 C 3.551875 3.092122 2.557075 3.118732 3.625088 32 H 3.131247 4.454038 5.157545 6.595832 7.552600 33 H 1.080664 2.847597 3.526521 4.801367 5.821336 34 H 4.364740 2.663512 1.921354 2.472135 3.048942 35 H 4.863028 2.745061 2.170143 1.093044 2.158205 36 H 8.081080 5.685935 5.840125 4.953267 5.697654 37 H 8.534813 6.468575 6.753665 6.299220 7.052475 38 H 9.998033 8.254010 8.482715 8.257840 8.857731 39 H 8.554666 7.242248 6.880381 7.045074 7.164533 40 H 6.798190 5.117224 4.578737 4.582192 4.735974 41 H 3.863770 3.802599 2.722959 3.875163 3.838176 42 H 5.318140 6.093954 5.431341 6.189485 6.109494 43 H 4.863890 5.049451 4.694523 5.099555 5.379636 44 H 2.727866 1.090508 2.193506 2.811140 4.225810 45 H 3.309894 1.091115 2.181702 2.753211 4.188189 46 H 5.988417 4.210903 2.772400 2.166508 1.092399 47 H 6.772869 4.711506 3.507575 2.172276 1.092945 48 H 5.768976 4.233587 2.815855 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726415 6.610153 5.692775 0.000000 20 C 3.590448 2.535615 1.466761 4.226117 0.000000 21 C 4.716929 3.032160 2.500745 3.716796 1.403202 22 C 5.971900 4.410158 3.771767 2.451249 2.424116 23 C 6.314501 5.205639 4.263852 1.428932 2.797185 24 C 5.532191 4.942879 3.760028 2.451194 2.424733 25 C 4.148584 3.760438 2.481918 3.717146 1.402993 26 C 3.850543 6.217395 5.715598 10.202034 6.705089 27 C 4.868773 7.214292 6.515893 10.419010 7.308430 28 C 6.129090 8.515549 7.875195 11.751061 8.693013 29 C 6.577130 8.977059 8.523960 12.809244 9.494925 30 C 5.864790 8.201905 7.933822 12.641622 9.044845 31 C 4.514011 6.830176 6.574583 11.406409 7.713089 32 H 6.758708 7.926860 7.031292 8.800942 7.105706 33 H 5.676863 7.564051 7.156355 11.193143 8.008730 34 H 2.412579 4.131546 3.108341 7.020824 3.706415 35 H 2.121051 4.272452 4.332268 9.781110 5.694182 36 H 3.491442 1.081058 2.215522 6.611645 2.942264 37 H 4.824479 2.746881 2.727973 4.584402 2.163215 38 H 6.862376 5.077626 4.648240 2.673125 3.409001 39 H 6.175216 5.882383 4.631249 2.673440 3.409764 40 H 3.766963 4.026881 2.681387 4.593311 2.152999 41 H 4.889193 7.110243 6.236238 9.646787 6.839687 42 H 7.644922 10.048576 9.603924 13.824365 10.567539 43 H 6.510089 8.765729 8.639057 13.542079 9.826074 44 H 3.359283 5.080069 4.953193 9.799781 6.063427 45 H 2.559112 3.872547 3.486216 8.044709 4.415638 46 H 2.756283 4.797752 4.168788 8.517899 5.050187 47 H 2.702931 4.532663 4.420973 9.432963 5.596816 48 H 3.435155 5.726838 5.396877 10.189244 6.502771 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411227 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967979 8.999644 8.949175 7.849387 6.649529 27 C 8.626950 9.520548 9.268555 8.057354 6.989105 28 C 10.013247 10.904850 10.627427 9.395438 8.354286 29 C 10.780189 11.772928 11.622212 10.444002 9.319458 30 C 10.267463 11.363565 11.376843 10.291308 9.073640 31 C 8.911901 10.034653 10.110750 9.076579 7.823970 32 H 7.865375 8.297412 8.020969 7.270819 6.783071 33 H 9.012764 9.970621 10.030392 9.139849 8.091163 34 H 5.029804 5.920527 5.767948 4.661177 3.470788 35 H 6.797959 8.064103 8.383658 7.524502 6.151328 36 H 2.940043 4.261536 5.278861 5.290431 4.290538 37 H 1.085433 2.135515 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144949 1.084695 41 H 8.174256 8.951523 8.567818 7.305556 6.341032 42 H 11.858755 12.839032 12.658811 11.460790 10.359801 43 H 11.003320 12.152301 12.248385 11.207901 9.956662 44 H 7.009002 8.164339 8.485010 7.726790 6.498047 45 H 5.334393 6.431927 6.740080 6.042516 4.861868 46 H 6.414689 7.393621 7.255635 6.089189 4.861867 47 H 6.811098 7.960418 8.092330 7.110062 5.798244 48 H 7.818066 8.910430 8.888888 7.764418 6.488261 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396676 2.382780 2.726772 2.397722 1.386502 32 H 5.507306 5.412240 6.187565 6.972866 7.047387 33 H 3.029394 3.508769 3.876221 3.858895 3.416972 34 H 3.192587 3.612352 4.998960 5.878808 5.632094 35 H 2.761866 4.048080 5.009122 5.062321 4.101980 36 H 7.271814 8.289961 9.586953 10.019027 9.199573 37 H 8.272366 9.073385 10.446770 11.099633 10.461949 38 H 9.975263 10.539592 11.924884 12.764242 12.310584 39 H 8.075252 8.096820 9.378973 10.520018 10.510154 40 H 5.840291 6.067376 7.410400 8.422124 8.265131 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383489 2.165420 1.084906 44 H 2.739426 3.977592 4.907959 4.960364 4.030937 45 H 3.453173 4.465101 5.683948 6.108619 5.413806 46 H 3.330033 3.685490 4.786077 5.491232 5.257723 47 H 4.009205 4.748954 5.679607 6.002460 5.433542 48 H 2.665091 3.207624 3.966938 4.283528 3.885932 31 32 33 34 35 31 C 0.000000 32 H 6.363742 0.000000 33 H 2.966036 4.162851 0.000000 34 H 4.428285 4.985622 4.936292 0.000000 35 H 2.822193 7.099962 4.713790 3.478325 0.000000 36 H 7.829353 8.731955 8.488233 5.171438 5.219358 37 H 9.082496 8.325744 9.186867 5.558685 6.815444 38 H 10.966881 9.046310 10.806830 6.942787 8.936767 39 H 9.374286 7.323942 9.421137 4.961534 8.060668 40 H 7.073770 6.435776 7.515803 2.703045 5.604243 41 H 3.371248 5.057630 4.094040 3.176233 4.531427 42 H 3.392061 7.729966 4.620947 6.934224 6.071506 43 H 2.137773 7.851828 3.940338 6.552803 4.572820 44 H 2.797351 5.163321 2.684257 3.641855 2.564916 45 H 4.096413 4.613590 3.793029 2.552828 3.055630 46 H 4.260104 7.310229 6.158651 2.615573 3.063796 47 H 4.433333 8.529891 6.745865 3.862378 2.517328 48 H 3.079620 7.765008 5.621527 3.717258 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324847 0.000000 38 H 4.726962 2.462525 0.000000 39 H 6.304208 4.963924 4.307898 0.000000 40 H 4.757360 4.302272 4.962781 2.477741 0.000000 41 H 8.185448 8.731999 9.991581 7.243207 5.377439 42 H 11.087159 12.184157 13.834829 11.494573 9.442842 43 H 9.714935 11.114604 13.068616 11.478519 9.188234 44 H 5.965978 7.011600 8.965300 8.253414 6.074693 45 H 4.771304 5.428331 7.243981 6.627398 4.575225 46 H 5.813989 6.860845 8.424716 6.308643 3.967736 47 H 5.432688 7.011837 8.900464 7.515348 5.117001 48 H 6.732076 8.111632 9.907420 8.018033 5.634598 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465623 5.956978 4.509834 0.000000 45 H 4.539664 7.164247 6.067668 1.773165 0.000000 46 H 3.523839 6.455145 6.092753 4.758796 4.400552 47 H 4.916977 6.925705 6.014402 4.911380 4.844921 48 H 3.563086 5.188411 4.586174 4.420200 4.745668 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327056 0.0737501 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8658584016 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8114519669 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= -0.000024 0.000001 0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1887. Iteration 1 A*A^-1 deviation from orthogonality is 3.26D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1887. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2118 320. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000256 -0.000003036 -0.000001847 2 9 -0.000000539 -0.000001562 -0.000001072 3 9 0.000002197 0.000002614 0.000001251 4 8 0.000000601 0.000000977 0.000000120 5 7 -0.000002347 0.000000818 0.000000840 6 7 -0.000001955 0.000001205 0.000001298 7 7 -0.000002825 0.000002145 0.000001905 8 7 0.000000272 -0.000000945 -0.000000666 9 7 0.000000095 0.000001983 0.000001212 10 6 -0.000002785 0.000002446 0.000001922 11 6 -0.000002207 0.000001080 0.000001189 12 6 -0.000001450 -0.000000489 0.000000013 13 6 0.000000177 -0.000000115 -0.000000116 14 6 0.000000718 -0.000001291 -0.000000916 15 6 0.000002271 -0.000001024 -0.000001023 16 6 0.000000374 -0.000001719 -0.000001143 17 6 -0.000000436 -0.000002542 -0.000001673 18 6 0.000000084 -0.000001368 -0.000000761 19 6 0.000000195 0.000001384 0.000000912 20 6 0.000000019 -0.000000651 -0.000000366 21 6 -0.000000747 -0.000001007 -0.000000657 22 6 -0.000000542 -0.000000457 -0.000000135 23 6 -0.000000007 0.000000724 0.000000513 24 6 0.000000773 0.000001095 0.000000542 25 6 0.000000768 0.000000366 0.000000076 26 6 0.000000589 0.000000130 0.000000113 27 6 0.000001298 0.000001201 0.000000519 28 6 0.000001260 0.000001645 0.000000867 29 6 0.000001182 0.000000846 0.000000317 30 6 0.000000539 -0.000000243 -0.000000214 31 6 0.000000023 -0.000000416 -0.000000442 32 1 -0.000003024 0.000003042 0.000002431 33 1 -0.000002304 0.000000706 0.000000863 34 1 0.000000602 0.000000346 0.000000280 35 1 0.000000340 -0.000002022 -0.000001324 36 1 -0.000000635 -0.000003150 -0.000001856 37 1 -0.000001287 -0.000001868 -0.000000976 38 1 -0.000001226 -0.000000671 -0.000000201 39 1 0.000001381 0.000001927 0.000000999 40 1 0.000001315 0.000000730 0.000000213 41 1 0.000001458 0.000001818 0.000000947 42 1 0.000001354 0.000001133 0.000000521 43 1 0.000000136 -0.000000821 -0.000000530 44 1 -0.000001857 -0.000001076 -0.000000307 45 1 -0.000001676 -0.000000534 -0.000000043 46 1 0.000002742 -0.000000447 -0.000000761 47 1 0.000002736 -0.000001949 -0.000001735 48 1 0.000002605 -0.000000961 -0.000001100 ------------------------------------------------------------------- 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 0.000000492 RMS 0.000000075 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= 1.82D-12 DEPred=-1.45D-11 R=-1.25D-01 Trust test=-1.25D-01 RLast= 8.65D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-7.38918900D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.39759525D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002419 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 0.00000 0.00000 0.00000 0.00000 3.27922 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R4 2.54428 0.00000 0.00000 0.00000 0.00000 2.54429 R5 2.65515 -0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.84976 0.00000 0.00000 0.00000 0.00000 1.84976 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54119 0.00000 0.00000 0.00000 0.00000 2.54119 R9 2.72580 0.00000 0.00000 0.00000 0.00000 2.72580 R10 2.49746 0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49830 -0.00000 0.00000 -0.00000 -0.00000 2.49830 R13 2.46475 -0.00000 0.00000 -0.00000 -0.00000 2.46475 R14 2.60059 0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06076 -0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 -0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70029 0.00000 0.00000 0.00000 0.00000 2.70029 R33 2.65167 -0.00000 0.00000 -0.00000 -0.00000 2.65167 R34 2.65127 0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 -0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65140 -0.00000 0.00000 -0.00000 -0.00000 2.65140 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64971 0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 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 1.56443 -0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85047 0.00000 0.00000 0.00000 0.00000 1.85047 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11243 0.00000 0.00000 0.00000 0.00000 2.11243 A5 2.25108 -0.00000 0.00000 -0.00000 -0.00000 2.25108 A6 1.78642 -0.00000 0.00000 -0.00000 -0.00000 1.78642 A7 1.78448 -0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96125 0.00000 0.00000 0.00000 0.00000 1.96125 A9 2.01067 0.00000 0.00000 0.00000 0.00000 2.01067 A10 2.12146 -0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15103 -0.00000 0.00000 -0.00000 -0.00000 2.15103 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 -0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94258 -0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90267 0.00000 0.00000 -0.00000 -0.00000 1.90267 A17 1.86640 0.00000 0.00000 0.00000 0.00000 1.86640 A18 1.93475 0.00000 0.00000 -0.00000 -0.00000 1.93474 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89779 -0.00000 0.00000 -0.00000 -0.00000 1.89779 A21 1.91674 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000172 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.715919D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995443 7.984299 6.706316 2 9 0 -2.014302 10.796736 2.824209 3 9 0 2.463745 9.476362 0.054286 4 8 0 1.049214 8.394193 4.507368 5 7 0 1.083033 11.160038 5.095508 6 7 0 2.108704 10.875573 5.924529 7 7 0 2.700848 12.490057 4.453913 8 7 0 -0.529433 7.361494 6.476604 9 7 0 3.814985 4.264228 11.912593 10 6 0 3.051103 11.699994 5.501639 11 6 0 1.454053 12.115005 4.224471 12 6 0 -0.144468 10.404106 5.144610 13 6 0 -0.084090 9.167660 4.204844 14 6 0 -1.387654 8.322018 4.372606 15 6 0 -1.376627 7.099755 3.447387 16 6 0 -1.519684 7.874235 5.800091 17 6 0 -2.201417 7.296719 8.061961 18 6 0 -0.888170 7.035718 7.764635 19 6 0 3.016085 4.736451 11.211060 20 6 0 0.111760 6.450621 8.664183 21 6 0 -0.089856 6.417305 10.052426 22 6 0 0.857270 5.852850 10.892013 23 6 0 2.034526 5.316017 10.349380 24 6 0 2.251847 5.351025 8.964598 25 6 0 1.295143 5.914788 8.134202 26 6 0 0.062859 9.644520 2.768863 27 6 0 1.203652 9.323510 2.033393 28 6 0 1.350576 9.800496 0.738776 29 6 0 0.394186 10.599688 0.128433 30 6 0 -0.749339 10.926289 0.851622 31 6 0 -0.894014 10.448221 2.145031 32 1 0 4.024371 11.736137 5.972220 33 1 0 0.792761 12.501755 3.462269 34 1 0 0.850015 7.941961 5.352326 35 1 0 -2.242499 8.956743 4.125405 36 1 0 -2.739548 7.104413 8.979632 37 1 0 -0.985675 6.851872 10.484658 38 1 0 0.697490 5.832417 11.965097 39 1 0 3.163811 4.934631 8.549072 40 1 0 1.454553 5.937036 7.061516 41 1 0 1.972609 8.706131 2.481048 42 1 0 0.543398 10.955663 -0.885222 43 1 0 -1.529816 11.547841 0.425536 44 1 0 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6.302315 9.520369 4.940261 5.874750 18 C 2.541740 6.310407 8.754516 4.026003 5.293383 19 C 8.184113 11.505265 12.134473 7.885883 9.077398 20 C 3.979966 7.583809 9.424291 4.683525 5.988107 21 C 4.700464 8.667758 10.762969 5.996102 6.959902 22 C 6.075074 9.888245 11.539797 6.874515 7.862359 23 C 6.759603 10.151822 11.112230 6.676459 7.915876 24 C 6.290312 9.249875 9.821251 5.529385 7.076766 25 C 4.973013 7.936112 8.907047 4.400211 6.065583 26 C 5.254815 2.375976 3.627872 2.357672 2.958180 27 C 6.423558 3.626433 2.351183 2.647269 3.572664 28 C 7.602499 4.082148 1.346378 4.033707 4.571767 29 C 7.848464 3.620339 2.355936 4.946549 5.045824 30 C 6.926596 2.346916 3.614131 4.796955 4.628476 31 C 5.593946 1.355652 4.073115 3.684535 3.622252 32 H 7.993308 6.874447 6.524115 4.708072 3.122816 33 H 6.729171 3.345716 4.853818 4.246182 2.133525 34 H 4.077086 4.769217 5.746976 0.978850 3.236707 35 H 2.858964 2.265117 6.244417 3.361210 4.105457 36 H 2.451050 7.214462 10.600103 6.001615 6.793132 37 H 4.426899 8.677702 11.295092 6.499810 7.202971 38 H 6.776661 10.749610 12.580358 7.893296 8.701922 39 H 7.115661 9.692843 9.658095 5.724986 7.417037 40 H 4.911203 7.321503 7.914958 3.567295 5.593118 41 H 6.561667 4.514848 2.592999 2.248541 3.694375 42 H 8.887285 4.508543 2.599758 5.991411 6.008502 43 H 7.368520 2.559789 4.514131 5.766996 5.365259 44 H 4.108697 2.313061 6.128137 3.364916 2.072394 45 H 3.472755 3.844704 6.735616 2.717702 2.046492 46 H 4.221845 4.646605 5.538222 2.604085 5.144198 47 H 3.518549 4.379306 6.626880 3.933269 5.938441 48 H 4.646069 3.475184 4.927565 3.337888 5.216111 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428691 6.389692 0.000000 9 N 9.081750 11.159636 7.616889 0.000000 10 C 1.321598 1.358164 5.709061 9.847561 0.000000 11 C 2.203397 1.322046 5.621582 11.239035 2.086615 12 C 2.430501 3.595007 3.343635 9.958964 3.466766 13 C 3.268429 4.342377 2.936232 9.932564 4.233654 14 C 4.599307 5.839093 2.466974 10.019208 5.691046 15 C 5.704434 6.833319 3.156327 10.327282 6.707230 16 C 4.710490 6.397726 1.304289 8.879951 5.968048 17 C 5.996161 8.001310 2.305012 7.760184 7.316627 18 C 5.206892 7.320638 1.376171 6.856120 6.511105 19 C 8.152274 10.289646 6.471215 1.163350 9.004978 20 C 5.574377 7.804136 2.454857 5.389467 6.796862 21 C 6.461374 8.718354 3.724409 4.831537 7.647358 22 C 7.174241 9.428703 4.867729 3.509043 8.249735 23 C 7.105876 9.309531 5.075062 2.592283 8.080172 24 C 6.307388 8.456575 4.238823 3.509302 7.276008 25 C 5.491259 7.665161 2.858263 4.832204 6.594117 26 C 3.957171 4.230302 4.394356 11.253169 4.541216 27 C 4.285902 4.257644 5.157055 11.402368 4.592328 28 C 5.350008 4.781132 6.511977 12.711324 5.402291 29 C 6.050655 5.253947 7.185977 13.809647 6.094360 30 C 5.822831 5.227394 6.663073 13.695298 6.055133 31 C 4.845982 4.735299 5.331353 12.482856 5.328949 32 H 2.100625 2.150666 6.334749 9.547843 1.081667 33 H 3.230928 2.150416 6.103827 12.181899 3.146738 34 H 3.243115 4.991784 1.871850 8.084174 4.357739 35 H 5.084459 6.085138 3.317763 10.924885 6.118960 36 H 6.860090 8.892986 3.349006 7.722099 8.169910 37 H 6.823498 9.041542 4.066002 5.637485 8.039300 38 H 7.994586 10.235014 5.828119 3.490093 9.041252 39 H 6.579990 8.606343 4.881070 3.490951 7.420895 40 H 5.109775 7.162048 2.511454 5.648263 6.180119 41 H 4.072170 4.329045 4.902320 10.586732 4.387521 42 H 6.987797 5.959473 8.262294 14.807520 6.901783 43 H 6.627948 5.917272 7.425745 14.614048 6.839210 44 H 3.262680 3.967535 4.052626 10.891563 4.125050 45 H 2.527359 4.201095 2.745521 9.134489 3.762622 46 H 5.591146 6.853132 2.959125 9.580188 6.575814 47 H 6.617722 7.836888 3.472847 10.541529 7.685003 48 H 6.028953 6.810023 4.157515 11.270937 6.880137 11 12 13 14 15 11 C 0.000000 12 C 2.515770 0.000000 13 C 3.324622 1.554222 0.000000 14 C 4.741729 2.544916 1.562861 0.000000 15 C 5.811139 3.913760 2.553551 1.532996 0.000000 16 C 5.413854 2.953155 2.505732 1.501884 2.481028 17 C 7.162727 4.732634 4.781301 3.914689 4.691840 18 C 6.619511 4.331704 4.226563 3.661955 4.345264 19 C 10.280828 8.883311 8.850636 8.888963 9.227987 20 C 7.321068 5.299348 5.225549 4.916097 5.463665 21 C 8.295330 6.323308 6.462097 6.129647 6.763730 22 C 9.166616 7.399328 7.522789 7.323875 7.871945 23 C 9.169389 7.597782 7.555065 7.514598 7.902859 24 C 8.297994 6.772611 6.532883 6.569563 6.831068 25 C 7.331707 5.582483 5.284251 5.209775 5.523471 26 C 3.187085 2.502825 1.520208 2.534757 3.001391 27 C 3.557523 3.558762 2.529381 3.631772 3.688130 28 C 4.185419 4.691576 3.804258 4.784195 4.697682 29 C 4.494111 5.048806 4.347020 5.135732 5.138168 30 C 4.200487 4.366725 3.844402 4.425720 4.666246 31 C 3.551852 3.092125 2.557077 3.118735 3.625090 32 H 3.131246 4.454039 5.157533 6.595831 7.552589 33 H 1.080664 2.847596 3.526539 4.801367 5.821346 34 H 4.364769 2.663513 1.921355 2.472137 3.048940 35 H 4.863016 2.745064 2.170144 1.093044 2.158205 36 H 8.081081 5.685930 5.840123 4.953268 5.697658 37 H 8.534798 6.468548 6.753651 6.299215 7.052480 38 H 9.998029 8.253985 8.482703 8.257836 8.857736 39 H 8.554719 7.242253 6.880386 7.045076 7.164533 40 H 6.798244 5.117236 4.578747 4.582196 4.735971 41 H 3.863787 3.802592 2.722957 3.875165 3.838181 42 H 5.318113 6.093952 5.431341 6.189491 6.109503 43 H 4.863852 5.049454 4.694524 5.099559 5.379640 44 H 2.727858 1.090508 2.193505 2.811131 4.225803 45 H 3.309892 1.091115 2.181703 2.753221 4.188195 46 H 5.988430 4.210901 2.772398 2.166508 1.092399 47 H 6.772870 4.711506 3.507575 2.172276 1.092945 48 H 5.768974 4.233586 2.815853 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726415 6.610153 5.692775 0.000000 20 C 3.590448 2.535615 1.466761 4.226117 0.000000 21 C 4.716928 3.032162 2.500745 3.716796 1.403202 22 C 5.971899 4.410160 3.771767 2.451249 2.424116 23 C 6.314501 5.205639 4.263852 1.428932 2.797185 24 C 5.532192 4.942877 3.760028 2.451194 2.424733 25 C 4.148585 3.760436 2.481918 3.717146 1.402993 26 C 3.850545 6.217395 5.715597 10.202029 6.705087 27 C 4.868775 7.214292 6.515892 10.419002 7.308427 28 C 6.129093 8.515550 7.875194 11.751051 8.693009 29 C 6.577135 8.977061 8.523961 12.809237 9.494923 30 C 5.864794 8.201908 7.933824 12.641616 9.044844 31 C 4.514015 6.830178 6.574584 11.406405 7.713088 32 H 6.758733 7.926909 7.031341 8.801006 7.105763 33 H 5.676861 7.564038 7.156357 11.193162 8.008739 34 H 2.412583 4.131549 3.108344 7.020820 3.706415 35 H 2.121051 4.272452 4.332268 9.781109 5.694181 36 H 3.491443 1.081058 2.215521 6.611644 2.942263 37 H 4.824476 2.746885 2.727972 4.584403 2.163214 38 H 6.862375 5.077629 4.648240 2.673125 3.409001 39 H 6.175217 5.882381 4.631248 2.673439 3.409764 40 H 3.766964 4.026877 2.681386 4.593311 2.152999 41 H 4.889193 7.110241 6.236235 9.646777 6.839682 42 H 7.644927 10.048580 9.603925 13.824356 10.567538 43 H 6.510094 8.765733 8.639059 13.542075 9.826074 44 H 3.359269 5.080048 4.953174 9.799760 6.063407 45 H 2.559122 3.872550 3.486212 8.044687 4.415626 46 H 2.756283 4.797755 4.168790 8.517902 5.050190 47 H 2.702931 4.532669 4.420978 9.432968 5.596821 48 H 3.435155 5.726841 5.396879 10.189245 6.502773 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411227 1.403059 0.000000 24 C 2.793545 2.431378 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967969 8.999635 8.949171 7.849389 6.649533 27 C 8.626939 9.520536 9.268548 8.057354 6.989108 28 C 10.013237 10.904838 10.627420 9.395437 8.354288 29 C 10.780180 11.772917 11.622206 10.444003 9.319461 30 C 10.267456 11.363557 11.376839 10.291310 9.073644 31 C 8.911894 10.034646 10.110747 9.076582 7.823975 32 H 7.865426 8.297468 8.021033 7.270889 6.783138 33 H 9.012753 9.970617 10.030409 9.139885 8.091198 34 H 5.029798 5.920521 5.767945 4.661179 3.470793 35 H 6.797956 8.064100 8.383657 7.524503 6.151330 36 H 2.940046 4.261538 5.278859 5.290427 4.290534 37 H 1.085433 2.135516 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878755 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144950 1.084695 41 H 8.174243 8.951510 8.567809 7.305555 6.341034 42 H 11.858745 12.839022 12.658805 11.460791 10.359804 43 H 11.003313 12.152294 12.248381 11.207903 9.956667 44 H 7.008970 8.164308 8.484989 7.726780 6.498039 45 H 5.334369 6.431902 6.740061 6.042505 4.861863 46 H 6.414694 7.393626 7.255638 6.089189 4.861867 47 H 6.811108 7.960428 8.092335 7.110062 5.798242 48 H 7.818068 8.910433 8.888890 7.764418 6.488261 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789203 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507262 5.412170 6.187473 6.972776 7.047317 33 H 3.029416 3.508812 3.876258 3.858910 3.416964 34 H 3.192586 3.612347 4.998956 5.878806 5.632094 35 H 2.761869 4.048084 5.009128 5.062328 4.101986 36 H 7.271814 8.289961 9.586954 10.019030 9.199576 37 H 8.272352 9.073370 10.446755 11.099620 10.461937 38 H 9.975250 10.539577 11.924868 12.764227 12.310572 39 H 8.075258 8.096824 9.378976 10.520023 10.510159 40 H 5.840302 6.067387 7.410410 8.422135 8.265142 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383488 2.165421 1.084906 44 H 2.739433 3.977598 4.907968 4.960376 4.030951 45 H 3.453173 4.465093 5.683940 6.108618 5.413812 46 H 3.330034 3.685494 4.786083 5.491237 5.257726 47 H 4.009207 4.748960 5.679616 6.002469 5.433548 48 H 2.665092 3.207630 3.966948 4.283537 3.885937 31 32 33 34 35 31 C 0.000000 32 H 6.363694 0.000000 33 H 2.966029 4.162850 0.000000 34 H 4.428286 4.985637 4.936326 0.000000 35 H 2.822198 7.099959 4.713774 3.478328 0.000000 36 H 7.829356 8.732010 8.488215 5.171440 5.219359 37 H 9.082484 8.325786 9.186837 5.558677 6.815438 38 H 10.966870 9.046360 10.806814 6.942779 8.936763 39 H 9.374293 7.324017 9.421190 4.961539 8.060671 40 H 7.073781 6.435846 7.515856 2.703058 5.604246 41 H 3.371248 5.057563 4.094094 3.176226 4.531430 42 H 3.392062 7.729865 4.620959 6.934221 6.071514 43 H 2.137773 7.851761 3.940313 6.552803 4.572826 44 H 2.797363 5.163325 2.684242 3.641852 2.564908 45 H 4.096422 4.613601 3.793022 2.552824 3.055646 46 H 4.260105 7.310219 6.158673 2.615569 3.063796 47 H 4.433335 8.529886 6.745868 3.862377 2.517328 48 H 3.079621 7.764980 5.621537 3.717255 2.482363 36 37 38 39 40 36 H 0.000000 37 H 2.324855 0.000000 38 H 4.726966 2.462525 0.000000 39 H 6.304204 4.963924 4.307898 0.000000 40 H 4.757354 4.302272 4.962781 2.477742 0.000000 41 H 8.185445 8.731982 9.991564 7.243210 5.377449 42 H 11.087163 12.184143 13.834814 11.494577 9.442852 43 H 9.714940 11.114592 13.068605 11.478525 9.188244 44 H 5.965956 7.011559 8.965264 8.253412 6.074697 45 H 4.771306 5.428302 7.243951 6.627392 4.575230 46 H 5.813993 6.860851 8.424722 6.308642 3.967731 47 H 5.432695 7.011849 8.900476 7.515346 5.116994 48 H 6.732080 8.111635 9.907423 8.018033 5.634597 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523287 0.000000 44 H 4.465626 5.956991 4.509848 0.000000 45 H 4.539650 7.164245 6.067677 1.773165 0.000000 46 H 3.523844 6.455151 6.092755 4.758789 4.400553 47 H 4.916982 6.925716 6.014407 4.911372 4.844931 48 H 3.563092 5.188420 4.586177 4.420196 4.745674 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327058 0.0737501 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8661490309 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8117425349 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= 0.000027 0.000000 -0.000003 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2197. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 1327 706. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2197. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2066 1012. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000183 -0.000002987 -0.000001913 2 9 -0.000000453 -0.000001636 -0.000000749 3 9 0.000002021 0.000002643 0.000001349 4 8 0.000000659 0.000000504 0.000000658 5 7 -0.000001851 0.000000439 0.000000813 6 7 -0.000002508 0.000001665 0.000001396 7 7 -0.000002752 0.000002092 0.000002008 8 7 0.000000611 -0.000000823 -0.000000631 9 7 0.000000164 0.000001964 0.000001260 10 6 -0.000002640 0.000002287 0.000001786 11 6 -0.000002431 0.000001306 0.000001097 12 6 -0.000001449 -0.000000249 0.000000007 13 6 0.000000100 -0.000000226 -0.000000114 14 6 0.000000797 -0.000001306 -0.000001004 15 6 0.000002321 -0.000001282 -0.000001266 16 6 0.000000380 -0.000001525 -0.000001041 17 6 -0.000000300 -0.000002558 -0.000001442 18 6 -0.000000061 -0.000001409 -0.000001031 19 6 0.000000027 0.000001408 0.000000847 20 6 0.000000036 -0.000000701 -0.000000499 21 6 -0.000000657 -0.000001107 -0.000000426 22 6 -0.000000816 -0.000000298 -0.000000106 23 6 0.000000181 0.000000672 0.000000352 24 6 0.000000827 0.000001097 0.000000553 25 6 0.000000784 0.000000447 0.000000148 26 6 0.000000379 0.000000236 -0.000000081 27 6 0.000001084 0.000001309 0.000000632 28 6 0.000001686 0.000001522 0.000000602 29 6 0.000001045 0.000000877 0.000000392 30 6 0.000000384 -0.000000200 -0.000000238 31 6 0.000000265 -0.000000648 -0.000000314 32 1 -0.000003026 0.000003041 0.000002520 33 1 -0.000002333 0.000000688 0.000000817 34 1 0.000000490 0.000000570 0.000000088 35 1 0.000000367 -0.000001933 -0.000001339 36 1 -0.000000759 -0.000003136 -0.000001898 37 1 -0.000001305 -0.000001901 -0.000000965 38 1 -0.000001242 -0.000000688 -0.000000219 39 1 0.000001375 0.000001936 0.000000964 40 1 0.000001340 0.000000686 0.000000218 41 1 0.000001448 0.000001869 0.000000878 42 1 0.000001380 0.000001150 0.000000443 43 1 0.000000176 -0.000000814 -0.000000560 44 1 -0.000001818 -0.000000970 -0.000000341 45 1 -0.000001735 -0.000000729 -0.000000136 46 1 0.000002677 -0.000000416 -0.000000760 47 1 0.000002723 -0.000001907 -0.000001701 48 1 0.000002589 -0.000000960 -0.000001060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003136 RMS 0.000001348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000563 RMS 0.000000081 Search for a local minimum. Step number 158 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 158 DE= 3.96D-11 DEPred=-1.72D-11 R=-2.31D+00 Trust test=-2.31D+00 RLast= 9.38D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-7.87139195D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.39759557D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002271 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 -0.00000 0.00000 -0.00000 -0.00000 3.27922 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R4 2.54429 -0.00000 0.00000 -0.00000 -0.00000 2.54428 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.84976 -0.00000 0.00000 -0.00000 -0.00000 1.84976 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54119 0.00000 0.00000 0.00000 0.00000 2.54119 R9 2.72580 -0.00000 0.00000 0.00000 0.00000 2.72580 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49830 0.00000 0.00000 0.00000 0.00000 2.49830 R13 2.46475 0.00000 0.00000 0.00000 0.00000 2.46475 R14 2.60059 -0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06076 0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70029 -0.00000 0.00000 -0.00000 -0.00000 2.70029 R33 2.65167 0.00000 0.00000 0.00000 0.00000 2.65167 R34 2.65127 0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65140 0.00000 0.00000 0.00000 0.00000 2.65140 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64971 -0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 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 1.56443 -0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85047 -0.00000 0.00000 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0.00000 0.00000 2.09348 A59 2.09722 0.00000 0.00000 -0.00000 -0.00000 2.09722 A60 2.08824 -0.00000 0.00000 -0.00000 -0.00000 2.08824 A61 2.09302 0.00000 0.00000 0.00000 0.00000 2.09302 A62 2.10192 -0.00000 0.00000 -0.00000 -0.00000 2.10192 A63 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A64 2.08254 0.00000 0.00000 0.00000 0.00000 2.08254 A65 2.09345 -0.00000 0.00000 -0.00000 -0.00000 2.09345 A66 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A67 2.13671 -0.00000 0.00000 -0.00000 -0.00000 2.13671 A68 2.04572 0.00000 0.00000 0.00000 0.00000 2.04572 A69 2.09382 -0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08747 0.00000 0.00000 0.00000 0.00000 2.08747 A71 2.10189 -0.00000 0.00000 -0.00000 -0.00000 2.10189 A72 2.07048 0.00000 0.00000 0.00000 0.00000 2.07048 A73 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A74 2.13573 -0.00000 0.00000 -0.00000 -0.00000 2.13573 A75 2.06327 0.00000 0.00000 0.00000 0.00000 2.06327 A76 2.10042 -0.00000 0.00000 -0.00000 -0.00000 2.10042 A77 2.11950 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-3.13811 -0.00000 0.00000 -0.00000 -0.00000 -3.13811 D30 0.94448 0.00000 0.00000 -0.00002 -0.00002 0.94446 D31 3.06677 0.00000 0.00000 -0.00002 -0.00002 3.06675 D32 -1.10332 -0.00000 0.00000 -0.00002 -0.00002 -1.10334 D33 3.06534 0.00000 0.00000 -0.00001 -0.00001 3.06533 D34 -1.09555 0.00000 0.00000 -0.00002 -0.00002 -1.09557 D35 1.01754 -0.00000 0.00000 -0.00002 -0.00002 1.01752 D36 -1.11964 0.00000 0.00000 -0.00001 -0.00001 -1.11965 D37 1.00266 -0.00000 0.00000 -0.00002 -0.00002 1.00264 D38 3.11575 -0.00000 0.00000 -0.00002 -0.00002 3.11573 D39 -1.04046 -0.00000 0.00000 -0.00000 -0.00000 -1.04046 D40 1.07889 -0.00000 0.00000 -0.00000 -0.00000 1.07889 D41 -3.13813 -0.00000 0.00000 -0.00000 -0.00000 -3.13813 D42 3.12862 -0.00000 0.00000 -0.00000 -0.00000 3.12861 D43 -1.03522 -0.00000 0.00000 -0.00000 -0.00000 -1.03522 D44 1.03095 -0.00000 0.00000 -0.00000 -0.00000 1.03095 D45 1.03260 0.00000 0.00000 -0.00000 -0.00000 1.03260 D46 -3.13124 0.00000 0.00000 0.00000 0.00000 -3.13124 D47 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0.00000 0.00000 -0.00000 -0.00000 0.03241 D103 0.00100 -0.00000 0.00000 -0.00000 -0.00000 0.00100 D104 3.13693 -0.00000 0.00000 0.00000 0.00000 3.13693 D105 -0.02773 0.00000 0.00000 0.00000 0.00000 -0.02773 D106 3.10240 0.00000 0.00000 0.00000 0.00000 3.10241 D107 -3.13141 0.00000 0.00000 -0.00000 -0.00000 -3.13141 D108 -0.00128 0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.13922 0.00000 0.00000 0.00000 0.00000 3.13922 D110 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D111 0.00334 0.00000 0.00000 -0.00000 -0.00000 0.00334 D112 -3.13584 -0.00000 0.00000 -0.00000 -0.00000 -3.13584 D113 -3.14004 0.00000 0.00000 -0.00000 -0.00000 -3.14004 D114 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D115 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 D116 3.14016 -0.00000 0.00000 -0.00000 -0.00000 3.14016 D117 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D120 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D121 3.13079 -0.00000 0.00000 0.00000 0.00000 3.13079 D122 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000154 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.554158D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995439 7.984304 6.706314 2 9 0 -2.014304 10.796739 2.824213 3 9 0 2.463721 9.476348 0.054262 4 8 0 1.049216 8.394201 4.507366 5 7 0 1.083039 11.160034 5.095515 6 7 0 2.108683 10.875577 5.924572 7 7 0 2.700881 12.490030 4.453943 8 7 0 -0.529428 7.361503 6.476603 9 7 0 3.814986 4.264231 11.912593 10 6 0 3.051101 11.699982 5.501693 11 6 0 1.454089 12.114983 4.224473 12 6 0 -0.144470 10.404113 5.144602 13 6 0 -0.084090 9.167665 4.204838 14 6 0 -1.387652 8.322021 4.372603 15 6 0 -1.376626 7.099756 3.447387 16 6 0 -1.519680 7.874243 5.800089 17 6 0 -2.201413 7.296724 8.061959 18 6 0 -0.888166 7.035725 7.764633 19 6 0 3.016087 4.736455 11.211059 20 6 0 0.111765 6.450627 8.664182 21 6 0 -0.089862 6.417291 10.052422 22 6 0 0.857263 5.852836 10.892009 23 6 0 2.034530 5.316022 10.349378 24 6 0 2.251860 5.351049 8.964599 25 6 0 1.295156 5.914813 8.134203 26 6 0 0.062854 9.644521 2.768855 27 6 0 1.203642 9.323506 2.033379 28 6 0 1.350558 9.800487 0.738759 29 6 0 0.394164 10.599679 0.128420 30 6 0 -0.749354 10.926285 0.851616 31 6 0 -0.894021 10.448222 2.145028 32 1 0 4.024356 11.736128 5.972301 33 1 0 0.792822 12.501725 3.462246 34 1 0 0.850016 7.941972 5.352325 35 1 0 -2.242498 8.956746 4.125402 36 1 0 -2.739546 7.104417 8.979628 37 1 0 -0.985689 6.851843 10.484654 38 1 0 0.697475 5.832388 11.965092 39 1 0 3.163832 4.934669 8.549074 40 1 0 1.454574 5.937074 7.061518 41 1 0 1.972601 8.706127 2.481030 42 1 0 0.543370 10.955650 -0.885237 43 1 0 -1.529833 11.547837 0.425533 44 1 0 -0.974923 11.057098 4.874111 45 1 0 -0.276435 10.078957 6.177748 46 1 0 -0.498369 6.482905 3.651089 47 1 0 -2.273728 6.494760 3.601391 48 1 0 -1.346473 7.412748 2.400484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893171 0.000000 3 F 8.733751 5.428514 0.000000 4 O 4.621971 4.241503 4.796040 0.000000 5 N 5.414233 3.858022 5.491385 2.827878 0.000000 6 N 5.917993 5.159212 6.045199 3.047650 1.349147 7 N 7.604130 5.268417 5.338138 4.416635 2.190415 8 N 2.553793 5.229307 7.394455 2.726990 4.351585 9 N 9.344848 12.619546 13.023520 8.918718 10.074134 10 C 7.198474 5.800265 5.913042 3.990542 2.080815 11 C 6.558990 3.965885 5.037103 3.753421 1.344738 12 C 4.052462 3.005767 5.794390 2.422953 1.442429 13 C 4.016675 2.878496 4.879949 1.405045 2.474880 14 C 2.853986 2.985705 5.900306 2.441658 3.831609 15 C 3.744807 3.802981 5.648871 2.946837 5.025150 16 C 1.735287 4.200176 7.172779 2.922450 4.250529 17 C 1.714940 6.302309 9.520369 4.940260 5.874740 18 C 2.541740 6.310401 8.754519 4.026002 5.293370 19 C 8.184113 11.505263 12.134489 7.885886 9.077385 20 C 3.979965 7.583804 9.424298 4.683525 5.988093 21 C 4.700463 8.667759 10.762983 5.996109 6.959902 22 C 6.075073 9.888246 11.539814 6.874522 7.862358 23 C 6.759603 10.151819 11.112242 6.676462 7.915863 24 C 6.290313 9.249867 9.821256 5.529381 7.076740 25 C 4.973014 7.936102 8.907048 4.400204 6.065555 26 C 5.254813 2.375975 3.627872 2.357674 2.958192 27 C 6.423555 3.626432 2.351183 2.647275 3.572682 28 C 7.602494 4.082149 1.346378 4.033714 4.571790 29 C 7.848458 3.620339 2.355936 4.946554 5.045848 30 C 6.926589 2.346917 3.614131 4.796958 4.628497 31 C 5.593941 1.355652 4.073115 3.684536 3.622267 32 H 7.993277 6.874469 6.524214 4.708075 3.122816 33 H 6.729189 3.345746 4.853778 4.246147 2.133525 34 H 4.077082 4.769211 5.746984 0.978850 3.236692 35 H 2.858963 2.265113 6.244410 3.361210 4.105459 36 H 2.451049 7.214454 10.600103 6.001615 6.793122 37 H 4.426897 8.677707 11.295110 6.499821 7.202983 38 H 6.776659 10.749614 12.580379 7.893307 8.701928 39 H 7.115663 9.692832 9.658097 5.724978 7.417003 40 H 4.911205 7.321490 7.914952 3.567279 5.593078 41 H 6.561667 4.514848 2.592999 2.248549 3.694389 42 H 8.887278 4.508544 2.599758 5.991416 6.008528 43 H 7.368512 2.559790 4.514131 5.766998 5.365280 44 H 4.108712 2.313046 6.128130 3.364916 2.072395 45 H 3.472742 3.844684 6.735627 2.717707 2.046491 46 H 4.221843 4.646606 5.538216 2.604089 5.144196 47 H 3.518544 4.379307 6.626870 3.933271 5.938440 48 H 4.646066 3.475189 4.927553 3.337892 5.216116 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428667 6.389667 0.000000 9 N 9.081727 11.159590 7.616890 0.000000 10 C 1.321598 1.358164 5.709032 9.847515 0.000000 11 C 2.203397 1.322046 5.621566 11.239009 2.086615 12 C 2.430500 3.595007 3.343636 9.958974 3.466765 13 C 3.268440 4.342376 2.936232 9.932569 4.233661 14 C 4.599306 5.839093 2.466974 10.019209 5.691045 15 C 5.704441 6.833321 3.156328 10.327282 6.707237 16 C 4.710470 6.397714 1.304290 8.879952 5.968029 17 C 5.996127 8.001293 2.305012 7.760184 7.316594 18 C 5.206860 7.320613 1.376171 6.856120 6.511069 19 C 8.152248 10.289602 6.471216 1.163350 9.004932 20 C 5.574345 7.804102 2.454857 5.389467 6.796820 21 C 6.461351 8.718335 3.724411 4.831536 7.647327 22 C 7.174219 9.428678 4.867731 3.509043 8.249700 23 C 7.105847 9.309488 5.075063 2.592283 8.080125 24 C 6.307351 8.456517 4.238822 3.509303 7.275951 25 C 5.491218 7.665106 2.858261 4.832204 6.594061 26 C 3.957204 4.230322 4.394356 11.253175 4.541249 27 C 4.285955 4.257667 5.157056 11.402379 4.592379 28 C 5.350068 4.781172 6.511977 12.711338 5.402358 29 C 6.050709 5.254000 7.185975 13.809658 6.094427 30 C 5.822871 5.227445 6.663071 13.695305 6.055186 31 C 4.846010 4.735334 5.331351 12.482861 5.328986 32 H 2.100625 2.150666 6.334715 9.547782 1.081667 33 H 3.230928 2.150416 6.103816 12.181878 3.146738 34 H 3.243108 4.991756 1.871847 8.084179 4.357721 35 H 5.084457 6.085148 3.317764 10.924887 6.118963 36 H 6.860054 8.892968 3.349007 7.722100 8.169874 37 H 6.823483 9.041539 4.066005 5.637484 8.039280 38 H 7.994570 10.234998 5.828121 3.490093 9.041225 39 H 6.579950 8.606271 4.881068 3.490952 7.420829 40 H 5.109728 7.161980 2.511452 5.648263 6.180054 41 H 4.072224 4.329053 4.902322 10.586746 4.387566 42 H 6.987855 5.959532 8.262292 14.807532 6.901857 43 H 6.627983 5.917327 7.425742 14.614053 6.839262 44 H 3.262675 3.967539 4.052638 10.891580 4.125049 45 H 2.527349 4.201093 2.745520 9.134507 3.762615 46 H 5.591155 6.853125 2.959126 9.580187 6.575817 47 H 6.617723 7.836890 3.472847 10.541526 7.685004 48 H 6.028970 6.810033 4.157515 11.270938 6.880155 11 12 13 14 15 11 C 0.000000 12 C 2.515771 0.000000 13 C 3.324615 1.554222 0.000000 14 C 4.741729 2.544915 1.562860 0.000000 15 C 5.811137 3.913761 2.553552 1.532997 0.000000 16 C 5.413848 2.953153 2.505731 1.501884 2.481028 17 C 7.162724 4.732637 4.781302 3.914689 4.691838 18 C 6.619498 4.331708 4.226564 3.661955 4.345263 19 C 10.280803 8.883321 8.850641 8.888965 9.227986 20 C 7.321050 5.299354 5.225552 4.916097 5.463663 21 C 8.295328 6.323325 6.462107 6.129649 6.763727 22 C 9.166609 7.399344 7.522798 7.323877 7.871942 23 C 9.169365 7.597790 7.555069 7.514600 7.902858 24 C 8.297954 6.772609 6.532881 6.569563 6.831070 25 C 7.331668 5.582478 5.284247 5.209774 5.523473 26 C 3.187090 2.502825 1.520208 2.534755 3.001389 27 C 3.557522 3.558767 2.529382 3.631769 3.688125 28 C 4.185429 4.691580 3.804259 4.784191 4.697675 29 C 4.494134 5.048807 4.347020 5.135726 5.138162 30 C 4.200515 4.366723 3.844401 4.425716 4.666243 31 C 3.551874 3.092121 2.557075 3.118732 3.625089 32 H 3.131246 4.454038 5.157543 6.595831 7.552598 33 H 1.080664 2.847597 3.526524 4.801368 5.821339 34 H 4.364743 2.663511 1.921354 2.472135 3.048942 35 H 4.863027 2.745061 2.170143 1.093044 2.158205 36 H 8.081080 5.685934 5.840124 4.953267 5.697654 37 H 8.534813 6.468573 6.753665 6.299219 7.052476 38 H 9.998033 8.254007 8.482715 8.257840 8.857732 39 H 8.554666 7.242245 6.880380 7.045074 7.164535 40 H 6.798190 5.117221 4.578736 4.582193 4.735975 41 H 3.863774 3.802599 2.722960 3.875163 3.838176 42 H 5.318139 6.093954 5.431341 6.189485 6.109495 43 H 4.863887 5.049450 4.694523 5.099555 5.379637 44 H 2.727866 1.090508 2.193506 2.811139 4.225810 45 H 3.309894 1.091115 2.181702 2.753212 4.188189 46 H 5.988420 4.210903 2.772400 2.166508 1.092399 47 H 6.772870 4.711506 3.507575 2.172276 1.092945 48 H 5.768977 4.233587 2.815855 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726415 6.610153 5.692775 0.000000 20 C 3.590448 2.535615 1.466761 4.226117 0.000000 21 C 4.716929 3.032160 2.500745 3.716796 1.403202 22 C 5.971900 4.410158 3.771767 2.451249 2.424116 23 C 6.314502 5.205639 4.263852 1.428932 2.797185 24 C 5.532192 4.942879 3.760028 2.451194 2.424733 25 C 4.148584 3.760438 2.481919 3.717146 1.402993 26 C 3.850543 6.217395 5.715598 10.202035 6.705089 27 C 4.868774 7.214293 6.515894 10.419012 7.308432 28 C 6.129091 8.515550 7.875196 11.751063 8.693014 29 C 6.577130 8.977058 8.523960 12.809246 9.494925 30 C 5.864789 8.201904 7.933822 12.641622 9.044845 31 C 4.514011 6.830174 6.574582 11.406408 7.713088 32 H 6.758709 7.926864 7.031295 8.800944 7.105709 33 H 5.676863 7.564049 7.156355 11.193142 8.008730 34 H 2.412579 4.131547 3.108342 7.020824 3.706416 35 H 2.121051 4.272452 4.332268 9.781110 5.694182 36 H 3.491442 1.081058 2.215522 6.611645 2.942264 37 H 4.824478 2.746881 2.727973 4.584402 2.163215 38 H 6.862376 5.077626 4.648240 2.673125 3.409001 39 H 6.175216 5.882383 4.631249 2.673440 3.409764 40 H 3.766963 4.026881 2.681387 4.593311 2.152999 41 H 4.889194 7.110244 6.236240 9.646790 6.839689 42 H 7.644922 10.048576 9.603924 13.824366 10.567540 43 H 6.510089 8.765727 8.639056 13.542079 9.826073 44 H 3.359281 5.080066 4.953190 9.799776 6.063423 45 H 2.559111 3.872546 3.486213 8.044704 4.415635 46 H 2.756284 4.797753 4.168789 8.517901 5.050188 47 H 2.702931 4.532664 4.420974 9.432965 5.596818 48 H 3.435156 5.726839 5.396878 10.189245 6.502772 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411227 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967979 8.999644 8.949175 7.849388 6.649530 27 C 8.626952 9.520549 9.268557 8.057356 6.989107 28 C 10.013249 10.904851 10.627429 9.395440 8.354288 29 C 10.780189 11.772928 11.622213 10.444004 9.319459 30 C 10.267462 11.363564 11.376843 10.291309 9.073640 31 C 8.911900 10.034652 10.110749 9.076579 7.823970 32 H 7.865379 8.297417 8.020971 7.270819 6.783071 33 H 9.012762 9.970620 10.030392 9.139849 8.091164 34 H 5.029805 5.920527 5.767948 4.661177 3.470788 35 H 6.797959 8.064103 8.383658 7.524502 6.151328 36 H 2.940043 4.261536 5.278861 5.290431 4.290539 37 H 1.085433 2.135515 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144949 1.084694 41 H 8.174258 8.951526 8.567820 7.305559 6.341035 42 H 11.858755 12.839033 12.658813 11.460792 10.359803 43 H 11.003318 12.152300 12.248384 11.207900 9.956662 44 H 7.008998 8.164334 8.485006 7.726786 6.498043 45 H 5.334389 6.431923 6.740076 6.042511 4.861864 46 H 6.414690 7.393622 7.255637 6.089191 4.861869 47 H 6.811099 7.960420 8.092332 7.110065 5.798246 48 H 7.818067 8.910431 8.888890 7.764420 6.488262 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396676 2.382780 2.726772 2.397722 1.386502 32 H 5.507302 5.412234 6.187557 6.972858 7.047380 33 H 3.029398 3.508775 3.876227 3.858899 3.416973 34 H 3.192587 3.612353 4.998961 5.878809 5.632095 35 H 2.761865 4.048080 5.009121 5.062320 4.101979 36 H 7.271814 8.289961 9.586953 10.019026 9.199571 37 H 8.272366 9.073386 10.446771 11.099633 10.461947 38 H 9.975263 10.539594 11.924885 12.764242 12.310583 39 H 8.075252 8.096822 9.378975 10.520020 10.510154 40 H 5.840291 6.067378 7.410403 8.422126 8.265132 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383489 2.165420 1.084906 44 H 2.739427 3.977593 4.907960 4.960365 4.030937 45 H 3.453173 4.465101 5.683947 6.108619 5.413806 46 H 3.330034 3.685491 4.786079 5.491233 5.257725 47 H 4.009205 4.748954 5.679607 6.002461 5.433543 48 H 2.665091 3.207623 3.966939 4.283529 3.885934 31 32 33 34 35 31 C 0.000000 32 H 6.363737 0.000000 33 H 2.966037 4.162851 0.000000 34 H 4.428285 4.985622 4.936296 0.000000 35 H 2.822192 7.099961 4.713790 3.478325 0.000000 36 H 7.829352 8.731959 8.488230 5.171439 5.219358 37 H 9.082494 8.325750 9.186865 5.558686 6.815444 38 H 10.966879 9.046315 10.806829 6.942788 8.936767 39 H 9.374286 7.323940 9.421138 4.961534 8.060669 40 H 7.073770 6.435775 7.515805 2.703044 5.604243 41 H 3.371248 5.057625 4.094048 3.176234 4.531426 42 H 3.392061 7.729957 4.620950 6.934224 6.071505 43 H 2.137773 7.851822 3.940336 6.552803 4.572819 44 H 2.797351 5.163321 2.684256 3.641855 2.564915 45 H 4.096413 4.613591 3.793028 2.552827 3.055631 46 H 4.260105 7.310227 6.158655 2.615573 3.063796 47 H 4.433333 8.529889 6.745866 3.862378 2.517328 48 H 3.079621 7.765004 5.621530 3.717258 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324846 0.000000 38 H 4.726962 2.462525 0.000000 39 H 6.304209 4.963924 4.307898 0.000000 40 H 4.757360 4.302272 4.962781 2.477741 0.000000 41 H 8.185449 8.732001 9.991584 7.243209 5.377441 42 H 11.087159 12.184156 13.834830 11.494575 9.442845 43 H 9.714933 11.114601 13.068614 11.478519 9.188234 44 H 5.965975 7.011596 8.965296 8.253411 6.074690 45 H 4.771303 5.428328 7.243978 6.627392 4.575221 46 H 5.813990 6.860846 8.424717 6.308645 3.967738 47 H 5.432689 7.011837 8.900465 7.515351 5.117004 48 H 6.732077 8.111632 9.907421 8.018035 5.634600 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465624 5.956979 4.509833 0.000000 45 H 4.539664 7.164246 6.067667 1.773165 0.000000 46 H 3.523840 6.455147 6.092755 4.758795 4.400551 47 H 4.916977 6.925706 6.014403 4.911379 4.844921 48 H 3.563084 5.188412 4.586176 4.420200 4.745669 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327057 0.0737501 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8659263399 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8115199011 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= -0.000025 -0.000001 0.000004 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 226. 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 3.22D-15 for 220. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2580 479. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000241 -0.000003050 -0.000001864 2 9 -0.000000581 -0.000001541 -0.000001111 3 9 0.000002192 0.000002619 0.000001248 4 8 0.000000592 0.000000988 0.000000044 5 7 -0.000002166 0.000000981 0.000000796 6 7 -0.000002035 0.000001192 0.000001207 7 7 -0.000002916 0.000002238 0.000001773 8 7 0.000000274 -0.000000953 -0.000000648 9 7 0.000000087 0.000001984 0.000001205 10 6 -0.000002771 0.000002301 0.000002123 11 6 -0.000002391 0.000000942 0.000001166 12 6 -0.000001401 -0.000000439 0.000000070 13 6 0.000000156 -0.000000073 -0.000000154 14 6 0.000000713 -0.000001307 -0.000000921 15 6 0.000002279 -0.000001024 -0.000001023 16 6 0.000000355 -0.000001717 -0.000001164 17 6 -0.000000424 -0.000002534 -0.000001648 18 6 0.000000096 -0.000001363 -0.000000766 19 6 0.000000183 0.000001397 0.000000901 20 6 0.000000024 -0.000000660 -0.000000383 21 6 -0.000000723 -0.000001014 -0.000000656 22 6 -0.000000526 -0.000000460 -0.000000147 23 6 -0.000000024 0.000000729 0.000000497 24 6 0.000000768 0.000001092 0.000000566 25 6 0.000000747 0.000000377 0.000000107 26 6 0.000000659 0.000000116 0.000000140 27 6 0.000001223 0.000001215 0.000000586 28 6 0.000001276 0.000001626 0.000000869 29 6 0.000001188 0.000000844 0.000000313 30 6 0.000000504 -0.000000237 -0.000000206 31 6 0.000000095 -0.000000445 -0.000000422 32 1 -0.000002961 0.000003067 0.000002464 33 1 -0.000002255 0.000000691 0.000000896 34 1 0.000000610 0.000000345 0.000000293 35 1 0.000000342 -0.000002043 -0.000001306 36 1 -0.000000644 -0.000003154 -0.000001858 37 1 -0.000001291 -0.000001865 -0.000000969 38 1 -0.000001222 -0.000000672 -0.000000210 39 1 0.000001377 0.000001925 0.000001000 40 1 0.000001319 0.000000724 0.000000202 41 1 0.000001467 0.000001815 0.000000949 42 1 0.000001352 0.000001134 0.000000518 43 1 0.000000135 -0.000000818 -0.000000542 44 1 -0.000001815 -0.000001074 -0.000000298 45 1 -0.000001685 -0.000000533 -0.000000051 46 1 0.000002734 -0.000000445 -0.000000761 47 1 0.000002725 -0.000001956 -0.000001734 48 1 0.000002603 -0.000000963 -0.000001090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003154 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000617 RMS 0.000000085 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= -6.14D-11 DEPred=-1.55D-11 R= 3.95D+00 Trust test= 3.95D+00 RLast= 8.59D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-8.70135484D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.39759525D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002376 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 0.00000 0.00000 0.00000 0.00000 3.27922 R2 3.24077 0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R4 2.54428 0.00000 0.00000 0.00000 0.00000 2.54429 R5 2.65515 -0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.84976 0.00000 0.00000 0.00000 0.00000 1.84976 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54119 -0.00000 0.00000 -0.00000 -0.00000 2.54119 R9 2.72580 -0.00000 0.00000 -0.00000 -0.00000 2.72580 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49830 -0.00000 0.00000 -0.00000 -0.00000 2.49830 R13 2.46475 -0.00000 0.00000 -0.00000 -0.00000 2.46475 R14 2.60059 0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06076 -0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70029 0.00000 0.00000 0.00000 0.00000 2.70029 R33 2.65167 -0.00000 0.00000 -0.00000 -0.00000 2.65167 R34 2.65127 -0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65140 -0.00000 0.00000 -0.00000 -0.00000 2.65140 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64971 -0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 -0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 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 1.56443 0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85047 0.00000 0.00000 0.00000 0.00000 1.85047 A3 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11243 0.00000 0.00000 0.00000 0.00000 2.11243 A5 2.25108 -0.00000 0.00000 -0.00000 -0.00000 2.25108 A6 1.78642 -0.00000 0.00000 -0.00000 -0.00000 1.78642 A7 1.78448 -0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96125 0.00000 0.00000 0.00000 0.00000 1.96125 A9 2.01067 -0.00000 0.00000 0.00000 0.00000 2.01067 A10 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15103 -0.00000 0.00000 -0.00000 -0.00000 2.15103 A12 1.92756 0.00000 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 1.94258 -0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90267 0.00000 0.00000 -0.00000 -0.00000 1.90267 A17 1.86640 0.00000 0.00000 0.00000 0.00000 1.86640 A18 1.93475 0.00000 0.00000 -0.00000 -0.00000 1.93474 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89779 -0.00000 0.00000 -0.00000 -0.00000 1.89779 A21 1.91674 -0.00000 0.00000 0.00000 0.00000 1.91674 A22 1.93029 0.00000 0.00000 -0.00000 -0.00000 1.93029 A23 1.87349 -0.00000 0.00000 -0.00000 -0.00000 1.87349 A24 1.91044 -0.00000 0.00000 0.00000 0.00000 1.91044 A25 1.90219 0.00000 0.00000 -0.00000 -0.00000 1.90219 A26 1.93023 0.00000 0.00000 0.00000 0.00000 1.93024 A27 1.93973 -0.00000 0.00000 -0.00000 -0.00000 1.93973 A28 1.91418 0.00000 0.00000 0.00000 0.00000 1.91418 A29 1.89003 0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91405 -0.00000 0.00000 -0.00000 -0.00000 1.91405 A31 1.90935 0.00000 0.00000 -0.00000 -0.00000 1.90935 A32 1.89582 -0.00000 0.00000 0.00000 0.00000 1.89582 A33 1.92139 -0.00000 0.00000 0.00000 0.00000 1.92139 A34 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A35 1.92829 -0.00000 0.00000 0.00000 0.00000 1.92829 A36 1.89764 -0.00000 0.00000 -0.00000 -0.00000 1.89764 A37 1.89452 -0.00000 0.00000 -0.00000 -0.00000 1.89452 A38 1.89240 -0.00000 0.00000 -0.00000 -0.00000 1.89240 A39 1.98203 -0.00000 0.00000 -0.00000 -0.00000 1.98203 A40 2.15581 -0.00000 0.00000 0.00000 0.00000 2.15582 A41 2.14534 0.00000 0.00000 -0.00000 -0.00000 2.14534 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10815 0.00000 0.00000 0.00000 0.00000 2.10815 A44 2.24822 -0.00000 0.00000 -0.00000 -0.00000 2.24822 A45 1.99045 -0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08372 0.00000 0.00000 -0.00000 -0.00000 2.08372 A47 2.20894 0.00000 0.00000 0.00000 0.00000 2.20895 A48 2.11562 0.00000 0.00000 0.00000 0.00000 2.11562 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07813 -0.00000 0.00000 0.00000 0.00000 2.07813 A51 2.10696 0.00000 0.00000 -0.00000 -0.00000 2.10696 A52 2.09791 -0.00000 0.00000 -0.00000 -0.00000 2.09791 A53 2.07814 0.00000 0.00000 0.00000 0.00000 2.07814 A54 2.08860 0.00000 0.00000 0.00000 0.00000 2.08860 A55 2.10152 -0.00000 0.00000 -0.00000 -0.00000 2.10152 A56 2.09302 -0.00000 0.00000 0.00000 0.00000 2.09302 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09348 -0.00000 0.00000 -0.00000 -0.00000 2.09348 A59 2.09722 -0.00000 0.00000 0.00000 0.00000 2.09722 A60 2.08824 0.00000 0.00000 0.00000 0.00000 2.08824 A61 2.09302 -0.00000 0.00000 -0.00000 -0.00000 2.09302 A62 2.10192 0.00000 0.00000 0.00000 0.00000 2.10192 A63 2.10717 -0.00000 0.00000 -0.00000 -0.00000 2.10717 A64 2.08254 -0.00000 0.00000 -0.00000 -0.00000 2.08254 A65 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A66 2.10013 -0.00000 0.00000 -0.00000 -0.00000 2.10013 A67 2.13671 0.00000 0.00000 0.00000 0.00000 2.13671 A68 2.04572 -0.00000 0.00000 -0.00000 -0.00000 2.04572 A69 2.09382 0.00000 0.00000 -0.00000 -0.00000 2.09382 A70 2.08747 -0.00000 0.00000 -0.00000 -0.00000 2.08747 A71 2.10189 0.00000 0.00000 0.00000 0.00000 2.10189 A72 2.07048 -0.00000 0.00000 -0.00000 -0.00000 2.07048 A73 2.07697 -0.00000 0.00000 -0.00000 -0.00000 2.07697 A74 2.13573 0.00000 0.00000 0.00000 0.00000 2.13573 A75 2.06327 -0.00000 0.00000 -0.00000 -0.00000 2.06327 A76 2.10042 0.00000 0.00000 0.00000 0.00000 2.10042 A77 2.11950 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-0.01004 D11 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D12 -3.05385 -0.00000 0.00000 0.00000 0.00000 -3.05385 D13 0.09595 0.00000 0.00000 0.00001 0.00001 0.09595 D14 -1.55453 0.00000 0.00000 0.00002 0.00002 -1.55450 D15 2.58921 0.00000 0.00000 0.00003 0.00003 2.58924 D16 0.54032 0.00000 0.00000 0.00003 0.00003 0.54035 D17 1.47963 0.00000 0.00000 0.00002 0.00002 1.47965 D18 -0.65982 0.00000 0.00000 0.00002 0.00002 -0.65980 D19 -2.70871 0.00000 0.00000 0.00002 0.00002 -2.70869 D20 -0.00449 -0.00000 0.00000 -0.00000 -0.00000 -0.00450 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D23 -3.13479 -0.00000 0.00000 -0.00000 -0.00000 -3.13479 D24 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D25 3.13966 -0.00000 0.00000 -0.00000 -0.00000 3.13966 D26 -0.00881 -0.00000 0.00000 -0.00000 -0.00000 -0.00881 D27 3.13451 -0.00000 0.00000 -0.00001 -0.00001 3.13451 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13811 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0.00000 0.00010 D121 3.13079 0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.682010D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995443 7.984299 6.706316 2 9 0 -2.014303 10.796735 2.824208 3 9 0 2.463746 9.476361 0.054288 4 8 0 1.049214 8.394194 4.507369 5 7 0 1.083033 11.160039 5.095507 6 7 0 2.108704 10.875575 5.924528 7 7 0 2.700845 12.490060 4.453912 8 7 0 -0.529433 7.361494 6.476605 9 7 0 3.814985 4.264225 11.912592 10 6 0 3.051102 11.699996 5.501638 11 6 0 1.454051 12.115006 4.224471 12 6 0 -0.144468 10.404107 5.144611 13 6 0 -0.084090 9.167660 4.204845 14 6 0 -1.387654 8.322018 4.372606 15 6 0 -1.376627 7.099755 3.447388 16 6 0 -1.519684 7.874235 5.800091 17 6 0 -2.201416 7.296719 8.061962 18 6 0 -0.888170 7.035719 7.764636 19 6 0 3.016085 4.736449 11.211059 20 6 0 0.111760 6.450621 8.664184 21 6 0 -0.089855 6.417305 10.052426 22 6 0 0.857270 5.852850 10.892013 23 6 0 2.034526 5.316015 10.349379 24 6 0 2.251846 5.351023 8.964598 25 6 0 1.295142 5.914786 8.134202 26 6 0 0.062859 9.644520 2.768863 27 6 0 1.203653 9.323510 2.033394 28 6 0 1.350577 9.800495 0.738777 29 6 0 0.394187 10.599687 0.128433 30 6 0 -0.749338 10.926288 0.851622 31 6 0 -0.894013 10.448221 2.145031 32 1 0 4.024370 11.736141 5.972218 33 1 0 0.792758 12.501756 3.462269 34 1 0 0.850015 7.941961 5.352327 35 1 0 -2.242499 8.956743 4.125405 36 1 0 -2.739547 7.104414 8.979632 37 1 0 -0.985673 6.851874 10.484659 38 1 0 0.697491 5.832418 11.965097 39 1 0 3.163809 4.934627 8.549071 40 1 0 1.454551 5.937033 7.061515 41 1 0 1.972610 8.706131 2.481050 42 1 0 0.543399 10.955661 -0.885222 43 1 0 -1.529815 11.547839 0.425535 44 1 0 -0.974930 11.057085 4.874130 45 1 0 -0.276418 10.078950 6.177759 46 1 0 -0.498370 6.482903 3.651090 47 1 0 -2.273728 6.494758 3.601388 48 1 0 -1.346472 7.412750 2.400485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893179 0.000000 3 F 8.733755 5.428514 0.000000 4 O 4.621973 4.241506 4.796032 0.000000 5 N 5.414240 3.858015 5.491360 2.827889 0.000000 6 N 5.918022 5.159204 6.045128 3.047640 1.349147 7 N 7.604137 5.268387 5.338098 4.416658 2.190415 8 N 2.553793 5.229314 7.394453 2.726992 4.351600 9 N 9.344848 12.619549 13.023501 8.918714 10.074148 10 C 7.198497 5.800245 5.912966 3.990546 2.080816 11 C 6.558986 3.965861 5.037098 3.753448 1.344738 12 C 4.052462 3.005779 5.794384 2.422953 1.442429 13 C 4.016675 2.878500 4.879948 1.405044 2.474880 14 C 2.853987 2.985708 5.900311 2.441658 3.831611 15 C 3.744810 3.802979 5.648880 2.946834 5.025150 16 C 1.735287 4.200183 7.172781 2.922452 4.250539 17 C 1.714940 6.302316 9.520369 4.940261 5.874751 18 C 2.541740 6.310408 8.754516 4.026003 5.293383 19 C 8.184113 11.505266 12.134471 7.885883 9.077400 20 C 3.979965 7.583810 9.424290 4.683525 5.988108 21 C 4.700464 8.667759 10.762968 5.996101 6.959902 22 C 6.075074 9.888246 11.539796 6.874515 7.862360 23 C 6.759603 10.151823 11.112228 6.676459 7.915878 24 C 6.290312 9.249876 9.821250 5.529386 7.076769 25 C 4.973013 7.936113 8.907046 4.400211 6.065586 26 C 5.254815 2.375976 3.627872 2.357671 2.958179 27 C 6.423558 3.626433 2.351183 2.647268 3.572664 28 C 7.602499 4.082148 1.346378 4.033707 4.571766 29 C 7.848465 3.620339 2.355936 4.946548 5.045823 30 C 6.926596 2.346916 3.614131 4.796955 4.628475 31 C 5.593947 1.355652 4.073115 3.684535 3.622251 32 H 7.993309 6.874447 6.524113 4.708073 3.122816 33 H 6.729170 3.345715 4.853819 4.246183 2.133525 34 H 4.077086 4.769218 5.746975 0.978850 3.236708 35 H 2.858964 2.265118 6.244417 3.361210 4.105457 36 H 2.451050 7.214463 10.600103 6.001615 6.793132 37 H 4.426899 8.677703 11.295091 6.499809 7.202971 38 H 6.776661 10.749611 12.580356 7.893296 8.701923 39 H 7.115661 9.692844 9.658094 5.724987 7.417041 40 H 4.911203 7.321504 7.914958 3.567296 5.593122 41 H 6.561667 4.514848 2.592999 2.248541 3.694375 42 H 8.887286 4.508543 2.599758 5.991410 6.008502 43 H 7.368521 2.559789 4.514131 5.766996 5.365259 44 H 4.108696 2.313063 6.128137 3.364916 2.072394 45 H 3.472755 3.844706 6.735615 2.717702 2.046492 46 H 4.221845 4.646604 5.538222 2.604085 5.144199 47 H 3.518549 4.379306 6.626881 3.933269 5.938442 48 H 4.646069 3.475183 4.927565 3.337888 5.216111 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428693 6.389693 0.000000 9 N 9.081753 11.159640 7.616889 0.000000 10 C 1.321598 1.358164 5.709063 9.847565 0.000000 11 C 2.203397 1.322046 5.621583 11.239038 2.086615 12 C 2.430501 3.595007 3.343635 9.958965 3.466766 13 C 3.268429 4.342377 2.936232 9.932564 4.233654 14 C 4.599308 5.839093 2.466973 10.019208 5.691046 15 C 5.704434 6.833319 3.156327 10.327281 6.707231 16 C 4.710491 6.397726 1.304289 8.879951 5.968049 17 C 5.996163 8.001311 2.305012 7.760184 7.316629 18 C 5.206894 7.320639 1.376171 6.856120 6.511107 19 C 8.152277 10.289650 6.471215 1.163350 9.004983 20 C 5.574380 7.804138 2.454857 5.389467 6.796864 21 C 6.461375 8.718355 3.724409 4.831537 7.647360 22 C 7.174242 9.428705 4.867729 3.509043 8.249737 23 C 7.105879 9.309535 5.075062 2.592283 8.080176 24 C 6.307391 8.456580 4.238823 3.509302 7.276013 25 C 5.491262 7.665165 2.858263 4.832204 6.594122 26 C 3.957170 4.230302 4.394356 11.253168 4.541215 27 C 4.285901 4.257643 5.157055 11.402367 4.592327 28 C 5.350006 4.781131 6.511976 12.711323 5.402290 29 C 6.050653 5.253946 7.185976 13.809647 6.094359 30 C 5.822830 5.227393 6.663073 13.695298 6.055131 31 C 4.845982 4.735298 5.331354 12.482857 5.328948 32 H 2.100625 2.150666 6.334751 9.547849 1.081667 33 H 3.230928 2.150416 6.103827 12.181902 3.146738 34 H 3.243115 4.991785 1.871850 8.084174 4.357741 35 H 5.084459 6.085138 3.317763 10.924885 6.118960 36 H 6.860092 8.892986 3.349006 7.722099 8.169911 37 H 6.823499 9.041542 4.066001 5.637485 8.039300 38 H 7.994587 10.235015 5.828119 3.490093 9.041254 39 H 6.579995 8.606348 4.881070 3.490951 7.420901 40 H 5.109779 7.162053 2.511454 5.648263 6.180124 41 H 4.072168 4.329045 4.902319 10.586730 4.387519 42 H 6.987795 5.959471 8.262294 14.807519 6.901781 43 H 6.627947 5.917270 7.425746 14.614048 6.839209 44 H 3.262680 3.967534 4.052626 10.891564 4.125050 45 H 2.527359 4.201095 2.745522 9.134490 3.762622 46 H 5.591146 6.853133 2.959125 9.580187 6.575815 47 H 6.617722 7.836889 3.472847 10.541528 7.685003 48 H 6.028953 6.810023 4.157514 11.270937 6.880137 11 12 13 14 15 11 C 0.000000 12 C 2.515770 0.000000 13 C 3.324622 1.554222 0.000000 14 C 4.741729 2.544916 1.562861 0.000000 15 C 5.811139 3.913760 2.553551 1.532996 0.000000 16 C 5.413854 2.953155 2.505732 1.501884 2.481028 17 C 7.162728 4.732634 4.781301 3.914689 4.691840 18 C 6.619511 4.331704 4.226563 3.661955 4.345264 19 C 10.280831 8.883312 8.850636 8.888963 9.227986 20 C 7.321069 5.299349 5.225549 4.916097 5.463664 21 C 8.295330 6.323308 6.462097 6.129646 6.763730 22 C 9.166617 7.399328 7.522789 7.323875 7.871944 23 C 9.169391 7.597783 7.555065 7.514598 7.902859 24 C 8.297997 6.772612 6.532884 6.569563 6.831067 25 C 7.331710 5.582484 5.284252 5.209775 5.523470 26 C 3.187085 2.502825 1.520208 2.534757 3.001391 27 C 3.557522 3.558762 2.529381 3.631772 3.688131 28 C 4.185419 4.691575 3.804258 4.784195 4.697682 29 C 4.494110 5.048806 4.347020 5.135732 5.138168 30 C 4.200486 4.366726 3.844402 4.425721 4.666246 31 C 3.551851 3.092126 2.557077 3.118736 3.625090 32 H 3.131246 4.454039 5.157533 6.595832 7.552589 33 H 1.080664 2.847596 3.526539 4.801367 5.821346 34 H 4.364771 2.663513 1.921355 2.472137 3.048940 35 H 4.863016 2.745064 2.170144 1.093044 2.158205 36 H 8.081081 5.685930 5.840123 4.953268 5.697658 37 H 8.534798 6.468547 6.753650 6.299214 7.052480 38 H 9.998030 8.253985 8.482702 8.257836 8.857736 39 H 8.554724 7.242255 6.880387 7.045076 7.164532 40 H 6.798248 5.117239 4.578748 4.582196 4.735969 41 H 3.863787 3.802591 2.722957 3.875165 3.838182 42 H 5.318113 6.093952 5.431341 6.189491 6.109502 43 H 4.863851 5.049454 4.694524 5.099560 5.379639 44 H 2.727857 1.090508 2.193505 2.811131 4.225803 45 H 3.309892 1.091115 2.181703 2.753222 4.188196 46 H 5.988430 4.210901 2.772398 2.166508 1.092399 47 H 6.772870 4.711507 3.507575 2.172276 1.092945 48 H 5.768974 4.233586 2.815853 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726415 6.610153 5.692775 0.000000 20 C 3.590448 2.535615 1.466761 4.226117 0.000000 21 C 4.716928 3.032162 2.500745 3.716796 1.403202 22 C 5.971899 4.410160 3.771767 2.451249 2.424116 23 C 6.314501 5.205639 4.263852 1.428932 2.797185 24 C 5.532192 4.942877 3.760028 2.451194 2.424733 25 C 4.148585 3.760436 2.481918 3.717146 1.402993 26 C 3.850545 6.217395 5.715597 10.202028 6.705087 27 C 4.868775 7.214292 6.515891 10.419001 7.308426 28 C 6.129093 8.515550 7.875194 11.751050 8.693009 29 C 6.577135 8.977062 8.523961 12.809236 9.494923 30 C 5.864794 8.201908 7.933824 12.641616 9.044844 31 C 4.514015 6.830178 6.574585 11.406405 7.713089 32 H 6.758734 7.926911 7.031343 8.801011 7.105766 33 H 5.676861 7.564037 7.156357 11.193164 8.008740 34 H 2.412583 4.131549 3.108343 7.020820 3.706415 35 H 2.121051 4.272452 4.332268 9.781109 5.694181 36 H 3.491443 1.081058 2.215521 6.611643 2.942263 37 H 4.824476 2.746886 2.727972 4.584403 2.163214 38 H 6.862375 5.077629 4.648240 2.673125 3.409001 39 H 6.175217 5.882381 4.631248 2.673439 3.409764 40 H 3.766964 4.026877 2.681386 4.593311 2.152999 41 H 4.889193 7.110240 6.236235 9.646776 6.839681 42 H 7.644927 10.048580 9.603925 13.824355 10.567537 43 H 6.510094 8.765734 8.639059 13.542075 9.826075 44 H 3.359269 5.080047 4.953174 9.799760 6.063407 45 H 2.559122 3.872550 3.486212 8.044688 4.415627 46 H 2.756283 4.797755 4.168790 8.517901 5.050189 47 H 2.702931 4.532669 4.420977 9.432967 5.596821 48 H 3.435155 5.726841 5.396879 10.189244 6.502772 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411227 1.403059 0.000000 24 C 2.793545 2.431378 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967969 8.999634 8.949171 7.849389 6.649533 27 C 8.626938 9.520535 9.268548 8.057354 6.989107 28 C 10.013235 10.904837 10.627419 9.395436 8.354287 29 C 10.780179 11.772917 11.622205 10.444002 9.319461 30 C 10.267456 11.363557 11.376839 10.291310 9.073644 31 C 8.911894 10.034646 10.110747 9.076583 7.823976 32 H 7.865429 8.297471 8.021037 7.270895 6.783143 33 H 9.012753 9.970617 10.030411 9.139888 8.091200 34 H 5.029798 5.920520 5.767945 4.661180 3.470793 35 H 6.797955 8.064100 8.383657 7.524503 6.151330 36 H 2.940046 4.261538 5.278859 5.290427 4.290534 37 H 1.085433 2.135516 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144950 1.084695 41 H 8.174242 8.951508 8.567808 7.305554 6.341033 42 H 11.858745 12.839021 12.658804 11.460790 10.359804 43 H 11.003313 12.152294 12.248382 11.207903 9.956667 44 H 7.008970 8.164308 8.484990 7.726781 6.498040 45 H 5.334369 6.431902 6.740061 6.042507 4.861864 46 H 6.414694 7.393626 7.255638 6.089188 4.861866 47 H 6.811108 7.960428 8.092334 7.110061 5.798241 48 H 7.818068 8.910432 8.888889 7.764417 6.488260 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789203 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507261 5.412168 6.187471 6.972774 7.047315 33 H 3.029416 3.508813 3.876259 3.858911 3.416964 34 H 3.192586 3.612347 4.998955 5.878805 5.632094 35 H 2.761869 4.048085 5.009128 5.062328 4.101987 36 H 7.271814 8.289960 9.586953 10.019030 9.199577 37 H 8.272352 9.073368 10.446753 11.099619 10.461936 38 H 9.975250 10.539575 11.924866 12.764226 12.310571 39 H 8.075258 8.096824 9.378976 10.520022 10.510160 40 H 5.840302 6.067387 7.410410 8.422135 8.265142 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383488 2.165421 1.084906 44 H 2.739433 3.977598 4.907968 4.960377 4.030952 45 H 3.453173 4.465093 5.683940 6.108619 5.413813 46 H 3.330034 3.685494 4.786083 5.491237 5.257725 47 H 4.009207 4.748960 5.679616 6.002469 5.433548 48 H 2.665092 3.207631 3.966948 4.283537 3.885936 31 32 33 34 35 31 C 0.000000 32 H 6.363693 0.000000 33 H 2.966028 4.162851 0.000000 34 H 4.428286 4.985639 4.936327 0.000000 35 H 2.822198 7.099959 4.713773 3.478328 0.000000 36 H 7.829356 8.732012 8.488215 5.171440 5.219358 37 H 9.082484 8.325787 9.186836 5.558676 6.815438 38 H 10.966869 9.046363 10.806814 6.942778 8.936763 39 H 9.374293 7.324024 9.421194 4.961540 8.060671 40 H 7.073782 6.435852 7.515859 2.703059 5.604246 41 H 3.371248 5.057562 4.094095 3.176225 4.531430 42 H 3.392062 7.729863 4.620960 6.934220 6.071514 43 H 2.137773 7.851759 3.940312 6.552803 4.572826 44 H 2.797364 5.163324 2.684241 3.641853 2.564908 45 H 4.096422 4.613601 3.793022 2.552824 3.055647 46 H 4.260104 7.310220 6.158673 2.615569 3.063796 47 H 4.433335 8.529887 6.745867 3.862377 2.517328 48 H 3.079620 7.764981 5.621537 3.717255 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324856 0.000000 38 H 4.726966 2.462525 0.000000 39 H 6.304203 4.963924 4.307898 0.000000 40 H 4.757353 4.302272 4.962781 2.477742 0.000000 41 H 8.185445 8.731980 9.991562 7.243210 5.377449 42 H 11.087163 12.184142 13.834814 11.494577 9.442852 43 H 9.714941 11.114593 13.068605 11.478525 9.188244 44 H 5.965956 7.011558 8.965263 8.253414 6.074698 45 H 4.771307 5.428301 7.243951 6.627393 4.575232 46 H 5.813993 6.860851 8.424722 6.308640 3.967730 47 H 5.432695 7.011850 8.900476 7.515344 5.116992 48 H 6.732080 8.111635 9.907423 8.018032 5.634596 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465626 5.956992 4.509849 0.000000 45 H 4.539649 7.164246 6.067678 1.773165 0.000000 46 H 3.523844 6.455150 6.092755 4.758789 4.400553 47 H 4.916983 6.925715 6.014406 4.911372 4.844932 48 H 3.563093 5.188420 4.586176 4.420197 4.745675 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327058 0.0737501 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8661178055 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8117113095 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= 0.000026 0.000001 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 116. 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 3326. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3421 1023. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000189 -0.000002976 -0.000001905 2 9 -0.000000416 -0.000001648 -0.000000721 3 9 0.000002027 0.000002640 0.000001346 4 8 0.000000658 0.000000500 0.000000730 5 7 -0.000001883 0.000000359 0.000000816 6 7 -0.000002493 0.000001694 0.000001428 7 7 -0.000002716 0.000002085 0.000001981 8 7 0.000000603 -0.000000829 -0.000000632 9 7 0.000000173 0.000001962 0.000001265 10 6 -0.000002663 0.000002302 0.000001766 11 6 -0.000002371 0.000001358 0.000001163 12 6 -0.000001452 -0.000000286 -0.000000022 13 6 0.000000101 -0.000000266 -0.000000107 14 6 0.000000809 -0.000001278 -0.000001002 15 6 0.000002317 -0.000001271 -0.000001266 16 6 0.000000381 -0.000001527 -0.000001036 17 6 -0.000000299 -0.000002571 -0.000001460 18 6 -0.000000062 -0.000001409 -0.000001009 19 6 0.000000019 0.000001409 0.000000844 20 6 0.000000031 -0.000000690 -0.000000490 21 6 -0.000000664 -0.000001104 -0.000000438 22 6 -0.000000823 -0.000000300 -0.000000099 23 6 0.000000198 0.000000666 0.000000357 24 6 0.000000833 0.000001095 0.000000549 25 6 0.000000786 0.000000442 0.000000140 26 6 0.000000333 0.000000248 -0.000000104 27 6 0.000001129 0.000001304 0.000000588 28 6 0.000001678 0.000001529 0.000000608 29 6 0.000001049 0.000000881 0.000000383 30 6 0.000000393 -0.000000199 -0.000000233 31 6 0.000000216 -0.000000638 -0.000000322 32 1 -0.000003047 0.000003037 0.000002496 33 1 -0.000002333 0.000000692 0.000000810 34 1 0.000000490 0.000000575 0.000000079 35 1 0.000000366 -0.000001920 -0.000001352 36 1 -0.000000755 -0.000003132 -0.000001898 37 1 -0.000001302 -0.000001904 -0.000000968 38 1 -0.000001241 -0.000000689 -0.000000215 39 1 0.000001375 0.000001940 0.000000967 40 1 0.000001341 0.000000690 0.000000222 41 1 0.000001441 0.000001875 0.000000871 42 1 0.000001380 0.000001149 0.000000444 43 1 0.000000178 -0.000000817 -0.000000554 44 1 -0.000001864 -0.000000970 -0.000000356 45 1 -0.000001731 -0.000000727 -0.000000140 46 1 0.000002685 -0.000000418 -0.000000758 47 1 0.000002727 -0.000001903 -0.000001700 48 1 0.000002590 -0.000000960 -0.000001065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003132 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 0.000000674 RMS 0.000000091 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= 2.18D-11 DEPred=-1.68D-11 R=-1.30D+00 Trust test=-1.30D+00 RLast= 8.89D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-9.94521518D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.39759559D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002438 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 -0.00000 0.00000 -0.00000 -0.00000 3.27922 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R4 2.54429 -0.00000 0.00000 -0.00000 -0.00000 2.54428 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.84976 -0.00000 0.00000 -0.00000 -0.00000 1.84976 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54119 0.00000 0.00000 0.00000 0.00000 2.54119 R9 2.72580 0.00000 0.00000 0.00000 0.00000 2.72580 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49830 0.00000 0.00000 0.00000 0.00000 2.49830 R13 2.46475 0.00000 0.00000 0.00000 0.00000 2.46475 R14 2.60059 -0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06076 0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 -0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70029 -0.00000 0.00000 -0.00000 -0.00000 2.70029 R33 2.65167 0.00000 0.00000 0.00000 0.00000 2.65167 R34 2.65127 0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65140 0.00000 0.00000 0.00000 0.00000 2.65140 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64971 0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 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 1.56443 -0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85047 -0.00000 0.00000 -0.00000 -0.00000 1.85047 A3 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11243 -0.00000 0.00000 -0.00000 -0.00000 2.11243 A5 2.25108 0.00000 0.00000 0.00000 0.00000 2.25108 A6 1.78642 0.00000 0.00000 0.00000 0.00000 1.78642 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96125 -0.00000 0.00000 -0.00000 -0.00000 1.96125 A9 2.01067 0.00000 0.00000 -0.00000 -0.00000 2.01067 A10 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A11 2.15103 0.00000 0.00000 0.00000 0.00000 2.15103 A12 1.92756 -0.00000 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 1.94258 0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90267 -0.00000 0.00000 0.00000 0.00000 1.90267 A17 1.86640 -0.00000 0.00000 -0.00000 -0.00000 1.86640 A18 1.93474 -0.00000 0.00000 0.00000 0.00000 1.93475 A19 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91787 A20 1.89779 0.00000 0.00000 0.00000 0.00000 1.89779 A21 1.91674 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000159 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.801407D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995439 7.984304 6.706313 2 9 0 -2.014304 10.796740 2.824215 3 9 0 2.463719 9.476348 0.054261 4 8 0 1.049216 8.394200 4.507365 5 7 0 1.083040 11.160033 5.095516 6 7 0 2.108684 10.875576 5.924572 7 7 0 2.700882 12.490029 4.453944 8 7 0 -0.529428 7.361503 6.476603 9 7 0 3.814986 4.264233 11.912594 10 6 0 3.051102 11.699981 5.501694 11 6 0 1.454090 12.114983 4.224474 12 6 0 -0.144469 10.404113 5.144601 13 6 0 -0.084089 9.167664 4.204838 14 6 0 -1.387652 8.322021 4.372603 15 6 0 -1.376626 7.099756 3.447387 16 6 0 -1.519680 7.874242 5.800089 17 6 0 -2.201413 7.296724 8.061958 18 6 0 -0.888166 7.035725 7.764633 19 6 0 3.016087 4.736456 11.211060 20 6 0 0.111764 6.450627 8.664182 21 6 0 -0.089863 6.417291 10.052422 22 6 0 0.857262 5.852836 10.892010 23 6 0 2.034530 5.316023 10.349379 24 6 0 2.251861 5.351051 8.964600 25 6 0 1.295157 5.914814 8.134203 26 6 0 0.062854 9.644521 2.768855 27 6 0 1.203641 9.323506 2.033378 28 6 0 1.350557 9.800487 0.738758 29 6 0 0.394163 10.599680 0.128420 30 6 0 -0.749355 10.926286 0.851617 31 6 0 -0.894021 10.448222 2.145028 32 1 0 4.024356 11.736125 5.972302 33 1 0 0.792823 12.501725 3.462247 34 1 0 0.850016 7.941971 5.352324 35 1 0 -2.242497 8.956746 4.125401 36 1 0 -2.739546 7.104417 8.979628 37 1 0 -0.985690 6.851842 10.484653 38 1 0 0.697474 5.832388 11.965092 39 1 0 3.163833 4.934672 8.549075 40 1 0 1.454575 5.937075 7.061519 41 1 0 1.972601 8.706126 2.481029 42 1 0 0.543368 10.955651 -0.885237 43 1 0 -1.529834 11.547838 0.425534 44 1 0 -0.974922 11.057098 4.874111 45 1 0 -0.276435 10.078956 6.177747 46 1 0 -0.498369 6.482904 3.651089 47 1 0 -2.273728 6.494760 3.601390 48 1 0 -1.346473 7.412748 2.400484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893170 0.000000 3 F 8.733751 5.428514 0.000000 4 O 4.621971 4.241503 4.796041 0.000000 5 N 5.414232 3.858021 5.491386 2.827878 0.000000 6 N 5.917993 5.159211 6.045200 3.047650 1.349147 7 N 7.604130 5.268417 5.338139 4.416635 2.190415 8 N 2.553793 5.229307 7.394456 2.726990 4.351584 9 N 9.344848 12.619545 13.023523 8.918718 10.074132 10 C 7.198473 5.800265 5.913044 3.990541 2.080815 11 C 6.558990 3.965885 5.037104 3.753421 1.344738 12 C 4.052462 3.005766 5.794391 2.422953 1.442429 13 C 4.016675 2.878495 4.879949 1.405045 2.474880 14 C 2.853986 2.985704 5.900306 2.441658 3.831609 15 C 3.744807 3.802982 5.648871 2.946837 5.025150 16 C 1.735287 4.200175 7.172779 2.922450 4.250529 17 C 1.714940 6.302308 9.520370 4.940260 5.874740 18 C 2.541740 6.310401 8.754520 4.026002 5.293369 19 C 8.184113 11.505262 12.134491 7.885886 9.077384 20 C 3.979965 7.583803 9.424299 4.683525 5.988092 21 C 4.700463 8.667758 10.762985 5.996109 6.959901 22 C 6.075073 9.888245 11.539816 6.874522 7.862357 23 C 6.759603 10.151818 11.112244 6.676462 7.915862 24 C 6.290313 9.249866 9.821258 5.529381 7.076738 25 C 4.973014 7.936102 8.907050 4.400204 6.065553 26 C 5.254813 2.375975 3.627872 2.357675 2.958193 27 C 6.423555 3.626432 2.351183 2.647276 3.572683 28 C 7.602494 4.082149 1.346378 4.033715 4.571791 29 C 7.848457 3.620339 2.355936 4.946554 5.045849 30 C 6.926588 2.346917 3.614131 4.796959 4.628497 31 C 5.593940 1.355652 4.073115 3.684537 3.622267 32 H 7.993276 6.874468 6.524216 4.708074 3.122816 33 H 6.729189 3.345746 4.853778 4.246147 2.133525 34 H 4.077082 4.769211 5.746985 0.978850 3.236692 35 H 2.858963 2.265113 6.244409 3.361209 4.105459 36 H 2.451049 7.214453 10.600104 6.001615 6.793122 37 H 4.426897 8.677706 11.295112 6.499822 7.202983 38 H 6.776659 10.749613 12.580381 7.893307 8.701928 39 H 7.115663 9.692831 9.658098 5.724977 7.417001 40 H 4.911206 7.321489 7.914954 3.567279 5.593075 41 H 6.561667 4.514848 2.592999 2.248550 3.694390 42 H 8.887277 4.508544 2.599758 5.991417 6.008529 43 H 7.368511 2.559790 4.514131 5.766999 5.365280 44 H 4.108712 2.313044 6.128130 3.364916 2.072396 45 H 3.472742 3.844682 6.735627 2.717707 2.046491 46 H 4.221842 4.646607 5.538217 2.604089 5.144196 47 H 3.518544 4.379308 6.626870 3.933271 5.938440 48 H 4.646066 3.475190 4.927552 3.337892 5.216116 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428666 6.389666 0.000000 9 N 9.081725 11.159588 7.616890 0.000000 10 C 1.321598 1.358164 5.709031 9.847513 0.000000 11 C 2.203397 1.322046 5.621566 11.239008 2.086615 12 C 2.430500 3.595007 3.343635 9.958973 3.466765 13 C 3.268440 4.342376 2.936232 9.932569 4.233661 14 C 4.599306 5.839093 2.466974 10.019210 5.691045 15 C 5.704441 6.833321 3.156328 10.327282 6.707236 16 C 4.710469 6.397713 1.304290 8.879952 5.968028 17 C 5.996127 8.001292 2.305012 7.760184 7.316593 18 C 5.206859 7.320612 1.376171 6.856120 6.511068 19 C 8.152246 10.289599 6.471216 1.163350 9.004930 20 C 5.574344 7.804101 2.454857 5.389467 6.796818 21 C 6.461351 8.718334 3.724411 4.831536 7.647326 22 C 7.174218 9.428677 4.867731 3.509043 8.249699 23 C 7.105845 9.309487 5.075063 2.592283 8.080123 24 C 6.307348 8.456515 4.238822 3.509303 7.275948 25 C 5.491216 7.665104 2.858261 4.832204 6.594058 26 C 3.957204 4.230323 4.394356 11.253175 4.541249 27 C 4.285956 4.257668 5.157057 11.402380 4.592380 28 C 5.350070 4.781174 6.511978 12.711339 5.402360 29 C 6.050709 5.254001 7.185975 13.809659 6.094429 30 C 5.822872 5.227446 6.663071 13.695305 6.055187 31 C 4.846011 4.735335 5.331351 12.482860 5.328986 32 H 2.100625 2.150666 6.334714 9.547779 1.081667 33 H 3.230928 2.150416 6.103816 12.181876 3.146738 34 H 3.243108 4.991755 1.871847 8.084179 4.357720 35 H 5.084457 6.085148 3.317764 10.924887 6.118963 36 H 6.860053 8.892968 3.349007 7.722100 8.169873 37 H 6.823483 9.041539 4.066005 5.637484 8.039280 38 H 7.994569 10.234998 5.828121 3.490093 9.041224 39 H 6.579947 8.606268 4.881068 3.490952 7.420826 40 H 5.109725 7.161978 2.511452 5.648263 6.180051 41 H 4.072226 4.329054 4.902323 10.586748 4.387567 42 H 6.987856 5.959533 8.262293 14.807533 6.901858 43 H 6.627984 5.917327 7.425742 14.614053 6.839263 44 H 3.262675 3.967539 4.052637 10.891579 4.125049 45 H 2.527349 4.201093 2.745519 9.134506 3.762615 46 H 5.591155 6.853125 2.959127 9.580188 6.575817 47 H 6.617723 7.836890 3.472848 10.541527 7.685004 48 H 6.028970 6.810034 4.157516 11.270938 6.880155 11 12 13 14 15 11 C 0.000000 12 C 2.515771 0.000000 13 C 3.324616 1.554222 0.000000 14 C 4.741729 2.544915 1.562860 0.000000 15 C 5.811138 3.913761 2.553552 1.532997 0.000000 16 C 5.413848 2.953153 2.505731 1.501884 2.481028 17 C 7.162724 4.732637 4.781303 3.914689 4.691838 18 C 6.619498 4.331707 4.226564 3.661955 4.345263 19 C 10.280801 8.883320 8.850641 8.888965 9.227987 20 C 7.321049 5.299353 5.225552 4.916097 5.463664 21 C 8.295328 6.323325 6.462107 6.129650 6.763727 22 C 9.166609 7.399343 7.522798 7.323877 7.871942 23 C 9.169364 7.597789 7.555069 7.514600 7.902859 24 C 8.297952 6.772608 6.532881 6.569563 6.831070 25 C 7.331667 5.582477 5.284247 5.209774 5.523473 26 C 3.187090 2.502825 1.520208 2.534755 3.001389 27 C 3.557523 3.558767 2.529383 3.631769 3.688125 28 C 4.185430 4.691580 3.804259 4.784190 4.697675 29 C 4.494135 5.048807 4.347020 5.135726 5.138162 30 C 4.200516 4.366723 3.844401 4.425716 4.666243 31 C 3.551874 3.092121 2.557075 3.118732 3.625089 32 H 3.131246 4.454038 5.157543 6.595830 7.552597 33 H 1.080664 2.847597 3.526525 4.801368 5.821340 34 H 4.364743 2.663511 1.921354 2.472135 3.048942 35 H 4.863027 2.745061 2.170143 1.093044 2.158205 36 H 8.081079 5.685933 5.840124 4.953267 5.697654 37 H 8.534813 6.468573 6.753666 6.299219 7.052476 38 H 9.998032 8.254007 8.482715 8.257840 8.857732 39 H 8.554663 7.242244 6.880380 7.045075 7.164536 40 H 6.798188 5.117220 4.578735 4.582193 4.735976 41 H 3.863775 3.802600 2.722960 3.875163 3.838176 42 H 5.318140 6.093953 5.431341 6.189485 6.109495 43 H 4.863887 5.049449 4.694522 5.099555 5.379638 44 H 2.727866 1.090508 2.193506 2.811139 4.225809 45 H 3.309894 1.091115 2.181702 2.753211 4.188189 46 H 5.988420 4.210903 2.772400 2.166508 1.092399 47 H 6.772870 4.711505 3.507575 2.172276 1.092945 48 H 5.768978 4.233587 2.815854 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726415 6.610153 5.692775 0.000000 20 C 3.590448 2.535615 1.466761 4.226117 0.000000 21 C 4.716929 3.032160 2.500745 3.716796 1.403202 22 C 5.971900 4.410158 3.771767 2.451249 2.424116 23 C 6.314502 5.205639 4.263852 1.428932 2.797185 24 C 5.532192 4.942879 3.760028 2.451194 2.424734 25 C 4.148585 3.760438 2.481919 3.717146 1.402993 26 C 3.850543 6.217395 5.715598 10.202035 6.705089 27 C 4.868774 7.214293 6.515895 10.419013 7.308432 28 C 6.129091 8.515550 7.875196 11.751065 8.693015 29 C 6.577130 8.977058 8.523960 12.809247 9.494926 30 C 5.864789 8.201903 7.933822 12.641622 9.044844 31 C 4.514010 6.830174 6.574582 11.406408 7.713088 32 H 6.758708 7.926863 7.031294 8.800941 7.105707 33 H 5.676863 7.564049 7.156354 11.193141 8.008729 34 H 2.412579 4.131547 3.108342 7.020824 3.706416 35 H 2.121051 4.272452 4.332268 9.781110 5.694182 36 H 3.491442 1.081058 2.215522 6.611645 2.942264 37 H 4.824478 2.746881 2.727973 4.584402 2.163215 38 H 6.862376 5.077625 4.648240 2.673125 3.409001 39 H 6.175216 5.882383 4.631249 2.673440 3.409764 40 H 3.766963 4.026881 2.681387 4.593311 2.152999 41 H 4.889194 7.110245 6.236241 9.646792 6.839690 42 H 7.644922 10.048576 9.603924 13.824367 10.567541 43 H 6.510088 8.765727 8.639055 13.542079 9.826073 44 H 3.359281 5.080066 4.953190 9.799775 6.063423 45 H 2.559111 3.872546 3.486213 8.044703 4.415634 46 H 2.756284 4.797753 4.168789 8.517902 5.050189 47 H 2.702931 4.532664 4.420974 9.432966 5.596818 48 H 3.435156 5.726838 5.396878 10.189246 6.502772 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411227 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967979 8.999644 8.949176 7.849388 6.649530 27 C 8.626953 9.520551 9.268558 8.057357 6.989108 28 C 10.013250 10.904853 10.627431 9.395441 8.354289 29 C 10.780189 11.772929 11.622213 10.444004 9.319460 30 C 10.267462 11.363564 11.376843 10.291309 9.073640 31 C 8.911899 10.034652 10.110749 9.076579 7.823970 32 H 7.865378 8.297415 8.020968 7.270816 6.783068 33 H 9.012762 9.970619 10.030391 9.139848 8.091162 34 H 5.029805 5.920528 5.767949 4.661177 3.470788 35 H 6.797959 8.064103 8.383658 7.524502 6.151328 36 H 2.940043 4.261536 5.278861 5.290431 4.290539 37 H 1.085433 2.135515 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144949 1.084694 41 H 8.174260 8.951527 8.567822 7.305560 6.341036 42 H 11.858756 12.839034 12.658814 11.460793 10.359803 43 H 11.003318 12.152299 12.248384 11.207900 9.956662 44 H 7.008998 8.164334 8.485005 7.726785 6.498042 45 H 5.334389 6.431923 6.740074 6.042509 4.861862 46 H 6.414690 7.393623 7.255638 6.089192 4.861870 47 H 6.811100 7.960420 8.092333 7.110066 5.798247 48 H 7.818067 8.910431 8.888890 7.764420 6.488263 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396676 2.382780 2.726772 2.397722 1.386502 32 H 5.507302 5.412235 6.187559 6.972860 7.047381 33 H 3.029399 3.508776 3.876228 3.858899 3.416973 34 H 3.192587 3.612353 4.998962 5.878809 5.632095 35 H 2.761865 4.048079 5.009121 5.062319 4.101978 36 H 7.271814 8.289962 9.586953 10.019026 9.199571 37 H 8.272367 9.073387 10.446772 11.099634 10.461947 38 H 9.975264 10.539595 11.924887 12.764243 12.310583 39 H 8.075252 8.096822 9.378976 10.520021 10.510155 40 H 5.840291 6.067378 7.410403 8.422127 8.265132 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383489 2.165420 1.084906 44 H 2.739427 3.977593 4.907960 4.960364 4.030937 45 H 3.453173 4.465101 5.683947 6.108619 5.413805 46 H 3.330034 3.685491 4.786079 5.491234 5.257725 47 H 4.009205 4.748954 5.679607 6.002461 5.433543 48 H 2.665091 3.207623 3.966938 4.283529 3.885934 31 32 33 34 35 31 C 0.000000 32 H 6.363737 0.000000 33 H 2.966038 4.162851 0.000000 34 H 4.428285 4.985621 4.936296 0.000000 35 H 2.822192 7.099961 4.713790 3.478325 0.000000 36 H 7.829351 8.731959 8.488230 5.171439 5.219358 37 H 9.082494 8.325750 9.186865 5.558687 6.815444 38 H 10.966879 9.046314 10.806828 6.942788 8.936767 39 H 9.374286 7.323936 9.421136 4.961534 8.060669 40 H 7.073770 6.435771 7.515803 2.703043 5.604243 41 H 3.371248 5.057626 4.094048 3.176235 4.531426 42 H 3.392061 7.729959 4.620951 6.934225 6.071504 43 H 2.137773 7.851822 3.940337 6.552803 4.572818 44 H 2.797350 5.163322 2.684256 3.641854 2.564915 45 H 4.096412 4.613591 3.793028 2.552826 3.055631 46 H 4.260106 7.310226 6.158655 2.615573 3.063796 47 H 4.433333 8.529889 6.745867 3.862378 2.517328 48 H 3.079622 7.765004 5.621531 3.717258 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324846 0.000000 38 H 4.726961 2.462525 0.000000 39 H 6.304209 4.963924 4.307898 0.000000 40 H 4.757361 4.302272 4.962781 2.477741 0.000000 41 H 8.185450 8.732002 9.991586 7.243210 5.377442 42 H 11.087158 12.184157 13.834831 11.494576 9.442845 43 H 9.714932 11.114601 13.068614 11.478519 9.188234 44 H 5.965974 7.011596 8.965296 8.253409 6.074689 45 H 4.771303 5.428329 7.243977 6.627391 4.575219 46 H 5.813990 6.860846 8.424718 6.308647 3.967739 47 H 5.432688 7.011837 8.900465 7.515353 5.117005 48 H 6.732077 8.111632 9.907421 8.018036 5.634601 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465625 5.956978 4.509832 0.000000 45 H 4.539665 7.164246 6.067667 1.773165 0.000000 46 H 3.523840 6.455147 6.092756 4.758795 4.400551 47 H 4.916976 6.925706 6.014403 4.911379 4.844921 48 H 3.563083 5.188412 4.586177 4.420200 4.745668 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327058 0.0737501 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8659393941 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8115329568 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= -0.000026 -0.000001 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2265. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 227. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3094 1479. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000243 -0.000003060 -0.000001860 2 9 -0.000000612 -0.000001531 -0.000001138 3 9 0.000002194 0.000002619 0.000001248 4 8 0.000000595 0.000001003 -0.000000031 5 7 -0.000002199 0.000001035 0.000000802 6 7 -0.000002002 0.000001165 0.000001185 7 7 -0.000002936 0.000002246 0.000001797 8 7 0.000000272 -0.000000942 -0.000000655 9 7 0.000000079 0.000001984 0.000001200 10 6 -0.000002766 0.000002295 0.000002140 11 6 -0.000002392 0.000000898 0.000001123 12 6 -0.000001402 -0.000000421 0.000000090 13 6 0.000000160 -0.000000046 -0.000000149 14 6 0.000000704 -0.000001325 -0.000000920 15 6 0.000002277 -0.000001025 -0.000001015 16 6 0.000000359 -0.000001729 -0.000001163 17 6 -0.000000432 -0.000002519 -0.000001647 18 6 0.000000094 -0.000001367 -0.000000774 19 6 0.000000194 0.000001396 0.000000903 20 6 0.000000027 -0.000000666 -0.000000385 21 6 -0.000000722 -0.000001013 -0.000000656 22 6 -0.000000511 -0.000000465 -0.000000151 23 6 -0.000000041 0.000000734 0.000000505 24 6 0.000000763 0.000001095 0.000000565 25 6 0.000000748 0.000000377 0.000000108 26 6 0.000000696 0.000000102 0.000000167 27 6 0.000001205 0.000001214 0.000000608 28 6 0.000001262 0.000001629 0.000000873 29 6 0.000001190 0.000000838 0.000000316 30 6 0.000000509 -0.000000239 -0.000000212 31 6 0.000000116 -0.000000438 -0.000000424 32 1 -0.000002959 0.000003072 0.000002471 33 1 -0.000002262 0.000000692 0.000000891 34 1 0.000000614 0.000000333 0.000000305 35 1 0.000000340 -0.000002053 -0.000001296 36 1 -0.000000642 -0.000003156 -0.000001857 37 1 -0.000001294 -0.000001863 -0.000000967 38 1 -0.000001222 -0.000000672 -0.000000212 39 1 0.000001377 0.000001923 0.000000999 40 1 0.000001318 0.000000724 0.000000200 41 1 0.000001473 0.000001808 0.000000958 42 1 0.000001350 0.000001133 0.000000523 43 1 0.000000132 -0.000000817 -0.000000543 44 1 -0.000001790 -0.000001073 -0.000000286 45 1 -0.000001685 -0.000000526 -0.000000045 46 1 0.000002732 -0.000000445 -0.000000762 47 1 0.000002724 -0.000001961 -0.000001737 48 1 0.000002603 -0.000000963 -0.000001089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003156 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 0.000000728 RMS 0.000000097 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= 5.00D-12 DEPred=-1.80D-11 R=-2.78D-01 Trust test=-2.78D-01 RLast= 9.01D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-1.12612917D-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= 2.39759524D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002538 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 0.00000 0.00000 0.00000 0.00000 3.27922 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R4 2.54428 0.00000 0.00000 0.00000 0.00000 2.54429 R5 2.65515 -0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.84976 0.00000 0.00000 0.00000 0.00000 1.84976 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54119 -0.00000 0.00000 -0.00000 -0.00000 2.54119 R9 2.72580 -0.00000 0.00000 -0.00000 -0.00000 2.72580 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49830 -0.00000 0.00000 -0.00000 -0.00000 2.49830 R13 2.46475 -0.00000 0.00000 -0.00000 -0.00000 2.46475 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06076 -0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70029 0.00000 0.00000 0.00000 0.00000 2.70029 R33 2.65167 -0.00000 0.00000 -0.00000 -0.00000 2.65167 R34 2.65127 -0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65140 -0.00000 0.00000 -0.00000 -0.00000 2.65140 R38 2.05055 -0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64971 -0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 -0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 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 1.56443 0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85047 0.00000 0.00000 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0.00000 0.00000 0.03242 D103 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D104 3.13693 0.00000 0.00000 -0.00000 -0.00000 3.13693 D105 -0.02773 -0.00000 0.00000 -0.00000 -0.00000 -0.02773 D106 3.10241 -0.00000 0.00000 -0.00000 -0.00000 3.10240 D107 -3.13141 -0.00000 0.00000 -0.00000 -0.00000 -3.13141 D108 -0.00128 -0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.13922 -0.00000 0.00000 -0.00000 -0.00000 3.13922 D110 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D111 0.00334 -0.00000 0.00000 -0.00000 -0.00000 0.00334 D112 -3.13584 -0.00000 0.00000 0.00000 0.00000 -3.13584 D113 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 D114 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D115 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 D116 3.14016 0.00000 0.00000 0.00000 0.00000 3.14016 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D120 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13079 0.00000 0.00000 0.00000 0.00000 3.13079 D122 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000164 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.973447D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995443 7.984299 6.706317 2 9 0 -2.014303 10.796735 2.824207 3 9 0 2.463748 9.476361 0.054289 4 8 0 1.049214 8.394194 4.507369 5 7 0 1.083032 11.160040 5.095507 6 7 0 2.108705 10.875575 5.924526 7 7 0 2.700844 12.490062 4.453910 8 7 0 -0.529433 7.361494 6.476605 9 7 0 3.814985 4.264224 11.912591 10 6 0 3.051102 11.699998 5.501636 11 6 0 1.454049 12.115008 4.224470 12 6 0 -0.144468 10.404107 5.144611 13 6 0 -0.084090 9.167661 4.204845 14 6 0 -1.387654 8.322018 4.372607 15 6 0 -1.376627 7.099755 3.447388 16 6 0 -1.519684 7.874236 5.800092 17 6 0 -2.201416 7.296720 8.061962 18 6 0 -0.888170 7.035719 7.764636 19 6 0 3.016085 4.736448 11.211059 20 6 0 0.111760 6.450621 8.664184 21 6 0 -0.089855 6.417306 10.052426 22 6 0 0.857271 5.852850 10.892013 23 6 0 2.034526 5.316014 10.349379 24 6 0 2.251845 5.351021 8.964597 25 6 0 1.295141 5.914785 8.134202 26 6 0 0.062859 9.644520 2.768864 27 6 0 1.203653 9.323510 2.033395 28 6 0 1.350578 9.800495 0.738778 29 6 0 0.394188 10.599687 0.128433 30 6 0 -0.749337 10.926288 0.851622 31 6 0 -0.894013 10.448221 2.145031 32 1 0 4.024370 11.736143 5.972215 33 1 0 0.792756 12.501758 3.462269 34 1 0 0.850015 7.941961 5.352327 35 1 0 -2.242499 8.956743 4.125406 36 1 0 -2.739547 7.104414 8.979633 37 1 0 -0.985673 6.851875 10.484659 38 1 0 0.697492 5.832418 11.965097 39 1 0 3.163808 4.934625 8.549071 40 1 0 1.454550 5.937032 7.061515 41 1 0 1.972611 8.706131 2.481051 42 1 0 0.543401 10.955661 -0.885221 43 1 0 -1.529814 11.547839 0.425534 44 1 0 -0.974931 11.057084 4.874131 45 1 0 -0.276417 10.078950 6.177759 46 1 0 -0.498370 6.482904 3.651090 47 1 0 -2.273729 6.494758 3.601388 48 1 0 -1.346472 7.412750 2.400486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893180 0.000000 3 F 8.733755 5.428514 0.000000 4 O 4.621973 4.241506 4.796031 0.000000 5 N 5.414240 3.858015 5.491359 2.827889 0.000000 6 N 5.918023 5.159204 6.045125 3.047640 1.349147 7 N 7.604138 5.268386 5.338096 4.416659 2.190415 8 N 2.553793 5.229314 7.394453 2.726992 4.351601 9 N 9.344848 12.619549 13.023499 8.918714 10.074150 10 C 7.198498 5.800244 5.912963 3.990547 2.080816 11 C 6.558986 3.965860 5.037098 3.753449 1.344738 12 C 4.052462 3.005780 5.794383 2.422954 1.442429 13 C 4.016675 2.878501 4.879947 1.405044 2.474880 14 C 2.853987 2.985708 5.900311 2.441658 3.831611 15 C 3.744810 3.802978 5.648881 2.946834 5.025150 16 C 1.735287 4.200183 7.172781 2.922452 4.250539 17 C 1.714940 6.302317 9.520369 4.940261 5.874752 18 C 2.541740 6.310409 8.754515 4.026003 5.293384 19 C 8.184113 11.505267 12.134470 7.885883 9.077401 20 C 3.979965 7.583811 9.424289 4.683525 5.988110 21 C 4.700464 8.667760 10.762966 5.996101 6.959903 22 C 6.075075 9.888247 11.539794 6.874514 7.862361 23 C 6.759603 10.151824 11.112227 6.676459 7.915880 24 C 6.290311 9.249876 9.821248 5.529386 7.076771 25 C 4.973013 7.936113 8.907045 4.400212 6.065588 26 C 5.254816 2.375976 3.627872 2.357671 2.958179 27 C 6.423558 3.626433 2.351183 2.647268 3.572663 28 C 7.602499 4.082148 1.346378 4.033706 4.571765 29 C 7.848465 3.620339 2.355936 4.946548 5.045822 30 C 6.926597 2.346916 3.614131 4.796955 4.628475 31 C 5.593947 1.355652 4.073115 3.684535 3.622251 32 H 7.993311 6.874447 6.524109 4.708073 3.122816 33 H 6.729169 3.345714 4.853820 4.246185 2.133525 34 H 4.077086 4.769218 5.746975 0.978850 3.236709 35 H 2.858964 2.265118 6.244418 3.361210 4.105457 36 H 2.451050 7.214464 10.600102 6.001615 6.793133 37 H 4.426899 8.677703 11.295090 6.499808 7.202971 38 H 6.776661 10.749612 12.580355 7.893295 8.701923 39 H 7.115661 9.692845 9.658093 5.724987 7.417043 40 H 4.911202 7.321505 7.914957 3.567297 5.593124 41 H 6.561666 4.514848 2.592999 2.248540 3.694374 42 H 8.887286 4.508543 2.599758 5.991410 6.008501 43 H 7.368522 2.559789 4.514131 5.766996 5.365259 44 H 4.108696 2.313064 6.128138 3.364916 2.072394 45 H 3.472756 3.844707 6.735614 2.717702 2.046492 46 H 4.221845 4.646604 5.538222 2.604085 5.144199 47 H 3.518549 4.379306 6.626881 3.933269 5.938442 48 H 4.646069 3.475182 4.927565 3.337888 5.216111 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428694 6.389694 0.000000 9 N 9.081756 11.159643 7.616889 0.000000 10 C 1.321598 1.358164 5.709064 9.847569 0.000000 11 C 2.203397 1.322046 5.621584 11.239041 2.086615 12 C 2.430501 3.595007 3.343636 9.958965 3.466766 13 C 3.268429 4.342377 2.936232 9.932564 4.233654 14 C 4.599308 5.839093 2.466973 10.019207 5.691046 15 C 5.704434 6.833320 3.156326 10.327281 6.707231 16 C 4.710492 6.397727 1.304289 8.879951 5.968050 17 C 5.996164 8.001312 2.305012 7.760184 7.316630 18 C 5.206895 7.320641 1.376171 6.856120 6.511108 19 C 8.152279 10.289653 6.471215 1.163350 9.004986 20 C 5.574382 7.804140 2.454857 5.389467 6.796867 21 C 6.461377 8.718357 3.724409 4.831537 7.647362 22 C 7.174244 9.428706 4.867729 3.509043 8.249739 23 C 7.105881 9.309537 5.075062 2.592283 8.080179 24 C 6.307394 8.456583 4.238823 3.509302 7.276017 25 C 5.491265 7.665168 2.858263 4.832204 6.594125 26 C 3.957169 4.230301 4.394356 11.253168 4.541214 27 C 4.285898 4.257643 5.157054 11.402366 4.592325 28 C 5.350004 4.781129 6.511976 12.711322 5.402287 29 C 6.050651 5.253944 7.185976 13.809646 6.094356 30 C 5.822829 5.227391 6.663074 13.695298 6.055129 31 C 4.845981 4.735296 5.331354 12.482857 5.328946 32 H 2.100625 2.150666 6.334753 9.547853 1.081667 33 H 3.230928 2.150416 6.103828 12.181903 3.146738 34 H 3.243116 4.991787 1.871850 8.084174 4.357742 35 H 5.084459 6.085137 3.317763 10.924885 6.118960 36 H 6.860093 8.892987 3.349006 7.722099 8.169913 37 H 6.823500 9.041542 4.066001 5.637485 8.039302 38 H 7.994589 10.235016 5.828119 3.490093 9.041256 39 H 6.579998 8.606352 4.881070 3.490951 7.420905 40 H 5.109782 7.162057 2.511455 5.648263 6.180128 41 H 4.072165 4.329045 4.902318 10.586729 4.387518 42 H 6.987793 5.959469 8.262293 14.807518 6.901778 43 H 6.627946 5.917268 7.425746 14.614048 6.839207 44 H 3.262680 3.967534 4.052626 10.891564 4.125050 45 H 2.527359 4.201095 2.745522 9.134490 3.762622 46 H 5.591146 6.853134 2.959125 9.580187 6.575815 47 H 6.617722 7.836889 3.472847 10.541528 7.685004 48 H 6.028952 6.810023 4.157514 11.270936 6.880136 11 12 13 14 15 11 C 0.000000 12 C 2.515770 0.000000 13 C 3.324622 1.554222 0.000000 14 C 4.741729 2.544916 1.562861 0.000000 15 C 5.811139 3.913761 2.553551 1.532996 0.000000 16 C 5.413855 2.953155 2.505732 1.501884 2.481028 17 C 7.162728 4.732635 4.781301 3.914689 4.691840 18 C 6.619512 4.331704 4.226563 3.661955 4.345264 19 C 10.280833 8.883313 8.850636 8.888963 9.227986 20 C 7.321070 5.299349 5.225549 4.916097 5.463664 21 C 8.295331 6.323307 6.462097 6.129646 6.763730 22 C 9.166618 7.399327 7.522788 7.323874 7.871944 23 C 9.169393 7.597783 7.555065 7.514598 7.902858 24 C 8.298000 6.772613 6.532884 6.569563 6.831067 25 C 7.331713 5.582485 5.284252 5.209775 5.523470 26 C 3.187084 2.502825 1.520208 2.534757 3.001391 27 C 3.557522 3.558762 2.529381 3.631773 3.688131 28 C 4.185418 4.691575 3.804258 4.784195 4.697682 29 C 4.494109 5.048806 4.347020 5.135732 5.138168 30 C 4.200485 4.366726 3.844402 4.425721 4.666246 31 C 3.551850 3.092126 2.557077 3.118736 3.625089 32 H 3.131246 4.454039 5.157533 6.595833 7.552590 33 H 1.080664 2.847595 3.526539 4.801367 5.821346 34 H 4.364772 2.663513 1.921355 2.472137 3.048940 35 H 4.863015 2.745064 2.170144 1.093044 2.158205 36 H 8.081081 5.685930 5.840123 4.953268 5.697658 37 H 8.534798 6.468546 6.753650 6.299214 7.052480 38 H 9.998031 8.253985 8.482702 8.257836 8.857736 39 H 8.554726 7.242256 6.880388 7.045076 7.164531 40 H 6.798251 5.117240 4.578749 4.582196 4.735969 41 H 3.863787 3.802590 2.722957 3.875165 3.838182 42 H 5.318112 6.093952 5.431341 6.189491 6.109502 43 H 4.863850 5.049455 4.694524 5.099560 5.379639 44 H 2.727857 1.090508 2.193505 2.811131 4.225803 45 H 3.309892 1.091115 2.181703 2.753222 4.188196 46 H 5.988431 4.210901 2.772398 2.166508 1.092399 47 H 6.772869 4.711507 3.507575 2.172276 1.092945 48 H 5.768974 4.233586 2.815853 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726415 6.610153 5.692775 0.000000 20 C 3.590448 2.535615 1.466761 4.226117 0.000000 21 C 4.716928 3.032162 2.500745 3.716796 1.403202 22 C 5.971899 4.410160 3.771767 2.451249 2.424116 23 C 6.314501 5.205639 4.263852 1.428932 2.797185 24 C 5.532192 4.942877 3.760028 2.451194 2.424733 25 C 4.148585 3.760436 2.481918 3.717146 1.402993 26 C 3.850545 6.217395 5.715597 10.202028 6.705087 27 C 4.868775 7.214291 6.515891 10.419000 7.308425 28 C 6.129093 8.515550 7.875193 11.751049 8.693008 29 C 6.577135 8.977062 8.523961 12.809235 9.494922 30 C 5.864794 8.201909 7.933824 12.641616 9.044844 31 C 4.514015 6.830178 6.574585 11.406405 7.713089 32 H 6.758735 7.926913 7.031345 8.801015 7.105769 33 H 5.676861 7.564037 7.156357 11.193166 8.008740 34 H 2.412583 4.131549 3.108343 7.020820 3.706415 35 H 2.121051 4.272452 4.332268 9.781109 5.694181 36 H 3.491443 1.081058 2.215521 6.611643 2.942263 37 H 4.824476 2.746886 2.727972 4.584403 2.163214 38 H 6.862374 5.077629 4.648240 2.673125 3.409001 39 H 6.175217 5.882381 4.631248 2.673439 3.409764 40 H 3.766964 4.026877 2.681386 4.593311 2.152999 41 H 4.889193 7.110240 6.236234 9.646774 6.839680 42 H 7.644927 10.048580 9.603925 13.824354 10.567537 43 H 6.510095 8.765734 8.639060 13.542075 9.826075 44 H 3.359269 5.080047 4.953174 9.799761 6.063407 45 H 2.559123 3.872551 3.486212 8.044688 4.415627 46 H 2.756283 4.797755 4.168790 8.517901 5.050189 47 H 2.702931 4.532669 4.420977 9.432967 5.596821 48 H 3.435155 5.726841 5.396879 10.189244 6.502772 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411227 1.403059 0.000000 24 C 2.793545 2.431378 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967969 8.999634 8.949170 7.849389 6.649533 27 C 8.626937 9.520534 9.268547 8.057353 6.989107 28 C 10.013235 10.904835 10.627418 9.395435 8.354287 29 C 10.780178 11.772916 11.622204 10.444002 9.319461 30 C 10.267455 11.363556 11.376839 10.291310 9.073644 31 C 8.911894 10.034646 10.110747 9.076583 7.823976 32 H 7.865431 8.297474 8.021041 7.270899 6.783147 33 H 9.012753 9.970618 10.030413 9.139890 8.091202 34 H 5.029798 5.920520 5.767945 4.661180 3.470793 35 H 6.797955 8.064100 8.383657 7.524503 6.151329 36 H 2.940047 4.261539 5.278859 5.290426 4.290534 37 H 1.085433 2.135516 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144950 1.084695 41 H 8.174240 8.951507 8.567807 7.305553 6.341032 42 H 11.858744 12.839020 12.658804 11.460789 10.359803 43 H 11.003313 12.152294 12.248382 11.207903 9.956667 44 H 7.008969 8.164308 8.484990 7.726782 6.498040 45 H 5.334369 6.431902 6.740061 6.042507 4.861865 46 H 6.414694 7.393625 7.255637 6.089187 4.861865 47 H 6.811108 7.960428 8.092334 7.110061 5.798241 48 H 7.818068 8.910432 8.888889 7.764417 6.488260 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789203 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507260 5.412166 6.187468 6.972771 7.047313 33 H 3.029416 3.508814 3.876260 3.858911 3.416963 34 H 3.192586 3.612346 4.998955 5.878805 5.632094 35 H 2.761870 4.048085 5.009129 5.062329 4.101987 36 H 7.271814 8.289960 9.586953 10.019030 9.199577 37 H 8.272351 9.073367 10.446753 11.099619 10.461936 38 H 9.975249 10.539574 11.924865 12.764226 12.310571 39 H 8.075258 8.096823 9.378975 10.520022 10.510160 40 H 5.840303 6.067386 7.410409 8.422134 8.265142 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383488 2.165421 1.084906 44 H 2.739434 3.977598 4.907969 4.960378 4.030953 45 H 3.453173 4.465092 5.683940 6.108619 5.413813 46 H 3.330034 3.685494 4.786083 5.491236 5.257725 47 H 4.009207 4.748961 5.679616 6.002469 5.433548 48 H 2.665092 3.207631 3.966948 4.283537 3.885936 31 32 33 34 35 31 C 0.000000 32 H 6.363692 0.000000 33 H 2.966027 4.162851 0.000000 34 H 4.428286 4.985640 4.936328 0.000000 35 H 2.822199 7.099959 4.713772 3.478328 0.000000 36 H 7.829357 8.732014 8.488214 5.171440 5.219358 37 H 9.082484 8.325789 9.186835 5.558676 6.815438 38 H 10.966869 9.046365 10.806815 6.942778 8.936762 39 H 9.374294 7.324029 9.421196 4.961540 8.060671 40 H 7.073782 6.435856 7.515861 2.703059 5.604246 41 H 3.371248 5.057560 4.094096 3.176224 4.531430 42 H 3.392062 7.729860 4.620960 6.934220 6.071515 43 H 2.137773 7.851757 3.940311 6.552803 4.572827 44 H 2.797365 5.163324 2.684241 3.641853 2.564908 45 H 4.096423 4.613601 3.793021 2.552824 3.055647 46 H 4.260104 7.310221 6.158674 2.615569 3.063796 47 H 4.433335 8.529888 6.745867 3.862377 2.517328 48 H 3.079620 7.764980 5.621537 3.717255 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324857 0.000000 38 H 4.726966 2.462525 0.000000 39 H 6.304203 4.963924 4.307898 0.000000 40 H 4.757353 4.302272 4.962781 2.477742 0.000000 41 H 8.185444 8.731979 9.991561 7.243209 5.377448 42 H 11.087164 12.184142 13.834813 11.494576 9.442852 43 H 9.714941 11.114593 13.068605 11.478525 9.188244 44 H 5.965955 7.011557 8.965263 8.253415 6.074699 45 H 4.771307 5.428301 7.243950 6.627394 4.575233 46 H 5.813993 6.860851 8.424722 6.308640 3.967729 47 H 5.432695 7.011850 8.900476 7.515343 5.116991 48 H 6.732080 8.111635 9.907423 8.018032 5.634595 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465626 5.956992 4.509851 0.000000 45 H 4.539648 7.164246 6.067679 1.773165 0.000000 46 H 3.523844 6.455150 6.092754 4.758789 4.400553 47 H 4.916983 6.925716 6.014406 4.911372 4.844932 48 H 3.563093 5.188420 4.586176 4.420197 4.745675 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327058 0.0737501 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8661054425 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8116989449 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= 0.000027 0.000001 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3271. 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 3.89D-15 for 3271. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2428 95. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000187 -0.000002968 -0.000001906 2 9 -0.000000383 -0.000001659 -0.000000696 3 9 0.000002030 0.000002639 0.000001345 4 8 0.000000655 0.000000487 0.000000797 5 7 -0.000001859 0.000000319 0.000000800 6 7 -0.000002508 0.000001721 0.000001460 7 7 -0.000002704 0.000002065 0.000001957 8 7 0.000000603 -0.000000837 -0.000000630 9 7 0.000000180 0.000001961 0.000001269 10 6 -0.000002670 0.000002305 0.000001757 11 6 -0.000002375 0.000001407 0.000001196 12 6 -0.000001451 -0.000000304 -0.000000045 13 6 0.000000100 -0.000000291 -0.000000113 14 6 0.000000817 -0.000001263 -0.000001005 15 6 0.000002317 -0.000001270 -0.000001272 16 6 0.000000378 -0.000001515 -0.000001037 17 6 -0.000000295 -0.000002583 -0.000001465 18 6 -0.000000059 -0.000001405 -0.000000999 19 6 0.000000008 0.000001411 0.000000840 20 6 0.000000028 -0.000000685 -0.000000487 21 6 -0.000000666 -0.000001105 -0.000000438 22 6 -0.000000832 -0.000000298 -0.000000096 23 6 0.000000210 0.000000662 0.000000354 24 6 0.000000836 0.000001093 0.000000549 25 6 0.000000789 0.000000441 0.000000138 26 6 0.000000294 0.000000263 -0.000000131 27 6 0.000001147 0.000001306 0.000000567 28 6 0.000001683 0.000001527 0.000000610 29 6 0.000001047 0.000000886 0.000000379 30 6 0.000000391 -0.000000199 -0.000000227 31 6 0.000000195 -0.000000646 -0.000000316 32 1 -0.000003048 0.000003033 0.000002492 33 1 -0.000002330 0.000000692 0.000000813 34 1 0.000000488 0.000000581 0.000000072 35 1 0.000000368 -0.000001910 -0.000001362 36 1 -0.000000756 -0.000003131 -0.000001898 37 1 -0.000001300 -0.000001906 -0.000000969 38 1 -0.000001242 -0.000000690 -0.000000213 39 1 0.000001375 0.000001942 0.000000968 40 1 0.000001342 0.000000690 0.000000225 41 1 0.000001434 0.000001882 0.000000863 42 1 0.000001381 0.000001151 0.000000440 43 1 0.000000179 -0.000000817 -0.000000553 44 1 -0.000001885 -0.000000971 -0.000000366 45 1 -0.000001731 -0.000000733 -0.000000145 46 1 0.000002686 -0.000000418 -0.000000758 47 1 0.000002728 -0.000001899 -0.000001698 48 1 0.000002590 -0.000000960 -0.000001066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003131 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 0.000000784 RMS 0.000000104 Search for a local minimum. Step number 162 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 162 DE= -1.64D-11 DEPred=-1.97D-11 R= 8.30D-01 Trust test= 8.30D-01 RLast= 9.32D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-1.28169297D-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= 2.39759560D-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 3.27922 -0.00000 0.00000 -0.00000 -0.00000 3.27922 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56181 -0.00000 0.00000 0.00000 0.00000 2.56181 R4 2.54429 -0.00000 0.00000 -0.00000 -0.00000 2.54428 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.84976 -0.00000 0.00000 -0.00000 -0.00000 1.84976 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54119 0.00000 0.00000 0.00000 0.00000 2.54119 R9 2.72580 0.00000 0.00000 0.00000 0.00000 2.72580 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49830 0.00000 0.00000 0.00000 0.00000 2.49830 R13 2.46475 0.00000 0.00000 0.00000 0.00000 2.46475 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 -0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06076 0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 -0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70029 -0.00000 0.00000 -0.00000 -0.00000 2.70029 R33 2.65167 0.00000 0.00000 0.00000 0.00000 2.65167 R34 2.65127 0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65140 0.00000 0.00000 0.00000 0.00000 2.65140 R38 2.05055 0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64971 0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 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 1.56443 -0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85047 -0.00000 0.00000 -0.00000 -0.00000 1.85047 A3 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11244 -0.00000 0.00000 -0.00000 -0.00000 2.11243 A5 2.25108 0.00000 0.00000 0.00000 0.00000 2.25108 A6 1.78642 0.00000 0.00000 0.00000 0.00000 1.78642 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96125 -0.00000 0.00000 -0.00000 -0.00000 1.96125 A9 2.01067 0.00000 0.00000 -0.00000 -0.00000 2.01067 A10 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A11 2.15103 0.00000 0.00000 0.00000 0.00000 2.15103 A12 1.92756 -0.00000 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 1.94258 0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90267 -0.00000 0.00000 0.00000 0.00000 1.90267 A17 1.86640 -0.00000 0.00000 -0.00000 -0.00000 1.86640 A18 1.93474 -0.00000 0.00000 0.00000 0.00000 1.93475 A19 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91787 A20 1.89779 0.00000 0.00000 0.00000 0.00000 1.89779 A21 1.91674 0.00000 0.00000 -0.00000 -0.00000 1.91674 A22 1.93029 -0.00000 0.00000 0.00000 0.00000 1.93029 A23 1.87349 0.00000 0.00000 0.00000 0.00000 1.87350 A24 1.91044 0.00000 0.00000 -0.00000 -0.00000 1.91044 A25 1.90219 -0.00000 0.00000 0.00000 0.00000 1.90219 A26 1.93024 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A27 1.93973 0.00000 0.00000 0.00000 0.00000 1.93973 A28 1.91418 -0.00000 0.00000 -0.00000 -0.00000 1.91418 A29 1.89003 -0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91405 0.00000 0.00000 0.00000 0.00000 1.91405 A31 1.90935 -0.00000 0.00000 0.00000 0.00000 1.90935 A32 1.89582 0.00000 0.00000 0.00000 0.00000 1.89582 A33 1.92139 0.00000 0.00000 -0.00000 -0.00000 1.92139 A34 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A35 1.92829 0.00000 0.00000 -0.00000 -0.00000 1.92829 A36 1.89764 0.00000 0.00000 0.00000 0.00000 1.89764 A37 1.89452 0.00000 0.00000 0.00000 0.00000 1.89452 A38 1.89240 0.00000 0.00000 0.00000 0.00000 1.89240 A39 1.98203 0.00000 0.00000 0.00000 0.00000 1.98203 A40 2.15582 -0.00000 0.00000 -0.00000 -0.00000 2.15581 A41 2.14534 -0.00000 0.00000 0.00000 0.00000 2.14534 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10815 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A44 2.24822 0.00000 0.00000 0.00000 0.00000 2.24822 A45 1.99045 0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08372 0.00000 0.00000 0.00000 0.00000 2.08372 A47 2.20895 -0.00000 0.00000 -0.00000 -0.00000 2.20894 A48 2.11562 -0.00000 0.00000 -0.00000 -0.00000 2.11562 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07813 0.00000 0.00000 -0.00000 -0.00000 2.07813 A51 2.10696 -0.00000 0.00000 0.00000 0.00000 2.10696 A52 2.09791 0.00000 0.00000 0.00000 0.00000 2.09791 A53 2.07814 -0.00000 0.00000 -0.00000 -0.00000 2.07814 A54 2.08860 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A55 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A56 2.09302 0.00000 0.00000 -0.00000 -0.00000 2.09302 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09348 0.00000 0.00000 0.00000 0.00000 2.09348 A59 2.09722 0.00000 0.00000 -0.00000 -0.00000 2.09722 A60 2.08824 -0.00000 0.00000 -0.00000 -0.00000 2.08824 A61 2.09302 0.00000 0.00000 0.00000 0.00000 2.09302 A62 2.10192 -0.00000 0.00000 -0.00000 -0.00000 2.10192 A63 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A64 2.08254 0.00000 0.00000 0.00000 0.00000 2.08254 A65 2.09345 -0.00000 0.00000 -0.00000 -0.00000 2.09345 A66 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A67 2.13671 -0.00000 0.00000 -0.00000 -0.00000 2.13671 A68 2.04572 0.00000 0.00000 0.00000 0.00000 2.04572 A69 2.09382 -0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08747 0.00000 0.00000 0.00000 0.00000 2.08747 A71 2.10189 -0.00000 0.00000 -0.00000 -0.00000 2.10189 A72 2.07048 0.00000 0.00000 0.00000 0.00000 2.07048 A73 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A74 2.13573 -0.00000 0.00000 -0.00000 -0.00000 2.13573 A75 2.06327 0.00000 0.00000 0.00000 0.00000 2.06327 A76 2.10042 -0.00000 0.00000 -0.00000 -0.00000 2.10042 A77 2.11950 0.00000 0.00000 -0.00000 -0.00000 2.11950 A78 2.08233 -0.00000 0.00000 -0.00000 -0.00000 2.08233 A79 2.11930 0.00000 0.00000 -0.00000 -0.00000 2.11929 A80 2.08156 0.00000 0.00000 0.00000 0.00000 2.08156 A81 2.08326 -0.00000 0.00000 -0.00000 -0.00000 2.08326 A82 2.05437 0.00000 0.00000 0.00000 0.00000 2.05437 A83 2.14550 0.00000 0.00000 0.00000 0.00000 2.14550 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14206 -0.00000 0.00000 -0.00000 -0.00000 3.14206 D1 0.00074 -0.00000 0.00000 -0.00000 -0.00000 0.00074 D2 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D3 0.00746 0.00000 0.00000 0.00000 0.00000 0.00746 D4 -3.10984 0.00000 0.00000 -0.00000 -0.00000 -3.10984 D5 1.28385 -0.00000 0.00000 -0.00000 -0.00000 1.28385 D6 -0.82652 -0.00000 0.00000 0.00000 0.00000 -0.82652 D7 -2.93370 0.00000 0.00000 0.00000 0.00000 -2.93370 D8 0.00848 -0.00000 0.00000 -0.00000 -0.00000 0.00847 D9 3.06138 -0.00000 0.00000 0.00000 0.00000 3.06138 D10 -0.01004 0.00000 0.00000 0.00000 0.00000 -0.01004 D11 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D12 -3.05385 0.00000 0.00000 -0.00000 -0.00000 -3.05385 D13 0.09595 -0.00000 0.00000 -0.00001 -0.00001 0.09595 D14 -1.55450 -0.00000 0.00000 -0.00003 -0.00003 -1.55453 D15 2.58924 -0.00000 0.00000 -0.00003 -0.00003 2.58921 D16 0.54035 -0.00000 0.00000 -0.00003 -0.00003 0.54032 D17 1.47965 -0.00000 0.00000 -0.00002 -0.00002 1.47963 D18 -0.65980 -0.00000 0.00000 -0.00002 -0.00002 -0.65982 D19 -2.70869 -0.00000 0.00000 -0.00002 -0.00002 -2.70871 D20 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00449 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D23 -3.13479 0.00000 0.00000 0.00000 0.00000 -3.13479 D24 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00667 D25 3.13966 0.00000 0.00000 0.00000 0.00000 3.13966 D26 -0.00881 0.00000 0.00000 0.00000 0.00000 -0.00881 D27 3.13451 0.00000 0.00000 0.00001 0.00001 3.13451 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13811 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000170 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.165330D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995439 7.984303 6.706313 2 9 0 -2.014303 10.796740 2.824216 3 9 0 2.463718 9.476348 0.054259 4 8 0 1.049216 8.394200 4.507365 5 7 0 1.083040 11.160032 5.095516 6 7 0 2.108683 10.875575 5.924574 7 7 0 2.700884 12.490027 4.453946 8 7 0 -0.529428 7.361503 6.476603 9 7 0 3.814987 4.264234 11.912595 10 6 0 3.051102 11.699979 5.501696 11 6 0 1.454092 12.114982 4.224474 12 6 0 -0.144469 10.404113 5.144601 13 6 0 -0.084089 9.167664 4.204838 14 6 0 -1.387652 8.322021 4.372602 15 6 0 -1.376626 7.099756 3.447386 16 6 0 -1.519680 7.874242 5.800089 17 6 0 -2.201413 7.296723 8.061958 18 6 0 -0.888166 7.035725 7.764633 19 6 0 3.016087 4.736457 11.211061 20 6 0 0.111765 6.450628 8.664181 21 6 0 -0.089863 6.417291 10.052422 22 6 0 0.857262 5.852836 10.892010 23 6 0 2.034530 5.316024 10.349379 24 6 0 2.251861 5.351052 8.964600 25 6 0 1.295157 5.914815 8.134203 26 6 0 0.062854 9.644521 2.768854 27 6 0 1.203641 9.323506 2.033377 28 6 0 1.350556 9.800487 0.738757 29 6 0 0.394162 10.599680 0.128419 30 6 0 -0.749356 10.926286 0.851617 31 6 0 -0.894021 10.448222 2.145029 32 1 0 4.024356 11.736123 5.972305 33 1 0 0.792825 12.501724 3.462247 34 1 0 0.850016 7.941971 5.352324 35 1 0 -2.242497 8.956746 4.125401 36 1 0 -2.739546 7.104417 8.979627 37 1 0 -0.985691 6.851841 10.484653 38 1 0 0.697473 5.832387 11.965092 39 1 0 3.163834 4.934674 8.549076 40 1 0 1.454576 5.937077 7.061519 41 1 0 1.972600 8.706126 2.481027 42 1 0 0.543366 10.955652 -0.885238 43 1 0 -1.529835 11.547839 0.425535 44 1 0 -0.974922 11.057098 4.874110 45 1 0 -0.276436 10.078956 6.177747 46 1 0 -0.498369 6.482904 3.651088 47 1 0 -2.273728 6.494760 3.601390 48 1 0 -1.346473 7.412748 2.400483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893169 0.000000 3 F 8.733751 5.428514 0.000000 4 O 4.621971 4.241502 4.796041 0.000000 5 N 5.414232 3.858021 5.491387 2.827878 0.000000 6 N 5.917992 5.159211 6.045203 3.047650 1.349147 7 N 7.604130 5.268418 5.338141 4.416634 2.190415 8 N 2.553793 5.229306 7.394457 2.726990 4.351583 9 N 9.344848 12.619544 13.023524 8.918718 10.074131 10 C 7.198472 5.800265 5.913047 3.990541 2.080815 11 C 6.558990 3.965886 5.037105 3.753421 1.344738 12 C 4.052462 3.005765 5.794391 2.422953 1.442430 13 C 4.016675 2.878495 4.879950 1.405045 2.474880 14 C 2.853986 2.985704 5.900306 2.441658 3.831609 15 C 3.744807 3.802982 5.648871 2.946837 5.025150 16 C 1.735287 4.200175 7.172779 2.922450 4.250528 17 C 1.714940 6.302307 9.520370 4.940260 5.874739 18 C 2.541740 6.310400 8.754520 4.026002 5.293368 19 C 8.184113 11.505261 12.134492 7.885886 9.077382 20 C 3.979965 7.583802 9.424300 4.683526 5.988091 21 C 4.700463 8.667757 10.762986 5.996109 6.959901 22 C 6.075073 9.888244 11.539817 6.874523 7.862356 23 C 6.759603 10.151817 11.112246 6.676462 7.915861 24 C 6.290313 9.249865 9.821259 5.529381 7.076737 25 C 4.973014 7.936101 8.907051 4.400204 6.065552 26 C 5.254813 2.375975 3.627872 2.357675 2.958193 27 C 6.423555 3.626432 2.351183 2.647277 3.572684 28 C 7.602494 4.082149 1.346378 4.033715 4.571792 29 C 7.848457 3.620339 2.355936 4.946555 5.045850 30 C 6.926587 2.346917 3.614131 4.796959 4.628498 31 C 5.593940 1.355652 4.073115 3.684537 3.622267 32 H 7.993275 6.874469 6.524220 4.708074 3.122816 33 H 6.729190 3.345747 4.853778 4.246146 2.133525 34 H 4.077082 4.769210 5.746985 0.978850 3.236691 35 H 2.858963 2.265112 6.244409 3.361209 4.105459 36 H 2.451049 7.214452 10.600104 6.001615 6.793121 37 H 4.426897 8.677706 11.295113 6.499822 7.202983 38 H 6.776659 10.749612 12.580382 7.893308 8.701928 39 H 7.115663 9.692830 9.658100 5.724977 7.416998 40 H 4.911206 7.321488 7.914954 3.567278 5.593073 41 H 6.561667 4.514848 2.592999 2.248551 3.694391 42 H 8.887277 4.508544 2.599758 5.991417 6.008530 43 H 7.368510 2.559791 4.514131 5.766999 5.365280 44 H 4.108713 2.313043 6.128130 3.364916 2.072396 45 H 3.472741 3.844681 6.735628 2.717707 2.046491 46 H 4.221842 4.646607 5.538217 2.604089 5.144196 47 H 3.518544 4.379308 6.626869 3.933271 5.938440 48 H 4.646066 3.475191 4.927552 3.337892 5.216117 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428664 6.389665 0.000000 9 N 9.081723 11.159585 7.616890 0.000000 10 C 1.321598 1.358164 5.709029 9.847510 0.000000 11 C 2.203397 1.322046 5.621565 11.239006 2.086615 12 C 2.430500 3.595007 3.343635 9.958972 3.466765 13 C 3.268441 4.342376 2.936232 9.932569 4.233661 14 C 4.599306 5.839093 2.466974 10.019210 5.691045 15 C 5.704441 6.833321 3.156328 10.327283 6.707236 16 C 4.710468 6.397713 1.304290 8.879952 5.968027 17 C 5.996125 8.001292 2.305012 7.760184 7.316592 18 C 5.206858 7.320611 1.376171 6.856120 6.511066 19 C 8.152244 10.289597 6.471216 1.163350 9.004927 20 C 5.574342 7.804099 2.454857 5.389467 6.796816 21 C 6.461349 8.718333 3.724411 4.831536 7.647324 22 C 7.174216 9.428675 4.867731 3.509043 8.249697 23 C 7.105843 9.309484 5.075063 2.592283 8.080120 24 C 6.307346 8.456512 4.238822 3.509303 7.275944 25 C 5.491213 7.665101 2.858261 4.832204 6.594055 26 C 3.957206 4.230324 4.394356 11.253176 4.541251 27 C 4.285958 4.257669 5.157057 11.402381 4.592382 28 C 5.350072 4.781176 6.511978 12.711340 5.402362 29 C 6.050712 5.254004 7.185975 13.809660 6.094431 30 C 5.822873 5.227448 6.663071 13.695305 6.055189 31 C 4.846011 4.735336 5.331350 12.482860 5.328988 32 H 2.100625 2.150666 6.334712 9.547775 1.081667 33 H 3.230928 2.150416 6.103816 12.181875 3.146738 34 H 3.243107 4.991754 1.871847 8.084179 4.357719 35 H 5.084456 6.085148 3.317764 10.924887 6.118963 36 H 6.860052 8.892967 3.349007 7.722100 8.169872 37 H 6.823482 9.041538 4.066005 5.637484 8.039279 38 H 7.994568 10.234996 5.828121 3.490093 9.041222 39 H 6.579944 8.606264 4.881068 3.490952 7.420822 40 H 5.109722 7.161975 2.511452 5.648263 6.180048 41 H 4.072228 4.329055 4.902324 10.586749 4.387569 42 H 6.987858 5.959536 8.262293 14.807534 6.901861 43 H 6.627985 5.917329 7.425742 14.614053 6.839264 44 H 3.262675 3.967540 4.052638 10.891579 4.125049 45 H 2.527349 4.201093 2.745518 9.134506 3.762615 46 H 5.591155 6.853125 2.959127 9.580189 6.575817 47 H 6.617722 7.836890 3.472848 10.541528 7.685004 48 H 6.028971 6.810034 4.157516 11.270939 6.880155 11 12 13 14 15 11 C 0.000000 12 C 2.515771 0.000000 13 C 3.324616 1.554222 0.000000 14 C 4.741730 2.544915 1.562860 0.000000 15 C 5.811138 3.913761 2.553552 1.532997 0.000000 16 C 5.413848 2.953153 2.505731 1.501884 2.481028 17 C 7.162723 4.732637 4.781303 3.914689 4.691838 18 C 6.619497 4.331707 4.226564 3.661955 4.345263 19 C 10.280799 8.883319 8.850641 8.888965 9.227987 20 C 7.321048 5.299353 5.225552 4.916097 5.463664 21 C 8.295327 6.323325 6.462107 6.129650 6.763728 22 C 9.166608 7.399344 7.522798 7.323878 7.871942 23 C 9.169362 7.597789 7.555069 7.514600 7.902859 24 C 8.297950 6.772608 6.532881 6.569563 6.831071 25 C 7.331665 5.582476 5.284247 5.209774 5.523474 26 C 3.187091 2.502825 1.520208 2.534755 3.001389 27 C 3.557523 3.558768 2.529383 3.631769 3.688125 28 C 4.185431 4.691581 3.804259 4.784190 4.697674 29 C 4.494136 5.048807 4.347020 5.135726 5.138162 30 C 4.200517 4.366722 3.844401 4.425715 4.666243 31 C 3.551875 3.092120 2.557075 3.118732 3.625089 32 H 3.131246 4.454038 5.157543 6.595830 7.552597 33 H 1.080664 2.847597 3.526524 4.801369 5.821340 34 H 4.364742 2.663511 1.921354 2.472135 3.048942 35 H 4.863028 2.745061 2.170143 1.093044 2.158205 36 H 8.081079 5.685933 5.840124 4.953267 5.697654 37 H 8.534813 6.468574 6.753666 6.299220 7.052476 38 H 9.998031 8.254008 8.482716 8.257840 8.857732 39 H 8.554661 7.242243 6.880379 7.045075 7.164537 40 H 6.798186 5.117219 4.578735 4.582193 4.735977 41 H 3.863775 3.802600 2.722960 3.875163 3.838175 42 H 5.318141 6.093953 5.431341 6.189485 6.109495 43 H 4.863888 5.049449 4.694522 5.099555 5.379638 44 H 2.727866 1.090508 2.193506 2.811139 4.225810 45 H 3.309894 1.091115 2.181702 2.753211 4.188188 46 H 5.988420 4.210902 2.772400 2.166508 1.092399 47 H 6.772870 4.711505 3.507575 2.172276 1.092945 48 H 5.768978 4.233587 2.815854 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726415 6.610153 5.692775 0.000000 20 C 3.590448 2.535615 1.466761 4.226117 0.000000 21 C 4.716929 3.032160 2.500745 3.716796 1.403202 22 C 5.971900 4.410158 3.771767 2.451249 2.424116 23 C 6.314502 5.205639 4.263852 1.428932 2.797185 24 C 5.532192 4.942879 3.760028 2.451194 2.424734 25 C 4.148585 3.760438 2.481919 3.717146 1.402993 26 C 3.850543 6.217395 5.715598 10.202035 6.705090 27 C 4.868774 7.214293 6.515895 10.419014 7.308433 28 C 6.129091 8.515550 7.875197 11.751066 8.693016 29 C 6.577130 8.977058 8.523960 12.809247 9.494926 30 C 5.864788 8.201903 7.933821 12.641622 9.044844 31 C 4.514010 6.830173 6.574582 11.406408 7.713088 32 H 6.758707 7.926861 7.031291 8.800937 7.105705 33 H 5.676863 7.564049 7.156354 11.193140 8.008728 34 H 2.412579 4.131547 3.108342 7.020825 3.706416 35 H 2.121051 4.272452 4.332268 9.781110 5.694182 36 H 3.491442 1.081058 2.215522 6.611645 2.942264 37 H 4.824479 2.746881 2.727973 4.584402 2.163215 38 H 6.862376 5.077625 4.648240 2.673125 3.409001 39 H 6.175216 5.882383 4.631249 2.673440 3.409764 40 H 3.766964 4.026881 2.681387 4.593311 2.152999 41 H 4.889194 7.110245 6.236242 9.646793 6.839691 42 H 7.644922 10.048576 9.603925 13.824368 10.567541 43 H 6.510088 8.765726 8.639055 13.542079 9.826073 44 H 3.359281 5.080066 4.953190 9.799775 6.063423 45 H 2.559110 3.872545 3.486212 8.044703 4.415634 46 H 2.756284 4.797753 4.168789 8.517902 5.050189 47 H 2.702931 4.532664 4.420974 9.432966 5.596818 48 H 3.435156 5.726838 5.396878 10.189246 6.502772 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411227 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967979 8.999645 8.949176 7.849388 6.649530 27 C 8.626953 9.520552 9.268559 8.057358 6.989108 28 C 10.013251 10.904854 10.627432 9.395442 8.354289 29 C 10.780190 11.772929 11.622214 10.444005 9.319460 30 C 10.267462 11.363565 11.376843 10.291309 9.073640 31 C 8.911899 10.034652 10.110749 9.076578 7.823969 32 H 7.865376 8.297412 8.020965 7.270812 6.783065 33 H 9.012762 9.970619 10.030389 9.139846 8.091161 34 H 5.029805 5.920528 5.767949 4.661177 3.470787 35 H 6.797959 8.064103 8.383658 7.524502 6.151328 36 H 2.940043 4.261536 5.278861 5.290431 4.290539 37 H 1.085433 2.135515 3.390983 3.878746 3.406596 38 H 2.149492 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144949 1.084694 41 H 8.174261 8.951529 8.567823 7.305561 6.341037 42 H 11.858756 12.839034 12.658815 11.460794 10.359804 43 H 11.003318 12.152299 12.248384 11.207900 9.956661 44 H 7.008998 8.164334 8.485005 7.726785 6.498041 45 H 5.334389 6.431923 6.740074 6.042509 4.861862 46 H 6.414691 7.393623 7.255638 6.089192 4.861870 47 H 6.811100 7.960420 8.092333 7.110066 5.798247 48 H 7.818067 8.910432 8.888891 7.764421 6.488263 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396676 2.382780 2.726772 2.397722 1.386502 32 H 5.507304 5.412237 6.187562 6.972863 7.047383 33 H 3.029399 3.508776 3.876228 3.858900 3.416974 34 H 3.192588 3.612354 4.998963 5.878810 5.632095 35 H 2.761865 4.048079 5.009120 5.062318 4.101977 36 H 7.271814 8.289962 9.586953 10.019025 9.199570 37 H 8.272367 9.073388 10.446773 11.099634 10.461947 38 H 9.975264 10.539596 11.924888 12.764243 12.310583 39 H 8.075252 8.096823 9.378977 10.520021 10.510155 40 H 5.840291 6.067379 7.410404 8.422127 8.265132 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383489 2.165420 1.084906 44 H 2.739426 3.977593 4.907960 4.960363 4.030936 45 H 3.453172 4.465102 5.683948 6.108619 5.413805 46 H 3.330034 3.685491 4.786079 5.491234 5.257726 47 H 4.009205 4.748954 5.679607 6.002461 5.433543 48 H 2.665091 3.207622 3.966938 4.283529 3.885935 31 32 33 34 35 31 C 0.000000 32 H 6.363739 0.000000 33 H 2.966038 4.162851 0.000000 34 H 4.428285 4.985620 4.936295 0.000000 35 H 2.822191 7.099961 4.713791 3.478325 0.000000 36 H 7.829351 8.731957 8.488230 5.171439 5.219358 37 H 9.082494 8.325748 9.186865 5.558687 6.815444 38 H 10.966879 9.046312 10.806828 6.942789 8.936767 39 H 9.374285 7.323931 9.421134 4.961533 8.060669 40 H 7.073770 6.435767 7.515801 2.703043 5.604243 41 H 3.371248 5.057629 4.094047 3.176236 4.531426 42 H 3.392061 7.729962 4.620951 6.934225 6.071503 43 H 2.137773 7.851824 3.940338 6.552803 4.572817 44 H 2.797349 5.163322 2.684256 3.641854 2.564916 45 H 4.096411 4.613591 3.793028 2.552826 3.055630 46 H 4.260106 7.310226 6.158655 2.615573 3.063796 47 H 4.433333 8.529888 6.745867 3.862378 2.517328 48 H 3.079622 7.765004 5.621531 3.717258 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324845 0.000000 38 H 4.726961 2.462525 0.000000 39 H 6.304209 4.963924 4.307898 0.000000 40 H 4.757361 4.302272 4.962781 2.477741 0.000000 41 H 8.185450 8.732004 9.991587 7.243211 5.377442 42 H 11.087158 12.184157 13.834832 11.494577 9.442846 43 H 9.714931 11.114601 13.068614 11.478519 9.188234 44 H 5.965975 7.011597 8.965296 8.253409 6.074688 45 H 4.771303 5.428329 7.243978 6.627390 4.575218 46 H 5.813990 6.860846 8.424718 6.308647 3.967740 47 H 5.432688 7.011837 8.900465 7.515353 5.117006 48 H 6.732076 8.111632 9.907421 8.018037 5.634601 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465625 5.956977 4.509831 0.000000 45 H 4.539666 7.164246 6.067666 1.773165 0.000000 46 H 3.523840 6.455148 6.092756 4.758796 4.400551 47 H 4.916976 6.925706 6.014403 4.911379 4.844920 48 H 3.563083 5.188412 4.586177 4.420200 4.745668 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327058 0.0737501 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8659407767 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8115343421 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= -0.000028 -0.000002 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3106. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 1327 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2920. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3094 1479. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000003067 -0.000001858 2 9 -0.000000641 -0.000001521 -0.000001166 3 9 0.000002195 0.000002619 0.000001247 4 8 0.000000594 0.000001025 -0.000000097 5 7 -0.000002234 0.000001078 0.000000820 6 7 -0.000001980 0.000001134 0.000001154 7 7 -0.000002945 0.000002271 0.000001816 8 7 0.000000267 -0.000000936 -0.000000659 9 7 0.000000073 0.000001985 0.000001198 10 6 -0.000002765 0.000002293 0.000002148 11 6 -0.000002380 0.000000843 0.000001094 12 6 -0.000001400 -0.000000406 0.000000111 13 6 0.000000165 -0.000000026 -0.000000142 14 6 0.000000696 -0.000001336 -0.000000916 15 6 0.000002276 -0.000001020 -0.000001006 16 6 0.000000360 -0.000001743 -0.000001165 17 6 -0.000000438 -0.000002508 -0.000001647 18 6 0.000000093 -0.000001372 -0.000000778 19 6 0.000000203 0.000001396 0.000000903 20 6 0.000000029 -0.000000669 -0.000000384 21 6 -0.000000722 -0.000001010 -0.000000660 22 6 -0.000000498 -0.000000470 -0.000000154 23 6 -0.000000053 0.000000737 0.000000513 24 6 0.000000759 0.000001097 0.000000564 25 6 0.000000748 0.000000376 0.000000107 26 6 0.000000731 0.000000087 0.000000192 27 6 0.000001193 0.000001209 0.000000624 28 6 0.000001251 0.000001634 0.000000877 29 6 0.000001194 0.000000834 0.000000318 30 6 0.000000513 -0.000000240 -0.000000216 31 6 0.000000130 -0.000000427 -0.000000430 32 1 -0.000002958 0.000003077 0.000002473 33 1 -0.000002264 0.000000692 0.000000890 34 1 0.000000617 0.000000324 0.000000311 35 1 0.000000339 -0.000002063 -0.000001288 36 1 -0.000000638 -0.000003157 -0.000001855 37 1 -0.000001295 -0.000001861 -0.000000967 38 1 -0.000001222 -0.000000671 -0.000000214 39 1 0.000001377 0.000001922 0.000000999 40 1 0.000001316 0.000000725 0.000000198 41 1 0.000001480 0.000001800 0.000000966 42 1 0.000001349 0.000001132 0.000000527 43 1 0.000000129 -0.000000817 -0.000000544 44 1 -0.000001773 -0.000001074 -0.000000275 45 1 -0.000001684 -0.000000518 -0.000000040 46 1 0.000002733 -0.000000446 -0.000000763 47 1 0.000002724 -0.000001964 -0.000001739 48 1 0.000002603 -0.000000964 -0.000001089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003157 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 0.000000841 RMS 0.000000111 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= -5.46D-12 DEPred=-2.17D-11 R= 2.52D-01 Trust test= 2.52D-01 RLast= 9.62D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-1.45324052D-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= 2.39759522D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002749 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 0.00000 0.00000 0.00000 0.00000 3.27922 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56181 0.00000 0.00000 -0.00000 -0.00000 2.56181 R4 2.54428 0.00000 0.00000 0.00000 0.00000 2.54429 R5 2.65515 -0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.84976 0.00000 0.00000 0.00000 0.00000 1.84976 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54119 -0.00000 0.00000 -0.00000 -0.00000 2.54119 R9 2.72580 -0.00000 0.00000 -0.00000 -0.00000 2.72580 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49830 -0.00000 0.00000 -0.00000 -0.00000 2.49830 R13 2.46475 -0.00000 0.00000 -0.00000 -0.00000 2.46475 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06076 -0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70029 0.00000 0.00000 0.00000 0.00000 2.70029 R33 2.65167 -0.00000 0.00000 -0.00000 -0.00000 2.65167 R34 2.65127 -0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65140 -0.00000 0.00000 -0.00000 -0.00000 2.65140 R38 2.05055 -0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64971 -0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 -0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 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 1.56443 0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85047 0.00000 0.00000 0.00000 0.00000 1.85047 A3 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11243 0.00000 0.00000 0.00000 0.00000 2.11244 A5 2.25108 -0.00000 0.00000 -0.00000 -0.00000 2.25108 A6 1.78642 -0.00000 0.00000 -0.00000 -0.00000 1.78642 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96125 0.00000 0.00000 0.00000 0.00000 1.96125 A9 2.01067 -0.00000 0.00000 0.00000 0.00000 2.01067 A10 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15103 -0.00000 0.00000 -0.00000 -0.00000 2.15103 A12 1.92756 0.00000 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 1.94258 -0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90267 0.00000 0.00000 -0.00000 -0.00000 1.90267 A17 1.86640 0.00000 0.00000 0.00000 0.00000 1.86640 A18 1.93475 0.00000 0.00000 -0.00000 -0.00000 1.93474 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89779 -0.00000 0.00000 -0.00000 -0.00000 1.89779 A21 1.91674 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000177 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.390358D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995443 7.984299 6.706317 2 9 0 -2.014303 10.796735 2.824206 3 9 0 2.463750 9.476361 0.054291 4 8 0 1.049214 8.394194 4.507369 5 7 0 1.083032 11.160041 5.095506 6 7 0 2.108705 10.875576 5.924524 7 7 0 2.700842 12.490064 4.453909 8 7 0 -0.529434 7.361494 6.476605 9 7 0 3.814985 4.264223 11.912591 10 6 0 3.051102 11.699999 5.501633 11 6 0 1.454047 12.115009 4.224470 12 6 0 -0.144468 10.404107 5.144612 13 6 0 -0.084090 9.167661 4.204845 14 6 0 -1.387655 8.322018 4.372607 15 6 0 -1.376627 7.099755 3.447388 16 6 0 -1.519685 7.874235 5.800092 17 6 0 -2.201417 7.296719 8.061962 18 6 0 -0.888170 7.035718 7.764636 19 6 0 3.016085 4.736447 11.211058 20 6 0 0.111760 6.450620 8.664184 21 6 0 -0.089855 6.417306 10.052426 22 6 0 0.857271 5.852850 10.892013 23 6 0 2.034526 5.316014 10.349379 24 6 0 2.251845 5.351020 8.964597 25 6 0 1.295140 5.914784 8.134201 26 6 0 0.062860 9.644521 2.768864 27 6 0 1.203654 9.323510 2.033396 28 6 0 1.350580 9.800495 0.738779 29 6 0 0.394190 10.599687 0.128434 30 6 0 -0.749336 10.926288 0.851622 31 6 0 -0.894012 10.448221 2.145031 32 1 0 4.024371 11.736145 5.972211 33 1 0 0.792753 12.501759 3.462270 34 1 0 0.850015 7.941961 5.352327 35 1 0 -2.242500 8.956743 4.125406 36 1 0 -2.739547 7.104413 8.979633 37 1 0 -0.985672 6.851876 10.484660 38 1 0 0.697493 5.832419 11.965097 39 1 0 3.163807 4.934623 8.549070 40 1 0 1.454549 5.937030 7.061515 41 1 0 1.972611 8.706132 2.481053 42 1 0 0.543403 10.955660 -0.885221 43 1 0 -1.529813 11.547838 0.425533 44 1 0 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6.302318 9.520368 4.940261 5.874752 18 C 2.541740 6.310410 8.754514 4.026003 5.293385 19 C 8.184113 11.505268 12.134468 7.885882 9.077402 20 C 3.979965 7.583811 9.424288 4.683525 5.988111 21 C 4.700464 8.667760 10.762965 5.996100 6.959903 22 C 6.075075 9.888248 11.539793 6.874514 7.862362 23 C 6.759603 10.151825 11.112225 6.676459 7.915881 24 C 6.290311 9.249877 9.821247 5.529386 7.076773 25 C 4.973013 7.936114 8.907044 4.400212 6.065589 26 C 5.254816 2.375976 3.627872 2.357671 2.958178 27 C 6.423558 3.626433 2.351183 2.647267 3.572662 28 C 7.602499 4.082148 1.346378 4.033705 4.571763 29 C 7.848466 3.620339 2.355936 4.946547 5.045821 30 C 6.926598 2.346916 3.614131 4.796954 4.628474 31 C 5.593948 1.355652 4.073115 3.684535 3.622250 32 H 7.993312 6.874446 6.524105 4.708074 3.122816 33 H 6.729169 3.345713 4.853821 4.246186 2.133525 34 H 4.077086 4.769219 5.746974 0.978850 3.236710 35 H 2.858964 2.265119 6.244418 3.361210 4.105456 36 H 2.451050 7.214465 10.600102 6.001615 6.793134 37 H 4.426899 8.677704 11.295088 6.499808 7.202971 38 H 6.776661 10.749612 12.580353 7.893295 8.701924 39 H 7.115661 9.692845 9.658092 5.724988 7.417045 40 H 4.911202 7.321506 7.914956 3.567297 5.593126 41 H 6.561666 4.514849 2.592999 2.248539 3.694373 42 H 8.887287 4.508543 2.599758 5.991409 6.008500 43 H 7.368523 2.559788 4.514131 5.766995 5.365258 44 H 4.108696 2.313066 6.128138 3.364916 2.072394 45 H 3.472757 3.844709 6.735614 2.717702 2.046492 46 H 4.221845 4.646604 5.538222 2.604085 5.144199 47 H 3.518549 4.379305 6.626881 3.933269 5.938442 48 H 4.646069 3.475181 4.927566 3.337888 5.216110 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428695 6.389695 0.000000 9 N 9.081757 11.159646 7.616889 0.000000 10 C 1.321598 1.358164 5.709066 9.847572 0.000000 11 C 2.203397 1.322046 5.621585 11.239042 2.086615 12 C 2.430501 3.595007 3.343636 9.958965 3.466766 13 C 3.268428 4.342377 2.936232 9.932564 4.233654 14 C 4.599308 5.839094 2.466973 10.019207 5.691047 15 C 5.704434 6.833320 3.156326 10.327281 6.707231 16 C 4.710493 6.397728 1.304289 8.879951 5.968051 17 C 5.996166 8.001313 2.305012 7.760184 7.316632 18 C 5.206897 7.320642 1.376171 6.856120 6.511111 19 C 8.152281 10.289656 6.471215 1.163350 9.004989 20 C 5.574384 7.804142 2.454857 5.389467 6.796869 21 C 6.461378 8.718358 3.724409 4.831537 7.647364 22 C 7.174246 9.428708 4.867729 3.509043 8.249742 23 C 7.105883 9.309540 5.075062 2.592283 8.080182 24 C 6.307396 8.456586 4.238823 3.509302 7.276020 25 C 5.491267 7.665171 2.858263 4.832204 6.594128 26 C 3.957167 4.230300 4.394356 11.253168 4.541212 27 C 4.285896 4.257641 5.157054 11.402365 4.592323 28 C 5.350001 4.781127 6.511976 12.711321 5.402284 29 C 6.050648 5.253942 7.185976 13.809645 6.094353 30 C 5.822827 5.227389 6.663074 13.695297 6.055127 31 C 4.845980 4.735295 5.331354 12.482857 5.328945 32 H 2.100625 2.150666 6.334755 9.547857 1.081667 33 H 3.230928 2.150416 6.103828 12.181905 3.146738 34 H 3.243117 4.991788 1.871850 8.084174 4.357743 35 H 5.084460 6.085137 3.317763 10.924885 6.118960 36 H 6.860096 8.892988 3.349006 7.722099 8.169915 37 H 6.823501 9.041543 4.066001 5.637485 8.039303 38 H 7.994590 10.235018 5.828119 3.490093 9.041258 39 H 6.580000 8.606356 4.881070 3.490951 7.420909 40 H 5.109785 7.162060 2.511455 5.648263 6.180131 41 H 4.072163 4.329044 4.902317 10.586728 4.387515 42 H 6.987790 5.959467 8.262293 14.807517 6.901775 43 H 6.627945 5.917266 7.425746 14.614048 6.839205 44 H 3.262680 3.967534 4.052626 10.891564 4.125050 45 H 2.527360 4.201095 2.745523 9.134490 3.762622 46 H 5.591146 6.853134 2.959125 9.580186 6.575815 47 H 6.617723 7.836889 3.472847 10.541528 7.685004 48 H 6.028952 6.810022 4.157514 11.270936 6.880136 11 12 13 14 15 11 C 0.000000 12 C 2.515770 0.000000 13 C 3.324622 1.554222 0.000000 14 C 4.741729 2.544916 1.562861 0.000000 15 C 5.811139 3.913761 2.553551 1.532996 0.000000 16 C 5.413855 2.953155 2.505732 1.501884 2.481028 17 C 7.162728 4.732635 4.781301 3.914689 4.691840 18 C 6.619513 4.331704 4.226563 3.661955 4.345264 19 C 10.280834 8.883312 8.850636 8.888963 9.227985 20 C 7.321072 5.299349 5.225549 4.916097 5.463664 21 C 8.295332 6.323307 6.462096 6.129646 6.763730 22 C 9.166619 7.399327 7.522788 7.323874 7.871944 23 C 9.169395 7.597783 7.555065 7.514598 7.902858 24 C 8.298002 6.772613 6.532884 6.569563 6.831067 25 C 7.331715 5.582485 5.284252 5.209775 5.523469 26 C 3.187084 2.502825 1.520208 2.534757 3.001391 27 C 3.557522 3.558761 2.529380 3.631773 3.688131 28 C 4.185417 4.691575 3.804257 4.784196 4.697682 29 C 4.494108 5.048806 4.347020 5.135733 5.138168 30 C 4.200483 4.366727 3.844403 4.425721 4.666246 31 C 3.551849 3.092127 2.557077 3.118736 3.625089 32 H 3.131246 4.454039 5.157533 6.595833 7.552590 33 H 1.080664 2.847595 3.526540 4.801366 5.821346 34 H 4.364773 2.663513 1.921355 2.472137 3.048940 35 H 4.863015 2.745064 2.170145 1.093044 2.158205 36 H 8.081082 5.685930 5.840123 4.953268 5.697658 37 H 8.534798 6.468546 6.753649 6.299214 7.052480 38 H 9.998031 8.253984 8.482701 8.257836 8.857736 39 H 8.554729 7.242256 6.880388 7.045076 7.164531 40 H 6.798253 5.117240 4.578749 4.582196 4.735969 41 H 3.863787 3.802590 2.722956 3.875165 3.838182 42 H 5.318110 6.093952 5.431341 6.189492 6.109502 43 H 4.863848 5.049456 4.694524 5.099560 5.379639 44 H 2.727856 1.090508 2.193505 2.811130 4.225803 45 H 3.309892 1.091115 2.181703 2.753223 4.188197 46 H 5.988431 4.210901 2.772398 2.166508 1.092399 47 H 6.772869 4.711507 3.507575 2.172276 1.092945 48 H 5.768974 4.233586 2.815853 2.172032 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726414 6.610153 5.692775 0.000000 20 C 3.590448 2.535615 1.466761 4.226117 0.000000 21 C 4.716928 3.032163 2.500745 3.716796 1.403202 22 C 5.971899 4.410161 3.771767 2.451249 2.424116 23 C 6.314501 5.205639 4.263852 1.428932 2.797185 24 C 5.532191 4.942877 3.760028 2.451194 2.424733 25 C 4.148585 3.760435 2.481918 3.717146 1.402993 26 C 3.850545 6.217395 5.715597 10.202028 6.705086 27 C 4.868775 7.214291 6.515891 10.418999 7.308425 28 C 6.129093 8.515550 7.875193 11.751048 8.693007 29 C 6.577135 8.977062 8.523961 12.809234 9.494922 30 C 5.864795 8.201909 7.933825 12.641616 9.044844 31 C 4.514016 6.830179 6.574585 11.406405 7.713089 32 H 6.758736 7.926915 7.031348 8.801018 7.105772 33 H 5.676861 7.564037 7.156358 11.193167 8.008741 34 H 2.412583 4.131549 3.108343 7.020820 3.706415 35 H 2.121051 4.272452 4.332267 9.781109 5.694181 36 H 3.491443 1.081058 2.215521 6.611643 2.942263 37 H 4.824475 2.746886 2.727972 4.584403 2.163214 38 H 6.862374 5.077629 4.648240 2.673125 3.409001 39 H 6.175217 5.882381 4.631248 2.673439 3.409764 40 H 3.766964 4.026877 2.681386 4.593311 2.152999 41 H 4.889192 7.110239 6.236233 9.646773 6.839679 42 H 7.644927 10.048580 9.603925 13.824353 10.567536 43 H 6.510095 8.765735 8.639060 13.542075 9.826075 44 H 3.359268 5.080046 4.953173 9.799760 6.063406 45 H 2.559124 3.872551 3.486213 8.044688 4.415627 46 H 2.756283 4.797755 4.168790 8.517901 5.050189 47 H 2.702931 4.532669 4.420977 9.432967 5.596821 48 H 3.435155 5.726841 5.396879 10.189244 6.502772 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411227 1.403059 0.000000 24 C 2.793545 2.431378 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967968 8.999633 8.949170 7.849389 6.649533 27 C 8.626936 9.520533 9.268546 8.057352 6.989106 28 C 10.013234 10.904834 10.627417 9.395435 8.354286 29 C 10.780178 11.772915 11.622204 10.444001 9.319460 30 C 10.267455 11.363556 11.376838 10.291310 9.073644 31 C 8.911894 10.034646 10.110747 9.076583 7.823976 32 H 7.865434 8.297477 8.021045 7.270904 6.783151 33 H 9.012753 9.970618 10.030414 9.139892 8.091203 34 H 5.029797 5.920520 5.767945 4.661180 3.470794 35 H 6.797955 8.064100 8.383657 7.524503 6.151329 36 H 2.940047 4.261539 5.278859 5.290426 4.290534 37 H 1.085433 2.135516 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144950 1.084695 41 H 8.174239 8.951505 8.567805 7.305552 6.341031 42 H 11.858744 12.839019 12.658803 11.460789 10.359803 43 H 11.003314 12.152294 12.248382 11.207903 9.956667 44 H 7.008968 8.164307 8.484989 7.726782 6.498040 45 H 5.334368 6.431901 6.740061 6.042507 4.861865 46 H 6.414694 7.393625 7.255637 6.089187 4.861865 47 H 6.811108 7.960428 8.092334 7.110060 5.798240 48 H 7.818068 8.910432 8.888889 7.764417 6.488260 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789203 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507258 5.412163 6.187464 6.972767 7.047310 33 H 3.029417 3.508815 3.876261 3.858911 3.416962 34 H 3.192586 3.612346 4.998954 5.878805 5.632094 35 H 2.761870 4.048086 5.009130 5.062330 4.101988 36 H 7.271814 8.289960 9.586953 10.019031 9.199578 37 H 8.272351 9.073366 10.446752 11.099618 10.461936 38 H 9.975249 10.539573 11.924864 12.764225 12.310571 39 H 8.075258 8.096823 9.378974 10.520021 10.510160 40 H 5.840303 6.067386 7.410409 8.422134 8.265142 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383488 2.165421 1.084906 44 H 2.739434 3.977599 4.907969 4.960379 4.030954 45 H 3.453173 4.465092 5.683939 6.108619 5.413814 46 H 3.330033 3.685494 4.786082 5.491236 5.257725 47 H 4.009208 4.748961 5.679616 6.002470 5.433548 48 H 2.665092 3.207632 3.966949 4.283537 3.885936 31 32 33 34 35 31 C 0.000000 32 H 6.363690 0.000000 33 H 2.966027 4.162851 0.000000 34 H 4.428286 4.985641 4.936329 0.000000 35 H 2.822199 7.099960 4.713771 3.478328 0.000000 36 H 7.829357 8.732016 8.488214 5.171440 5.219358 37 H 9.082483 8.325791 9.186835 5.558675 6.815438 38 H 10.966869 9.046368 10.806815 6.942778 8.936762 39 H 9.374294 7.324034 9.421198 4.961541 8.060671 40 H 7.073782 6.435860 7.515863 2.703060 5.604246 41 H 3.371248 5.057557 4.094098 3.176223 4.531430 42 H 3.392062 7.729856 4.620960 6.934219 6.071516 43 H 2.137773 7.851755 3.940310 6.552803 4.572828 44 H 2.797366 5.163324 2.684240 3.641853 2.564908 45 H 4.096424 4.613601 3.793021 2.552824 3.055648 46 H 4.260104 7.310221 6.158674 2.615569 3.063796 47 H 4.433335 8.529888 6.745867 3.862377 2.517328 48 H 3.079620 7.764980 5.621536 3.717255 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324857 0.000000 38 H 4.726967 2.462525 0.000000 39 H 6.304203 4.963924 4.307898 0.000000 40 H 4.757353 4.302272 4.962781 2.477742 0.000000 41 H 8.185443 8.731977 9.991559 7.243208 5.377448 42 H 11.087164 12.184141 13.834812 11.494575 9.442852 43 H 9.714942 11.114593 13.068605 11.478525 9.188244 44 H 5.965955 7.011556 8.965262 8.253415 6.074699 45 H 4.771308 5.428300 7.243949 6.627394 4.575234 46 H 5.813993 6.860851 8.424722 6.308639 3.967729 47 H 5.432696 7.011850 8.900476 7.515343 5.116991 48 H 6.732080 8.111635 9.907423 8.018031 5.634595 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465626 5.956993 4.509852 0.000000 45 H 4.539647 7.164246 6.067680 1.773165 0.000000 46 H 3.523844 6.455150 6.092754 4.758789 4.400554 47 H 4.916983 6.925716 6.014406 4.911372 4.844933 48 H 3.563094 5.188420 4.586175 4.420196 4.745675 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327058 0.0737501 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8661048430 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8116983428 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= 0.000029 0.000002 -0.000006 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 3500. 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 4.00D-15 for 3500. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2428 95. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000184 -0.000002961 -0.000001908 2 9 -0.000000354 -0.000001670 -0.000000666 3 9 0.000002029 0.000002639 0.000001345 4 8 0.000000657 0.000000463 0.000000861 5 7 -0.000001827 0.000000278 0.000000781 6 7 -0.000002527 0.000001755 0.000001493 7 7 -0.000002693 0.000002035 0.000001938 8 7 0.000000610 -0.000000841 -0.000000628 9 7 0.000000186 0.000001960 0.000001272 10 6 -0.000002669 0.000002306 0.000001751 11 6 -0.000002389 0.000001464 0.000001223 12 6 -0.000001452 -0.000000317 -0.000000067 13 6 0.000000097 -0.000000311 -0.000000119 14 6 0.000000825 -0.000001253 -0.000001009 15 6 0.000002317 -0.000001276 -0.000001282 16 6 0.000000376 -0.000001500 -0.000001035 17 6 -0.000000289 -0.000002592 -0.000001465 18 6 -0.000000060 -0.000001401 -0.000000997 19 6 -0.000000003 0.000001412 0.000000838 20 6 0.000000026 -0.000000683 -0.000000488 21 6 -0.000000666 -0.000001108 -0.000000433 22 6 -0.000000842 -0.000000294 -0.000000094 23 6 0.000000221 0.000000660 0.000000347 24 6 0.000000839 0.000001092 0.000000550 25 6 0.000000792 0.000000441 0.000000139 26 6 0.000000257 0.000000278 -0.000000157 27 6 0.000001157 0.000001311 0.000000552 28 6 0.000001694 0.000001523 0.000000607 29 6 0.000001043 0.000000890 0.000000377 30 6 0.000000389 -0.000000198 -0.000000225 31 6 0.000000182 -0.000000658 -0.000000308 32 1 -0.000003049 0.000003029 0.000002491 33 1 -0.000002329 0.000000693 0.000000814 34 1 0.000000486 0.000000589 0.000000067 35 1 0.000000370 -0.000001899 -0.000001369 36 1 -0.000000760 -0.000003130 -0.000001899 37 1 -0.000001299 -0.000001908 -0.000000969 38 1 -0.000001243 -0.000000690 -0.000000213 39 1 0.000001375 0.000001943 0.000000967 40 1 0.000001343 0.000000689 0.000000226 41 1 0.000001428 0.000001889 0.000000855 42 1 0.000001383 0.000001152 0.000000435 43 1 0.000000181 -0.000000818 -0.000000552 44 1 -0.000001901 -0.000000968 -0.000000378 45 1 -0.000001732 -0.000000741 -0.000000150 46 1 0.000002686 -0.000000417 -0.000000757 47 1 0.000002729 -0.000001896 -0.000001696 48 1 0.000002589 -0.000000960 -0.000001066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003130 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 0.000000899 RMS 0.000000118 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= -9.09D-13 DEPred=-2.39D-11 R= 3.80D-02 Trust test= 3.80D-02 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-1.64944620D-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= 2.39759562D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002871 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 -0.00000 0.00000 -0.00000 -0.00000 3.27922 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56181 -0.00000 0.00000 0.00000 0.00000 2.56181 R4 2.54429 -0.00000 0.00000 -0.00000 -0.00000 2.54428 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.84976 -0.00000 0.00000 -0.00000 -0.00000 1.84976 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54119 0.00000 0.00000 0.00000 0.00000 2.54119 R9 2.72580 0.00000 0.00000 0.00000 0.00000 2.72580 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49830 0.00000 0.00000 0.00000 0.00000 2.49830 R13 2.46475 0.00000 0.00000 0.00000 0.00000 2.46475 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 -0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06076 0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 -0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70029 -0.00000 0.00000 -0.00000 -0.00000 2.70029 R33 2.65167 0.00000 0.00000 0.00000 0.00000 2.65167 R34 2.65127 0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65140 0.00000 0.00000 0.00000 0.00000 2.65140 R38 2.05055 0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64971 -0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 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 1.56443 -0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85047 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.03241 D103 0.00100 -0.00000 0.00000 -0.00000 -0.00000 0.00100 D104 3.13693 -0.00000 0.00000 0.00000 0.00000 3.13693 D105 -0.02773 0.00000 0.00000 0.00000 0.00000 -0.02773 D106 3.10240 0.00000 0.00000 0.00000 0.00000 3.10241 D107 -3.13141 0.00000 0.00000 0.00000 0.00000 -3.13141 D108 -0.00128 0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.13922 0.00000 0.00000 0.00000 0.00000 3.13922 D110 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D111 0.00334 0.00000 0.00000 0.00000 0.00000 0.00334 D112 -3.13584 0.00000 0.00000 -0.00000 -0.00000 -3.13584 D113 -3.14004 0.00000 0.00000 -0.00000 -0.00000 -3.14004 D114 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D115 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 D116 3.14016 -0.00000 0.00000 -0.00000 -0.00000 3.14016 D117 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D120 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D121 3.13079 -0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000184 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.648562D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995439 7.984304 6.706312 2 9 0 -2.014303 10.796740 2.824216 3 9 0 2.463716 9.476348 0.054257 4 8 0 1.049216 8.394200 4.507365 5 7 0 1.083041 11.160031 5.095516 6 7 0 2.108682 10.875574 5.924576 7 7 0 2.700886 12.490025 4.453947 8 7 0 -0.529428 7.361503 6.476602 9 7 0 3.814987 4.264235 11.912595 10 6 0 3.051102 11.699978 5.501699 11 6 0 1.454094 12.114981 4.224475 12 6 0 -0.144469 10.404113 5.144601 13 6 0 -0.084089 9.167664 4.204837 14 6 0 -1.387651 8.322021 4.372602 15 6 0 -1.376625 7.099755 3.447386 16 6 0 -1.519679 7.874242 5.800088 17 6 0 -2.201413 7.296724 8.061957 18 6 0 -0.888165 7.035725 7.764633 19 6 0 3.016087 4.736458 11.211061 20 6 0 0.111765 6.450628 8.664181 21 6 0 -0.089864 6.417290 10.052422 22 6 0 0.857262 5.852836 10.892010 23 6 0 2.034530 5.316024 10.349379 24 6 0 2.251862 5.351054 8.964601 25 6 0 1.295158 5.914816 8.134204 26 6 0 0.062854 9.644521 2.768854 27 6 0 1.203640 9.323506 2.033376 28 6 0 1.350554 9.800487 0.738755 29 6 0 0.394160 10.599680 0.128419 30 6 0 -0.749357 10.926287 0.851617 31 6 0 -0.894022 10.448222 2.145029 32 1 0 4.024356 11.736122 5.972309 33 1 0 0.792829 12.501722 3.462246 34 1 0 0.850016 7.941971 5.352324 35 1 0 -2.242497 8.956746 4.125400 36 1 0 -2.739546 7.104417 8.979627 37 1 0 -0.985692 6.851839 10.484653 38 1 0 0.697472 5.832386 11.965092 39 1 0 3.163835 4.934676 8.549077 40 1 0 1.454577 5.937079 7.061519 41 1 0 1.972600 8.706126 2.481025 42 1 0 0.543364 10.955652 -0.885238 43 1 0 -1.529836 11.547839 0.425536 44 1 0 -0.974921 11.057099 4.874109 45 1 0 -0.276437 10.078956 6.177746 46 1 0 -0.498369 6.482904 3.651088 47 1 0 -2.273727 6.494759 3.601390 48 1 0 -1.346473 7.412748 2.400483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893168 0.000000 3 F 8.733751 5.428514 0.000000 4 O 4.621971 4.241502 4.796042 0.000000 5 N 5.414232 3.858021 5.491389 2.827877 0.000000 6 N 5.917990 5.159211 6.045207 3.047650 1.349147 7 N 7.604129 5.268419 5.338144 4.416633 2.190415 8 N 2.553793 5.229305 7.394457 2.726990 4.351582 9 N 9.344848 12.619543 13.023526 8.918718 10.074130 10 C 7.198471 5.800266 5.913051 3.990541 2.080815 11 C 6.558990 3.965887 5.037106 3.753420 1.344738 12 C 4.052462 3.005764 5.794391 2.422953 1.442430 13 C 4.016675 2.878494 4.879950 1.405045 2.474880 14 C 2.853986 2.985704 5.900305 2.441658 3.831609 15 C 3.744807 3.802982 5.648871 2.946837 5.025150 16 C 1.735287 4.200174 7.172779 2.922450 4.250527 17 C 1.714940 6.302306 9.520370 4.940260 5.874739 18 C 2.541740 6.310399 8.754521 4.026002 5.293367 19 C 8.184113 11.505260 12.134494 7.885886 9.077381 20 C 3.979965 7.583802 9.424301 4.683526 5.988090 21 C 4.700462 8.667757 10.762988 5.996110 6.959900 22 C 6.075073 9.888244 11.539819 6.874523 7.862355 23 C 6.759603 10.151817 11.112247 6.676462 7.915859 24 C 6.290313 9.249864 9.821260 5.529381 7.076735 25 C 4.973014 7.936100 8.907052 4.400204 6.065550 26 C 5.254812 2.375975 3.627872 2.357675 2.958194 27 C 6.423555 3.626432 2.351183 2.647277 3.572685 28 C 7.602494 4.082149 1.346378 4.033716 4.571793 29 C 7.848456 3.620339 2.355936 4.946555 5.045851 30 C 6.926586 2.346917 3.614131 4.796959 4.628499 31 C 5.593939 1.355652 4.073115 3.684537 3.622268 32 H 7.993273 6.874469 6.524225 4.708074 3.122816 33 H 6.729191 3.345749 4.853776 4.246145 2.133525 34 H 4.077082 4.769210 5.746986 0.978850 3.236690 35 H 2.858963 2.265112 6.244408 3.361209 4.105459 36 H 2.451049 7.214451 10.600104 6.001615 6.793121 37 H 4.426897 8.677705 11.295115 6.499823 7.202983 38 H 6.776659 10.749612 12.580384 7.893308 8.701927 39 H 7.115663 9.692829 9.658101 5.724976 7.416996 40 H 4.911206 7.321488 7.914955 3.567278 5.593071 41 H 6.561668 4.514847 2.592999 2.248552 3.694392 42 H 8.887276 4.508544 2.599758 5.991418 6.008531 43 H 7.368510 2.559791 4.514131 5.766999 5.365281 44 H 4.108714 2.313041 6.128130 3.364916 2.072396 45 H 3.472740 3.844679 6.735628 2.717707 2.046491 46 H 4.221842 4.646607 5.538217 2.604090 5.144196 47 H 3.518544 4.379308 6.626869 3.933271 5.938440 48 H 4.646066 3.475191 4.927551 3.337892 5.216117 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428663 6.389663 0.000000 9 N 9.081721 11.159582 7.616890 0.000000 10 C 1.321598 1.358164 5.709028 9.847506 0.000000 11 C 2.203397 1.322046 5.621564 11.239004 2.086615 12 C 2.430500 3.595007 3.343635 9.958972 3.466765 13 C 3.268441 4.342376 2.936232 9.932570 4.233662 14 C 4.599305 5.839093 2.466974 10.019210 5.691045 15 C 5.704441 6.833321 3.156328 10.327283 6.707236 16 C 4.710467 6.397712 1.304290 8.879952 5.968026 17 C 5.996123 8.001290 2.305012 7.760184 7.316590 18 C 5.206856 7.320609 1.376171 6.856120 6.511064 19 C 8.152242 10.289594 6.471216 1.163350 9.004924 20 C 5.574340 7.804097 2.454857 5.389467 6.796814 21 C 6.461348 8.718332 3.724411 4.831536 7.647322 22 C 7.174214 9.428673 4.867731 3.509043 8.249695 23 C 7.105841 9.309481 5.075063 2.592283 8.080117 24 C 6.307343 8.456508 4.238822 3.509302 7.275941 25 C 5.491211 7.665098 2.858261 4.832204 6.594052 26 C 3.957207 4.230325 4.394356 11.253176 4.541252 27 C 4.285961 4.257670 5.157058 11.402382 4.592385 28 C 5.350075 4.781178 6.511979 12.711342 5.402366 29 C 6.050714 5.254007 7.185976 13.809661 6.094435 30 C 5.822875 5.227450 6.663071 13.695306 6.055192 31 C 4.846013 4.735338 5.331350 12.482861 5.328990 32 H 2.100625 2.150666 6.334710 9.547771 1.081667 33 H 3.230928 2.150416 6.103815 12.181873 3.146738 34 H 3.243106 4.991752 1.871847 8.084179 4.357718 35 H 5.084456 6.085149 3.317764 10.924887 6.118963 36 H 6.860050 8.892966 3.349007 7.722100 8.169870 37 H 6.823481 9.041538 4.066006 5.637484 8.039278 38 H 7.994567 10.234995 5.828122 3.490093 9.041220 39 H 6.579941 8.606260 4.881068 3.490952 7.420818 40 H 5.109720 7.161971 2.511452 5.648263 6.180044 41 H 4.072231 4.329055 4.902325 10.586750 4.387572 42 H 6.987861 5.959539 8.262293 14.807535 6.901865 43 H 6.627986 5.917332 7.425742 14.614053 6.839267 44 H 3.262674 3.967540 4.052638 10.891579 4.125049 45 H 2.527348 4.201093 2.745518 9.134507 3.762614 46 H 5.591155 6.853125 2.959127 9.580189 6.575817 47 H 6.617722 7.836890 3.472848 10.541528 7.685004 48 H 6.028971 6.810035 4.157516 11.270939 6.880156 11 12 13 14 15 11 C 0.000000 12 C 2.515771 0.000000 13 C 3.324615 1.554222 0.000000 14 C 4.741730 2.544914 1.562860 0.000000 15 C 5.811138 3.913761 2.553552 1.532997 0.000000 16 C 5.413848 2.953153 2.505731 1.501884 2.481028 17 C 7.162723 4.732637 4.781303 3.914689 4.691837 18 C 6.619496 4.331707 4.226564 3.661955 4.345263 19 C 10.280798 8.883320 8.850641 8.888965 9.227987 20 C 7.321047 5.299353 5.225552 4.916098 5.463664 21 C 8.295327 6.323325 6.462108 6.129650 6.763728 22 C 9.166607 7.399344 7.522799 7.323878 7.871942 23 C 9.169360 7.597789 7.555070 7.514600 7.902859 24 C 8.297947 6.772607 6.532881 6.569563 6.831071 25 C 7.331663 5.582476 5.284247 5.209774 5.523474 26 C 3.187092 2.502825 1.520208 2.534754 3.001389 27 C 3.557524 3.558768 2.529383 3.631769 3.688125 28 C 4.185432 4.691581 3.804259 4.784190 4.697674 29 C 4.494137 5.048807 4.347020 5.135726 5.138162 30 C 4.200519 4.366722 3.844401 4.425715 4.666243 31 C 3.551877 3.092120 2.557075 3.118731 3.625089 32 H 3.131246 4.454038 5.157543 6.595830 7.552597 33 H 1.080664 2.847597 3.526524 4.801369 5.821340 34 H 4.364740 2.663511 1.921354 2.472135 3.048942 35 H 4.863028 2.745061 2.170143 1.093044 2.158205 36 H 8.081079 5.685933 5.840125 4.953267 5.697654 37 H 8.534813 6.468575 6.753667 6.299220 7.052476 38 H 9.998031 8.254008 8.482716 8.257841 8.857732 39 H 8.554658 7.242242 6.880379 7.045075 7.164537 40 H 6.798183 5.117218 4.578734 4.582193 4.735977 41 H 3.863775 3.802601 2.722960 3.875163 3.838175 42 H 5.318143 6.093953 5.431341 6.189484 6.109495 43 H 4.863890 5.049448 4.694522 5.099554 5.379638 44 H 2.727866 1.090508 2.193506 2.811139 4.225810 45 H 3.309894 1.091115 2.181701 2.753210 4.188188 46 H 5.988420 4.210903 2.772400 2.166508 1.092399 47 H 6.772870 4.711505 3.507575 2.172276 1.092945 48 H 5.768979 4.233587 2.815854 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726416 6.610153 5.692775 0.000000 20 C 3.590448 2.535615 1.466761 4.226117 0.000000 21 C 4.716929 3.032160 2.500745 3.716796 1.403202 22 C 5.971900 4.410158 3.771767 2.451249 2.424116 23 C 6.314502 5.205639 4.263852 1.428932 2.797185 24 C 5.532192 4.942879 3.760028 2.451194 2.424734 25 C 4.148585 3.760438 2.481919 3.717146 1.402993 26 C 3.850543 6.217395 5.715598 10.202036 6.705090 27 C 4.868774 7.214293 6.515896 10.419015 7.308434 28 C 6.129091 8.515550 7.875197 11.751067 8.693016 29 C 6.577130 8.977058 8.523960 12.809248 9.494926 30 C 5.864788 8.201902 7.933821 12.641623 9.044844 31 C 4.514009 6.830173 6.574581 11.406408 7.713087 32 H 6.758706 7.926858 7.031289 8.800933 7.105701 33 H 5.676863 7.564049 7.156354 11.193138 8.008728 34 H 2.412579 4.131547 3.108342 7.020825 3.706416 35 H 2.121051 4.272452 4.332268 9.781111 5.694182 36 H 3.491442 1.081058 2.215522 6.611645 2.942264 37 H 4.824479 2.746880 2.727973 4.584402 2.163215 38 H 6.862376 5.077625 4.648240 2.673125 3.409001 39 H 6.175216 5.882383 4.631249 2.673440 3.409764 40 H 3.766964 4.026881 2.681387 4.593311 2.152999 41 H 4.889195 7.110246 6.236242 9.646795 6.839692 42 H 7.644922 10.048575 9.603925 13.824369 10.567541 43 H 6.510087 8.765725 8.639054 13.542079 9.826072 44 H 3.359281 5.080067 4.953191 9.799776 6.063423 45 H 2.559109 3.872545 3.486212 8.044704 4.415634 46 H 2.756284 4.797752 4.168789 8.517903 5.050189 47 H 2.702931 4.532663 4.420974 9.432967 5.596818 48 H 3.435156 5.726838 5.396878 10.189246 6.502772 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411227 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967980 8.999645 8.949176 7.849388 6.649530 27 C 8.626954 9.520553 9.268560 8.057358 6.989109 28 C 10.013252 10.904855 10.627433 9.395443 8.354290 29 C 10.780191 11.772930 11.622215 10.444006 9.319460 30 C 10.267463 11.363565 11.376843 10.291309 9.073640 31 C 8.911899 10.034652 10.110749 9.076578 7.823969 32 H 7.865373 8.297409 8.020961 7.270808 6.783061 33 H 9.012762 9.970618 10.030388 9.139844 8.091159 34 H 5.029806 5.920528 5.767949 4.661177 3.470787 35 H 6.797959 8.064103 8.383658 7.524502 6.151328 36 H 2.940042 4.261536 5.278861 5.290431 4.290539 37 H 1.085433 2.135515 3.390983 3.878746 3.406596 38 H 2.149492 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144949 1.084694 41 H 8.174262 8.951530 8.567825 7.305562 6.341038 42 H 11.858757 12.839035 12.658815 11.460794 10.359804 43 H 11.003317 12.152299 12.248384 11.207900 9.956661 44 H 7.008999 8.164335 8.485005 7.726785 6.498042 45 H 5.334390 6.431924 6.740075 6.042509 4.861861 46 H 6.414690 7.393623 7.255638 6.089193 4.861871 47 H 6.811099 7.960420 8.092333 7.110067 5.798248 48 H 7.818067 8.910432 8.888891 7.764421 6.488263 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396676 2.382780 2.726772 2.397722 1.386502 32 H 5.507306 5.412241 6.187566 6.972867 7.047386 33 H 3.029399 3.508774 3.876227 3.858900 3.416975 34 H 3.192588 3.612355 4.998963 5.878810 5.632095 35 H 2.761864 4.048078 5.009120 5.062317 4.101977 36 H 7.271814 8.289962 9.586953 10.019025 9.199569 37 H 8.272368 9.073389 10.446774 11.099635 10.461948 38 H 9.975265 10.539597 11.924889 12.764244 12.310583 39 H 8.075252 8.096824 9.378978 10.520022 10.510155 40 H 5.840291 6.067379 7.410404 8.422127 8.265132 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383489 2.165420 1.084906 44 H 2.739426 3.977592 4.907959 4.960362 4.030934 45 H 3.453172 4.465102 5.683948 6.108618 5.413804 46 H 3.330034 3.685491 4.786080 5.491235 5.257726 47 H 4.009205 4.748954 5.679607 6.002461 5.433543 48 H 2.665091 3.207622 3.966938 4.283529 3.885935 31 32 33 34 35 31 C 0.000000 32 H 6.363741 0.000000 33 H 2.966039 4.162851 0.000000 34 H 4.428285 4.985618 4.936294 0.000000 35 H 2.822190 7.099961 4.713792 3.478325 0.000000 36 H 7.829350 8.731954 8.488231 5.171439 5.219358 37 H 9.082494 8.325746 9.186866 5.558688 6.815444 38 H 10.966879 9.046309 10.806828 6.942789 8.936767 39 H 9.374285 7.323926 9.421131 4.961533 8.060669 40 H 7.073769 6.435763 7.515799 2.703042 5.604243 41 H 3.371248 5.057632 4.094046 3.176237 4.531426 42 H 3.392061 7.729967 4.620951 6.934226 6.071503 43 H 2.137773 7.851827 3.940339 6.552803 4.572816 44 H 2.797348 5.163322 2.684257 3.641854 2.564916 45 H 4.096411 4.613591 3.793029 2.552826 3.055630 46 H 4.260106 7.310226 6.158655 2.615573 3.063796 47 H 4.433333 8.529888 6.745868 3.862378 2.517328 48 H 3.079622 7.765005 5.621531 3.717258 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324845 0.000000 38 H 4.726961 2.462525 0.000000 39 H 6.304209 4.963924 4.307898 0.000000 40 H 4.757361 4.302272 4.962781 2.477741 0.000000 41 H 8.185451 8.732005 9.991589 7.243212 5.377443 42 H 11.087158 12.184158 13.834832 11.494577 9.442846 43 H 9.714931 11.114601 13.068614 11.478519 9.188234 44 H 5.965976 7.011599 8.965298 8.253408 6.074688 45 H 4.771302 5.428330 7.243979 6.627390 4.575217 46 H 5.813990 6.860846 8.424718 6.308648 3.967740 47 H 5.432688 7.011836 8.900465 7.515354 5.117007 48 H 6.732076 8.111632 9.907421 8.018037 5.634602 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956555 2.523286 0.000000 44 H 4.465625 5.956976 4.509830 0.000000 45 H 4.539667 7.164246 6.067665 1.773165 0.000000 46 H 3.523840 6.455148 6.092757 4.758796 4.400550 47 H 4.916976 6.925706 6.014403 4.911379 4.844920 48 H 3.563082 5.188412 4.586177 4.420200 4.745668 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327058 0.0737501 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8659368061 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8115303747 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= -0.000030 -0.000002 0.000006 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 2385. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2770 368. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2385. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2769 367. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000249 -0.000003074 -0.000001855 2 9 -0.000000670 -0.000001510 -0.000001198 3 9 0.000002198 0.000002618 0.000001245 4 8 0.000000590 0.000001054 -0.000000162 5 7 -0.000002269 0.000001124 0.000000840 6 7 -0.000001957 0.000001097 0.000001121 7 7 -0.000002957 0.000002304 0.000001834 8 7 0.000000258 -0.000000933 -0.000000661 9 7 0.000000068 0.000001986 0.000001196 10 6 -0.000002768 0.000002291 0.000002156 11 6 -0.000002364 0.000000782 0.000001066 12 6 -0.000001398 -0.000000395 0.000000133 13 6 0.000000169 -0.000000007 -0.000000136 14 6 0.000000688 -0.000001344 -0.000000911 15 6 0.000002275 -0.000001012 -0.000000995 16 6 0.000000360 -0.000001758 -0.000001169 17 6 -0.000000445 -0.000002499 -0.000001650 18 6 0.000000095 -0.000001376 -0.000000777 19 6 0.000000213 0.000001395 0.000000904 20 6 0.000000029 -0.000000671 -0.000000382 21 6 -0.000000724 -0.000001006 -0.000000667 22 6 -0.000000486 -0.000000476 -0.000000156 23 6 -0.000000064 0.000000739 0.000000522 24 6 0.000000756 0.000001097 0.000000564 25 6 0.000000747 0.000000374 0.000000105 26 6 0.000000769 0.000000071 0.000000218 27 6 0.000001185 0.000001203 0.000000637 28 6 0.000001237 0.000001638 0.000000883 29 6 0.000001198 0.000000829 0.000000319 30 6 0.000000516 -0.000000242 -0.000000217 31 6 0.000000140 -0.000000413 -0.000000439 32 1 -0.000002956 0.000003080 0.000002473 33 1 -0.000002264 0.000000692 0.000000890 34 1 0.000000620 0.000000314 0.000000317 35 1 0.000000337 -0.000002075 -0.000001281 36 1 -0.000000633 -0.000003158 -0.000001854 37 1 -0.000001295 -0.000001859 -0.000000966 38 1 -0.000001221 -0.000000671 -0.000000214 39 1 0.000001377 0.000001920 0.000001000 40 1 0.000001315 0.000000727 0.000000197 41 1 0.000001485 0.000001793 0.000000975 42 1 0.000001348 0.000001130 0.000000532 43 1 0.000000127 -0.000000817 -0.000000544 44 1 -0.000001758 -0.000001079 -0.000000263 45 1 -0.000001683 -0.000000509 -0.000000035 46 1 0.000002734 -0.000000447 -0.000000763 47 1 0.000002723 -0.000001968 -0.000001741 48 1 0.000002604 -0.000000964 -0.000001089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003158 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 0.000000961 RMS 0.000000126 Search for a local minimum. Step number 165 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 165 DE= 4.50D-11 DEPred=-2.65D-11 R=-1.70D+00 Trust test=-1.70D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-1.87008241D-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= 2.39759520D-03 Quartic linear search produced a step of -0.83857. Iteration 1 RMS(Cart)= 0.00004014 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 0.00000 0.00000 -0.00000 0.00000 3.27922 R2 3.24077 -0.00000 -0.00000 -0.00000 -0.00000 3.24077 R3 2.56181 0.00000 -0.00000 -0.00000 -0.00000 2.56181 R4 2.54428 0.00000 0.00000 0.00000 0.00000 2.54429 R5 2.65515 -0.00000 -0.00000 0.00000 -0.00000 2.65515 R6 1.84976 0.00000 0.00000 -0.00000 0.00000 1.84976 R7 2.54952 0.00000 0.00000 -0.00000 0.00000 2.54952 R8 2.54119 -0.00000 -0.00000 0.00000 0.00000 2.54119 R9 2.72580 -0.00000 -0.00000 0.00000 -0.00000 2.72580 R10 2.49746 -0.00000 -0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 -0.00000 0.00000 2.56656 R12 2.49830 -0.00000 -0.00000 0.00000 -0.00000 2.49830 R13 2.46475 -0.00000 -0.00000 0.00000 -0.00000 2.46475 R14 2.60059 -0.00000 -0.00000 0.00000 -0.00000 2.60059 R15 2.19841 -0.00000 -0.00000 0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 0.00000 -0.00000 -0.00000 -0.00000 2.93705 R19 2.06076 -0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 -0.00000 0.00000 2.95338 R22 2.87278 -0.00000 -0.00000 0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 -0.00000 0.00000 -0.00000 2.89694 R24 2.83815 0.00000 -0.00000 0.00000 -0.00000 2.83815 R25 2.06555 -0.00000 -0.00000 -0.00000 -0.00000 2.06555 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 -0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 -0.00000 0.00000 2.06567 R29 2.59185 -0.00000 -0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 -0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 -0.00000 -0.00000 -0.00000 2.77178 R32 2.70029 0.00000 0.00000 -0.00000 0.00000 2.70029 R33 2.65167 -0.00000 -0.00000 -0.00000 -0.00000 2.65167 R34 2.65127 -0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 -0.00000 0.00000 2.05117 R37 2.65140 -0.00000 -0.00000 0.00000 -0.00000 2.65140 R38 2.05055 -0.00000 0.00000 -0.00000 0.00000 2.05055 R39 2.64971 -0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 0.00000 -0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 -0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 0.00000 2.04978 R43 2.63573 -0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 -0.00000 0.00000 2.63934 R45 2.62198 -0.00000 -0.00000 0.00000 -0.00000 2.62198 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 -0.00000 0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 -0.00000 0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 -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 1.56443 0.00000 -0.00000 0.00000 -0.00000 1.56443 A2 1.85047 0.00000 0.00000 -0.00000 0.00000 1.85047 A3 1.91559 0.00000 -0.00000 -0.00000 -0.00000 1.91559 A4 2.11243 0.00000 0.00000 0.00000 0.00000 2.11244 A5 2.25108 -0.00000 -0.00000 -0.00000 -0.00000 2.25108 A6 1.78642 -0.00000 -0.00000 -0.00000 -0.00000 1.78642 A7 1.78448 0.00000 -0.00000 -0.00000 -0.00000 1.78448 A8 1.96125 0.00000 0.00000 -0.00000 0.00000 1.96125 A9 2.01067 -0.00000 0.00000 0.00000 0.00000 2.01067 A10 2.12146 0.00000 0.00000 -0.00000 0.00000 2.12146 A11 2.15103 -0.00000 -0.00000 -0.00000 -0.00000 2.15103 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 -0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 -0.00000 -0.00000 -0.00000 -0.00000 2.21177 A15 1.94258 -0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90267 0.00000 -0.00000 -0.00000 -0.00000 1.90267 A17 1.86640 0.00000 0.00000 0.00000 0.00000 1.86640 A18 1.93475 0.00000 -0.00000 -0.00000 -0.00000 1.93474 A19 1.91787 0.00000 0.00000 -0.00000 0.00000 1.91788 A20 1.89779 -0.00000 -0.00000 -0.00000 -0.00000 1.89779 A21 1.91674 0.00000 0.00000 0.00000 0.00000 1.91674 A22 1.93029 0.00000 -0.00000 -0.00000 -0.00000 1.93029 A23 1.87350 -0.00000 -0.00000 0.00000 -0.00000 1.87349 A24 1.91044 -0.00000 0.00000 -0.00000 -0.00000 1.91044 A25 1.90219 0.00000 -0.00000 -0.00000 -0.00000 1.90219 A26 1.93023 0.00000 0.00000 -0.00000 0.00000 1.93023 A27 1.93973 -0.00000 -0.00000 -0.00000 -0.00000 1.93973 A28 1.91418 0.00000 0.00000 -0.00000 0.00000 1.91418 A29 1.89003 0.00000 0.00000 -0.00000 0.00000 1.89003 A30 1.91405 -0.00000 -0.00000 -0.00000 -0.00000 1.91405 A31 1.90935 0.00000 -0.00000 -0.00000 -0.00000 1.90935 A32 1.89582 -0.00000 -0.00000 0.00000 0.00000 1.89583 A33 1.92139 -0.00000 0.00000 -0.00000 -0.00000 1.92139 A34 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A35 1.92829 -0.00000 0.00000 0.00000 0.00000 1.92829 A36 1.89764 -0.00000 -0.00000 0.00000 -0.00000 1.89764 A37 1.89452 -0.00000 -0.00000 -0.00000 -0.00000 1.89452 A38 1.89240 -0.00000 -0.00000 0.00000 -0.00000 1.89240 A39 1.98203 -0.00000 -0.00000 -0.00000 -0.00000 1.98203 A40 2.15581 0.00000 0.00000 0.00000 0.00000 2.15582 A41 2.14534 0.00000 -0.00000 -0.00000 -0.00000 2.14534 A42 1.92651 0.00000 0.00000 -0.00000 0.00000 1.92651 A43 2.10815 0.00000 0.00000 0.00000 0.00000 2.10815 A44 2.24822 -0.00000 -0.00000 -0.00000 -0.00000 2.24822 A45 1.99045 -0.00000 -0.00000 0.00000 0.00000 1.99045 A46 2.08372 -0.00000 -0.00000 -0.00000 -0.00000 2.08372 A47 2.20894 0.00000 0.00000 0.00000 0.00000 2.20895 A48 2.11562 0.00000 0.00000 0.00000 0.00000 2.11562 A49 2.08943 -0.00000 -0.00000 -0.00000 -0.00000 2.08943 A50 2.07813 0.00000 0.00000 0.00000 0.00000 2.07813 A51 2.10696 -0.00000 -0.00000 -0.00000 -0.00000 2.10696 A52 2.09791 -0.00000 -0.00000 -0.00000 -0.00000 2.09791 A53 2.07814 0.00000 0.00000 0.00000 0.00000 2.07814 A54 2.08860 0.00000 0.00000 -0.00000 -0.00000 2.08860 A55 2.10152 -0.00000 -0.00000 -0.00000 -0.00000 2.10152 A56 2.09302 -0.00000 0.00000 0.00000 0.00000 2.09302 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09348 -0.00000 -0.00000 -0.00000 -0.00000 2.09348 A59 2.09722 -0.00000 0.00000 0.00000 0.00000 2.09722 A60 2.08824 0.00000 0.00000 0.00000 0.00000 2.08824 A61 2.09302 -0.00000 -0.00000 -0.00000 -0.00000 2.09302 A62 2.10192 0.00000 0.00000 -0.00000 0.00000 2.10192 A63 2.10717 -0.00000 -0.00000 -0.00000 -0.00000 2.10717 A64 2.08254 -0.00000 -0.00000 -0.00000 -0.00000 2.08254 A65 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A66 2.10013 -0.00000 -0.00000 0.00000 -0.00000 2.10013 A67 2.13671 0.00000 0.00000 -0.00000 0.00000 2.13671 A68 2.04572 -0.00000 -0.00000 0.00000 0.00000 2.04572 A69 2.09382 0.00000 -0.00000 -0.00000 -0.00000 2.09382 A70 2.08747 -0.00000 -0.00000 0.00000 -0.00000 2.08747 A71 2.10189 0.00000 0.00000 0.00000 0.00000 2.10189 A72 2.07048 -0.00000 -0.00000 -0.00000 -0.00000 2.07048 A73 2.07697 -0.00000 -0.00000 -0.00000 -0.00000 2.07697 A74 2.13573 0.00000 0.00000 0.00000 0.00000 2.13573 A75 2.06327 -0.00000 -0.00000 -0.00000 -0.00000 2.06327 A76 2.10042 0.00000 0.00000 0.00000 0.00000 2.10042 A77 2.11950 -0.00000 0.00000 0.00000 0.00000 2.11950 A78 2.08233 0.00000 0.00000 -0.00000 0.00000 2.08233 A79 2.11929 -0.00000 0.00000 0.00000 0.00000 2.11930 A80 2.08156 -0.00000 -0.00000 -0.00000 -0.00000 2.08156 A81 2.08326 0.00000 0.00000 -0.00000 0.00000 2.08326 A82 2.05437 -0.00000 -0.00000 0.00000 -0.00000 2.05437 A83 2.14550 -0.00000 -0.00000 0.00000 -0.00000 2.14550 A84 3.14155 -0.00000 -0.00000 0.00000 0.00000 3.14155 A85 3.14206 0.00000 0.00000 -0.00000 0.00000 3.14206 D1 0.00074 0.00000 0.00000 -0.00000 0.00000 0.00074 D2 3.14059 0.00000 0.00000 -0.00000 0.00000 3.14060 D3 0.00746 -0.00000 -0.00000 0.00000 0.00000 0.00746 D4 -3.10984 -0.00000 0.00000 0.00000 0.00000 -3.10984 D5 1.28385 0.00000 0.00000 0.00000 0.00000 1.28385 D6 -0.82652 0.00000 -0.00000 0.00000 0.00000 -0.82652 D7 -2.93370 -0.00000 -0.00000 0.00000 0.00000 -2.93370 D8 0.00847 0.00000 0.00000 -0.00000 0.00000 0.00848 D9 3.06138 0.00000 -0.00000 -0.00000 -0.00000 3.06138 D10 -0.01004 -0.00000 -0.00000 0.00000 -0.00000 -0.01004 D11 3.13976 -0.00000 -0.00000 0.00000 -0.00000 3.13976 D12 -3.05385 -0.00000 0.00000 0.00000 0.00000 -3.05384 D13 0.09595 0.00000 0.00001 0.00000 0.00001 0.09595 D14 -1.55453 0.00000 0.00002 0.00001 0.00004 -1.55449 D15 2.58921 0.00000 0.00003 0.00001 0.00004 2.58925 D16 0.54032 0.00000 0.00003 0.00001 0.00004 0.54036 D17 1.47963 0.00000 0.00002 0.00001 0.00003 1.47966 D18 -0.65982 0.00000 0.00002 0.00002 0.00003 -0.65978 D19 -2.70871 0.00000 0.00002 0.00002 0.00003 -2.70868 D20 -0.00449 -0.00000 -0.00000 0.00000 -0.00000 -0.00450 D21 3.12922 -0.00000 -0.00000 0.00000 -0.00000 3.12921 D22 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D23 -3.13479 -0.00000 -0.00000 0.00000 -0.00000 -3.13479 D24 0.00667 0.00000 0.00000 -0.00000 0.00000 0.00667 D25 3.13966 -0.00000 -0.00000 -0.00000 -0.00000 3.13966 D26 -0.00881 -0.00000 -0.00000 0.00000 -0.00000 -0.00881 D27 3.13451 -0.00000 -0.00000 0.00000 -0.00000 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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 0.00010 0.00000 0.00000 -0.00000 -0.00000 0.00010 D121 3.13079 0.00000 0.00000 -0.00000 -0.00000 3.13078 D122 0.00047 -0.00000 -0.00000 0.00000 -0.00000 0.00047 D123 -0.00976 0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -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 0.000267 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.903738D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995437 7.984309 6.706320 2 9 0 -2.014294 10.796732 2.824216 3 9 0 2.463750 9.476359 0.054287 4 8 0 1.049221 8.394192 4.507377 5 7 0 1.083030 11.160054 5.095495 6 7 0 2.108716 10.875595 5.924500 7 7 0 2.700821 12.490095 4.453885 8 7 0 -0.529430 7.361495 6.476610 9 7 0 3.814970 4.264195 11.912594 10 6 0 3.051100 11.700028 5.501601 11 6 0 1.454026 12.115031 4.224460 12 6 0 -0.144462 10.404109 5.144611 13 6 0 -0.084082 9.167659 4.204848 14 6 0 -1.387647 8.322019 4.372610 15 6 0 -1.376619 7.099754 3.447395 16 6 0 -1.519679 7.874240 5.800096 17 6 0 -2.201415 7.296725 8.061966 18 6 0 -0.888169 7.035720 7.764640 19 6 0 3.016073 4.736424 11.211062 20 6 0 0.111758 6.450616 8.664188 21 6 0 -0.089858 6.417300 10.052430 22 6 0 0.857264 5.852838 10.892017 23 6 0 2.034517 5.315997 10.349383 24 6 0 2.251838 5.351005 8.964601 25 6 0 1.295137 5.914775 8.134206 26 6 0 0.062867 9.644517 2.768866 27 6 0 1.203660 9.323508 2.033396 28 6 0 1.350582 9.800492 0.738778 29 6 0 0.394190 10.599683 0.128435 30 6 0 -0.749334 10.926283 0.851626 31 6 0 -0.894007 10.448216 2.145035 32 1 0 4.024375 11.736179 5.972167 33 1 0 0.792719 12.501780 3.462271 34 1 0 0.850019 7.941961 5.352335 35 1 0 -2.242491 8.956745 4.125406 36 1 0 -2.739547 7.104419 8.979635 37 1 0 -0.985674 6.851873 10.484663 38 1 0 0.697485 5.832405 11.965101 39 1 0 3.163799 4.934605 8.549075 40 1 0 1.454547 5.937023 7.061520 41 1 0 1.972619 8.706130 2.481050 42 1 0 0.543400 10.955657 -0.885220 43 1 0 -1.529812 11.547834 0.425540 44 1 0 -0.974933 11.057077 4.874135 45 1 0 -0.276401 10.078953 6.177761 46 1 0 -0.498363 6.482902 3.651098 47 1 0 -2.273722 6.494758 3.601396 48 1 0 -1.346464 7.412746 2.400491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893169 0.000000 3 F 8.733756 5.428514 0.000000 4 O 4.621971 4.241503 4.796038 0.000000 5 N 5.414242 3.857996 5.491357 2.827900 0.000000 6 N 5.918037 5.159185 6.045106 3.047643 1.349147 7 N 7.604139 5.268359 5.338096 4.416680 2.190415 8 N 2.553793 5.229307 7.394458 2.726991 4.351615 9 N 9.344848 12.619547 13.023513 8.918716 10.074185 10 C 7.198509 5.800220 5.912945 3.990558 2.080815 11 C 6.558981 3.965834 5.037110 3.753472 1.344738 12 C 4.052460 3.005771 5.794384 2.422955 1.442429 13 C 4.016674 2.878496 4.879949 1.405044 2.474882 14 C 2.853987 2.985702 5.900311 2.441658 3.831612 15 C 3.744811 3.802976 5.648882 2.946835 5.025152 16 C 1.735287 4.200175 7.172783 2.922451 4.250545 17 C 1.714940 6.302308 9.520372 4.940260 5.874763 18 C 2.541740 6.310401 8.754520 4.026002 5.293401 19 C 8.184113 11.505264 12.134483 7.885884 9.077435 20 C 3.979965 7.583805 9.424297 4.683525 5.988133 21 C 4.700464 8.667754 10.762975 5.996101 6.959927 22 C 6.075075 9.888243 11.539804 6.874515 7.862390 23 C 6.759603 10.151820 11.112238 6.676461 7.915912 24 C 6.290311 9.249873 9.821260 5.529387 7.076803 25 C 4.973012 7.936109 8.907055 4.400213 6.065616 26 C 5.254814 2.375975 3.627872 2.357674 2.958173 27 C 6.423558 3.626432 2.351183 2.647274 3.572661 28 C 7.602498 4.082148 1.346378 4.033712 4.571759 29 C 7.848461 3.620339 2.355936 4.946553 5.045811 30 C 6.926590 2.346917 3.614131 4.796957 4.628460 31 C 5.593941 1.355652 4.073115 3.684536 3.622237 32 H 7.993327 6.874422 6.524082 4.708081 3.122816 33 H 6.729155 3.345688 4.853852 4.246212 2.133526 34 H 4.077083 4.769212 5.746983 0.978850 3.236724 35 H 2.858964 2.265110 6.244415 3.361210 4.105452 36 H 2.451050 7.214455 10.600106 6.001615 6.793145 37 H 4.426899 8.677697 11.295097 6.499808 7.202992 38 H 6.776661 10.749608 12.580365 7.893296 8.701952 39 H 7.115661 9.692842 9.658106 5.724990 7.417076 40 H 4.911202 7.321500 7.914967 3.567298 5.593151 41 H 6.561670 4.514848 2.592999 2.248548 3.694379 42 H 8.887281 4.508544 2.599758 5.991415 6.008489 43 H 7.368512 2.559789 4.514131 5.766998 5.365240 44 H 4.108680 2.313054 6.128144 3.364917 2.072394 45 H 3.472761 3.844703 6.735613 2.717697 2.046492 46 H 4.221846 4.646601 5.538226 2.604085 5.144205 47 H 3.518550 4.379302 6.626882 3.933269 5.938443 48 H 4.646069 3.475183 4.927565 3.337889 5.216110 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428717 6.389716 0.000000 9 N 9.081805 11.159709 7.616889 0.000000 10 C 1.321598 1.358164 5.709090 9.847637 0.000000 11 C 2.203397 1.322046 5.621600 11.239088 2.086615 12 C 2.430502 3.595007 3.343638 9.958978 3.466766 13 C 3.268426 4.342382 2.936233 9.932568 4.233654 14 C 4.599311 5.839095 2.466973 10.019207 5.691049 15 C 5.704436 6.833324 3.156325 10.327274 6.707234 16 C 4.710505 6.397735 1.304289 8.879951 5.968063 17 C 5.996190 8.001328 2.305012 7.760184 7.316656 18 C 5.206926 7.320666 1.376171 6.856120 6.511141 19 C 8.152328 10.289715 6.471215 1.163350 9.005052 20 C 5.574421 7.804178 2.454857 5.389467 6.796912 21 C 6.461419 8.718396 3.724409 4.831537 7.647410 22 C 7.174290 9.428755 4.867729 3.509043 8.249796 23 C 7.105928 9.309593 5.075062 2.592283 8.080240 24 C 6.307439 8.456639 4.238823 3.509302 7.276076 25 C 5.491306 7.665216 2.858263 4.832204 6.594177 26 C 3.957155 4.230296 4.394356 11.253173 4.541201 27 C 4.285883 4.257644 5.157058 11.402375 4.592312 28 C 5.349984 4.781123 6.511979 12.711332 5.402267 29 C 6.050628 5.253925 7.185977 13.809654 6.094329 30 C 5.822806 5.227366 6.663071 13.695303 6.055101 31 C 4.845962 4.735276 5.331351 12.482860 5.328924 32 H 2.100625 2.150666 6.334782 9.547936 1.081667 33 H 3.230929 2.150416 6.103839 12.181945 3.146738 34 H 3.243131 4.991813 1.871848 8.084176 4.357764 35 H 5.084459 6.085129 3.317764 10.924886 6.118956 36 H 6.860122 8.893004 3.349006 7.722099 8.169941 37 H 6.823539 9.041575 4.066001 5.637485 8.039345 38 H 7.994635 10.235065 5.828119 3.490094 9.041313 39 H 6.580042 8.606413 4.881070 3.490951 7.420967 40 H 5.109819 7.162103 2.511455 5.648263 6.180175 41 H 4.072155 4.329059 4.902325 10.586740 4.387514 42 H 6.987769 5.959447 8.262294 14.807528 6.901749 43 H 6.627923 5.917236 7.425742 14.614052 6.839175 44 H 3.262682 3.967532 4.052620 10.891571 4.125050 45 H 2.527363 4.201095 2.745526 9.134497 3.762624 46 H 5.591151 6.853146 2.959123 9.580179 6.575824 47 H 6.617727 7.836892 3.472844 10.541518 7.685008 48 H 6.028949 6.810022 4.157513 11.270930 6.880133 11 12 13 14 15 11 C 0.000000 12 C 2.515770 0.000000 13 C 3.324630 1.554222 0.000000 14 C 4.741729 2.544915 1.562861 0.000000 15 C 5.811144 3.913760 2.553551 1.532996 0.000000 16 C 5.413858 2.953154 2.505731 1.501884 2.481028 17 C 7.162735 4.732636 4.781302 3.914689 4.691839 18 C 6.619529 4.331709 4.226564 3.661955 4.345261 19 C 10.280877 8.883324 8.850640 8.888963 9.227979 20 C 7.321097 5.299356 5.225551 4.916096 5.463660 21 C 8.295358 6.323315 6.462099 6.129647 6.763727 22 C 9.166651 7.399337 7.522792 7.323875 7.871940 23 C 9.169433 7.597794 7.555069 7.514598 7.902853 24 C 8.298041 6.772623 6.532887 6.569563 6.831061 25 C 7.331748 5.582493 5.284255 5.209775 5.523464 26 C 3.187087 2.502824 1.520208 2.534756 3.001390 27 C 3.557535 3.558762 2.529382 3.631773 3.688132 28 C 4.185424 4.691575 3.804259 4.784195 4.697682 29 C 4.494103 5.048804 4.347020 5.135730 5.138167 30 C 4.200468 4.366722 3.844401 4.425717 4.666244 31 C 3.551836 3.092122 2.557075 3.118731 3.625087 32 H 3.131246 4.454039 5.157531 6.595836 7.552593 33 H 1.080664 2.847596 3.526551 4.801366 5.821352 34 H 4.364795 2.663515 1.921355 2.472135 3.048939 35 H 4.863005 2.745062 2.170144 1.093044 2.158205 36 H 8.081088 5.685933 5.840124 4.953268 5.697656 37 H 8.534818 6.468553 6.753652 6.299215 7.052477 38 H 9.998063 8.253995 8.482705 8.257837 8.857731 39 H 8.554772 7.242267 6.880391 7.045075 7.164524 40 H 6.798286 5.117248 4.578751 4.582194 4.735963 41 H 3.863810 3.802593 2.722959 3.875168 3.838185 42 H 5.318104 6.093950 5.431341 6.189488 6.109502 43 H 4.863826 5.049449 4.694522 5.099555 5.379637 44 H 2.727854 1.090508 2.193504 2.811121 4.225796 45 H 3.309890 1.091115 2.181703 2.753226 4.188199 46 H 5.988443 4.210901 2.772398 2.166508 1.092399 47 H 6.772872 4.711505 3.507575 2.172276 1.092945 48 H 5.768977 4.233586 2.815854 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726415 6.610153 5.692775 0.000000 20 C 3.590448 2.535615 1.466761 4.226117 0.000000 21 C 4.716928 3.032163 2.500745 3.716796 1.403202 22 C 5.971899 4.410160 3.771767 2.451249 2.424116 23 C 6.314501 5.205639 4.263852 1.428932 2.797185 24 C 5.532191 4.942877 3.760028 2.451194 2.424733 25 C 4.148585 3.760435 2.481918 3.717146 1.402993 26 C 3.850544 6.217395 5.715597 10.202033 6.705089 27 C 4.868776 7.214294 6.515895 10.419008 7.308431 28 C 6.129094 8.515551 7.875196 11.751059 8.693013 29 C 6.577133 8.977060 8.523961 12.809243 9.494925 30 C 5.864790 8.201904 7.933822 12.641620 9.044844 31 C 4.514010 6.830174 6.574582 11.406408 7.713088 32 H 6.758751 7.926946 7.031384 8.801095 7.105823 33 H 5.676860 7.564035 7.156367 11.193204 8.008760 34 H 2.412581 4.131547 3.108342 7.020822 3.706415 35 H 2.121051 4.272453 4.332268 9.781110 5.694182 36 H 3.491443 1.081058 2.215521 6.611643 2.942263 37 H 4.824476 2.746886 2.727972 4.584403 2.163214 38 H 6.862375 5.077629 4.648240 2.673125 3.409001 39 H 6.175216 5.882381 4.631248 2.673439 3.409764 40 H 3.766964 4.026877 2.681386 4.593311 2.152999 41 H 4.889197 7.110246 6.236241 9.646785 6.839688 42 H 7.644925 10.048578 9.603925 13.824363 10.567540 43 H 6.510088 8.765727 8.639055 13.542078 9.826073 44 H 3.359257 5.080037 4.953167 9.799767 6.063405 45 H 2.559127 3.872557 3.486218 8.044695 4.415633 46 H 2.756283 4.797754 4.168787 8.517893 5.050184 47 H 2.702931 4.532666 4.420973 9.432958 5.596814 48 H 3.435155 5.726840 5.396877 10.189238 6.502769 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411227 1.403059 0.000000 24 C 2.793545 2.431378 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967971 8.999637 8.949174 7.849393 6.649536 27 C 8.626943 9.520541 9.268555 8.057361 6.989113 28 C 10.013240 10.904843 10.627426 9.395444 8.354294 29 C 10.780182 11.772921 11.622211 10.444008 9.319465 30 C 10.267456 11.363558 11.376842 10.291313 9.073646 31 C 8.911893 10.034647 10.110749 9.076584 7.823976 32 H 7.865490 8.297543 8.021115 7.270969 6.783207 33 H 9.012771 9.970643 10.030446 9.139926 8.091232 34 H 5.029797 5.920521 5.767947 4.661182 3.470795 35 H 6.797957 8.064101 8.383658 7.524503 6.151330 36 H 2.940047 4.261539 5.278859 5.290426 4.290534 37 H 1.085433 2.135516 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144950 1.084695 41 H 8.174249 8.951516 8.567817 7.305563 6.341042 42 H 11.858748 12.839026 12.658811 11.460797 10.359809 43 H 11.003312 12.152294 12.248383 11.207905 9.956667 44 H 7.008968 8.164310 8.484994 7.726786 6.498042 45 H 5.334376 6.431909 6.740068 6.042513 4.861871 46 H 6.414689 7.393619 7.255630 6.089180 4.861858 47 H 6.811102 7.960420 8.092326 7.110052 5.798233 48 H 7.818065 8.910428 8.888884 7.764412 6.488255 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396676 2.382780 2.726772 2.397722 1.386502 32 H 5.507244 5.412147 6.187441 6.972738 7.047282 33 H 3.029430 3.508842 3.876285 3.858920 3.416956 34 H 3.192587 3.612352 4.998961 5.878809 5.632095 35 H 2.761866 4.048083 5.009125 5.062323 4.101980 36 H 7.271814 8.289963 9.586955 10.019028 9.199572 37 H 8.272353 9.073373 10.446757 11.099621 10.461936 38 H 9.975253 10.539582 11.924873 12.764231 12.310573 39 H 8.075262 8.096832 9.378985 10.520029 10.510164 40 H 5.840305 6.067393 7.410416 8.422139 8.265143 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413271 3.873590 3.383488 2.165421 1.084906 44 H 2.739437 3.977604 4.907974 4.960381 4.030953 45 H 3.453173 4.465091 5.683938 6.108616 5.413811 46 H 3.330033 3.685497 4.786085 5.491238 5.257725 47 H 4.009206 4.748961 5.679616 6.002468 5.433545 48 H 2.665091 3.207631 3.966948 4.283536 3.885935 31 32 33 34 35 31 C 0.000000 32 H 6.363668 0.000000 33 H 2.966021 4.162850 0.000000 34 H 4.428285 4.985661 4.936352 0.000000 35 H 2.822192 7.099957 4.713759 3.478327 0.000000 36 H 7.829352 8.732051 8.488210 5.171439 5.219359 37 H 9.082483 8.325843 9.186846 5.558675 6.815440 38 H 10.966870 9.046436 10.806838 6.942779 8.936765 39 H 9.374295 7.324101 9.421238 4.961544 8.060671 40 H 7.073782 6.435909 7.515893 2.703062 5.604245 41 H 3.371248 5.057549 4.094133 3.176233 4.531430 42 H 3.392062 7.729823 4.620967 6.934224 6.071508 43 H 2.137773 7.851723 3.940292 6.552803 4.572818 44 H 2.797364 5.163326 2.684235 3.641850 2.564897 45 H 4.096421 4.613604 3.793019 2.552819 3.055653 46 H 4.260103 7.310229 6.158689 2.615568 3.063796 47 H 4.433332 8.529893 6.745868 3.862375 2.517328 48 H 3.079619 7.764976 5.621543 3.717255 2.482363 36 37 38 39 40 36 H 0.000000 37 H 2.324857 0.000000 38 H 4.726967 2.462525 0.000000 39 H 6.304203 4.963924 4.307898 0.000000 40 H 4.757353 4.302272 4.962781 2.477742 0.000000 41 H 8.185450 8.731987 9.991570 7.243219 5.377458 42 H 11.087161 12.184144 13.834818 11.494584 9.442857 43 H 9.714934 11.114590 13.068605 11.478528 9.188244 44 H 5.965945 7.011554 8.965265 8.253420 6.074700 45 H 4.771315 5.428308 7.243958 6.627399 4.575238 46 H 5.813991 6.860847 8.424716 6.308631 3.967722 47 H 5.432692 7.011845 8.900469 7.515334 5.116983 48 H 6.732079 8.111633 9.907419 8.018025 5.634590 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523287 0.000000 44 H 4.465632 5.956995 4.509848 0.000000 45 H 4.539648 7.164243 6.067676 1.773165 0.000000 46 H 3.523848 6.455152 6.092754 4.758783 4.400554 47 H 4.916986 6.925714 6.014403 4.911362 4.844936 48 H 3.563094 5.188419 4.586175 4.420192 4.745678 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327060 0.0737498 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8655530059 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8111465061 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals 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-38177.chk" B after Tr= 0.000013 0.000004 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= 0.000019 0.000003 -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 219. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2850 873. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 219. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2428 95. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000225 -0.000003031 -0.000001946 2 9 -0.000000687 -0.000001518 -0.000000998 3 9 0.000001963 0.000002666 0.000001384 4 8 0.000000694 0.000000889 0.000000241 5 7 -0.000002061 0.000000518 0.000000719 6 7 -0.000002339 0.000001542 0.000001421 7 7 -0.000002965 0.000002142 0.000002108 8 7 0.000000508 -0.000000971 -0.000000592 9 7 0.000000102 0.000001999 0.000001212 10 6 -0.000002561 0.000002326 0.000001836 11 6 -0.000002226 0.000001147 0.000000924 12 6 -0.000001509 -0.000000301 0.000000132 13 6 0.000000105 -0.000000104 -0.000000141 14 6 0.000000709 -0.000001365 -0.000000886 15 6 0.000002339 -0.000001240 -0.000001180 16 6 0.000000338 -0.000001558 -0.000001091 17 6 -0.000000265 -0.000002562 -0.000001476 18 6 -0.000000024 -0.000001367 -0.000000953 19 6 0.000000281 0.000001276 0.000001056 20 6 0.000000046 -0.000000681 -0.000000453 21 6 -0.000000692 -0.000001126 -0.000000533 22 6 -0.000000893 -0.000000265 -0.000000075 23 6 0.000000071 0.000000730 0.000000305 24 6 0.000000831 0.000001087 0.000000428 25 6 0.000000723 0.000000507 0.000000150 26 6 0.000000598 0.000000155 0.000000108 27 6 0.000001048 0.000001238 0.000000674 28 6 0.000001685 0.000001534 0.000000577 29 6 0.000001056 0.000000838 0.000000448 30 6 0.000000391 -0.000000209 -0.000000269 31 6 0.000000325 -0.000000470 -0.000000416 32 1 -0.000003015 0.000003034 0.000002496 33 1 -0.000002324 0.000000638 0.000000838 34 1 0.000000512 0.000000487 0.000000143 35 1 0.000000369 -0.000002027 -0.000001281 36 1 -0.000000720 -0.000003111 -0.000001903 37 1 -0.000001293 -0.000001894 -0.000000968 38 1 -0.000001217 -0.000000693 -0.000000186 39 1 0.000001405 0.000001925 0.000000980 40 1 0.000001340 0.000000693 0.000000217 41 1 0.000001492 0.000001813 0.000000934 42 1 0.000001373 0.000001136 0.000000479 43 1 0.000000178 -0.000000817 -0.000000564 44 1 -0.000001694 -0.000000951 -0.000000279 45 1 -0.000001760 -0.000000768 -0.000000093 46 1 0.000002688 -0.000000427 -0.000000754 47 1 0.000002716 -0.000001913 -0.000001702 48 1 0.000002583 -0.000000948 -0.000001072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003111 RMS 0.000001348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000392 RMS 0.000000063 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= 4.55D-13 DEPred=-1.90D-11 R=-2.39D-02 Trust test=-2.39D-02 RLast= 1.43D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-5.64709606D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.39759575D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003602 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 -0.00000 0.00000 -0.00000 -0.00000 3.27922 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R4 2.54429 -0.00000 0.00000 -0.00000 -0.00000 2.54428 R5 2.65515 -0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.84976 -0.00000 0.00000 -0.00000 -0.00000 1.84976 R7 2.54952 0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54119 0.00000 0.00000 0.00000 0.00000 2.54119 R9 2.72580 -0.00000 0.00000 -0.00000 -0.00000 2.72580 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49830 -0.00000 0.00000 -0.00000 -0.00000 2.49830 R13 2.46475 0.00000 0.00000 0.00000 0.00000 2.46475 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19841 -0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 -0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 -0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 -0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06555 -0.00000 0.00000 0.00000 0.00000 2.06555 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 -0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 -0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70029 0.00000 0.00000 0.00000 0.00000 2.70029 R33 2.65167 0.00000 0.00000 0.00000 0.00000 2.65167 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65140 0.00000 0.00000 0.00000 0.00000 2.65140 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64971 0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 -0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 0.00000 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 1.56443 -0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85047 -0.00000 0.00000 -0.00000 -0.00000 1.85047 A3 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11244 -0.00000 0.00000 -0.00000 -0.00000 2.11243 A5 2.25108 0.00000 0.00000 0.00000 0.00000 2.25108 A6 1.78642 0.00000 0.00000 0.00000 0.00000 1.78642 A7 1.78448 0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96125 -0.00000 0.00000 -0.00000 -0.00000 1.96125 A9 2.01067 -0.00000 0.00000 -0.00000 -0.00000 2.01067 A10 2.12146 0.00000 0.00000 -0.00000 -0.00000 2.12146 A11 2.15103 0.00000 0.00000 0.00000 0.00000 2.15103 A12 1.92757 -0.00000 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 1.94258 -0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90267 0.00000 0.00000 0.00000 0.00000 1.90267 A17 1.86640 0.00000 0.00000 -0.00000 -0.00000 1.86640 A18 1.93474 0.00000 0.00000 0.00000 0.00000 1.93475 A19 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91787 A20 1.89779 -0.00000 0.00000 0.00000 0.00000 1.89779 A21 1.91674 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000231 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.454756D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995441 7.984300 6.706314 2 9 0 -2.014304 10.796743 2.824210 3 9 0 2.463724 9.476344 0.054267 4 8 0 1.049213 8.394201 4.507365 5 7 0 1.083040 11.160033 5.095514 6 7 0 2.108687 10.875576 5.924566 7 7 0 2.700878 12.490032 4.453938 8 7 0 -0.529430 7.361503 6.476603 9 7 0 3.814989 4.264235 11.912593 10 6 0 3.051103 11.699982 5.501685 11 6 0 1.454086 12.114984 4.224471 12 6 0 -0.144469 10.404113 5.144605 13 6 0 -0.084092 9.167665 4.204840 14 6 0 -1.387655 8.322023 4.372604 15 6 0 -1.376629 7.099758 3.447387 16 6 0 -1.519682 7.874242 5.800090 17 6 0 -2.201414 7.296719 8.061958 18 6 0 -0.888167 7.035723 7.764633 19 6 0 3.016089 4.736457 11.211059 20 6 0 0.111764 6.450626 8.664181 21 6 0 -0.089863 6.417288 10.052422 22 6 0 0.857262 5.852834 10.892009 23 6 0 2.034531 5.316023 10.349378 24 6 0 2.251862 5.351053 8.964599 25 6 0 1.295157 5.914815 8.134203 26 6 0 0.062854 9.644522 2.768857 27 6 0 1.203642 9.323506 2.033382 28 6 0 1.350561 9.800485 0.738762 29 6 0 0.394169 10.599679 0.128422 30 6 0 -0.749350 10.926287 0.851616 31 6 0 -0.894019 10.448224 2.145028 32 1 0 4.024359 11.736127 5.972289 33 1 0 0.792816 12.501726 3.462247 34 1 0 0.850014 7.941971 5.352324 35 1 0 -2.242500 8.956748 4.125404 36 1 0 -2.739547 7.104411 8.979627 37 1 0 -0.985691 6.851837 10.484653 38 1 0 0.697474 5.832384 11.965092 39 1 0 3.163835 4.934675 8.549075 40 1 0 1.454576 5.937078 7.061518 41 1 0 1.972600 8.706125 2.481035 42 1 0 0.543376 10.955648 -0.885235 43 1 0 -1.529827 11.547839 0.425531 44 1 0 -0.974923 11.057098 4.874118 45 1 0 -0.276430 10.078955 6.177751 46 1 0 -0.498373 6.482906 3.651088 47 1 0 -2.273732 6.494762 3.601391 48 1 0 -1.346477 7.412752 2.400484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893179 0.000000 3 F 8.733751 5.428514 0.000000 4 O 4.621972 4.241505 4.796035 0.000000 5 N 5.414238 3.858023 5.491381 2.827878 0.000000 6 N 5.918001 5.159213 6.045189 3.047649 1.349147 7 N 7.604135 5.268413 5.338133 4.416637 2.190415 8 N 2.553793 5.229312 7.394452 2.726990 4.351586 9 N 9.344848 12.619549 13.023513 8.918718 10.074133 10 C 7.198481 5.800264 5.913031 3.990542 2.080816 11 C 6.558993 3.965882 5.037101 3.753422 1.344739 12 C 4.052465 3.005773 5.794390 2.422952 1.442429 13 C 4.016676 2.878498 4.879948 1.405044 2.474879 14 C 2.853986 2.985709 5.900305 2.441658 3.831610 15 C 3.744806 3.802983 5.648870 2.946837 5.025150 16 C 1.735287 4.200182 7.172777 2.922451 4.250531 17 C 1.714940 6.302316 9.520367 4.940261 5.874745 18 C 2.541740 6.310407 8.754515 4.026003 5.293372 19 C 8.184114 11.505267 12.134481 7.885886 9.077384 20 C 3.979965 7.583809 9.424293 4.683525 5.988095 21 C 4.700463 8.667765 10.762979 5.996110 6.959904 22 C 6.075073 9.888251 11.539809 6.874523 7.862359 23 C 6.759603 10.151823 11.112236 6.676462 7.915863 24 C 6.290313 9.249870 9.821249 5.529380 7.076738 25 C 4.973014 7.936106 8.907042 4.400203 6.065553 26 C 5.254815 2.375976 3.627872 2.357673 2.958189 27 C 6.423555 3.626433 2.351183 2.647272 3.572678 28 C 7.602495 4.082149 1.346377 4.033710 4.571786 29 C 7.848461 3.620339 2.355936 4.946551 5.045844 30 C 6.926593 2.346916 3.614131 4.796957 4.628494 31 C 5.593946 1.355652 4.073115 3.684536 3.622265 32 H 7.993285 6.874467 6.524200 4.708075 3.122816 33 H 6.729190 3.345740 4.853781 4.246148 2.133525 34 H 4.077083 4.769214 5.746979 0.978850 3.236693 35 H 2.858963 2.265119 6.244412 3.361210 4.105459 36 H 2.451049 7.214461 10.600101 6.001616 6.793127 37 H 4.426897 8.677714 11.295107 6.499823 7.202987 38 H 6.776659 10.749619 12.580374 7.893308 8.701931 39 H 7.115663 9.692834 9.658088 5.724976 7.416999 40 H 4.911206 7.321493 7.914945 3.567277 5.593074 41 H 6.561665 4.514848 2.592999 2.248545 3.694385 42 H 8.887281 4.508544 2.599758 5.991413 6.008525 43 H 7.368519 2.559790 4.514131 5.766997 5.365278 44 H 4.108713 2.313055 6.128135 3.364916 2.072395 45 H 3.472749 3.844693 6.735624 2.717704 2.046491 46 H 4.221841 4.646608 5.538213 2.604089 5.144196 47 H 3.518541 4.379310 6.626869 3.933271 5.938440 48 H 4.646065 3.475189 4.927553 3.337892 5.216115 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428670 6.389669 0.000000 9 N 9.081727 11.159593 7.616891 0.000000 10 C 1.321598 1.358164 5.709035 9.847518 0.000000 11 C 2.203397 1.322046 5.621567 11.239010 2.086615 12 C 2.430500 3.595007 3.343634 9.958969 3.466766 13 C 3.268439 4.342375 2.936232 9.932569 4.233661 14 C 4.599307 5.839094 2.466974 10.019210 5.691046 15 C 5.704441 6.833320 3.156328 10.327285 6.707236 16 C 4.710474 6.397716 1.304290 8.879953 5.968033 17 C 5.996135 8.001298 2.305012 7.760184 7.316602 18 C 5.206866 7.320617 1.376171 6.856121 6.511075 19 C 8.152249 10.289605 6.471216 1.163350 9.004936 20 C 5.574349 7.804106 2.454857 5.389468 6.796825 21 C 6.461358 8.718341 3.724411 4.831537 7.647335 22 C 7.174224 9.428683 4.867731 3.509043 8.249707 23 C 7.105849 9.309492 5.075063 2.592283 8.080129 24 C 6.307349 8.456518 4.238822 3.509303 7.275951 25 C 5.491218 7.665108 2.858261 4.832205 6.594062 26 C 3.957199 4.230318 4.394356 11.253174 4.541244 27 C 4.285947 4.257663 5.157054 11.402375 4.592372 28 C 5.350060 4.781166 6.511975 12.711333 5.402349 29 C 6.050701 5.253992 7.185974 13.809655 6.094418 30 C 5.822866 5.227437 6.663072 13.695304 6.055179 31 C 4.846007 4.735328 5.331353 12.482861 5.328981 32 H 2.100625 2.150666 6.334719 9.547786 1.081667 33 H 3.230928 2.150416 6.103816 12.181878 3.146738 34 H 3.243110 4.991759 1.871847 8.084179 4.357724 35 H 5.084458 6.085147 3.317763 10.924887 6.118964 36 H 6.860063 8.892975 3.349007 7.722100 8.169883 37 H 6.823492 9.041546 4.066005 5.637484 8.039291 38 H 7.994576 10.235005 5.828121 3.490093 9.041233 39 H 6.579945 8.606270 4.881068 3.490953 7.420827 40 H 5.109725 7.161980 2.511452 5.648264 6.180053 41 H 4.072216 4.329052 4.902318 10.586740 4.387560 42 H 6.987847 5.959523 8.262292 14.807528 6.901846 43 H 6.627980 5.917318 7.425745 14.614053 6.839255 44 H 3.262674 3.967539 4.052634 10.891573 4.125049 45 H 2.527349 4.201093 2.745518 9.134500 3.762615 46 H 5.591155 6.853126 2.959127 9.580191 6.575817 47 H 6.617724 7.836889 3.472848 10.541530 7.685005 48 H 6.028969 6.810032 4.157516 11.270941 6.880153 11 12 13 14 15 11 C 0.000000 12 C 2.515771 0.000000 13 C 3.324615 1.554222 0.000000 14 C 4.741729 2.544915 1.562860 0.000000 15 C 5.811136 3.913761 2.553552 1.532997 0.000000 16 C 5.413849 2.953154 2.505731 1.501884 2.481028 17 C 7.162728 4.732639 4.781303 3.914689 4.691837 18 C 6.619501 4.331707 4.226564 3.661955 4.345263 19 C 10.280804 8.883317 8.850641 8.888966 9.227989 20 C 7.321052 5.299352 5.225551 4.916098 5.463664 21 C 8.295331 6.323323 6.462107 6.129650 6.763728 22 C 9.166612 7.399342 7.522798 7.323878 7.871943 23 C 9.169366 7.597787 7.555069 7.514600 7.902861 24 C 8.297953 6.772605 6.532880 6.569563 6.831072 25 C 7.331668 5.582474 5.284246 5.209775 5.523475 26 C 3.187086 2.502826 1.520208 2.534756 3.001390 27 C 3.557519 3.558766 2.529381 3.631769 3.688125 28 C 4.185426 4.691581 3.804259 4.784191 4.697674 29 C 4.494129 5.048809 4.347020 5.135728 5.138162 30 C 4.200510 4.366726 3.844402 4.425718 4.666243 31 C 3.551869 3.092124 2.557076 3.118735 3.625090 32 H 3.131247 4.454038 5.157543 6.595832 7.552598 33 H 1.080664 2.847597 3.526524 4.801366 5.821337 34 H 4.364745 2.663510 1.921354 2.472135 3.048942 35 H 4.863026 2.745063 2.170144 1.093044 2.158205 36 H 8.081084 5.685935 5.840125 4.953267 5.697653 37 H 8.534817 6.468573 6.753666 6.299219 7.052476 38 H 9.998036 8.254006 8.482715 8.257840 8.857733 39 H 8.554663 7.242239 6.880378 7.045075 7.164538 40 H 6.798188 5.117216 4.578734 4.582193 4.735978 41 H 3.863774 3.802597 2.722958 3.875161 3.838175 42 H 5.318134 6.093956 5.431341 6.189486 6.109495 43 H 4.863881 5.049454 4.694524 5.099558 5.379639 44 H 2.727866 1.090508 2.193506 2.811139 4.225810 45 H 3.309895 1.091115 2.181701 2.753214 4.188190 46 H 5.988419 4.210903 2.772400 2.166508 1.092399 47 H 6.772868 4.711506 3.507575 2.172276 1.092945 48 H 5.768975 4.233587 2.815855 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726416 6.610153 5.692775 0.000000 20 C 3.590448 2.535614 1.466761 4.226117 0.000000 21 C 4.716929 3.032160 2.500745 3.716796 1.403202 22 C 5.971900 4.410158 3.771767 2.451250 2.424116 23 C 6.314502 5.205639 4.263852 1.428933 2.797185 24 C 5.532192 4.942879 3.760028 2.451195 2.424734 25 C 4.148585 3.760438 2.481919 3.717147 1.402993 26 C 3.850544 6.217396 5.715598 10.202033 6.705089 27 C 4.868772 7.214291 6.515892 10.419008 7.308428 28 C 6.129090 8.515549 7.875194 11.751059 8.693011 29 C 6.577131 8.977060 8.523960 12.809242 9.494924 30 C 5.864792 8.201907 7.933824 12.641621 9.044845 31 C 4.514014 6.830178 6.574585 11.406409 7.713090 32 H 6.758713 7.926873 7.031302 8.800949 7.105716 33 H 5.676862 7.564050 7.156355 11.193142 8.008730 34 H 2.412580 4.131547 3.108342 7.020825 3.706416 35 H 2.121051 4.272451 4.332268 9.781110 5.694181 36 H 3.491442 1.081058 2.215522 6.611645 2.942264 37 H 4.824478 2.746881 2.727973 4.584403 2.163215 38 H 6.862376 5.077625 4.648240 2.673125 3.409001 39 H 6.175216 5.882383 4.631249 2.673440 3.409764 40 H 3.766964 4.026881 2.681387 4.593311 2.152999 41 H 4.889191 7.110240 6.236236 9.646785 6.839684 42 H 7.644923 10.048578 9.603924 13.824362 10.567538 43 H 6.510093 8.765733 8.639059 13.542079 9.826075 44 H 3.359279 5.080064 4.953187 9.799770 6.063419 45 H 2.559114 3.872549 3.486212 8.044697 4.415631 46 H 2.756283 4.797752 4.168789 8.517905 5.050190 47 H 2.702930 4.532662 4.420975 9.432969 5.596819 48 H 3.435155 5.726838 5.396878 10.189248 6.502773 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411228 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967978 8.999644 8.949174 7.849386 6.649528 27 C 8.626949 9.520546 9.268553 8.057351 6.989103 28 C 10.013246 10.904848 10.627425 9.395434 8.354283 29 C 10.780188 11.772927 11.622210 10.444000 9.319456 30 C 10.267464 11.363565 11.376842 10.291307 9.073639 31 C 8.911902 10.034654 10.110750 9.076579 7.823970 32 H 7.865390 8.297426 8.020976 7.270821 6.783074 33 H 9.012763 9.970621 10.030392 9.139848 8.091162 34 H 5.029806 5.920528 5.767949 4.661176 3.470787 35 H 6.797958 8.064102 8.383658 7.524502 6.151328 36 H 2.940043 4.261536 5.278861 5.290431 4.290539 37 H 1.085433 2.135515 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413596 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144949 1.084694 41 H 8.174254 8.951521 8.567815 7.305552 6.341028 42 H 11.858754 12.839031 12.658809 11.460788 10.359799 43 H 11.003321 12.152302 12.248385 11.207900 9.956662 44 H 7.008994 8.164329 8.485000 7.726780 6.498037 45 H 5.334387 6.431919 6.740069 6.042503 4.861857 46 H 6.414691 7.393624 7.255640 6.089194 4.861872 47 H 6.811100 7.960421 8.092335 7.110068 5.798249 48 H 7.818067 8.910432 8.888892 7.764422 6.488264 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726773 2.397722 1.386502 32 H 5.507296 5.412225 6.187545 6.972847 7.047371 33 H 3.029396 3.508777 3.876229 3.858898 3.416969 34 H 3.192586 3.612349 4.998958 5.878806 5.632094 35 H 2.761868 4.048081 5.009124 5.062323 4.101983 36 H 7.271815 8.289960 9.586953 10.019028 9.199575 37 H 8.272367 9.073384 10.446770 11.099634 10.461950 38 H 9.975263 10.539591 11.924883 12.764241 12.310584 39 H 8.075250 8.096816 9.378969 10.520015 10.510152 40 H 5.840289 6.067373 7.410397 8.422122 8.265130 41 H 2.147221 1.082981 2.149436 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383489 2.165420 1.084906 44 H 2.739430 3.977596 4.907965 4.960371 4.030945 45 H 3.453173 4.465099 5.683946 6.108620 5.413810 46 H 3.330034 3.685489 4.786077 5.491232 5.257724 47 H 4.009206 4.748954 5.679607 6.002462 5.433545 48 H 2.665092 3.207624 3.966939 4.283529 3.885934 31 32 33 34 35 31 C 0.000000 32 H 6.363731 0.000000 33 H 2.966032 4.162851 0.000000 34 H 4.428285 4.985625 4.936297 0.000000 35 H 2.822197 7.099962 4.713787 3.478325 0.000000 36 H 7.829356 8.731971 8.488232 5.171439 5.219357 37 H 9.082497 8.325763 9.186866 5.558688 6.815443 38 H 10.966881 9.046327 10.806830 6.942789 8.936766 39 H 9.374285 7.323939 9.421136 4.961533 8.060669 40 H 7.073770 6.435774 7.515802 2.703042 5.604243 41 H 3.371248 5.057617 4.094051 3.176229 4.531426 42 H 3.392061 7.729944 4.620950 6.934221 6.071509 43 H 2.137773 7.851813 3.940331 6.552803 4.572824 44 H 2.797357 5.163321 2.684256 3.641853 2.564916 45 H 4.096417 4.613591 3.793029 2.552823 3.055635 46 H 4.260106 7.310227 6.158654 2.615573 3.063796 47 H 4.433335 8.529890 6.745864 3.862378 2.517327 48 H 3.079622 7.765002 5.621527 3.717257 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324846 0.000000 38 H 4.726962 2.462525 0.000000 39 H 6.304209 4.963924 4.307899 0.000000 40 H 4.757361 4.302272 4.962781 2.477741 0.000000 41 H 8.185445 8.731997 9.991579 7.243202 5.377434 42 H 11.087161 12.184157 13.834829 11.494569 9.442840 43 H 9.714939 11.114606 13.068617 11.478517 9.188233 44 H 5.965973 7.011593 8.965291 8.253404 6.074684 45 H 4.771307 5.428328 7.243974 6.627383 4.575213 46 H 5.813989 6.860846 8.424719 6.308649 3.967741 47 H 5.432687 7.011837 8.900466 7.515356 5.117008 48 H 6.732076 8.111632 9.907422 8.018038 5.634603 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956555 2.523286 0.000000 44 H 4.465626 5.956986 4.509842 0.000000 45 H 4.539659 7.164248 6.067673 1.773165 0.000000 46 H 3.523837 6.455145 6.092755 4.758796 4.400551 47 H 4.916975 6.925707 6.014405 4.911379 4.844923 48 H 3.563085 5.188412 4.586176 4.420201 4.745670 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327056 0.0737501 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8659015530 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8114951086 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= -0.000013 -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 1361. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1361. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2560 463. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000225 -0.000003036 -0.000001804 2 9 -0.000000310 -0.000001656 -0.000000927 3 9 0.000002316 0.000002591 0.000001173 4 8 0.000000603 0.000000741 0.000000261 5 7 -0.000002032 0.000001015 0.000000808 6 7 -0.000002003 0.000001206 0.000001264 7 7 -0.000002828 0.000002169 0.000001492 8 7 0.000000230 -0.000000857 -0.000000683 9 7 0.000000066 0.000001985 0.000001178 10 6 -0.000002943 0.000002286 0.000002233 11 6 -0.000002474 0.000001057 0.000001412 12 6 -0.000001435 -0.000000486 -0.000000083 13 6 0.000000199 -0.000000150 -0.000000212 14 6 0.000000846 -0.000001303 -0.000000966 15 6 0.000002254 -0.000000963 -0.000001025 16 6 0.000000433 -0.000001758 -0.000001141 17 6 -0.000000481 -0.000002485 -0.000001661 18 6 0.000000112 -0.000001426 -0.000000771 19 6 0.000000199 0.000001400 0.000000923 20 6 0.000000026 -0.000000666 -0.000000375 21 6 -0.000000727 -0.000000993 -0.000000714 22 6 -0.000000437 -0.000000499 -0.000000154 23 6 -0.000000092 0.000000751 0.000000503 24 6 0.000000754 0.000001108 0.000000578 25 6 0.000000745 0.000000376 0.000000115 26 6 0.000000375 0.000000216 0.000000000 27 6 0.000001340 0.000001239 0.000000474 28 6 0.000001126 0.000001634 0.000000999 29 6 0.000001230 0.000000883 0.000000216 30 6 0.000000564 -0.000000251 -0.000000173 31 6 -0.000000088 -0.000000566 -0.000000309 32 1 -0.000002950 0.000003088 0.000002465 33 1 -0.000002233 0.000000727 0.000000914 34 1 0.000000632 0.000000336 0.000000334 35 1 0.000000332 -0.000001937 -0.000001372 36 1 -0.000000643 -0.000003172 -0.000001836 37 1 -0.000001296 -0.000001868 -0.000000960 38 1 -0.000001217 -0.000000674 -0.000000218 39 1 0.000001368 0.000001919 0.000001014 40 1 0.000001317 0.000000718 0.000000204 41 1 0.000001416 0.000001869 0.000000905 42 1 0.000001349 0.000001143 0.000000507 43 1 0.000000120 -0.000000816 -0.000000532 44 1 -0.000001925 -0.000001026 -0.000000377 45 1 -0.000001689 -0.000000485 -0.000000082 46 1 0.000002740 -0.000000439 -0.000000762 47 1 0.000002726 -0.000001974 -0.000001744 48 1 0.000002611 -0.000000972 -0.000001092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003172 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 0.000000239 RMS 0.000000061 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= -6.68D-11 DEPred=-2.45D-11 R= 2.72D+00 Trust test= 2.72D+00 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-4.96738770D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.39759518D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002612 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 0.00000 0.00000 0.00000 0.00000 3.27922 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R4 2.54428 0.00000 0.00000 0.00000 0.00000 2.54429 R5 2.65515 0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.84976 0.00000 0.00000 0.00000 0.00000 1.84976 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54119 -0.00000 0.00000 -0.00000 -0.00000 2.54119 R9 2.72580 0.00000 0.00000 0.00000 0.00000 2.72580 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49830 -0.00000 0.00000 -0.00000 -0.00000 2.49830 R13 2.46475 -0.00000 0.00000 -0.00000 -0.00000 2.46475 R14 2.60059 0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 -0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70029 0.00000 0.00000 0.00000 0.00000 2.70029 R33 2.65167 -0.00000 0.00000 -0.00000 -0.00000 2.65167 R34 2.65127 -0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65140 -0.00000 0.00000 -0.00000 -0.00000 2.65140 R38 2.05055 -0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64971 -0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 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 1.56443 0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85047 0.00000 0.00000 0.00000 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0.03242 D103 0.00100 0.00000 0.00000 -0.00000 -0.00000 0.00100 D104 3.13693 -0.00000 0.00000 -0.00000 -0.00000 3.13693 D105 -0.02773 0.00000 0.00000 -0.00000 -0.00000 -0.02773 D106 3.10241 -0.00000 0.00000 -0.00000 -0.00000 3.10240 D107 -3.13142 0.00000 0.00000 0.00000 0.00000 -3.13141 D108 -0.00128 -0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.13922 -0.00000 0.00000 -0.00000 -0.00000 3.13922 D110 0.00005 -0.00000 0.00000 0.00000 0.00000 0.00005 D111 0.00334 -0.00000 0.00000 -0.00000 -0.00000 0.00334 D112 -3.13584 0.00000 0.00000 0.00000 0.00000 -3.13584 D113 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D114 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D115 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 D116 3.14016 -0.00000 0.00000 -0.00000 -0.00000 3.14016 D117 0.00061 0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D120 0.00010 0.00000 0.00000 -0.00000 -0.00000 0.00010 D121 3.13079 -0.00000 0.00000 -0.00000 -0.00000 3.13078 D122 0.00047 0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000150 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.675897D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995439 7.984304 6.706317 2 9 0 -2.014300 10.796732 2.824213 3 9 0 2.463745 9.476364 0.054283 4 8 0 1.049218 8.394193 4.507370 5 7 0 1.083032 11.160043 5.095505 6 7 0 2.108706 10.875578 5.924523 7 7 0 2.700839 12.490070 4.453910 8 7 0 -0.529431 7.361493 6.476605 9 7 0 3.814978 4.264215 11.912594 10 6 0 3.051101 11.700004 5.501633 11 6 0 1.454045 12.115014 4.224471 12 6 0 -0.144466 10.404106 5.144609 13 6 0 -0.084086 9.167659 4.204844 14 6 0 -1.387650 8.322017 4.372606 15 6 0 -1.376622 7.099752 3.447389 16 6 0 -1.519681 7.874236 5.800091 17 6 0 -2.201414 7.296724 8.061963 18 6 0 -0.888168 7.035720 7.764637 19 6 0 3.016080 4.736441 11.211062 20 6 0 0.111761 6.450621 8.664185 21 6 0 -0.089855 6.417308 10.052428 22 6 0 0.857269 5.852851 10.892015 23 6 0 2.034523 5.316010 10.349381 24 6 0 2.251842 5.351014 8.964599 25 6 0 1.295139 5.914780 8.134203 26 6 0 0.062862 9.644519 2.768862 27 6 0 1.203654 9.323510 2.033391 28 6 0 1.350576 9.800497 0.738774 29 6 0 0.394184 10.599688 0.128432 30 6 0 -0.749340 10.926287 0.851624 31 6 0 -0.894012 10.448219 2.145033 32 1 0 4.024370 11.736150 5.972210 33 1 0 0.792749 12.501765 3.462273 34 1 0 0.850019 7.941961 5.352328 35 1 0 -2.242495 8.956742 4.125403 36 1 0 -2.739546 7.104420 8.979633 37 1 0 -0.985671 6.851881 10.484660 38 1 0 0.697491 5.832421 11.965099 39 1 0 3.163803 4.934614 8.549073 40 1 0 1.454548 5.937024 7.061517 41 1 0 1.972613 8.706132 2.481045 42 1 0 0.543394 10.955663 -0.885222 43 1 0 -1.529818 11.547838 0.425538 44 1 0 -0.974930 11.057082 4.874127 45 1 0 -0.276417 10.078950 6.177757 46 1 0 -0.498365 6.482901 3.651092 47 1 0 -2.273724 6.494756 3.601389 48 1 0 -1.346466 7.412746 2.400486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893170 0.000000 3 F 8.733755 5.428514 0.000000 4 O 4.621972 4.241504 4.796036 0.000000 5 N 5.414236 3.858008 5.491362 2.827892 0.000000 6 N 5.918020 5.159197 6.045127 3.047641 1.349147 7 N 7.604133 5.268381 5.338103 4.416664 2.190415 8 N 2.553793 5.229309 7.394458 2.726993 4.351603 9 N 9.344848 12.619547 13.023513 8.918716 10.074159 10 C 7.198495 5.800238 5.912967 3.990549 2.080815 11 C 6.558981 3.965855 5.037106 3.753456 1.344738 12 C 4.052458 3.005773 5.794384 2.422954 1.442430 13 C 4.016674 2.878498 4.879949 1.405044 2.474881 14 C 2.853987 2.985704 5.900311 2.441658 3.831611 15 C 3.744811 3.802978 5.648882 2.946834 5.025150 16 C 1.735287 4.200177 7.172783 2.922452 4.250539 17 C 1.714940 6.302308 9.520371 4.940261 5.874750 18 C 2.541740 6.310402 8.754520 4.026003 5.293385 19 C 8.184113 11.505264 12.134482 7.885885 9.077410 20 C 3.979965 7.583805 9.424297 4.683526 5.988113 21 C 4.700463 8.667753 10.762973 5.996101 6.959905 22 C 6.075074 9.888241 11.539803 6.874515 7.862365 23 C 6.759603 10.151820 11.112238 6.676461 7.915887 24 C 6.290311 9.249874 9.821261 5.529389 7.076780 25 C 4.973012 7.936110 8.907055 4.400214 6.065596 26 C 5.254813 2.375976 3.627872 2.357673 2.958179 27 C 6.423557 3.626432 2.351183 2.647272 3.572665 28 C 7.602498 4.082148 1.346378 4.033711 4.571766 29 C 7.848461 3.620339 2.355936 4.946552 5.045822 30 C 6.926591 2.346916 3.614131 4.796957 4.628472 31 C 5.593941 1.355652 4.073115 3.684536 3.622248 32 H 7.993309 6.874440 6.524113 4.708075 3.122816 33 H 6.729163 3.345711 4.853830 4.246193 2.133525 34 H 4.077085 4.769215 5.746981 0.978850 3.236712 35 H 2.858964 2.265113 6.244415 3.361210 4.105455 36 H 2.451050 7.214454 10.600105 6.001615 6.793131 37 H 4.426899 8.677695 11.295094 6.499808 7.202970 38 H 6.776661 10.749605 12.580363 7.893296 8.701926 39 H 7.115661 9.692844 9.658108 5.724991 7.417055 40 H 4.911202 7.321503 7.914969 3.567301 5.593134 41 H 6.561669 4.514848 2.592999 2.248545 3.694378 42 H 8.887282 4.508544 2.599758 5.991414 6.008500 43 H 7.368514 2.559789 4.514131 5.766997 5.365255 44 H 4.108690 2.313054 6.128136 3.364917 2.072394 45 H 3.472751 3.844699 6.735616 2.717703 2.046492 46 H 4.221846 4.646604 5.538227 2.604085 5.144200 47 H 3.518551 4.379304 6.626882 3.933269 5.938442 48 H 4.646070 3.475185 4.927565 3.337888 5.216111 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428697 6.389698 0.000000 9 N 9.081767 11.159658 7.616890 0.000000 10 C 1.321598 1.358164 5.709068 9.847584 0.000000 11 C 2.203397 1.322046 5.621587 11.239052 2.086615 12 C 2.430502 3.595007 3.343636 9.958971 3.466766 13 C 3.268428 4.342379 2.936233 9.932567 4.233655 14 C 4.599307 5.839094 2.466973 10.019208 5.691046 15 C 5.704434 6.833322 3.156326 10.327279 6.707232 16 C 4.710492 6.397727 1.304289 8.879951 5.968050 17 C 5.996164 8.001311 2.305012 7.760184 7.316630 18 C 5.206898 7.320643 1.376171 6.856120 6.511112 19 C 8.152290 10.289667 6.471215 1.163350 9.005000 20 C 5.574387 7.804146 2.454857 5.389467 6.796873 21 C 6.461381 8.718360 3.724408 4.831537 7.647366 22 C 7.174250 9.428713 4.867729 3.509044 8.249747 23 C 7.105890 9.309549 5.075062 2.592283 8.080191 24 C 6.307406 8.456597 4.238823 3.509302 7.276031 25 C 5.491275 7.665180 2.858263 4.832204 6.594137 26 C 3.957168 4.230304 4.394357 11.253172 4.541214 27 C 4.285900 4.257648 5.157058 11.402374 4.592328 28 C 5.350005 4.781134 6.511979 12.711332 5.402290 29 C 6.050650 5.253946 7.185977 13.809654 6.094356 30 C 5.822826 5.227391 6.663072 13.695302 6.055127 31 C 4.845978 4.735296 5.331352 12.482859 5.328944 32 H 2.100625 2.150666 6.334757 9.547871 1.081667 33 H 3.230929 2.150416 6.103831 12.181914 3.146738 34 H 3.243118 4.991792 1.871850 8.084176 4.357745 35 H 5.084458 6.085136 3.317764 10.924886 6.118958 36 H 6.860093 8.892985 3.349006 7.722099 8.169912 37 H 6.823501 9.041542 4.066001 5.637486 8.039302 38 H 7.994594 10.235021 5.828119 3.490094 9.041262 39 H 6.580012 8.606371 4.881070 3.490951 7.420924 40 H 5.109794 7.162071 2.511455 5.648263 6.180142 41 H 4.072168 4.329052 4.902324 10.586740 4.387523 42 H 6.987792 5.959471 8.262295 14.807527 6.901779 43 H 6.627942 5.917266 7.425744 14.614051 6.839203 44 H 3.262681 3.967533 4.052626 10.891570 4.125050 45 H 2.527361 4.201095 2.745523 9.134496 3.762623 46 H 5.591147 6.853138 2.959124 9.580184 6.575818 47 H 6.617722 7.836891 3.472846 10.541525 7.685004 48 H 6.028951 6.810025 4.157514 11.270934 6.880137 11 12 13 14 15 11 C 0.000000 12 C 2.515770 0.000000 13 C 3.324626 1.554222 0.000000 14 C 4.741730 2.544915 1.562861 0.000000 15 C 5.811143 3.913760 2.553551 1.532996 0.000000 16 C 5.413855 2.953153 2.505731 1.501884 2.481028 17 C 7.162726 4.732632 4.781301 3.914689 4.691841 18 C 6.619514 4.331704 4.226563 3.661955 4.345263 19 C 10.280844 8.883318 8.850639 8.888963 9.227984 20 C 7.321075 5.299351 5.225550 4.916097 5.463663 21 C 8.295333 6.323308 6.462097 6.129646 6.763729 22 C 9.166623 7.399330 7.522789 7.323874 7.871943 23 C 9.169402 7.597787 7.555067 7.514598 7.902857 24 C 8.298011 6.772618 6.532887 6.569563 6.831065 25 C 7.331723 5.582489 5.284255 5.209775 5.523468 26 C 3.187089 2.502824 1.520208 2.534756 3.001391 27 C 3.557530 3.558762 2.529382 3.631773 3.688131 28 C 4.185425 4.691575 3.804258 4.784195 4.697683 29 C 4.494113 5.048804 4.347020 5.135731 5.138169 30 C 4.200485 4.366723 3.844402 4.425718 4.666246 31 C 3.551851 3.092123 2.557076 3.118733 3.625089 32 H 3.131246 4.454039 5.157533 6.595832 7.552590 33 H 1.080664 2.847595 3.526544 4.801369 5.821351 34 H 4.364777 2.663514 1.921355 2.472136 3.048940 35 H 4.863014 2.745062 2.170144 1.093044 2.158205 36 H 8.081078 5.685928 5.840123 4.953268 5.697658 37 H 8.534796 6.468545 6.753649 6.299214 7.052480 38 H 9.998034 8.253986 8.482702 8.257836 8.857735 39 H 8.554742 7.242263 6.880391 7.045077 7.164528 40 H 6.798263 5.117245 4.578752 4.582196 4.735966 41 H 3.863797 3.802593 2.722958 3.875167 3.838183 42 H 5.318115 6.093950 5.431341 6.189490 6.109503 43 H 4.863848 5.049450 4.694523 5.099557 5.379639 44 H 2.727855 1.090508 2.193504 2.811128 4.225801 45 H 3.309891 1.091115 2.181703 2.753221 4.188195 46 H 5.988436 4.210901 2.772398 2.166508 1.092399 47 H 6.772872 4.711506 3.507575 2.172276 1.092945 48 H 5.768978 4.233585 2.815853 2.172032 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726415 6.610153 5.692775 0.000000 20 C 3.590448 2.535614 1.466760 4.226117 0.000000 21 C 4.716927 3.032162 2.500745 3.716797 1.403202 22 C 5.971899 4.410160 3.771767 2.451250 2.424116 23 C 6.314501 5.205639 4.263852 1.428933 2.797185 24 C 5.532192 4.942877 3.760028 2.451194 2.424733 25 C 4.148585 3.760435 2.481918 3.717147 1.402993 26 C 3.850544 6.217394 5.715597 10.202032 6.705088 27 C 4.868776 7.214293 6.515894 10.419008 7.308430 28 C 6.129094 8.515551 7.875196 11.751058 8.693013 29 C 6.577134 8.977060 8.523961 12.809242 9.494925 30 C 5.864791 8.201904 7.933822 12.641620 9.044844 31 C 4.514012 6.830174 6.574582 11.406407 7.713087 32 H 6.758736 7.926914 7.031349 8.801031 7.105777 33 H 5.676861 7.564034 7.156358 11.193176 8.008744 34 H 2.412583 4.131549 3.108344 7.020822 3.706416 35 H 2.121051 4.272452 4.332268 9.781110 5.694181 36 H 3.491443 1.081058 2.215521 6.611643 2.942262 37 H 4.824475 2.746886 2.727972 4.584403 2.163214 38 H 6.862374 5.077629 4.648240 2.673125 3.409001 39 H 6.175217 5.882380 4.631248 2.673439 3.409764 40 H 3.766964 4.026876 2.681386 4.593311 2.152999 41 H 4.889196 7.110244 6.236240 9.646785 6.839687 42 H 7.644926 10.048578 9.603925 13.824362 10.567540 43 H 6.510090 8.765728 8.639056 13.542077 9.826073 44 H 3.359266 5.080044 4.953173 9.799766 6.063408 45 H 2.559121 3.872548 3.486212 8.044694 4.415629 46 H 2.756283 4.797756 4.168789 8.517898 5.050188 47 H 2.702932 4.532670 4.420977 9.432964 5.596819 48 H 3.435155 5.726841 5.396878 10.189242 6.502771 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411227 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967969 8.999635 8.949173 7.849393 6.649537 27 C 8.626941 9.520539 9.268554 8.057361 6.989114 28 C 10.013239 10.904841 10.627426 9.395445 8.354295 29 C 10.780180 11.772919 11.622210 10.444009 9.319466 30 C 10.267454 11.363556 11.376841 10.291314 9.073647 31 C 8.911891 10.034645 10.110748 9.076585 7.823977 32 H 7.865437 8.297483 8.021055 7.270916 6.783160 33 H 9.012754 9.970621 10.030421 9.139901 8.091211 34 H 5.029798 5.920521 5.767947 4.661182 3.470796 35 H 6.797956 8.064100 8.383657 7.524503 6.151330 36 H 2.940046 4.261538 5.278859 5.290426 4.290533 37 H 1.085433 2.135516 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144950 1.084695 41 H 8.174247 8.951515 8.567816 7.305564 6.341042 42 H 11.858746 12.839024 12.658810 11.460797 10.359810 43 H 11.003310 12.152292 12.248382 11.207906 9.956668 44 H 7.008969 8.164310 8.484994 7.726787 6.498044 45 H 5.334369 6.431904 6.740066 6.042513 4.861870 46 H 6.414692 7.393624 7.255635 6.089184 4.861862 47 H 6.811107 7.960426 8.092332 7.110057 5.798238 48 H 7.818067 8.910431 8.888887 7.764415 6.488258 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789203 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507260 5.412168 6.187470 6.972771 7.047311 33 H 3.029424 3.508824 3.876270 3.858917 3.416966 34 H 3.192587 3.612351 4.998959 5.878808 5.632095 35 H 2.761867 4.048083 5.009126 5.062324 4.101982 36 H 7.271813 8.289962 9.586954 10.019028 9.199572 37 H 8.272350 9.073370 10.446755 11.099618 10.461933 38 H 9.975250 10.539579 11.924870 12.764228 12.310570 39 H 8.075264 8.096833 9.378986 10.520031 10.510165 40 H 5.840307 6.067395 7.410419 8.422141 8.265146 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413271 3.873590 3.383488 2.165421 1.084906 44 H 2.739432 3.977597 4.907966 4.960373 4.030947 45 H 3.453173 4.465094 5.683940 6.108617 5.413809 46 H 3.330035 3.685497 4.786086 5.491240 5.257727 47 H 4.009207 4.748961 5.679616 6.002469 5.433547 48 H 2.665092 3.207630 3.966948 4.283537 3.885937 31 32 33 34 35 31 C 0.000000 32 H 6.363689 0.000000 33 H 2.966031 4.162851 0.000000 34 H 4.428286 4.985643 4.936335 0.000000 35 H 2.822194 7.099958 4.713771 3.478328 0.000000 36 H 7.829352 8.732014 8.488209 5.171440 5.219359 37 H 9.082480 8.325791 9.186832 5.558675 6.815438 38 H 10.966868 9.046373 10.806816 6.942778 8.936763 39 H 9.374297 7.324050 9.421211 4.961544 8.060672 40 H 7.073784 6.435871 7.515873 2.703063 5.604246 41 H 3.371248 5.057564 4.094108 3.176231 4.531430 42 H 3.392062 7.729860 4.620965 6.934223 6.071510 43 H 2.137773 7.851754 3.940311 6.552803 4.572821 44 H 2.797359 5.163325 2.684237 3.641853 2.564905 45 H 4.096419 4.613602 3.793020 2.552824 3.055646 46 H 4.260105 7.310223 6.158681 2.615568 3.063796 47 H 4.433334 8.529888 6.745870 3.862377 2.517328 48 H 3.079621 7.764980 5.621543 3.717254 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324857 0.000000 38 H 4.726966 2.462526 0.000000 39 H 6.304202 4.963924 4.307898 0.000000 40 H 4.757353 4.302271 4.962781 2.477742 0.000000 41 H 8.185449 8.731984 9.991568 7.243221 5.377459 42 H 11.087161 12.184141 13.834816 11.494586 9.442859 43 H 9.714934 11.114587 13.068602 11.478530 9.188247 44 H 5.965952 7.011556 8.965264 8.253421 6.074704 45 H 4.771304 5.428299 7.243952 6.627401 4.575239 46 H 5.813994 6.860850 8.424720 6.308636 3.967726 47 H 5.432697 7.011850 8.900475 7.515339 5.116987 48 H 6.732081 8.111634 9.907422 8.018029 5.634593 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523287 0.000000 44 H 4.465626 5.956987 4.509843 0.000000 45 H 4.539652 7.164244 6.067674 1.773165 0.000000 46 H 3.523848 6.455154 6.092757 4.758787 4.400553 47 H 4.916984 6.925715 6.014405 4.911369 4.844931 48 H 3.563092 5.188421 4.586177 4.420194 4.745674 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327060 0.0737500 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8659284213 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8115219324 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= 0.000019 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 2417. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2255 856. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 252. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2355 79. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000226 -0.000002991 -0.000001926 2 9 -0.000000657 -0.000001545 -0.000000906 3 9 0.000001979 0.000002643 0.000001378 4 8 0.000000622 0.000000754 0.000000484 5 7 -0.000001997 0.000000367 0.000000914 6 7 -0.000002522 0.000001676 0.000001326 7 7 -0.000002705 0.000002258 0.000002182 8 7 0.000000584 -0.000000888 -0.000000635 9 7 0.000000183 0.000001961 0.000001292 10 6 -0.000002590 0.000002258 0.000001694 11 6 -0.000002333 0.000001094 0.000000984 12 6 -0.000001366 -0.000000182 0.000000109 13 6 0.000000055 -0.000000214 -0.000000048 14 6 0.000000717 -0.000001315 -0.000000987 15 6 0.000002299 -0.000001292 -0.000001249 16 6 0.000000363 -0.000001518 -0.000001052 17 6 -0.000000276 -0.000002579 -0.000001466 18 6 -0.000000051 -0.000001372 -0.000001001 19 6 0.000000028 0.000001403 0.000000808 20 6 0.000000021 -0.000000684 -0.000000491 21 6 -0.000000672 -0.000001113 -0.000000424 22 6 -0.000000866 -0.000000287 -0.000000080 23 6 0.000000217 0.000000661 0.000000382 24 6 0.000000843 0.000001087 0.000000521 25 6 0.000000792 0.000000441 0.000000127 26 6 0.000000589 0.000000149 0.000000035 27 6 0.000001029 0.000001269 0.000000685 28 6 0.000001710 0.000001556 0.000000550 29 6 0.000001039 0.000000841 0.000000437 30 6 0.000000360 -0.000000192 -0.000000239 31 6 0.000000377 -0.000000549 -0.000000450 32 1 -0.000003056 0.000003034 0.000002492 33 1 -0.000002355 0.000000687 0.000000774 34 1 0.000000484 0.000000574 0.000000045 35 1 0.000000372 -0.000002019 -0.000001289 36 1 -0.000000750 -0.000003129 -0.000001911 37 1 -0.000001293 -0.000001906 -0.000000969 38 1 -0.000001241 -0.000000689 -0.000000211 39 1 0.000001385 0.000001944 0.000000968 40 1 0.000001343 0.000000699 0.000000228 41 1 0.000001485 0.000001826 0.000000921 42 1 0.000001378 0.000001142 0.000000461 43 1 0.000000178 -0.000000816 -0.000000555 44 1 -0.000001768 -0.000001033 -0.000000240 45 1 -0.000001721 -0.000000720 -0.000000141 46 1 0.000002692 -0.000000428 -0.000000761 47 1 0.000002736 -0.000001899 -0.000001702 48 1 0.000002588 -0.000000963 -0.000001062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003129 RMS 0.000001348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000222 RMS 0.000000054 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= 3.64D-11 DEPred=-1.68D-11 R=-2.17D+00 Trust test=-2.17D+00 RLast= 9.74D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-4.45344900D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.39759566D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002823 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 -0.00000 0.00000 -0.00000 -0.00000 3.27922 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R4 2.54429 -0.00000 0.00000 -0.00000 -0.00000 2.54428 R5 2.65515 -0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.84976 -0.00000 0.00000 -0.00000 -0.00000 1.84976 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54119 0.00000 0.00000 0.00000 0.00000 2.54119 R9 2.72580 -0.00000 0.00000 -0.00000 -0.00000 2.72580 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49830 0.00000 0.00000 0.00000 0.00000 2.49830 R13 2.46475 0.00000 0.00000 0.00000 0.00000 2.46475 R14 2.60059 -0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 -0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70029 -0.00000 0.00000 -0.00000 -0.00000 2.70029 R33 2.65167 0.00000 0.00000 0.00000 0.00000 2.65167 R34 2.65127 0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65140 0.00000 0.00000 0.00000 0.00000 2.65140 R38 2.05055 0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64971 0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 -0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 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 1.56443 -0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85047 -0.00000 0.00000 -0.00000 -0.00000 1.85047 A3 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11244 -0.00000 0.00000 -0.00000 -0.00000 2.11243 A5 2.25108 0.00000 0.00000 0.00000 0.00000 2.25108 A6 1.78642 0.00000 0.00000 0.00000 0.00000 1.78642 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96125 -0.00000 0.00000 -0.00000 -0.00000 1.96125 A9 2.01067 0.00000 0.00000 -0.00000 -0.00000 2.01067 A10 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A11 2.15103 0.00000 0.00000 0.00000 0.00000 2.15103 A12 1.92757 -0.00000 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 1.94258 -0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90267 0.00000 0.00000 0.00000 0.00000 1.90267 A17 1.86640 0.00000 0.00000 -0.00000 -0.00000 1.86640 A18 1.93474 0.00000 0.00000 0.00000 0.00000 1.93475 A19 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91787 A20 1.89779 -0.00000 0.00000 0.00000 0.00000 1.89779 A21 1.91674 -0.00000 0.00000 -0.00000 -0.00000 1.91674 A22 1.93029 -0.00000 0.00000 0.00000 0.00000 1.93029 A23 1.87349 0.00000 0.00000 -0.00000 -0.00000 1.87349 A24 1.91044 0.00000 0.00000 0.00000 0.00000 1.91044 A25 1.90219 0.00000 0.00000 0.00000 0.00000 1.90219 A26 1.93024 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A27 1.93973 0.00000 0.00000 0.00000 0.00000 1.93973 A28 1.91418 -0.00000 0.00000 -0.00000 -0.00000 1.91418 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91405 -0.00000 0.00000 -0.00000 -0.00000 1.91405 A31 1.90935 -0.00000 0.00000 0.00000 0.00000 1.90935 A32 1.89583 0.00000 0.00000 -0.00000 -0.00000 1.89582 A33 1.92139 0.00000 0.00000 -0.00000 -0.00000 1.92139 A34 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A35 1.92829 0.00000 0.00000 -0.00000 -0.00000 1.92829 A36 1.89764 0.00000 0.00000 0.00000 0.00000 1.89764 A37 1.89452 0.00000 0.00000 0.00000 0.00000 1.89452 A38 1.89240 0.00000 0.00000 0.00000 0.00000 1.89240 A39 1.98203 0.00000 0.00000 0.00000 0.00000 1.98203 A40 2.15582 0.00000 0.00000 -0.00000 -0.00000 2.15581 A41 2.14534 -0.00000 0.00000 0.00000 0.00000 2.14534 A42 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10815 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A44 2.24822 0.00000 0.00000 0.00000 0.00000 2.24822 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08372 -0.00000 0.00000 0.00000 0.00000 2.08372 A47 2.20894 -0.00000 0.00000 -0.00000 -0.00000 2.20894 A48 2.11562 0.00000 0.00000 -0.00000 -0.00000 2.11562 A49 2.08943 -0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07813 0.00000 0.00000 -0.00000 -0.00000 2.07813 A51 2.10696 0.00000 0.00000 0.00000 0.00000 2.10696 A52 2.09791 0.00000 0.00000 0.00000 0.00000 2.09791 A53 2.07814 -0.00000 0.00000 -0.00000 -0.00000 2.07814 A54 2.08860 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A55 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A56 2.09302 0.00000 0.00000 -0.00000 -0.00000 2.09302 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09348 0.00000 0.00000 0.00000 0.00000 2.09348 A59 2.09722 0.00000 0.00000 -0.00000 -0.00000 2.09722 A60 2.08824 -0.00000 0.00000 -0.00000 -0.00000 2.08824 A61 2.09302 0.00000 0.00000 0.00000 0.00000 2.09302 A62 2.10192 -0.00000 0.00000 -0.00000 -0.00000 2.10192 A63 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A64 2.08254 0.00000 0.00000 0.00000 0.00000 2.08254 A65 2.09345 -0.00000 0.00000 -0.00000 -0.00000 2.09345 A66 2.10013 -0.00000 0.00000 0.00000 0.00000 2.10013 A67 2.13671 0.00000 0.00000 -0.00000 -0.00000 2.13671 A68 2.04572 -0.00000 0.00000 -0.00000 -0.00000 2.04572 A69 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08747 -0.00000 0.00000 -0.00000 -0.00000 2.08747 A71 2.10189 -0.00000 0.00000 -0.00000 -0.00000 2.10189 A72 2.07048 0.00000 0.00000 0.00000 0.00000 2.07048 A73 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A74 2.13573 -0.00000 0.00000 -0.00000 -0.00000 2.13573 A75 2.06327 0.00000 0.00000 0.00000 0.00000 2.06327 A76 2.10042 -0.00000 0.00000 -0.00000 -0.00000 2.10042 A77 2.11950 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-0.00000 -0.01004 D11 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D12 -3.05384 -0.00000 0.00000 -0.00001 -0.00001 -3.05385 D13 0.09595 -0.00000 0.00000 -0.00001 -0.00001 0.09595 D14 -1.55450 -0.00000 0.00000 -0.00003 -0.00003 -1.55453 D15 2.58924 -0.00000 0.00000 -0.00003 -0.00003 2.58921 D16 0.54035 -0.00000 0.00000 -0.00004 -0.00004 0.54032 D17 1.47965 -0.00000 0.00000 -0.00002 -0.00002 1.47963 D18 -0.65979 -0.00000 0.00000 -0.00003 -0.00003 -0.65982 D19 -2.70868 -0.00000 0.00000 -0.00003 -0.00003 -2.70871 D20 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00449 D21 3.12921 -0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D23 -3.13479 -0.00000 0.00000 -0.00000 -0.00000 -3.13479 D24 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D25 3.13966 0.00000 0.00000 0.00000 0.00000 3.13966 D26 -0.00881 0.00000 0.00000 0.00000 0.00000 -0.00881 D27 3.13451 0.00000 0.00000 0.00001 0.00001 3.13451 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 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D102 0.03242 -0.00000 0.00000 -0.00000 -0.00000 0.03241 D103 0.00100 -0.00000 0.00000 0.00000 0.00000 0.00100 D104 3.13693 0.00000 0.00000 0.00000 0.00000 3.13693 D105 -0.02773 0.00000 0.00000 0.00000 0.00000 -0.02773 D106 3.10240 0.00000 0.00000 0.00000 0.00000 3.10241 D107 -3.13141 -0.00000 0.00000 -0.00000 -0.00000 -3.13142 D108 -0.00128 0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.13922 0.00000 0.00000 0.00000 0.00000 3.13922 D110 0.00005 0.00000 0.00000 -0.00000 -0.00000 0.00005 D111 0.00334 0.00000 0.00000 0.00000 0.00000 0.00334 D112 -3.13584 -0.00000 0.00000 -0.00000 -0.00000 -3.13584 D113 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D114 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D115 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 D116 3.14016 0.00000 0.00000 0.00000 0.00000 3.14016 D117 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D120 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D121 3.13078 0.00000 0.00000 0.00000 0.00000 3.13079 D122 0.00047 -0.00000 0.00000 0.00000 0.00000 0.00047 D123 -0.00976 0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.798214D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995442 7.984299 6.706313 2 9 0 -2.014304 10.796743 2.824211 3 9 0 2.463722 9.476344 0.054266 4 8 0 1.049213 8.394201 4.507365 5 7 0 1.083041 11.160032 5.095515 6 7 0 2.108686 10.875574 5.924570 7 7 0 2.700882 12.490028 4.453941 8 7 0 -0.529430 7.361503 6.476603 9 7 0 3.814990 4.264238 11.912594 10 6 0 3.051104 11.699979 5.501690 11 6 0 1.454090 12.114981 4.224472 12 6 0 -0.144469 10.404113 5.144604 13 6 0 -0.084092 9.167665 4.204839 14 6 0 -1.387655 8.322023 4.372604 15 6 0 -1.376630 7.099758 3.447387 16 6 0 -1.519682 7.874242 5.800090 17 6 0 -2.201415 7.296719 8.061958 18 6 0 -0.888167 7.035723 7.764633 19 6 0 3.016090 4.736460 11.211059 20 6 0 0.111764 6.450627 8.664181 21 6 0 -0.089864 6.417287 10.052422 22 6 0 0.857262 5.852834 10.892009 23 6 0 2.034531 5.316025 10.349378 24 6 0 2.251863 5.351056 8.964599 25 6 0 1.295158 5.914818 8.134203 26 6 0 0.062853 9.644522 2.768856 27 6 0 1.203641 9.323506 2.033381 28 6 0 1.350559 9.800485 0.738761 29 6 0 0.394167 10.599679 0.128421 30 6 0 -0.749352 10.926287 0.851616 31 6 0 -0.894020 10.448224 2.145028 32 1 0 4.024359 11.736123 5.972296 33 1 0 0.792821 12.501723 3.462246 34 1 0 0.850014 7.941971 5.352324 35 1 0 -2.242500 8.956748 4.125404 36 1 0 -2.739548 7.104411 8.979627 37 1 0 -0.985693 6.851835 10.484653 38 1 0 0.697473 5.832383 11.965091 39 1 0 3.163837 4.934680 8.549075 40 1 0 1.454578 5.937081 7.061518 41 1 0 1.972599 8.706125 2.481033 42 1 0 0.543374 10.955648 -0.885236 43 1 0 -1.529829 11.547839 0.425531 44 1 0 -0.974922 11.057099 4.874117 45 1 0 -0.276432 10.078955 6.177750 46 1 0 -0.498373 6.482906 3.651087 47 1 0 -2.273732 6.494762 3.601390 48 1 0 -1.346478 7.412752 2.400484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893178 0.000000 3 F 8.733751 5.428514 0.000000 4 O 4.621972 4.241504 4.796036 0.000000 5 N 5.414237 3.858024 5.491383 2.827877 0.000000 6 N 5.917999 5.159214 6.045194 3.047649 1.349147 7 N 7.604135 5.268417 5.338135 4.416635 2.190415 8 N 2.553793 5.229311 7.394452 2.726990 4.351584 9 N 9.344848 12.619548 13.023514 8.918718 10.074129 10 C 7.198479 5.800266 5.913036 3.990541 2.080815 11 C 6.558994 3.965885 5.037101 3.753420 1.344738 12 C 4.052466 3.005773 5.794390 2.422952 1.442429 13 C 4.016676 2.878498 4.879949 1.405044 2.474879 14 C 2.853986 2.985708 5.900305 2.441658 3.831610 15 C 3.744805 3.802983 5.648870 2.946837 5.025150 16 C 1.735287 4.200181 7.172777 2.922451 4.250530 17 C 1.714940 6.302315 9.520368 4.940261 5.874744 18 C 2.541740 6.310406 8.754516 4.026003 5.293370 19 C 8.184114 11.505265 12.134483 7.885886 9.077381 20 C 3.979965 7.583808 9.424294 4.683525 5.988092 21 C 4.700463 8.667764 10.762981 5.996110 6.959903 22 C 6.075073 9.888250 11.539810 6.874523 7.862357 23 C 6.759603 10.151822 11.112237 6.676461 7.915859 24 C 6.290313 9.249868 9.821249 5.529379 7.076734 25 C 4.973014 7.936104 8.907042 4.400203 6.065549 26 C 5.254815 2.375976 3.627872 2.357673 2.958191 27 C 6.423555 3.626433 2.351183 2.647272 3.572680 28 C 7.602495 4.082149 1.346377 4.033711 4.571788 29 C 7.848460 3.620339 2.355936 4.946551 5.045847 30 C 6.926593 2.346917 3.614131 4.796957 4.628496 31 C 5.593945 1.355652 4.073115 3.684536 3.622267 32 H 7.993283 6.874470 6.524207 4.708074 3.122816 33 H 6.729192 3.345744 4.853778 4.246145 2.133525 34 H 4.077083 4.769213 5.746980 0.978850 3.236691 35 H 2.858963 2.265118 6.244411 3.361210 4.105460 36 H 2.451049 7.214460 10.600102 6.001616 6.793126 37 H 4.426897 8.677714 11.295109 6.499824 7.202987 38 H 6.776659 10.749619 12.580376 7.893308 8.701930 39 H 7.115663 9.692832 9.658088 5.724975 7.416994 40 H 4.911206 7.321491 7.914944 3.567276 5.593069 41 H 6.561665 4.514848 2.592999 2.248545 3.694386 42 H 8.887280 4.508544 2.599758 5.991413 6.008527 43 H 7.368518 2.559790 4.514131 5.766998 5.365280 44 H 4.108715 2.313053 6.128134 3.364916 2.072396 45 H 3.472748 3.844691 6.735625 2.717705 2.046491 46 H 4.221841 4.646607 5.538213 2.604089 5.144195 47 H 3.518541 4.379309 6.626869 3.933271 5.938440 48 H 4.646065 3.475189 4.927552 3.337892 5.216116 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428667 6.389667 0.000000 9 N 9.081722 11.159586 7.616891 0.000000 10 C 1.321598 1.358164 5.709032 9.847510 0.000000 11 C 2.203397 1.322046 5.621565 11.239005 2.086615 12 C 2.430500 3.595007 3.343634 9.958969 3.466765 13 C 3.268440 4.342375 2.936232 9.932569 4.233661 14 C 4.599307 5.839094 2.466974 10.019210 5.691046 15 C 5.704441 6.833320 3.156329 10.327285 6.707236 16 C 4.710472 6.397715 1.304290 8.879953 5.968031 17 C 5.996132 8.001297 2.305012 7.760184 7.316599 18 C 5.206862 7.320614 1.376171 6.856121 6.511071 19 C 8.152244 10.289598 6.471216 1.163350 9.004928 20 C 5.574345 7.804102 2.454857 5.389468 6.796820 21 C 6.461355 8.718338 3.724411 4.831537 7.647331 22 C 7.174220 9.428679 4.867731 3.509043 8.249702 23 C 7.105844 9.309486 5.075063 2.592283 8.080122 24 C 6.307343 8.456511 4.238822 3.509303 7.275944 25 C 5.491212 7.665101 2.858261 4.832205 6.594055 26 C 3.957202 4.230320 4.394356 11.253174 4.541246 27 C 4.285951 4.257664 5.157054 11.402376 4.592375 28 C 5.350064 4.781169 6.511976 12.711333 5.402353 29 C 6.050705 5.253997 7.185975 13.809655 6.094423 30 C 5.822870 5.227442 6.663072 13.695303 6.055183 31 C 4.846010 4.735331 5.331352 12.482860 5.328984 32 H 2.100625 2.150666 6.334715 9.547777 1.081667 33 H 3.230928 2.150416 6.103815 12.181873 3.146738 34 H 3.243108 4.991756 1.871847 8.084179 4.357721 35 H 5.084458 6.085148 3.317763 10.924887 6.118964 36 H 6.860060 8.892973 3.349007 7.722101 8.169880 37 H 6.823490 9.041545 4.066006 5.637484 8.039288 38 H 7.994573 10.235002 5.828122 3.490093 9.041229 39 H 6.579939 8.606261 4.881068 3.490953 7.420818 40 H 5.109718 7.161972 2.511451 5.648264 6.180045 41 H 4.072220 4.329051 4.902319 10.586741 4.387562 42 H 6.987852 5.959528 8.262292 14.807528 6.901852 43 H 6.627983 5.917324 7.425744 14.614053 6.839260 44 H 3.262674 3.967539 4.052635 10.891573 4.125049 45 H 2.527348 4.201093 2.745518 9.134500 3.762614 46 H 5.591155 6.853124 2.959128 9.580192 6.575816 47 H 6.617723 7.836889 3.472848 10.541530 7.685004 48 H 6.028970 6.810032 4.157516 11.270941 6.880154 11 12 13 14 15 11 C 0.000000 12 C 2.515771 0.000000 13 C 3.324614 1.554222 0.000000 14 C 4.741729 2.544916 1.562860 0.000000 15 C 5.811136 3.913761 2.553552 1.532997 0.000000 16 C 5.413849 2.953154 2.505731 1.501884 2.481028 17 C 7.162727 4.732639 4.781303 3.914689 4.691837 18 C 6.619499 4.331707 4.226564 3.661955 4.345263 19 C 10.280799 8.883316 8.850640 8.888965 9.227989 20 C 7.321049 5.299352 5.225551 4.916098 5.463665 21 C 8.295330 6.323324 6.462107 6.129650 6.763728 22 C 9.166610 7.399342 7.522798 7.323878 7.871943 23 C 9.169362 7.597786 7.555068 7.514600 7.902861 24 C 8.297947 6.772603 6.532879 6.569563 6.831073 25 C 7.331663 5.582472 5.284245 5.209774 5.523475 26 C 3.187087 2.502826 1.520208 2.534755 3.001390 27 C 3.557519 3.558767 2.529382 3.631769 3.688124 28 C 4.185427 4.691581 3.804259 4.784191 4.697674 29 C 4.494131 5.048809 4.347020 5.135727 5.138161 30 C 4.200513 4.366726 3.844402 4.425718 4.666243 31 C 3.551871 3.092124 2.557076 3.118734 3.625090 32 H 3.131246 4.454038 5.157543 6.595831 7.552598 33 H 1.080664 2.847597 3.526523 4.801367 5.821337 34 H 4.364742 2.663510 1.921354 2.472135 3.048942 35 H 4.863027 2.745063 2.170143 1.093044 2.158205 36 H 8.081083 5.685936 5.840125 4.953267 5.697653 37 H 8.534818 6.468575 6.753667 6.299220 7.052476 38 H 9.998035 8.254007 8.482716 8.257841 8.857733 39 H 8.554656 7.242237 6.880377 7.045075 7.164539 40 H 6.798182 5.117214 4.578733 4.582193 4.735979 41 H 3.863772 3.802598 2.722958 3.875161 3.838175 42 H 5.318137 6.093956 5.431341 6.189486 6.109495 43 H 4.863885 5.049454 4.694523 5.099557 5.379638 44 H 2.727866 1.090508 2.193507 2.811140 4.225811 45 H 3.309894 1.091115 2.181702 2.753213 4.188190 46 H 5.988418 4.210903 2.772400 2.166508 1.092399 47 H 6.772868 4.711506 3.507575 2.172276 1.092945 48 H 5.768975 4.233588 2.815855 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726416 6.610153 5.692775 0.000000 20 C 3.590448 2.535614 1.466761 4.226117 0.000000 21 C 4.716929 3.032160 2.500745 3.716796 1.403202 22 C 5.971900 4.410158 3.771767 2.451250 2.424116 23 C 6.314502 5.205639 4.263852 1.428933 2.797185 24 C 5.532192 4.942879 3.760028 2.451195 2.424734 25 C 4.148585 3.760438 2.481919 3.717147 1.402993 26 C 3.850544 6.217396 5.715598 10.202033 6.705089 27 C 4.868772 7.214292 6.515892 10.419009 7.308429 28 C 6.129090 8.515549 7.875194 11.751059 8.693012 29 C 6.577131 8.977060 8.523960 12.809243 9.494924 30 C 5.864791 8.201907 7.933824 12.641621 9.044845 31 C 4.514013 6.830178 6.574584 11.406408 7.713089 32 H 6.758711 7.926869 7.031298 8.800940 7.105710 33 H 5.676862 7.564051 7.156354 11.193138 8.008728 34 H 2.412579 4.131547 3.108342 7.020824 3.706416 35 H 2.121051 4.272451 4.332268 9.781110 5.694181 36 H 3.491442 1.081058 2.215522 6.611645 2.942264 37 H 4.824479 2.746880 2.727973 4.584403 2.163215 38 H 6.862376 5.077625 4.648240 2.673125 3.409001 39 H 6.175216 5.882384 4.631249 2.673440 3.409764 40 H 3.766964 4.026881 2.681387 4.593311 2.152999 41 H 4.889191 7.110241 6.236236 9.646785 6.839685 42 H 7.644923 10.048578 9.603924 13.824363 10.567539 43 H 6.510092 8.765732 8.639058 13.542078 9.826075 44 H 3.359281 5.080066 4.953188 9.799770 6.063419 45 H 2.559113 3.872549 3.486213 8.044698 4.415631 46 H 2.756284 4.797752 4.168789 8.517905 5.050190 47 H 2.702931 4.532662 4.420974 9.432969 5.596819 48 H 3.435155 5.726838 5.396878 10.189248 6.502773 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411228 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967979 8.999644 8.949174 7.849385 6.649527 27 C 8.626950 9.520547 9.268554 8.057351 6.989102 28 C 10.013247 10.904849 10.627426 9.395435 8.354283 29 C 10.780189 11.772927 11.622210 10.444000 9.319456 30 C 10.267464 11.363565 11.376842 10.291306 9.073638 31 C 8.911902 10.034654 10.110749 9.076578 7.823969 32 H 7.865384 8.297420 8.020968 7.270812 6.783066 33 H 9.012763 9.970619 10.030388 9.139843 8.091158 34 H 5.029806 5.920528 5.767948 4.661176 3.470786 35 H 6.797959 8.064102 8.383658 7.524502 6.151328 36 H 2.940043 4.261536 5.278861 5.290431 4.290539 37 H 1.085433 2.135515 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144949 1.084694 41 H 8.174255 8.951522 8.567815 7.305553 6.341029 42 H 11.858755 12.839032 12.658810 11.460788 10.359799 43 H 11.003321 12.152302 12.248384 11.207899 9.956661 44 H 7.008995 8.164330 8.485000 7.726779 6.498037 45 H 5.334388 6.431920 6.740069 6.042502 4.861856 46 H 6.414691 7.393624 7.255640 6.089195 4.861873 47 H 6.811100 7.960421 8.092335 7.110069 5.798250 48 H 7.818067 8.910432 8.888892 7.764423 6.488265 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507299 5.412229 6.187551 6.972853 7.047376 33 H 3.029396 3.508774 3.876226 3.858898 3.416971 34 H 3.192586 3.612350 4.998958 5.878807 5.632094 35 H 2.761867 4.048081 5.009123 5.062323 4.101983 36 H 7.271815 8.289961 9.586953 10.019028 9.199575 37 H 8.272368 9.073386 10.446771 11.099635 10.461951 38 H 9.975264 10.539593 11.924884 12.764242 12.310585 39 H 8.075249 8.096816 9.378968 10.520014 10.510151 40 H 5.840288 6.067372 7.410396 8.422121 8.265129 41 H 2.147221 1.082981 2.149436 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383489 2.165420 1.084906 44 H 2.739430 3.977595 4.907964 4.960370 4.030944 45 H 3.453173 4.465100 5.683947 6.108620 5.413809 46 H 3.330033 3.685489 4.786076 5.491231 5.257724 47 H 4.009206 4.748954 5.679607 6.002461 5.433544 48 H 2.665092 3.207624 3.966939 4.283529 3.885934 31 32 33 34 35 31 C 0.000000 32 H 6.363735 0.000000 33 H 2.966034 4.162851 0.000000 34 H 4.428285 4.985622 4.936294 0.000000 35 H 2.822196 7.099962 4.713789 3.478325 0.000000 36 H 7.829355 8.731966 8.488233 5.171439 5.219357 37 H 9.082498 8.325759 9.186868 5.558689 6.815444 38 H 10.966881 9.046321 10.806830 6.942790 8.936767 39 H 9.374284 7.323928 9.421129 4.961531 8.060668 40 H 7.073768 6.435765 7.515797 2.703040 5.604243 41 H 3.371248 5.057620 4.094047 3.176230 4.531426 42 H 3.392061 7.729951 4.620949 6.934222 6.071508 43 H 2.137773 7.851819 3.940335 6.552802 4.572823 44 H 2.797356 5.163321 2.684257 3.641853 2.564917 45 H 4.096416 4.613591 3.793029 2.552824 3.055634 46 H 4.260105 7.310226 6.158652 2.615573 3.063796 47 H 4.433335 8.529889 6.745864 3.862378 2.517328 48 H 3.079622 7.765003 5.621527 3.717258 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324845 0.000000 38 H 4.726961 2.462525 0.000000 39 H 6.304209 4.963924 4.307899 0.000000 40 H 4.757361 4.302272 4.962781 2.477741 0.000000 41 H 8.185446 8.731999 9.991581 7.243202 5.377433 42 H 11.087160 12.184158 13.834830 11.494569 9.442839 43 H 9.714938 11.114606 13.068617 11.478516 9.188232 44 H 5.965975 7.011596 8.965293 8.253403 6.074683 45 H 4.771307 5.428330 7.243976 6.627382 4.575211 46 H 5.813989 6.860846 8.424719 6.308650 3.967743 47 H 5.432686 7.011836 8.900466 7.515357 5.117009 48 H 6.732075 8.111633 9.907422 8.018039 5.634603 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465625 5.956985 4.509841 0.000000 45 H 4.539660 7.164248 6.067672 1.773165 0.000000 46 H 3.523837 6.455144 6.092754 4.758796 4.400551 47 H 4.916975 6.925706 6.014404 4.911380 4.844923 48 H 3.563084 5.188411 4.586175 4.420202 4.745670 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327056 0.0737501 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8659331848 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8115267440 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= -0.000020 -0.000004 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3119. Iteration 1 A*A^-1 deviation from orthogonality is 4.37D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3119. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 1394 610. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000218 -0.000003040 -0.000001831 2 9 -0.000000353 -0.000001641 -0.000000969 3 9 0.000002279 0.000002604 0.000001194 4 8 0.000000635 0.000000780 0.000000208 5 7 -0.000002088 0.000001027 0.000000714 6 7 -0.000001962 0.000001208 0.000001275 7 7 -0.000002885 0.000002067 0.000001584 8 7 0.000000263 -0.000000887 -0.000000654 9 7 0.000000070 0.000001986 0.000001174 10 6 -0.000002841 0.000002334 0.000002251 11 6 -0.000002507 0.000001124 0.000001305 12 6 -0.000001456 -0.000000519 -0.000000070 13 6 0.000000216 -0.000000108 -0.000000208 14 6 0.000000783 -0.000001291 -0.000000939 15 6 0.000002286 -0.000000980 -0.000001018 16 6 0.000000372 -0.000001743 -0.000001152 17 6 -0.000000460 -0.000002500 -0.000001668 18 6 0.000000102 -0.000001414 -0.000000762 19 6 0.000000191 0.000001400 0.000000936 20 6 0.000000029 -0.000000659 -0.000000366 21 6 -0.000000724 -0.000000997 -0.000000697 22 6 -0.000000456 -0.000000486 -0.000000164 23 6 -0.000000074 0.000000745 0.000000498 24 6 0.000000752 0.000001104 0.000000572 25 6 0.000000756 0.000000369 0.000000118 26 6 0.000000435 0.000000203 0.000000025 27 6 0.000001323 0.000001237 0.000000498 28 6 0.000001174 0.000001617 0.000000979 29 6 0.000001215 0.000000876 0.000000241 30 6 0.000000546 -0.000000250 -0.000000198 31 6 -0.000000075 -0.000000506 -0.000000287 32 1 -0.000002951 0.000003076 0.000002469 33 1 -0.000002238 0.000000710 0.000000919 34 1 0.000000634 0.000000316 0.000000354 35 1 0.000000332 -0.000001958 -0.000001359 36 1 -0.000000637 -0.000003164 -0.000001841 37 1 -0.000001300 -0.000001864 -0.000000964 38 1 -0.000001224 -0.000000672 -0.000000214 39 1 0.000001369 0.000001918 0.000001003 40 1 0.000001316 0.000000716 0.000000197 41 1 0.000001428 0.000001856 0.000000910 42 1 0.000001350 0.000001142 0.000000508 43 1 0.000000126 -0.000000817 -0.000000538 44 1 -0.000001893 -0.000001018 -0.000000395 45 1 -0.000001703 -0.000000530 -0.000000045 46 1 0.000002732 -0.000000440 -0.000000762 47 1 0.000002721 -0.000001964 -0.000001736 48 1 0.000002607 -0.000000963 -0.000001095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003164 RMS 0.000001348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000242 RMS 0.000000056 Search for a local minimum. Step number 169 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 169 DE= 2.27D-12 DEPred=-1.80D-11 R=-1.26D-01 Trust test=-1.26D-01 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-4.43626141D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.39759518D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002624 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 0.00000 0.00000 0.00000 0.00000 3.27922 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R4 2.54428 0.00000 0.00000 0.00000 0.00000 2.54429 R5 2.65515 0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.84976 0.00000 0.00000 0.00000 0.00000 1.84976 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54119 -0.00000 0.00000 -0.00000 -0.00000 2.54119 R9 2.72580 0.00000 0.00000 0.00000 0.00000 2.72580 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49830 -0.00000 0.00000 -0.00000 -0.00000 2.49830 R13 2.46475 -0.00000 0.00000 -0.00000 -0.00000 2.46475 R14 2.60059 0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70029 0.00000 0.00000 0.00000 0.00000 2.70029 R33 2.65167 -0.00000 0.00000 -0.00000 -0.00000 2.65167 R34 2.65127 -0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65140 -0.00000 0.00000 -0.00000 -0.00000 2.65140 R38 2.05055 -0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64971 -0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 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 1.56443 0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85047 0.00000 0.00000 0.00000 0.00000 1.85047 A3 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11243 0.00000 0.00000 0.00000 0.00000 2.11244 A5 2.25108 -0.00000 0.00000 -0.00000 -0.00000 2.25108 A6 1.78642 -0.00000 0.00000 -0.00000 -0.00000 1.78642 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96125 0.00000 0.00000 0.00000 0.00000 1.96125 A9 2.01067 -0.00000 0.00000 0.00000 0.00000 2.01067 A10 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15103 -0.00000 0.00000 -0.00000 -0.00000 2.15103 A12 1.92756 0.00000 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 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90267 -0.00000 0.00000 -0.00000 -0.00000 1.90267 A17 1.86640 -0.00000 0.00000 0.00000 0.00000 1.86640 A18 1.93475 -0.00000 0.00000 -0.00000 -0.00000 1.93474 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89779 0.00000 0.00000 -0.00000 -0.00000 1.89779 A21 1.91674 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.644676D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995440 7.984303 6.706316 2 9 0 -2.014301 10.796732 2.824211 3 9 0 2.463745 9.476365 0.054283 4 8 0 1.049217 8.394193 4.507369 5 7 0 1.083032 11.160041 5.095507 6 7 0 2.108703 10.875576 5.924528 7 7 0 2.700843 12.490064 4.453914 8 7 0 -0.529432 7.361494 6.476605 9 7 0 3.814981 4.264219 11.912593 10 6 0 3.051100 11.700000 5.501639 11 6 0 1.454049 12.115010 4.224472 12 6 0 -0.144468 10.404106 5.144608 13 6 0 -0.084087 9.167659 4.204844 14 6 0 -1.387651 8.322017 4.372605 15 6 0 -1.376623 7.099753 3.447388 16 6 0 -1.519682 7.874236 5.800091 17 6 0 -2.201415 7.296723 8.061962 18 6 0 -0.888169 7.035720 7.764636 19 6 0 3.016082 4.736445 11.211061 20 6 0 0.111761 6.450621 8.664184 21 6 0 -0.089854 6.417309 10.052427 22 6 0 0.857271 5.852853 10.892014 23 6 0 2.034524 5.316013 10.349380 24 6 0 2.251843 5.351016 8.964598 25 6 0 1.295140 5.914782 8.134202 26 6 0 0.062861 9.644519 2.768862 27 6 0 1.203654 9.323511 2.033391 28 6 0 1.350576 9.800497 0.738774 29 6 0 0.394184 10.599688 0.128432 30 6 0 -0.749340 10.926288 0.851623 31 6 0 -0.894013 10.448219 2.145032 32 1 0 4.024369 11.736145 5.972219 33 1 0 0.792756 12.501760 3.462271 34 1 0 0.850018 7.941961 5.352327 35 1 0 -2.242496 8.956742 4.125403 36 1 0 -2.739546 7.104418 8.979633 37 1 0 -0.985670 6.851882 10.484660 38 1 0 0.697493 5.832423 11.965099 39 1 0 3.163804 4.934616 8.549072 40 1 0 1.454548 5.937025 7.061516 41 1 0 1.972612 8.706132 2.481045 42 1 0 0.543395 10.955663 -0.885222 43 1 0 -1.529819 11.547839 0.425537 44 1 0 -0.974930 11.057083 4.874125 45 1 0 -0.276420 10.078950 6.177756 46 1 0 -0.498367 6.482901 3.651091 47 1 0 -2.273725 6.494756 3.601388 48 1 0 -1.346467 7.412747 2.400485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893172 0.000000 3 F 8.733756 5.428514 0.000000 4 O 4.621972 4.241504 4.796035 0.000000 5 N 5.414236 3.858011 5.491363 2.827890 0.000000 6 N 5.918018 5.159200 6.045131 3.047641 1.349147 7 N 7.604134 5.268386 5.338103 4.416660 2.190415 8 N 2.553793 5.229310 7.394457 2.726992 4.351601 9 N 9.344848 12.619546 13.023510 8.918715 10.074153 10 C 7.198493 5.800242 5.912971 3.990548 2.080816 11 C 6.558982 3.965859 5.037103 3.753452 1.344738 12 C 4.052459 3.005774 5.794384 2.422954 1.442429 13 C 4.016674 2.878498 4.879948 1.405044 2.474880 14 C 2.853987 2.985705 5.900311 2.441658 3.831611 15 C 3.744811 3.802978 5.648882 2.946834 5.025150 16 C 1.735287 4.200178 7.172782 2.922452 4.250538 17 C 1.714940 6.302310 9.520371 4.940261 5.874748 18 C 2.541740 6.310403 8.754519 4.026003 5.293383 19 C 8.184113 11.505264 12.134480 7.885884 9.077404 20 C 3.979965 7.583805 9.424295 4.683525 5.988110 21 C 4.700463 8.667753 10.762971 5.996100 6.959901 22 C 6.075074 9.888241 11.539801 6.874514 7.862360 23 C 6.759603 10.151820 11.112235 6.676460 7.915882 24 C 6.290311 9.249874 9.821258 5.529388 7.076776 25 C 4.973012 7.936110 8.907053 4.400213 6.065592 26 C 5.254814 2.375976 3.627872 2.357673 2.958180 27 C 6.423558 3.626432 2.351183 2.647272 3.572666 28 C 7.602498 4.082148 1.346378 4.033710 4.571767 29 C 7.848462 3.620339 2.355936 4.946551 5.045824 30 C 6.926592 2.346916 3.614131 4.796956 4.628475 31 C 5.593942 1.355652 4.073115 3.684536 3.622250 32 H 7.993306 6.874444 6.524118 4.708074 3.122816 33 H 6.729167 3.345715 4.853824 4.246188 2.133525 34 H 4.077085 4.769215 5.746980 0.978850 3.236709 35 H 2.858964 2.265113 6.244416 3.361210 4.105455 36 H 2.451050 7.214456 10.600105 6.001615 6.793129 37 H 4.426899 8.677695 11.295093 6.499807 7.202967 38 H 6.776661 10.749605 12.580360 7.893295 8.701922 39 H 7.115661 9.692844 9.658105 5.724990 7.417050 40 H 4.911202 7.321504 7.914967 3.567300 5.593130 41 H 6.561669 4.514848 2.592999 2.248545 3.694378 42 H 8.887283 4.508544 2.599758 5.991413 6.008502 43 H 7.368515 2.559789 4.514131 5.766997 5.365257 44 H 4.108694 2.313055 6.128134 3.364917 2.072394 45 H 3.472751 3.844699 6.735617 2.717703 2.046492 46 H 4.221846 4.646604 5.538226 2.604086 5.144200 47 H 3.518551 4.379304 6.626882 3.933269 5.938442 48 H 4.646070 3.475184 4.927565 3.337888 5.216111 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428693 6.389694 0.000000 9 N 9.081759 11.159647 7.616889 0.000000 10 C 1.321598 1.358164 5.709063 9.847572 0.000000 11 C 2.203397 1.322046 5.621585 11.239044 2.086615 12 C 2.430501 3.595007 3.343636 9.958969 3.466766 13 C 3.268429 4.342378 2.936233 9.932566 4.233655 14 C 4.599307 5.839094 2.466973 10.019208 5.691046 15 C 5.704434 6.833321 3.156326 10.327280 6.707231 16 C 4.710489 6.397726 1.304289 8.879951 5.968048 17 C 5.996160 8.001308 2.305012 7.760184 7.316626 18 C 5.206893 7.320639 1.376171 6.856120 6.511106 19 C 8.152282 10.289656 6.471215 1.163350 9.004989 20 C 5.574381 7.804140 2.454857 5.389467 6.796866 21 C 6.461373 8.718353 3.724408 4.831537 7.647358 22 C 7.174243 9.428705 4.867729 3.509044 8.249737 23 C 7.105883 9.309539 5.075062 2.592283 8.080180 24 C 6.307399 8.456588 4.238823 3.509302 7.276022 25 C 5.491269 7.665172 2.858263 4.832204 6.594129 26 C 3.957171 4.230305 4.394357 11.253171 4.541217 27 C 4.285903 4.257648 5.157057 11.402372 4.592331 28 C 5.350009 4.781135 6.511978 12.711329 5.402294 29 C 6.050654 5.253950 7.185977 13.809652 6.094361 30 C 5.822830 5.227395 6.663072 13.695300 6.055132 31 C 4.845981 4.735299 5.331352 12.482858 5.328948 32 H 2.100625 2.150666 6.334752 9.547856 1.081667 33 H 3.230929 2.150416 6.103829 12.181907 3.146738 34 H 3.243116 4.991787 1.871850 8.084175 4.357742 35 H 5.084458 6.085137 3.317763 10.924886 6.118959 36 H 6.860089 8.892983 3.349006 7.722099 8.169908 37 H 6.823494 9.041536 4.066001 5.637486 8.039295 38 H 7.994586 10.235013 5.828119 3.490094 9.041252 39 H 6.580006 8.606361 4.881070 3.490951 7.420914 40 H 5.109789 7.162064 2.511455 5.648263 6.180135 41 H 4.072171 4.329049 4.902323 10.586737 4.387524 42 H 6.987797 5.959475 8.262294 14.807525 6.901784 43 H 6.627946 5.917272 7.425744 14.614050 6.839209 44 H 3.262681 3.967533 4.052627 10.891569 4.125050 45 H 2.527360 4.201095 2.745523 9.134496 3.762622 46 H 5.591147 6.853136 2.959124 9.580185 6.575816 47 H 6.617722 7.836890 3.472847 10.541526 7.685004 48 H 6.028952 6.810025 4.157514 11.270935 6.880138 11 12 13 14 15 11 C 0.000000 12 C 2.515770 0.000000 13 C 3.324624 1.554222 0.000000 14 C 4.741730 2.544915 1.562861 0.000000 15 C 5.811142 3.913760 2.553551 1.532996 0.000000 16 C 5.413854 2.953154 2.505731 1.501884 2.481028 17 C 7.162725 4.732633 4.781301 3.914689 4.691841 18 C 6.619511 4.331704 4.226563 3.661955 4.345264 19 C 10.280836 8.883316 8.850638 8.888963 9.227985 20 C 7.321071 5.299350 5.225550 4.916097 5.463664 21 C 8.295329 6.323307 6.462096 6.129646 6.763730 22 C 9.166617 7.399328 7.522788 7.323874 7.871944 23 C 9.169396 7.597786 7.555066 7.514598 7.902857 24 C 8.298005 6.772617 6.532886 6.569563 6.831065 25 C 7.331717 5.582488 5.284254 5.209775 5.523468 26 C 3.187088 2.502824 1.520208 2.534756 3.001391 27 C 3.557527 3.558762 2.529382 3.631773 3.688131 28 C 4.185423 4.691575 3.804258 4.784195 4.697683 29 C 4.494114 5.048804 4.347020 5.135731 5.138168 30 C 4.200488 4.366723 3.844402 4.425719 4.666246 31 C 3.551853 3.092123 2.557076 3.118734 3.625089 32 H 3.131246 4.454039 5.157533 6.595832 7.552590 33 H 1.080664 2.847595 3.526542 4.801369 5.821350 34 H 4.364773 2.663514 1.921355 2.472137 3.048941 35 H 4.863015 2.745062 2.170144 1.093044 2.158205 36 H 8.081078 5.685928 5.840123 4.953268 5.697658 37 H 8.534793 6.468544 6.753648 6.299214 7.052480 38 H 9.998028 8.253985 8.482701 8.257836 8.857735 39 H 8.554734 7.242262 6.880391 7.045077 7.164529 40 H 6.798258 5.117245 4.578752 4.582196 4.735967 41 H 3.863793 3.802593 2.722958 3.875166 3.838183 42 H 5.318116 6.093950 5.431341 6.189490 6.109503 43 H 4.863852 5.049451 4.694523 5.099557 5.379639 44 H 2.727856 1.090508 2.193504 2.811130 4.225802 45 H 3.309891 1.091115 2.181703 2.753220 4.188195 46 H 5.988434 4.210901 2.772398 2.166508 1.092399 47 H 6.772871 4.711506 3.507575 2.172276 1.092945 48 H 5.768977 4.233585 2.815853 2.172032 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726415 6.610153 5.692775 0.000000 20 C 3.590448 2.535615 1.466760 4.226117 0.000000 21 C 4.716927 3.032162 2.500745 3.716797 1.403202 22 C 5.971899 4.410160 3.771767 2.451250 2.424116 23 C 6.314501 5.205639 4.263852 1.428933 2.797185 24 C 5.532192 4.942877 3.760028 2.451194 2.424733 25 C 4.148585 3.760435 2.481918 3.717147 1.402993 26 C 3.850544 6.217395 5.715597 10.202031 6.705087 27 C 4.868776 7.214293 6.515894 10.419006 7.308429 28 C 6.129094 8.515550 7.875195 11.751056 8.693012 29 C 6.577134 8.977060 8.523961 12.809240 9.494924 30 C 5.864792 8.201905 7.933823 12.641618 9.044844 31 C 4.514012 6.830175 6.574582 11.406406 7.713087 32 H 6.758733 7.926908 7.031343 8.801018 7.105768 33 H 5.676861 7.564035 7.156357 11.193170 8.008741 34 H 2.412583 4.131548 3.108343 7.020821 3.706415 35 H 2.121051 4.272452 4.332268 9.781109 5.694181 36 H 3.491443 1.081058 2.215521 6.611643 2.942262 37 H 4.824475 2.746886 2.727972 4.584403 2.163214 38 H 6.862374 5.077629 4.648240 2.673125 3.409001 39 H 6.175217 5.882380 4.631248 2.673439 3.409764 40 H 3.766964 4.026876 2.681386 4.593311 2.152999 41 H 4.889196 7.110244 6.236239 9.646783 6.839686 42 H 7.644926 10.048578 9.603925 13.824360 10.567539 43 H 6.510091 8.765729 8.639056 13.542076 9.826073 44 H 3.359269 5.080047 4.953175 9.799765 6.063409 45 H 2.559121 3.872547 3.486212 8.044693 4.415629 46 H 2.756283 4.797756 4.168790 8.517899 5.050188 47 H 2.702932 4.532670 4.420978 9.432966 5.596820 48 H 3.435155 5.726841 5.396879 10.189243 6.502772 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411227 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967968 8.999634 8.949172 7.849392 6.649536 27 C 8.626940 9.520538 9.268552 8.057360 6.989113 28 C 10.013237 10.904839 10.627424 9.395443 8.354293 29 C 10.780179 11.772918 11.622208 10.444007 9.319465 30 C 10.267453 11.363556 11.376840 10.291313 9.073646 31 C 8.911891 10.034644 10.110747 9.076584 7.823977 32 H 7.865426 8.297471 8.021042 7.270905 6.783151 33 H 9.012752 9.970617 10.030415 9.139895 8.091206 34 H 5.029797 5.920520 5.767946 4.661181 3.470795 35 H 6.797955 8.064100 8.383657 7.524503 6.151330 36 H 2.940047 4.261538 5.278859 5.290426 4.290533 37 H 1.085433 2.135516 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144950 1.084695 41 H 8.174246 8.951513 8.567814 7.305562 6.341040 42 H 11.858745 12.839022 12.658808 11.460796 10.359809 43 H 11.003310 12.152292 12.248382 11.207905 9.956668 44 H 7.008970 8.164310 8.484994 7.726787 6.498045 45 H 5.334369 6.431903 6.740065 6.042513 4.861870 46 H 6.414693 7.393624 7.255636 6.089185 4.861863 47 H 6.811108 7.960427 8.092333 7.110059 5.798239 48 H 7.818068 8.910432 8.888888 7.764416 6.488258 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789203 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507263 5.412172 6.187475 6.972777 7.047317 33 H 3.029421 3.508818 3.876264 3.858915 3.416967 34 H 3.192587 3.612350 4.998958 5.878808 5.632095 35 H 2.761867 4.048084 5.009126 5.062325 4.101983 36 H 7.271813 8.289961 9.586954 10.019028 9.199573 37 H 8.272350 9.073369 10.446754 11.099617 10.461932 38 H 9.975249 10.539578 11.924868 12.764227 12.310570 39 H 8.075263 8.096831 9.378984 10.520029 10.510164 40 H 5.840306 6.067394 7.410417 8.422140 8.265146 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413271 3.873590 3.383488 2.165421 1.084906 44 H 2.739431 3.977596 4.907965 4.960372 4.030946 45 H 3.453173 4.465094 5.683940 6.108617 5.413809 46 H 3.330035 3.685497 4.786086 5.491239 5.257727 47 H 4.009207 4.748961 5.679616 6.002469 5.433547 48 H 2.665092 3.207630 3.966948 4.283537 3.885937 31 32 33 34 35 31 C 0.000000 32 H 6.363694 0.000000 33 H 2.966031 4.162851 0.000000 34 H 4.428286 4.985639 4.936331 0.000000 35 H 2.822194 7.099958 4.713773 3.478328 0.000000 36 H 7.829352 8.732008 8.488211 5.171440 5.219359 37 H 9.082479 8.325781 9.186831 5.558674 6.815438 38 H 10.966867 9.046360 10.806813 6.942777 8.936763 39 H 9.374296 7.324038 9.421204 4.961543 8.060672 40 H 7.073784 6.435863 7.515868 2.703063 5.604247 41 H 3.371248 5.057566 4.094101 3.176230 4.531430 42 H 3.392062 7.729867 4.620963 6.934223 6.071511 43 H 2.137773 7.851760 3.940314 6.552803 4.572822 44 H 2.797358 5.163325 2.684239 3.641853 2.564906 45 H 4.096419 4.613602 3.793021 2.552825 3.055644 46 H 4.260105 7.310222 6.158678 2.615569 3.063796 47 H 4.433334 8.529888 6.745870 3.862378 2.517328 48 H 3.079621 7.764981 5.621541 3.717255 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324857 0.000000 38 H 4.726966 2.462526 0.000000 39 H 6.304202 4.963924 4.307898 0.000000 40 H 4.757352 4.302271 4.962781 2.477742 0.000000 41 H 8.185448 8.731982 9.991566 7.243219 5.377458 42 H 11.087162 12.184140 13.834814 11.494584 9.442858 43 H 9.714935 11.114587 13.068602 11.478529 9.188247 44 H 5.965955 7.011557 8.965264 8.253421 6.074704 45 H 4.771304 5.428298 7.243951 6.627402 4.575240 46 H 5.813994 6.860851 8.424721 6.308637 3.967727 47 H 5.432697 7.011851 8.900476 7.515340 5.116988 48 H 6.732081 8.111635 9.907423 8.018030 5.634594 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523287 0.000000 44 H 4.465625 5.956986 4.509842 0.000000 45 H 4.539653 7.164244 6.067674 1.773165 0.000000 46 H 3.523847 6.455153 6.092756 4.758788 4.400553 47 H 4.916984 6.925715 6.014405 4.911370 4.844930 48 H 3.563092 5.188421 4.586177 4.420195 4.745674 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327059 0.0737500 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8660363916 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8116299011 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= 0.000022 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 2042. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 3038 2935. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1129. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 1394 610. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000215 -0.000002990 -0.000001919 2 9 -0.000000632 -0.000001555 -0.000000872 3 9 0.000001973 0.000002646 0.000001382 4 8 0.000000604 0.000000719 0.000000532 5 7 -0.000001984 0.000000362 0.000000924 6 7 -0.000002536 0.000001658 0.000001355 7 7 -0.000002728 0.000002264 0.000002161 8 7 0.000000601 -0.000000885 -0.000000640 9 7 0.000000183 0.000001959 0.000001293 10 6 -0.000002621 0.000002266 0.000001649 11 6 -0.000002272 0.000001135 0.000001009 12 6 -0.000001386 -0.000000193 0.000000111 13 6 0.000000064 -0.000000238 -0.000000049 14 6 0.000000743 -0.000001307 -0.000000990 15 6 0.000002301 -0.000001294 -0.000001259 16 6 0.000000365 -0.000001510 -0.000001049 17 6 -0.000000285 -0.000002584 -0.000001455 18 6 -0.000000064 -0.000001368 -0.000001009 19 6 0.000000019 0.000001408 0.000000804 20 6 0.000000024 -0.000000689 -0.000000496 21 6 -0.000000674 -0.000001111 -0.000000413 22 6 -0.000000860 -0.000000290 -0.000000081 23 6 0.000000224 0.000000654 0.000000383 24 6 0.000000843 0.000001088 0.000000534 25 6 0.000000792 0.000000442 0.000000119 26 6 0.000000549 0.000000160 0.000000007 27 6 0.000001041 0.000001276 0.000000671 28 6 0.000001725 0.000001552 0.000000533 29 6 0.000001034 0.000000848 0.000000440 30 6 0.000000367 -0.000000191 -0.000000235 31 6 0.000000369 -0.000000575 -0.000000456 32 1 -0.000003055 0.000003034 0.000002494 33 1 -0.000002348 0.000000683 0.000000787 34 1 0.000000474 0.000000583 0.000000031 35 1 0.000000376 -0.000002005 -0.000001301 36 1 -0.000000754 -0.000003129 -0.000001910 37 1 -0.000001294 -0.000001906 -0.000000972 38 1 -0.000001241 -0.000000690 -0.000000212 39 1 0.000001383 0.000001945 0.000000967 40 1 0.000001341 0.000000700 0.000000229 41 1 0.000001477 0.000001833 0.000000914 42 1 0.000001380 0.000001142 0.000000458 43 1 0.000000180 -0.000000818 -0.000000554 44 1 -0.000001789 -0.000001029 -0.000000249 45 1 -0.000001713 -0.000000713 -0.000000145 46 1 0.000002692 -0.000000426 -0.000000760 47 1 0.000002735 -0.000001899 -0.000001702 48 1 0.000002588 -0.000000962 -0.000001061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003129 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 0.000000237 RMS 0.000000054 Search for a local minimum. Step number 170 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 170 DE= 1.36D-12 DEPred=-1.64D-11 R=-8.29D-02 Trust test=-8.29D-02 RLast= 9.66D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-4.20204833D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.39759564D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002631 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 -0.00000 0.00000 -0.00000 -0.00000 3.27922 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R4 2.54429 -0.00000 0.00000 -0.00000 -0.00000 2.54428 R5 2.65515 -0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.84976 -0.00000 0.00000 -0.00000 -0.00000 1.84976 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54119 0.00000 0.00000 0.00000 0.00000 2.54119 R9 2.72580 -0.00000 0.00000 -0.00000 -0.00000 2.72580 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49830 0.00000 0.00000 0.00000 0.00000 2.49830 R13 2.46475 0.00000 0.00000 0.00000 0.00000 2.46475 R14 2.60059 -0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 -0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70029 -0.00000 0.00000 -0.00000 -0.00000 2.70029 R33 2.65167 0.00000 0.00000 0.00000 0.00000 2.65167 R34 2.65127 0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65140 0.00000 0.00000 0.00000 0.00000 2.65140 R38 2.05055 0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64971 0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 -0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 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 1.56443 -0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85047 -0.00000 0.00000 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0.03242 -0.00000 0.00000 -0.00000 -0.00000 0.03241 D103 0.00100 -0.00000 0.00000 0.00000 0.00000 0.00100 D104 3.13693 0.00000 0.00000 0.00000 0.00000 3.13693 D105 -0.02773 0.00000 0.00000 0.00000 0.00000 -0.02773 D106 3.10240 0.00000 0.00000 0.00000 0.00000 3.10241 D107 -3.13141 -0.00000 0.00000 -0.00000 -0.00000 -3.13141 D108 -0.00128 0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.13922 0.00000 0.00000 0.00000 0.00000 3.13922 D110 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D111 0.00334 0.00000 0.00000 0.00000 0.00000 0.00334 D112 -3.13584 -0.00000 0.00000 -0.00000 -0.00000 -3.13584 D113 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D114 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D115 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 D116 3.14016 0.00000 0.00000 0.00000 0.00000 3.14016 D117 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D120 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D121 3.13078 0.00000 0.00000 0.00000 0.00000 3.13079 D122 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D123 -0.00976 0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.622800D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995441 7.984300 6.706313 2 9 0 -2.014304 10.796743 2.824211 3 9 0 2.463721 9.476345 0.054265 4 8 0 1.049213 8.394200 4.507365 5 7 0 1.083041 11.160032 5.095515 6 7 0 2.108686 10.875574 5.924570 7 7 0 2.700882 12.490028 4.453941 8 7 0 -0.529430 7.361503 6.476603 9 7 0 3.814989 4.264238 11.912594 10 6 0 3.051104 11.699979 5.501690 11 6 0 1.454090 12.114981 4.224472 12 6 0 -0.144469 10.404113 5.144604 13 6 0 -0.084092 9.167665 4.204839 14 6 0 -1.387654 8.322023 4.372604 15 6 0 -1.376629 7.099758 3.447387 16 6 0 -1.519682 7.874242 5.800090 17 6 0 -2.201415 7.296720 8.061958 18 6 0 -0.888167 7.035723 7.764633 19 6 0 3.016090 4.736460 11.211060 20 6 0 0.111764 6.450627 8.664181 21 6 0 -0.089864 6.417287 10.052422 22 6 0 0.857262 5.852834 10.892009 23 6 0 2.034531 5.316025 10.349378 24 6 0 2.251863 5.351056 8.964599 25 6 0 1.295158 5.914818 8.134203 26 6 0 0.062854 9.644522 2.768856 27 6 0 1.203641 9.323506 2.033381 28 6 0 1.350559 9.800486 0.738760 29 6 0 0.394167 10.599679 0.128421 30 6 0 -0.749352 10.926287 0.851616 31 6 0 -0.894020 10.448224 2.145028 32 1 0 4.024359 11.736123 5.972296 33 1 0 0.792822 12.501723 3.462246 34 1 0 0.850014 7.941971 5.352324 35 1 0 -2.242500 8.956748 4.125403 36 1 0 -2.739548 7.104411 8.979627 37 1 0 -0.985693 6.851835 10.484653 38 1 0 0.697473 5.832383 11.965091 39 1 0 3.163837 4.934680 8.549075 40 1 0 1.454578 5.937081 7.061519 41 1 0 1.972599 8.706125 2.481033 42 1 0 0.543373 10.955649 -0.885236 43 1 0 -1.529830 11.547839 0.425532 44 1 0 -0.974922 11.057099 4.874117 45 1 0 -0.276432 10.078955 6.177750 46 1 0 -0.498372 6.482906 3.651087 47 1 0 -2.273731 6.494762 3.601390 48 1 0 -1.346477 7.412751 2.400484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893177 0.000000 3 F 8.733751 5.428514 0.000000 4 O 4.621972 4.241504 4.796037 0.000000 5 N 5.414237 3.858024 5.491383 2.827877 0.000000 6 N 5.917999 5.159214 6.045194 3.047649 1.349147 7 N 7.604135 5.268417 5.338135 4.416635 2.190415 8 N 2.553793 5.229311 7.394453 2.726990 4.351584 9 N 9.344848 12.619548 13.023515 8.918718 10.074129 10 C 7.198479 5.800266 5.913037 3.990541 2.080815 11 C 6.558993 3.965885 5.037101 3.753420 1.344738 12 C 4.052465 3.005772 5.794391 2.422952 1.442429 13 C 4.016676 2.878497 4.879949 1.405044 2.474879 14 C 2.853986 2.985707 5.900305 2.441658 3.831610 15 C 3.744806 3.802982 5.648870 2.946837 5.025150 16 C 1.735287 4.200180 7.172777 2.922451 4.250530 17 C 1.714940 6.302314 9.520368 4.940261 5.874743 18 C 2.541740 6.310405 8.754517 4.026003 5.293370 19 C 8.184114 11.505265 12.134484 7.885886 9.077381 20 C 3.979965 7.583807 9.424295 4.683525 5.988092 21 C 4.700463 8.667763 10.762981 5.996110 6.959903 22 C 6.075073 9.888250 11.539811 6.874523 7.862357 23 C 6.759603 10.151821 11.112238 6.676462 7.915859 24 C 6.290313 9.249868 9.821250 5.529379 7.076734 25 C 4.973014 7.936104 8.907043 4.400203 6.065549 26 C 5.254814 2.375976 3.627872 2.357673 2.958191 27 C 6.423555 3.626432 2.351183 2.647273 3.572680 28 C 7.602495 4.082149 1.346377 4.033711 4.571788 29 C 7.848460 3.620339 2.355936 4.946552 5.045847 30 C 6.926592 2.346917 3.614131 4.796957 4.628497 31 C 5.593945 1.355652 4.073115 3.684536 3.622267 32 H 7.993282 6.874469 6.524207 4.708074 3.122816 33 H 6.729192 3.345744 4.853777 4.246145 2.133525 34 H 4.077083 4.769213 5.746980 0.978850 3.236691 35 H 2.858963 2.265117 6.244411 3.361210 4.105459 36 H 2.451049 7.214460 10.600102 6.001616 6.793126 37 H 4.426897 8.677713 11.295110 6.499824 7.202987 38 H 6.776659 10.749618 12.580377 7.893308 8.701930 39 H 7.115663 9.692832 9.658089 5.724975 7.416994 40 H 4.911206 7.321490 7.914945 3.567276 5.593069 41 H 6.561665 4.514848 2.592999 2.248546 3.694387 42 H 8.887280 4.508544 2.599758 5.991414 6.008527 43 H 7.368517 2.559790 4.514131 5.766998 5.365280 44 H 4.108715 2.313053 6.128134 3.364916 2.072396 45 H 3.472747 3.844690 6.735625 2.717705 2.046491 46 H 4.221841 4.646607 5.538213 2.604089 5.144195 47 H 3.518542 4.379309 6.626869 3.933270 5.938440 48 H 4.646065 3.475189 4.927552 3.337892 5.216116 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428667 6.389667 0.000000 9 N 9.081722 11.159586 7.616891 0.000000 10 C 1.321598 1.358164 5.709032 9.847510 0.000000 11 C 2.203397 1.322046 5.621565 11.239005 2.086615 12 C 2.430500 3.595007 3.343634 9.958969 3.466765 13 C 3.268440 4.342375 2.936232 9.932569 4.233661 14 C 4.599307 5.839093 2.466974 10.019210 5.691045 15 C 5.704441 6.833320 3.156329 10.327285 6.707236 16 C 4.710472 6.397715 1.304290 8.879953 5.968030 17 C 5.996132 8.001297 2.305012 7.760184 7.316599 18 C 5.206862 7.320614 1.376171 6.856121 6.511071 19 C 8.152244 10.289598 6.471216 1.163350 9.004928 20 C 5.574345 7.804102 2.454857 5.389468 6.796820 21 C 6.461355 8.718338 3.724411 4.831537 7.647331 22 C 7.174220 9.428679 4.867731 3.509043 8.249702 23 C 7.105844 9.309485 5.075063 2.592283 8.080122 24 C 6.307343 8.456511 4.238822 3.509303 7.275943 25 C 5.491212 7.665101 2.858261 4.832205 6.594055 26 C 3.957202 4.230320 4.394356 11.253174 4.541247 27 C 4.285951 4.257664 5.157055 11.402376 4.592375 28 C 5.350065 4.781169 6.511976 12.711334 5.402354 29 C 6.050706 5.253997 7.185975 13.809655 6.094423 30 C 5.822870 5.227442 6.663072 13.695304 6.055184 31 C 4.846010 4.735332 5.331352 12.482860 5.328984 32 H 2.100625 2.150666 6.334715 9.547777 1.081667 33 H 3.230928 2.150416 6.103815 12.181873 3.146738 34 H 3.243108 4.991756 1.871847 8.084179 4.357721 35 H 5.084458 6.085148 3.317763 10.924887 6.118964 36 H 6.860059 8.892973 3.349007 7.722101 8.169879 37 H 6.823490 9.041545 4.066006 5.637484 8.039288 38 H 7.994573 10.235002 5.828122 3.490093 9.041229 39 H 6.579939 8.606261 4.881068 3.490953 7.420818 40 H 5.109718 7.161972 2.511451 5.648264 6.180044 41 H 4.072220 4.329051 4.902319 10.586742 4.387562 42 H 6.987852 5.959528 8.262292 14.807529 6.901852 43 H 6.627983 5.917324 7.425744 14.614053 6.839260 44 H 3.262674 3.967540 4.052635 10.891574 4.125049 45 H 2.527348 4.201093 2.745518 9.134501 3.762614 46 H 5.591154 6.853124 2.959128 9.580192 6.575816 47 H 6.617723 7.836889 3.472848 10.541530 7.685004 48 H 6.028970 6.810032 4.157516 11.270941 6.880154 11 12 13 14 15 11 C 0.000000 12 C 2.515771 0.000000 13 C 3.324614 1.554222 0.000000 14 C 4.741729 2.544916 1.562860 0.000000 15 C 5.811136 3.913761 2.553552 1.532997 0.000000 16 C 5.413849 2.953154 2.505731 1.501884 2.481028 17 C 7.162727 4.732639 4.781303 3.914689 4.691837 18 C 6.619499 4.331707 4.226564 3.661955 4.345263 19 C 10.280799 8.883316 8.850640 8.888965 9.227989 20 C 7.321049 5.299352 5.225551 4.916098 5.463665 21 C 8.295330 6.323324 6.462107 6.129650 6.763728 22 C 9.166610 7.399342 7.522798 7.323878 7.871943 23 C 9.169362 7.597786 7.555068 7.514600 7.902861 24 C 8.297947 6.772603 6.532879 6.569563 6.831073 25 C 7.331663 5.582472 5.284245 5.209774 5.523475 26 C 3.187087 2.502826 1.520208 2.534755 3.001390 27 C 3.557519 3.558767 2.529382 3.631769 3.688124 28 C 4.185427 4.691581 3.804259 4.784191 4.697674 29 C 4.494131 5.048809 4.347020 5.135727 5.138161 30 C 4.200513 4.366726 3.844402 4.425717 4.666243 31 C 3.551872 3.092124 2.557076 3.118734 3.625090 32 H 3.131246 4.454038 5.157543 6.595831 7.552597 33 H 1.080664 2.847597 3.526523 4.801367 5.821337 34 H 4.364742 2.663510 1.921354 2.472135 3.048942 35 H 4.863027 2.745063 2.170143 1.093044 2.158205 36 H 8.081083 5.685936 5.840125 4.953267 5.697653 37 H 8.534818 6.468575 6.753667 6.299220 7.052476 38 H 9.998035 8.254007 8.482716 8.257841 8.857733 39 H 8.554656 7.242237 6.880377 7.045075 7.164539 40 H 6.798182 5.117214 4.578733 4.582193 4.735979 41 H 3.863772 3.802598 2.722959 3.875162 3.838175 42 H 5.318137 6.093955 5.431341 6.189486 6.109495 43 H 4.863885 5.049453 4.694523 5.099557 5.379638 44 H 2.727866 1.090508 2.193507 2.811139 4.225811 45 H 3.309894 1.091115 2.181702 2.753213 4.188190 46 H 5.988418 4.210903 2.772400 2.166508 1.092399 47 H 6.772868 4.711506 3.507575 2.172276 1.092945 48 H 5.768975 4.233588 2.815855 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726416 6.610153 5.692775 0.000000 20 C 3.590448 2.535615 1.466761 4.226117 0.000000 21 C 4.716929 3.032160 2.500745 3.716796 1.403202 22 C 5.971900 4.410158 3.771767 2.451250 2.424116 23 C 6.314502 5.205639 4.263852 1.428932 2.797185 24 C 5.532192 4.942879 3.760028 2.451195 2.424734 25 C 4.148585 3.760438 2.481919 3.717147 1.402993 26 C 3.850544 6.217396 5.715598 10.202033 6.705089 27 C 4.868773 7.214292 6.515893 10.419009 7.308429 28 C 6.129090 8.515549 7.875194 11.751060 8.693012 29 C 6.577131 8.977059 8.523960 12.809243 9.494925 30 C 5.864791 8.201907 7.933823 12.641621 9.044845 31 C 4.514013 6.830177 6.574584 11.406408 7.713089 32 H 6.758711 7.926869 7.031297 8.800940 7.105710 33 H 5.676862 7.564051 7.156354 11.193138 8.008728 34 H 2.412579 4.131547 3.108342 7.020824 3.706416 35 H 2.121051 4.272452 4.332268 9.781110 5.694181 36 H 3.491442 1.081058 2.215522 6.611645 2.942264 37 H 4.824479 2.746880 2.727973 4.584403 2.163215 38 H 6.862376 5.077625 4.648240 2.673125 3.409001 39 H 6.175216 5.882384 4.631249 2.673440 3.409764 40 H 3.766963 4.026881 2.681387 4.593311 2.152999 41 H 4.889191 7.110242 6.236237 9.646786 6.839686 42 H 7.644923 10.048577 9.603924 13.824363 10.567539 43 H 6.510091 8.765731 8.639058 13.542078 9.826075 44 H 3.359281 5.080066 4.953188 9.799771 6.063420 45 H 2.559113 3.872549 3.486213 8.044698 4.415632 46 H 2.756284 4.797752 4.168789 8.517905 5.050190 47 H 2.702931 4.532662 4.420974 9.432969 5.596819 48 H 3.435156 5.726838 5.396878 10.189248 6.502773 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411228 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967979 8.999644 8.949174 7.849385 6.649528 27 C 8.626951 9.520548 9.268554 8.057352 6.989103 28 C 10.013248 10.904850 10.627426 9.395435 8.354284 29 C 10.780189 11.772928 11.622210 10.444000 9.319456 30 C 10.267464 11.363565 11.376842 10.291307 9.073638 31 C 8.911902 10.034654 10.110749 9.076578 7.823969 32 H 7.865384 8.297419 8.020968 7.270812 6.783065 33 H 9.012763 9.970619 10.030388 9.139843 8.091158 34 H 5.029806 5.920529 5.767948 4.661176 3.470786 35 H 6.797959 8.064103 8.383658 7.524502 6.151328 36 H 2.940043 4.261536 5.278861 5.290431 4.290539 37 H 1.085433 2.135515 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144949 1.084694 41 H 8.174256 8.951523 8.567816 7.305553 6.341029 42 H 11.858755 12.839032 12.658810 11.460788 10.359799 43 H 11.003321 12.152301 12.248384 11.207899 9.956661 44 H 7.008996 8.164331 8.485000 7.726779 6.498037 45 H 5.334388 6.431920 6.740070 6.042503 4.861856 46 H 6.414691 7.393624 7.255640 6.089195 4.861872 47 H 6.811100 7.960421 8.092335 7.110069 5.798249 48 H 7.818067 8.910432 8.888892 7.764422 6.488265 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507300 5.412230 6.187552 6.972853 7.047377 33 H 3.029396 3.508774 3.876226 3.858898 3.416971 34 H 3.192586 3.612350 4.998959 5.878807 5.632094 35 H 2.761867 4.048081 5.009123 5.062322 4.101982 36 H 7.271815 8.289961 9.586953 10.019027 9.199574 37 H 8.272368 9.073386 10.446772 11.099635 10.461951 38 H 9.975264 10.539593 11.924885 12.764242 12.310585 39 H 8.075249 8.096816 9.378969 10.520015 10.510151 40 H 5.840288 6.067372 7.410397 8.422122 8.265129 41 H 2.147221 1.082981 2.149436 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383489 2.165420 1.084906 44 H 2.739429 3.977595 4.907964 4.960370 4.030943 45 H 3.453173 4.465100 5.683947 6.108620 5.413809 46 H 3.330033 3.685489 4.786076 5.491232 5.257724 47 H 4.009206 4.748954 5.679607 6.002461 5.433544 48 H 2.665091 3.207623 3.966938 4.283529 3.885934 31 32 33 34 35 31 C 0.000000 32 H 6.363735 0.000000 33 H 2.966034 4.162851 0.000000 34 H 4.428285 4.985622 4.936295 0.000000 35 H 2.822195 7.099962 4.713789 3.478325 0.000000 36 H 7.829355 8.731966 8.488233 5.171439 5.219357 37 H 9.082498 8.325759 9.186868 5.558689 6.815444 38 H 10.966881 9.046321 10.806830 6.942790 8.936767 39 H 9.374284 7.323927 9.421129 4.961531 8.060668 40 H 7.073768 6.435765 7.515797 2.703040 5.604243 41 H 3.371248 5.057621 4.094047 3.176230 4.531426 42 H 3.392061 7.729952 4.620949 6.934222 6.071508 43 H 2.137773 7.851819 3.940335 6.552802 4.572822 44 H 2.797356 5.163321 2.684257 3.641853 2.564917 45 H 4.096416 4.613591 3.793029 2.552824 3.055634 46 H 4.260105 7.310226 6.158652 2.615573 3.063796 47 H 4.433335 8.529889 6.745865 3.862378 2.517328 48 H 3.079622 7.765003 5.621528 3.717258 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324845 0.000000 38 H 4.726961 2.462525 0.000000 39 H 6.304209 4.963924 4.307899 0.000000 40 H 4.757361 4.302272 4.962781 2.477741 0.000000 41 H 8.185447 8.732000 9.991582 7.243202 5.377434 42 H 11.087160 12.184158 13.834830 11.494569 9.442840 43 H 9.714937 11.114606 13.068617 11.478516 9.188232 44 H 5.965975 7.011596 8.965293 8.253403 6.074683 45 H 4.771306 5.428330 7.243976 6.627383 4.575212 46 H 5.813989 6.860846 8.424719 6.308650 3.967742 47 H 5.432687 7.011836 8.900466 7.515357 5.117009 48 H 6.732076 8.111633 9.907422 8.018039 5.634603 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465625 5.956984 4.509840 0.000000 45 H 4.539661 7.164248 6.067672 1.773165 0.000000 46 H 3.523837 6.455145 6.092755 4.758796 4.400551 47 H 4.916975 6.925706 6.014404 4.911380 4.844923 48 H 3.563084 5.188412 4.586176 4.420202 4.745670 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327056 0.0737501 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8659386853 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8115322441 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= -0.000022 -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 1913. 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 1913. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2199 1152. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000218 -0.000003041 -0.000001843 2 9 -0.000000387 -0.000001628 -0.000000988 3 9 0.000002258 0.000002608 0.000001207 4 8 0.000000645 0.000000805 0.000000182 5 7 -0.000002107 0.000001026 0.000000694 6 7 -0.000001957 0.000001215 0.000001271 7 7 -0.000002905 0.000002058 0.000001615 8 7 0.000000274 -0.000000892 -0.000000647 9 7 0.000000074 0.000001986 0.000001177 10 6 -0.000002807 0.000002335 0.000002253 11 6 -0.000002502 0.000001121 0.000001279 12 6 -0.000001455 -0.000000518 -0.000000057 13 6 0.000000205 -0.000000092 -0.000000202 14 6 0.000000766 -0.000001290 -0.000000932 15 6 0.000002288 -0.000000998 -0.000001020 16 6 0.000000359 -0.000001739 -0.000001156 17 6 -0.000000447 -0.000002505 -0.000001666 18 6 0.000000101 -0.000001410 -0.000000764 19 6 0.000000187 0.000001400 0.000000934 20 6 0.000000029 -0.000000662 -0.000000371 21 6 -0.000000718 -0.000001005 -0.000000688 22 6 -0.000000470 -0.000000477 -0.000000166 23 6 -0.000000068 0.000000745 0.000000490 24 6 0.000000752 0.000001101 0.000000572 25 6 0.000000753 0.000000372 0.000000125 26 6 0.000000469 0.000000193 0.000000048 27 6 0.000001303 0.000001237 0.000000516 28 6 0.000001199 0.000001614 0.000000959 29 6 0.000001209 0.000000871 0.000000255 30 6 0.000000538 -0.000000249 -0.000000207 31 6 -0.000000048 -0.000000495 -0.000000291 32 1 -0.000002952 0.000003074 0.000002471 33 1 -0.000002245 0.000000705 0.000000914 34 1 0.000000632 0.000000319 0.000000352 35 1 0.000000330 -0.000001970 -0.000001349 36 1 -0.000000639 -0.000003161 -0.000001844 37 1 -0.000001300 -0.000001862 -0.000000964 38 1 -0.000001224 -0.000000671 -0.000000215 39 1 0.000001370 0.000001918 0.000001001 40 1 0.000001317 0.000000715 0.000000195 41 1 0.000001436 0.000001849 0.000000915 42 1 0.000001350 0.000001141 0.000000509 43 1 0.000000128 -0.000000816 -0.000000541 44 1 -0.000001873 -0.000001019 -0.000000389 45 1 -0.000001703 -0.000000542 -0.000000043 46 1 0.000002728 -0.000000440 -0.000000762 47 1 0.000002719 -0.000001964 -0.000001735 48 1 0.000002605 -0.000000962 -0.000001093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003161 RMS 0.000001348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000239 RMS 0.000000054 Search for a local minimum. Step number 171 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 171 DE= 1.96D-11 DEPred=-1.62D-11 R=-1.20D+00 Trust test=-1.20D+00 RLast= 9.66D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-4.12526922D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.39759519D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002555 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 0.00000 0.00000 0.00000 0.00000 3.27922 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R4 2.54428 0.00000 0.00000 0.00000 0.00000 2.54429 R5 2.65515 0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.84976 0.00000 0.00000 0.00000 0.00000 1.84976 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54119 -0.00000 0.00000 -0.00000 -0.00000 2.54119 R9 2.72580 0.00000 0.00000 0.00000 0.00000 2.72580 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49830 -0.00000 0.00000 -0.00000 -0.00000 2.49830 R13 2.46475 -0.00000 0.00000 -0.00000 -0.00000 2.46475 R14 2.60059 0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70029 0.00000 0.00000 0.00000 0.00000 2.70029 R33 2.65167 -0.00000 0.00000 -0.00000 -0.00000 2.65167 R34 2.65127 -0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65140 -0.00000 0.00000 -0.00000 -0.00000 2.65140 R38 2.05055 -0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64971 -0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 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 1.56443 0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85047 0.00000 0.00000 0.00000 0.00000 1.85047 A3 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11243 0.00000 0.00000 0.00000 0.00000 2.11244 A5 2.25108 -0.00000 0.00000 -0.00000 -0.00000 2.25108 A6 1.78642 -0.00000 0.00000 -0.00000 -0.00000 1.78642 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96125 0.00000 0.00000 0.00000 0.00000 1.96125 A9 2.01067 -0.00000 0.00000 0.00000 0.00000 2.01067 A10 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15103 -0.00000 0.00000 -0.00000 -0.00000 2.15103 A12 1.92756 0.00000 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 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90267 -0.00000 0.00000 -0.00000 -0.00000 1.90267 A17 1.86640 -0.00000 0.00000 0.00000 0.00000 1.86640 A18 1.93475 -0.00000 0.00000 -0.00000 -0.00000 1.93474 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89779 0.00000 0.00000 -0.00000 -0.00000 1.89779 A21 1.91674 0.00000 0.00000 0.00000 0.00000 1.91674 A22 1.93029 0.00000 0.00000 -0.00000 -0.00000 1.93029 A23 1.87349 -0.00000 0.00000 -0.00000 -0.00000 1.87349 A24 1.91044 -0.00000 0.00000 -0.00000 -0.00000 1.91044 A25 1.90219 0.00000 0.00000 -0.00000 -0.00000 1.90219 A26 1.93023 0.00000 0.00000 0.00000 0.00000 1.93024 A27 1.93973 -0.00000 0.00000 -0.00000 -0.00000 1.93973 A28 1.91418 0.00000 0.00000 0.00000 0.00000 1.91418 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91405 -0.00000 0.00000 0.00000 0.00000 1.91405 A31 1.90935 0.00000 0.00000 -0.00000 -0.00000 1.90935 A32 1.89582 -0.00000 0.00000 0.00000 0.00000 1.89583 A33 1.92139 -0.00000 0.00000 0.00000 0.00000 1.92139 A34 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A35 1.92829 -0.00000 0.00000 0.00000 0.00000 1.92829 A36 1.89764 -0.00000 0.00000 -0.00000 -0.00000 1.89764 A37 1.89452 -0.00000 0.00000 -0.00000 -0.00000 1.89452 A38 1.89240 -0.00000 0.00000 -0.00000 -0.00000 1.89240 A39 1.98203 -0.00000 0.00000 -0.00000 -0.00000 1.98203 A40 2.15581 -0.00000 0.00000 0.00000 0.00000 2.15582 A41 2.14534 0.00000 0.00000 -0.00000 -0.00000 2.14534 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10815 0.00000 0.00000 0.00000 0.00000 2.10815 A44 2.24822 -0.00000 0.00000 -0.00000 -0.00000 2.24822 A45 1.99045 -0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08372 0.00000 0.00000 -0.00000 -0.00000 2.08372 A47 2.20894 0.00000 0.00000 0.00000 0.00000 2.20894 A48 2.11562 -0.00000 0.00000 0.00000 0.00000 2.11562 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07813 0.00000 0.00000 0.00000 0.00000 2.07813 A51 2.10696 -0.00000 0.00000 -0.00000 -0.00000 2.10696 A52 2.09791 -0.00000 0.00000 -0.00000 -0.00000 2.09791 A53 2.07814 0.00000 0.00000 0.00000 0.00000 2.07814 A54 2.08860 0.00000 0.00000 0.00000 0.00000 2.08860 A55 2.10152 -0.00000 0.00000 -0.00000 -0.00000 2.10152 A56 2.09302 -0.00000 0.00000 0.00000 0.00000 2.09302 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09348 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.11950 A78 2.08233 0.00000 0.00000 0.00000 0.00000 2.08233 A79 2.11929 0.00000 0.00000 0.00000 0.00000 2.11930 A80 2.08156 -0.00000 0.00000 -0.00000 -0.00000 2.08156 A81 2.08326 0.00000 0.00000 0.00000 0.00000 2.08326 A82 2.05437 0.00000 0.00000 -0.00000 -0.00000 2.05437 A83 2.14550 -0.00000 0.00000 -0.00000 -0.00000 2.14550 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14206 0.00000 0.00000 0.00000 0.00000 3.14206 D1 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D2 3.14059 0.00000 0.00000 0.00001 0.00001 3.14060 D3 0.00746 -0.00000 0.00000 -0.00000 -0.00000 0.00746 D4 -3.10984 -0.00000 0.00000 0.00000 0.00000 -3.10984 D5 1.28385 -0.00000 0.00000 -0.00000 -0.00000 1.28385 D6 -0.82652 0.00000 0.00000 -0.00000 -0.00000 -0.82652 D7 -2.93370 -0.00000 0.00000 -0.00000 -0.00000 -2.93370 D8 0.00848 0.00000 0.00000 0.00000 0.00000 0.00848 D9 3.06138 0.00000 0.00000 -0.00000 -0.00000 3.06138 D10 -0.01004 0.00000 0.00000 -0.00000 -0.00000 -0.01004 D11 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3.13079 -0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.543401D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995441 7.984302 6.706316 2 9 0 -2.014302 10.796733 2.824211 3 9 0 2.463745 9.476364 0.054284 4 8 0 1.049216 8.394193 4.507369 5 7 0 1.083032 11.160040 5.095507 6 7 0 2.108703 10.875576 5.924529 7 7 0 2.700845 12.490062 4.453914 8 7 0 -0.529432 7.361494 6.476604 9 7 0 3.814982 4.264221 11.912593 10 6 0 3.051101 11.699999 5.501641 11 6 0 1.454050 12.115009 4.224472 12 6 0 -0.144468 10.404106 5.144608 13 6 0 -0.084088 9.167659 4.204844 14 6 0 -1.387652 8.322017 4.372605 15 6 0 -1.376624 7.099753 3.447388 16 6 0 -1.519682 7.874236 5.800091 17 6 0 -2.201415 7.296722 8.061962 18 6 0 -0.888169 7.035720 7.764636 19 6 0 3.016083 4.736446 11.211060 20 6 0 0.111761 6.450621 8.664184 21 6 0 -0.089854 6.417309 10.052427 22 6 0 0.857271 5.852853 10.892014 23 6 0 2.034525 5.316013 10.349380 24 6 0 2.251843 5.351017 8.964598 25 6 0 1.295140 5.914782 8.134202 26 6 0 0.062860 9.644519 2.768862 27 6 0 1.203653 9.323511 2.033392 28 6 0 1.350576 9.800497 0.738774 29 6 0 0.394184 10.599688 0.128432 30 6 0 -0.749340 10.926288 0.851623 31 6 0 -0.894014 10.448219 2.145032 32 1 0 4.024368 11.736144 5.972222 33 1 0 0.792758 12.501759 3.462270 34 1 0 0.850017 7.941962 5.352327 35 1 0 -2.242497 8.956742 4.125403 36 1 0 -2.739546 7.104418 8.979632 37 1 0 -0.985670 6.851881 10.484659 38 1 0 0.697493 5.832423 11.965098 39 1 0 3.163805 4.934618 8.549072 40 1 0 1.454548 5.937027 7.061515 41 1 0 1.972612 8.706132 2.481046 42 1 0 0.543395 10.955663 -0.885223 43 1 0 -1.529818 11.547838 0.425537 44 1 0 -0.974930 11.057084 4.874125 45 1 0 -0.276421 10.078950 6.177756 46 1 0 -0.498367 6.482902 3.651090 47 1 0 -2.273726 6.494756 3.601388 48 1 0 -1.346468 7.412747 2.400485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893173 0.000000 3 F 8.733755 5.428514 0.000000 4 O 4.621972 4.241504 4.796035 0.000000 5 N 5.414237 3.858012 5.491363 2.827890 0.000000 6 N 5.918018 5.159201 6.045133 3.047641 1.349147 7 N 7.604134 5.268387 5.338103 4.416659 2.190415 8 N 2.553793 5.229310 7.394456 2.726992 4.351600 9 N 9.344848 12.619547 13.023508 8.918715 10.074152 10 C 7.198493 5.800243 5.912972 3.990547 2.080816 11 C 6.558983 3.965860 5.037102 3.753450 1.344738 12 C 4.052460 3.005775 5.794384 2.422954 1.442429 13 C 4.016674 2.878498 4.879948 1.405044 2.474880 14 C 2.853987 2.985705 5.900311 2.441659 3.831611 15 C 3.744811 3.802978 5.648882 2.946835 5.025150 16 C 1.735287 4.200179 7.172782 2.922452 4.250538 17 C 1.714940 6.302311 9.520371 4.940261 5.874748 18 C 2.541740 6.310404 8.754518 4.026003 5.293383 19 C 8.184113 11.505264 12.134478 7.885884 9.077403 20 C 3.979965 7.583806 9.424294 4.683525 5.988109 21 C 4.700464 8.667754 10.762971 5.996100 6.959900 22 C 6.075074 9.888242 11.539800 6.874514 7.862359 23 C 6.759603 10.151820 11.112234 6.676460 7.915881 24 C 6.290311 9.249874 9.821257 5.529387 7.076774 25 C 4.973012 7.936111 8.907052 4.400213 6.065590 26 C 5.254814 2.375976 3.627872 2.357673 2.958180 27 C 6.423558 3.626432 2.351183 2.647271 3.572666 28 C 7.602498 4.082148 1.346378 4.033709 4.571768 29 C 7.848462 3.620339 2.355936 4.946551 5.045824 30 C 6.926592 2.346916 3.614131 4.796956 4.628475 31 C 5.593943 1.355652 4.073115 3.684536 3.622251 32 H 7.993305 6.874446 6.524120 4.708074 3.122816 33 H 6.729168 3.345717 4.853821 4.246186 2.133525 34 H 4.077085 4.769215 5.746979 0.978850 3.236709 35 H 2.858964 2.265114 6.244416 3.361210 4.105456 36 H 2.451050 7.214457 10.600104 6.001615 6.793129 37 H 4.426899 8.677696 11.295092 6.499807 7.202967 38 H 6.776661 10.749606 12.580360 7.893295 8.701921 39 H 7.115661 9.692844 9.658103 5.724990 7.417048 40 H 4.911202 7.321504 7.914966 3.567300 5.593128 41 H 6.561668 4.514848 2.592999 2.248544 3.694377 42 H 8.887283 4.508544 2.599758 5.991413 6.008503 43 H 7.368516 2.559789 4.514131 5.766997 5.365258 44 H 4.108695 2.313056 6.128134 3.364917 2.072394 45 H 3.472751 3.844699 6.735617 2.717704 2.046492 46 H 4.221846 4.646604 5.538225 2.604086 5.144199 47 H 3.518550 4.379304 6.626881 3.933269 5.938442 48 H 4.646070 3.475184 4.927565 3.337888 5.216111 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428692 6.389693 0.000000 9 N 9.081757 11.159644 7.616889 0.000000 10 C 1.321598 1.358164 5.709062 9.847569 0.000000 11 C 2.203397 1.322046 5.621584 11.239042 2.086615 12 C 2.430501 3.595007 3.343636 9.958968 3.466766 13 C 3.268429 4.342378 2.936233 9.932565 4.233655 14 C 4.599307 5.839094 2.466973 10.019208 5.691046 15 C 5.704434 6.833321 3.156326 10.327280 6.707231 16 C 4.710489 6.397726 1.304289 8.879951 5.968048 17 C 5.996159 8.001308 2.305012 7.760184 7.316625 18 C 5.206892 7.320638 1.376171 6.856120 6.511105 19 C 8.152280 10.289653 6.471215 1.163350 9.004986 20 C 5.574379 7.804138 2.454857 5.389467 6.796864 21 C 6.461372 8.718352 3.724408 4.831537 7.647356 22 C 7.174241 9.428703 4.867729 3.509044 8.249735 23 C 7.105881 9.309537 5.075062 2.592283 8.080178 24 C 6.307397 8.456585 4.238823 3.509302 7.276019 25 C 5.491267 7.665170 2.858263 4.832204 6.594126 26 C 3.957172 4.230305 4.394356 11.253170 4.541217 27 C 4.285904 4.257647 5.157057 11.402371 4.592331 28 C 5.350010 4.781135 6.511978 12.711328 5.402295 29 C 6.050655 5.253950 7.185977 13.809651 6.094363 30 C 5.822831 5.227396 6.663073 13.695300 6.055134 31 C 4.845982 4.735300 5.331352 12.482857 5.328949 32 H 2.100625 2.150666 6.334750 9.547852 1.081667 33 H 3.230929 2.150416 6.103828 12.181905 3.146738 34 H 3.243115 4.991786 1.871850 8.084174 4.357741 35 H 5.084458 6.085137 3.317763 10.924886 6.118959 36 H 6.860088 8.892983 3.349006 7.722099 8.169907 37 H 6.823493 9.041535 4.066001 5.637486 8.039293 38 H 7.994584 10.235011 5.828119 3.490094 9.041250 39 H 6.580003 8.606357 4.881070 3.490951 7.420910 40 H 5.109787 7.162061 2.511455 5.648263 6.180132 41 H 4.072172 4.329048 4.902322 10.586736 4.387524 42 H 6.987798 5.959476 8.262294 14.807524 6.901786 43 H 6.627948 5.917273 7.425744 14.614049 6.839211 44 H 3.262680 3.967534 4.052628 10.891569 4.125050 45 H 2.527360 4.201095 2.745523 9.134495 3.762622 46 H 5.591147 6.853135 2.959125 9.580185 6.575816 47 H 6.617722 7.836890 3.472847 10.541526 7.685004 48 H 6.028953 6.810025 4.157514 11.270935 6.880138 11 12 13 14 15 11 C 0.000000 12 C 2.515770 0.000000 13 C 3.324624 1.554222 0.000000 14 C 4.741730 2.544915 1.562861 0.000000 15 C 5.811141 3.913760 2.553551 1.532996 0.000000 16 C 5.413854 2.953154 2.505731 1.501884 2.481028 17 C 7.162725 4.732633 4.781301 3.914689 4.691841 18 C 6.619511 4.331704 4.226563 3.661955 4.345264 19 C 10.280834 8.883316 8.850638 8.888963 9.227985 20 C 7.321070 5.299350 5.225550 4.916097 5.463664 21 C 8.295328 6.323307 6.462096 6.129646 6.763730 22 C 9.166616 7.399328 7.522788 7.323874 7.871944 23 C 9.169394 7.597786 7.555066 7.514598 7.902857 24 C 8.298002 6.772617 6.532886 6.569563 6.831066 25 C 7.331715 5.582488 5.284254 5.209775 5.523468 26 C 3.187088 2.502824 1.520208 2.534757 3.001391 27 C 3.557526 3.558762 2.529381 3.631773 3.688131 28 C 4.185423 4.691575 3.804258 4.784195 4.697682 29 C 4.494114 5.048804 4.347020 5.135731 5.138168 30 C 4.200488 4.366723 3.844402 4.425719 4.666246 31 C 3.551853 3.092123 2.557076 3.118734 3.625089 32 H 3.131246 4.454039 5.157533 6.595832 7.552590 33 H 1.080664 2.847595 3.526541 4.801369 5.821349 34 H 4.364772 2.663514 1.921355 2.472137 3.048941 35 H 4.863016 2.745063 2.170144 1.093044 2.158205 36 H 8.081078 5.685929 5.840123 4.953268 5.697658 37 H 8.534793 6.468545 6.753648 6.299214 7.052480 38 H 9.998027 8.253985 8.482701 8.257836 8.857735 39 H 8.554732 7.242261 6.880390 7.045077 7.164530 40 H 6.798255 5.117244 4.578751 4.582196 4.735967 41 H 3.863791 3.802592 2.722958 3.875166 3.838183 42 H 5.318116 6.093950 5.431341 6.189490 6.109503 43 H 4.863853 5.049451 4.694523 5.099558 5.379639 44 H 2.727856 1.090508 2.193505 2.811130 4.225802 45 H 3.309891 1.091115 2.181703 2.753220 4.188195 46 H 5.988433 4.210901 2.772398 2.166508 1.092399 47 H 6.772871 4.711506 3.507575 2.172276 1.092945 48 H 5.768977 4.233586 2.815853 2.172032 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726415 6.610153 5.692775 0.000000 20 C 3.590448 2.535615 1.466760 4.226117 0.000000 21 C 4.716927 3.032162 2.500745 3.716797 1.403202 22 C 5.971899 4.410160 3.771767 2.451250 2.424116 23 C 6.314501 5.205639 4.263852 1.428933 2.797185 24 C 5.532192 4.942877 3.760028 2.451194 2.424733 25 C 4.148585 3.760435 2.481918 3.717147 1.402993 26 C 3.850545 6.217395 5.715597 10.202030 6.705087 27 C 4.868776 7.214293 6.515893 10.419005 7.308428 28 C 6.129094 8.515550 7.875195 11.751055 8.693011 29 C 6.577134 8.977060 8.523961 12.809240 9.494924 30 C 5.864792 8.201906 7.933823 12.641618 9.044844 31 C 4.514013 6.830175 6.574583 11.406406 7.713087 32 H 6.758732 7.926907 7.031341 8.801014 7.105765 33 H 5.676862 7.564036 7.156357 11.193168 8.008741 34 H 2.412583 4.131548 3.108343 7.020821 3.706415 35 H 2.121051 4.272452 4.332268 9.781109 5.694181 36 H 3.491443 1.081058 2.215521 6.611643 2.942262 37 H 4.824475 2.746886 2.727972 4.584403 2.163214 38 H 6.862374 5.077629 4.648240 2.673125 3.409001 39 H 6.175217 5.882381 4.631248 2.673439 3.409764 40 H 3.766964 4.026876 2.681386 4.593311 2.152999 41 H 4.889195 7.110243 6.236238 9.646782 6.839685 42 H 7.644926 10.048579 9.603925 13.824359 10.567538 43 H 6.510092 8.765730 8.639057 13.542076 9.826073 44 H 3.359269 5.080048 4.953175 9.799765 6.063410 45 H 2.559121 3.872548 3.486212 8.044693 4.415629 46 H 2.756283 4.797756 4.168790 8.517900 5.050188 47 H 2.702931 4.532670 4.420977 9.432966 5.596820 48 H 3.435155 5.726841 5.396879 10.189243 6.502772 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411227 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967968 8.999634 8.949172 7.849392 6.649536 27 C 8.626940 9.520537 9.268551 8.057359 6.989112 28 C 10.013237 10.904839 10.627423 9.395442 8.354292 29 C 10.780179 11.772918 11.622208 10.444007 9.319464 30 C 10.267454 11.363556 11.376840 10.291313 9.073646 31 C 8.911891 10.034644 10.110747 9.076584 7.823976 32 H 7.865424 8.297468 8.021039 7.270901 6.783148 33 H 9.012751 9.970617 10.030414 9.139893 8.091205 34 H 5.029797 5.920520 5.767946 4.661181 3.470795 35 H 6.797955 8.064100 8.383657 7.524503 6.151330 36 H 2.940047 4.261538 5.278859 5.290426 4.290533 37 H 1.085433 2.135516 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144950 1.084695 41 H 8.174245 8.951512 8.567813 7.305560 6.341039 42 H 11.858745 12.839022 12.658808 11.460795 10.359808 43 H 11.003310 12.152292 12.248382 11.207905 9.956668 44 H 7.008971 8.164310 8.484994 7.726786 6.498044 45 H 5.334369 6.431903 6.740065 6.042512 4.861870 46 H 6.414693 7.393625 7.255636 6.089186 4.861863 47 H 6.811108 7.960427 8.092333 7.110059 5.798239 48 H 7.818068 8.910432 8.888888 7.764416 6.488259 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789203 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507264 5.412173 6.187477 6.972779 7.047318 33 H 3.029420 3.508816 3.876262 3.858914 3.416966 34 H 3.192587 3.612350 4.998958 5.878807 5.632095 35 H 2.761868 4.048084 5.009127 5.062325 4.101983 36 H 7.271813 8.289961 9.586954 10.019028 9.199574 37 H 8.272350 9.073369 10.446753 11.099617 10.461933 38 H 9.975249 10.539577 11.924868 12.764227 12.310570 39 H 8.075262 8.096830 9.378983 10.520028 10.510163 40 H 5.840306 6.067392 7.410416 8.422139 8.265145 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413271 3.873590 3.383488 2.165421 1.084906 44 H 2.739431 3.977596 4.907965 4.960372 4.030946 45 H 3.453173 4.465094 5.683940 6.108617 5.413810 46 H 3.330034 3.685496 4.786085 5.491239 5.257726 47 H 4.009207 4.748961 5.679616 6.002469 5.433547 48 H 2.665092 3.207631 3.966948 4.283537 3.885937 31 32 33 34 35 31 C 0.000000 32 H 6.363695 0.000000 33 H 2.966031 4.162851 0.000000 34 H 4.428286 4.985638 4.936329 0.000000 35 H 2.822195 7.099958 4.713774 3.478328 0.000000 36 H 7.829353 8.732007 8.488212 5.171440 5.219359 37 H 9.082480 8.325779 9.186832 5.558674 6.815438 38 H 10.966867 9.046358 10.806812 6.942777 8.936763 39 H 9.374296 7.324034 9.421201 4.961543 8.060671 40 H 7.073784 6.435860 7.515866 2.703062 5.604246 41 H 3.371248 5.057567 4.094098 3.176229 4.531430 42 H 3.392062 7.729869 4.620962 6.934222 6.071511 43 H 2.137773 7.851762 3.940314 6.552803 4.572822 44 H 2.797359 5.163325 2.684239 3.641853 2.564907 45 H 4.096419 4.613601 3.793021 2.552825 3.055644 46 H 4.260105 7.310222 6.158677 2.615569 3.063796 47 H 4.433334 8.529888 6.745870 3.862378 2.517328 48 H 3.079620 7.764982 5.621540 3.717255 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324857 0.000000 38 H 4.726967 2.462526 0.000000 39 H 6.304202 4.963924 4.307898 0.000000 40 H 4.757352 4.302272 4.962781 2.477742 0.000000 41 H 8.185447 8.731982 9.991565 7.243217 5.377456 42 H 11.087162 12.184141 13.834814 11.494583 9.442857 43 H 9.714936 11.114588 13.068602 11.478528 9.188246 44 H 5.965956 7.011557 8.965265 8.253420 6.074704 45 H 4.771304 5.428299 7.243951 6.627401 4.575240 46 H 5.813994 6.860851 8.424721 6.308638 3.967727 47 H 5.432696 7.011851 8.900476 7.515341 5.116989 48 H 6.732081 8.111635 9.907423 8.018030 5.634594 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523287 0.000000 44 H 4.465625 5.956986 4.509843 0.000000 45 H 4.539652 7.164244 6.067674 1.773165 0.000000 46 H 3.523847 6.455153 6.092756 4.758788 4.400553 47 H 4.916984 6.925715 6.014405 4.911371 4.844930 48 H 3.563092 5.188421 4.586177 4.420195 4.745674 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327059 0.0737500 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8660631501 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8116566592 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= 0.000023 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 1650. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 216. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3136 815. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000211 -0.000002989 -0.000001916 2 9 -0.000000604 -0.000001565 -0.000000854 3 9 0.000001980 0.000002647 0.000001378 4 8 0.000000602 0.000000691 0.000000561 5 7 -0.000001972 0.000000364 0.000000920 6 7 -0.000002531 0.000001650 0.000001366 7 7 -0.000002734 0.000002258 0.000002135 8 7 0.000000598 -0.000000883 -0.000000641 9 7 0.000000181 0.000001960 0.000001290 10 6 -0.000002639 0.000002268 0.000001653 11 6 -0.000002262 0.000001158 0.000001030 12 6 -0.000001398 -0.000000204 0.000000102 13 6 0.000000069 -0.000000245 -0.000000057 14 6 0.000000756 -0.000001301 -0.000000992 15 6 0.000002304 -0.000001286 -0.000001260 16 6 0.000000371 -0.000001512 -0.000001047 17 6 -0.000000289 -0.000002586 -0.000001454 18 6 -0.000000065 -0.000001368 -0.000001005 19 6 0.000000023 0.000001406 0.000000811 20 6 0.000000025 -0.000000688 -0.000000494 21 6 -0.000000675 -0.000001108 -0.000000416 22 6 -0.000000858 -0.000000292 -0.000000081 23 6 0.000000224 0.000000654 0.000000379 24 6 0.000000843 0.000001089 0.000000536 25 6 0.000000789 0.000000441 0.000000118 26 6 0.000000521 0.000000169 -0.000000011 27 6 0.000001054 0.000001279 0.000000657 28 6 0.000001723 0.000001547 0.000000540 29 6 0.000001034 0.000000853 0.000000433 30 6 0.000000370 -0.000000192 -0.000000231 31 6 0.000000348 -0.000000585 -0.000000446 32 1 -0.000003053 0.000003034 0.000002493 33 1 -0.000002344 0.000000682 0.000000793 34 1 0.000000474 0.000000584 0.000000032 35 1 0.000000377 -0.000001994 -0.000001310 36 1 -0.000000753 -0.000003129 -0.000001908 37 1 -0.000001294 -0.000001906 -0.000000972 38 1 -0.000001241 -0.000000690 -0.000000210 39 1 0.000001382 0.000001945 0.000000967 40 1 0.000001341 0.000000699 0.000000230 41 1 0.000001471 0.000001839 0.000000909 42 1 0.000001381 0.000001143 0.000000455 43 1 0.000000180 -0.000000818 -0.000000554 44 1 -0.000001802 -0.000001024 -0.000000260 45 1 -0.000001713 -0.000000711 -0.000000145 46 1 0.000002693 -0.000000424 -0.000000758 47 1 0.000002735 -0.000001899 -0.000001702 48 1 0.000002589 -0.000000961 -0.000001063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003129 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 0.000000235 RMS 0.000000053 Search for a local minimum. Step number 172 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 172 DE= -2.23D-11 DEPred=-1.54D-11 R= 1.44D+00 Trust test= 1.44D+00 RLast= 9.36D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-3.98598262D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.39759563D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002523 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 -0.00000 0.00000 -0.00000 -0.00000 3.27922 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R4 2.54429 -0.00000 0.00000 -0.00000 -0.00000 2.54428 R5 2.65515 -0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.84976 -0.00000 0.00000 -0.00000 -0.00000 1.84976 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54119 0.00000 0.00000 0.00000 0.00000 2.54119 R9 2.72580 -0.00000 0.00000 -0.00000 -0.00000 2.72580 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49830 0.00000 0.00000 0.00000 0.00000 2.49830 R13 2.46475 0.00000 0.00000 0.00000 0.00000 2.46475 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 -0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70029 -0.00000 0.00000 -0.00000 -0.00000 2.70029 R33 2.65167 0.00000 0.00000 0.00000 0.00000 2.65167 R34 2.65127 0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65140 0.00000 0.00000 0.00000 0.00000 2.65140 R38 2.05055 0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64971 0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 -0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 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 1.56443 -0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85047 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.496290D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995441 7.984300 6.706313 2 9 0 -2.014304 10.796742 2.824212 3 9 0 2.463721 9.476345 0.054265 4 8 0 1.049214 8.394200 4.507365 5 7 0 1.083040 11.160032 5.095515 6 7 0 2.108686 10.875574 5.924570 7 7 0 2.700882 12.490028 4.453941 8 7 0 -0.529430 7.361503 6.476603 9 7 0 3.814989 4.264237 11.912594 10 6 0 3.051104 11.699979 5.501689 11 6 0 1.454090 12.114981 4.224472 12 6 0 -0.144469 10.404113 5.144604 13 6 0 -0.084091 9.167665 4.204839 14 6 0 -1.387654 8.322022 4.372604 15 6 0 -1.376629 7.099758 3.447387 16 6 0 -1.519682 7.874242 5.800089 17 6 0 -2.201414 7.296720 8.061958 18 6 0 -0.888167 7.035723 7.764633 19 6 0 3.016090 4.736459 11.211060 20 6 0 0.111764 6.450627 8.664181 21 6 0 -0.089864 6.417288 10.052422 22 6 0 0.857262 5.852834 10.892009 23 6 0 2.034531 5.316024 10.349379 24 6 0 2.251863 5.351055 8.964599 25 6 0 1.295158 5.914817 8.134203 26 6 0 0.062854 9.644522 2.768856 27 6 0 1.203641 9.323506 2.033380 28 6 0 1.350559 9.800486 0.738760 29 6 0 0.394166 10.599679 0.128421 30 6 0 -0.749352 10.926287 0.851616 31 6 0 -0.894020 10.448224 2.145028 32 1 0 4.024359 11.736123 5.972296 33 1 0 0.792821 12.501724 3.462247 34 1 0 0.850014 7.941971 5.352324 35 1 0 -2.242499 8.956747 4.125403 36 1 0 -2.739548 7.104412 8.979627 37 1 0 -0.985693 6.851836 10.484653 38 1 0 0.697473 5.832383 11.965092 39 1 0 3.163836 4.934679 8.549075 40 1 0 1.454577 5.937080 7.061519 41 1 0 1.972599 8.706125 2.481032 42 1 0 0.543373 10.955650 -0.885236 43 1 0 -1.529830 11.547839 0.425532 44 1 0 -0.974922 11.057098 4.874116 45 1 0 -0.276432 10.078955 6.177750 46 1 0 -0.498372 6.482906 3.651087 47 1 0 -2.273731 6.494762 3.601390 48 1 0 -1.346476 7.412751 2.400484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893176 0.000000 3 F 8.733751 5.428514 0.000000 4 O 4.621972 4.241504 4.796037 0.000000 5 N 5.414236 3.858023 5.491383 2.827877 0.000000 6 N 5.917998 5.159213 6.045194 3.047649 1.349147 7 N 7.604134 5.268416 5.338135 4.416635 2.190415 8 N 2.553793 5.229310 7.394453 2.726990 4.351584 9 N 9.344848 12.619547 13.023516 8.918718 10.074130 10 C 7.198478 5.800265 5.913037 3.990541 2.080815 11 C 6.558993 3.965885 5.037101 3.753420 1.344738 12 C 4.052465 3.005771 5.794390 2.422953 1.442429 13 C 4.016676 2.878497 4.879949 1.405044 2.474879 14 C 2.853986 2.985707 5.900305 2.441658 3.831610 15 C 3.744806 3.802982 5.648870 2.946837 5.025150 16 C 1.735287 4.200180 7.172778 2.922451 4.250530 17 C 1.714940 6.302313 9.520368 4.940261 5.874743 18 C 2.541740 6.310405 8.754517 4.026003 5.293370 19 C 8.184114 11.505265 12.134484 7.885886 9.077381 20 C 3.979965 7.583807 9.424295 4.683525 5.988092 21 C 4.700463 8.667763 10.762982 5.996110 6.959903 22 C 6.075073 9.888249 11.539812 6.874523 7.862357 23 C 6.759603 10.151821 11.112239 6.676462 7.915860 24 C 6.290313 9.249868 9.821251 5.529379 7.076735 25 C 4.973014 7.936104 8.907044 4.400203 6.065550 26 C 5.254814 2.375976 3.627872 2.357673 2.958191 27 C 6.423555 3.626432 2.351183 2.647273 3.572680 28 C 7.602495 4.082149 1.346378 4.033712 4.571788 29 C 7.848460 3.620339 2.355936 4.946552 5.045847 30 C 6.926592 2.346917 3.614131 4.796957 4.628496 31 C 5.593944 1.355652 4.073115 3.684536 3.622267 32 H 7.993282 6.874469 6.524207 4.708074 3.122816 33 H 6.729191 3.345744 4.853778 4.246146 2.133525 34 H 4.077083 4.769213 5.746981 0.978850 3.236691 35 H 2.858963 2.265117 6.244411 3.361210 4.105459 36 H 2.451049 7.214459 10.600102 6.001616 6.793126 37 H 4.426897 8.677712 11.295110 6.499823 7.202987 38 H 6.776659 10.749617 12.580377 7.893308 8.701930 39 H 7.115663 9.692832 9.658090 5.724975 7.416995 40 H 4.911206 7.321490 7.914946 3.567276 5.593070 41 H 6.561666 4.514848 2.592999 2.248547 3.694387 42 H 8.887280 4.508544 2.599758 5.991414 6.008527 43 H 7.368516 2.559790 4.514131 5.766998 5.365280 44 H 4.108714 2.313052 6.128134 3.364916 2.072396 45 H 3.472747 3.844689 6.735625 2.717705 2.046491 46 H 4.221841 4.646607 5.538214 2.604089 5.144195 47 H 3.518542 4.379309 6.626869 3.933270 5.938440 48 H 4.646065 3.475189 4.927552 3.337892 5.216116 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428667 6.389667 0.000000 9 N 9.081722 11.159587 7.616891 0.000000 10 C 1.321598 1.358164 5.709032 9.847511 0.000000 11 C 2.203397 1.322046 5.621566 11.239005 2.086615 12 C 2.430500 3.595007 3.343634 9.958969 3.466765 13 C 3.268440 4.342375 2.936232 9.932569 4.233661 14 C 4.599307 5.839093 2.466974 10.019210 5.691045 15 C 5.704441 6.833320 3.156328 10.327285 6.707236 16 C 4.710472 6.397715 1.304290 8.879953 5.968030 17 C 5.996132 8.001296 2.305012 7.760184 7.316598 18 C 5.206862 7.320614 1.376171 6.856121 6.511071 19 C 8.152244 10.289598 6.471216 1.163350 9.004929 20 C 5.574345 7.804103 2.454857 5.389468 6.796821 21 C 6.461355 8.718338 3.724411 4.831537 7.647331 22 C 7.174220 9.428679 4.867731 3.509043 8.249702 23 C 7.105844 9.309486 5.075063 2.592283 8.080123 24 C 6.307344 8.456512 4.238822 3.509303 7.275944 25 C 5.491213 7.665102 2.858261 4.832205 6.594056 26 C 3.957202 4.230320 4.394356 11.253174 4.541247 27 C 4.285951 4.257664 5.157055 11.402377 4.592375 28 C 5.350065 4.781169 6.511976 12.711335 5.402353 29 C 6.050705 5.253997 7.185975 13.809656 6.094423 30 C 5.822870 5.227442 6.663072 13.695304 6.055183 31 C 4.846010 4.735332 5.331352 12.482860 5.328984 32 H 2.100625 2.150666 6.334715 9.547778 1.081667 33 H 3.230928 2.150416 6.103815 12.181874 3.146738 34 H 3.243108 4.991756 1.871847 8.084179 4.357721 35 H 5.084458 6.085148 3.317763 10.924887 6.118964 36 H 6.860059 8.892973 3.349007 7.722101 8.169879 37 H 6.823490 9.041545 4.066006 5.637484 8.039288 38 H 7.994573 10.235002 5.828122 3.490093 9.041229 39 H 6.579940 8.606262 4.881068 3.490953 7.420819 40 H 5.109719 7.161973 2.511451 5.648264 6.180046 41 H 4.072220 4.329051 4.902320 10.586743 4.387562 42 H 6.987852 5.959528 8.262292 14.807529 6.901852 43 H 6.627982 5.917324 7.425744 14.614053 6.839259 44 H 3.262674 3.967540 4.052635 10.891574 4.125049 45 H 2.527348 4.201093 2.745518 9.134501 3.762615 46 H 5.591154 6.853124 2.959128 9.580191 6.575816 47 H 6.617723 7.836889 3.472848 10.541530 7.685004 48 H 6.028970 6.810032 4.157516 11.270941 6.880153 11 12 13 14 15 11 C 0.000000 12 C 2.515771 0.000000 13 C 3.324614 1.554222 0.000000 14 C 4.741729 2.544915 1.562860 0.000000 15 C 5.811136 3.913761 2.553552 1.532997 0.000000 16 C 5.413849 2.953154 2.505731 1.501884 2.481028 17 C 7.162727 4.732639 4.781303 3.914689 4.691837 18 C 6.619499 4.331707 4.226564 3.661955 4.345263 19 C 10.280799 8.883316 8.850640 8.888965 9.227989 20 C 7.321049 5.299352 5.225551 4.916098 5.463664 21 C 8.295330 6.323324 6.462107 6.129650 6.763728 22 C 9.166610 7.399342 7.522798 7.323878 7.871943 23 C 9.169362 7.597786 7.555069 7.514600 7.902861 24 C 8.297948 6.772604 6.532879 6.569563 6.831072 25 C 7.331664 5.582473 5.284245 5.209774 5.523475 26 C 3.187088 2.502826 1.520208 2.534755 3.001390 27 C 3.557520 3.558767 2.529382 3.631769 3.688124 28 C 4.185427 4.691581 3.804259 4.784191 4.697674 29 C 4.494132 5.048809 4.347020 5.135727 5.138161 30 C 4.200513 4.366725 3.844402 4.425717 4.666243 31 C 3.551872 3.092124 2.557076 3.118734 3.625090 32 H 3.131246 4.454038 5.157543 6.595831 7.552597 33 H 1.080664 2.847597 3.526523 4.801367 5.821338 34 H 4.364742 2.663510 1.921354 2.472135 3.048942 35 H 4.863027 2.745063 2.170143 1.093044 2.158205 36 H 8.081083 5.685935 5.840125 4.953267 5.697653 37 H 8.534817 6.468574 6.753667 6.299220 7.052476 38 H 9.998034 8.254007 8.482716 8.257841 8.857733 39 H 8.554658 7.242238 6.880377 7.045075 7.164539 40 H 6.798183 5.117215 4.578733 4.582193 4.735979 41 H 3.863772 3.802598 2.722959 3.875162 3.838175 42 H 5.318137 6.093955 5.431341 6.189486 6.109495 43 H 4.863885 5.049453 4.694523 5.099557 5.379638 44 H 2.727866 1.090508 2.193506 2.811139 4.225810 45 H 3.309894 1.091115 2.181702 2.753213 4.188190 46 H 5.988418 4.210903 2.772400 2.166508 1.092399 47 H 6.772869 4.711506 3.507575 2.172276 1.092945 48 H 5.768976 4.233587 2.815855 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726416 6.610153 5.692775 0.000000 20 C 3.590448 2.535615 1.466761 4.226117 0.000000 21 C 4.716929 3.032160 2.500745 3.716796 1.403202 22 C 5.971900 4.410158 3.771767 2.451250 2.424116 23 C 6.314502 5.205639 4.263852 1.428932 2.797185 24 C 5.532192 4.942879 3.760028 2.451195 2.424734 25 C 4.148585 3.760438 2.481919 3.717147 1.402993 26 C 3.850544 6.217396 5.715598 10.202033 6.705089 27 C 4.868773 7.214292 6.515893 10.419010 7.308430 28 C 6.129090 8.515549 7.875195 11.751060 8.693013 29 C 6.577131 8.977059 8.523960 12.809244 9.494925 30 C 5.864791 8.201906 7.933823 12.641621 9.044845 31 C 4.514012 6.830177 6.574584 11.406408 7.713089 32 H 6.758711 7.926869 7.031297 8.800940 7.105710 33 H 5.676862 7.564050 7.156354 11.193139 8.008729 34 H 2.412579 4.131547 3.108342 7.020824 3.706416 35 H 2.121051 4.272452 4.332268 9.781110 5.694181 36 H 3.491442 1.081058 2.215522 6.611645 2.942264 37 H 4.824479 2.746880 2.727973 4.584403 2.163215 38 H 6.862376 5.077625 4.648240 2.673125 3.409001 39 H 6.175216 5.882384 4.631249 2.673440 3.409764 40 H 3.766963 4.026881 2.681387 4.593311 2.152999 41 H 4.889192 7.110242 6.236238 9.646787 6.839686 42 H 7.644923 10.048577 9.603924 13.824364 10.567539 43 H 6.510091 8.765731 8.639058 13.542078 9.826074 44 H 3.359280 5.080065 4.953188 9.799771 6.063420 45 H 2.559113 3.872549 3.486213 8.044698 4.415632 46 H 2.756284 4.797752 4.168789 8.517905 5.050190 47 H 2.702931 4.532663 4.420975 9.432969 5.596819 48 H 3.435156 5.726838 5.396878 10.189248 6.502773 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411228 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967979 8.999644 8.949174 7.849386 6.649528 27 C 8.626951 9.520548 9.268555 8.057353 6.989104 28 C 10.013248 10.904850 10.627427 9.395436 8.354284 29 C 10.780189 11.772928 11.622211 10.444001 9.319457 30 C 10.267464 11.363565 11.376842 10.291307 9.073639 31 C 8.911901 10.034653 10.110749 9.076578 7.823969 32 H 7.865384 8.297420 8.020969 7.270813 6.783066 33 H 9.012763 9.970619 10.030389 9.139844 8.091159 34 H 5.029806 5.920528 5.767948 4.661176 3.470786 35 H 6.797959 8.064103 8.383658 7.524502 6.151328 36 H 2.940043 4.261536 5.278861 5.290431 4.290539 37 H 1.085433 2.135515 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144949 1.084694 41 H 8.174256 8.951524 8.567817 7.305554 6.341030 42 H 11.858755 12.839032 12.658811 11.460789 10.359800 43 H 11.003320 12.152301 12.248384 11.207899 9.956661 44 H 7.008995 8.164331 8.485001 7.726780 6.498037 45 H 5.334388 6.431920 6.740070 6.042503 4.861857 46 H 6.414691 7.393624 7.255640 6.089194 4.861872 47 H 6.811100 7.960421 8.092335 7.110069 5.798249 48 H 7.818067 8.910432 8.888892 7.764422 6.488264 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507299 5.412229 6.187552 6.972853 7.047376 33 H 3.029397 3.508775 3.876227 3.858898 3.416971 34 H 3.192586 3.612350 4.998959 5.878807 5.632094 35 H 2.761867 4.048080 5.009123 5.062322 4.101982 36 H 7.271815 8.289961 9.586953 10.019027 9.199574 37 H 8.272368 9.073386 10.446772 11.099635 10.461950 38 H 9.975264 10.539593 11.924885 12.764242 12.310584 39 H 8.075249 8.096817 9.378970 10.520015 10.510151 40 H 5.840288 6.067373 7.410398 8.422122 8.265130 41 H 2.147221 1.082981 2.149436 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383489 2.165420 1.084906 44 H 2.739429 3.977595 4.907964 4.960369 4.030943 45 H 3.453173 4.465100 5.683947 6.108620 5.413808 46 H 3.330033 3.685489 4.786077 5.491232 5.257724 47 H 4.009206 4.748954 5.679607 6.002461 5.433544 48 H 2.665091 3.207623 3.966939 4.283529 3.885934 31 32 33 34 35 31 C 0.000000 32 H 6.363735 0.000000 33 H 2.966035 4.162851 0.000000 34 H 4.428285 4.985622 4.936295 0.000000 35 H 2.822195 7.099962 4.713789 3.478325 0.000000 36 H 7.829354 8.731966 8.488232 5.171439 5.219357 37 H 9.082497 8.325758 9.186868 5.558688 6.815444 38 H 10.966881 9.046321 10.806829 6.942790 8.936767 39 H 9.374284 7.323929 9.421131 4.961532 8.060668 40 H 7.073769 6.435766 7.515798 2.703041 5.604243 41 H 3.371248 5.057621 4.094048 3.176231 4.531426 42 H 3.392061 7.729951 4.620950 6.934223 6.071507 43 H 2.137773 7.851818 3.940335 6.552802 4.572822 44 H 2.797355 5.163321 2.684257 3.641853 2.564917 45 H 4.096415 4.613591 3.793029 2.552824 3.055634 46 H 4.260105 7.310225 6.158653 2.615572 3.063796 47 H 4.433334 8.529889 6.745865 3.862378 2.517328 48 H 3.079622 7.765002 5.621528 3.717258 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324845 0.000000 38 H 4.726961 2.462525 0.000000 39 H 6.304209 4.963924 4.307899 0.000000 40 H 4.757361 4.302272 4.962781 2.477741 0.000000 41 H 8.185447 8.732000 9.991582 7.243203 5.377435 42 H 11.087160 12.184158 13.834830 11.494570 9.442841 43 H 9.714937 11.114605 13.068617 11.478517 9.188232 44 H 5.965974 7.011596 8.965293 8.253403 6.074684 45 H 4.771306 5.428330 7.243976 6.627383 4.575212 46 H 5.813989 6.860846 8.424719 6.308650 3.967742 47 H 5.432687 7.011836 8.900466 7.515356 5.117008 48 H 6.732076 8.111633 9.907422 8.018038 5.634603 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465625 5.956983 4.509839 0.000000 45 H 4.539661 7.164248 6.067671 1.773165 0.000000 46 H 3.523837 6.455145 6.092755 4.758796 4.400551 47 H 4.916975 6.925707 6.014404 4.911380 4.844923 48 H 3.563084 5.188412 4.586176 4.420201 4.745670 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327057 0.0737501 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8659417615 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8115353197 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= -0.000023 -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 3308. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2199 1152. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2666. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2769 367. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000220 -0.000003043 -0.000001848 2 9 -0.000000418 -0.000001615 -0.000001002 3 9 0.000002244 0.000002610 0.000001215 4 8 0.000000645 0.000000826 0.000000159 5 7 -0.000002117 0.000001020 0.000000695 6 7 -0.000001964 0.000001220 0.000001265 7 7 -0.000002911 0.000002070 0.000001640 8 7 0.000000281 -0.000000894 -0.000000646 9 7 0.000000076 0.000001985 0.000001181 10 6 -0.000002792 0.000002330 0.000002242 11 6 -0.000002494 0.000001105 0.000001261 12 6 -0.000001449 -0.000000508 -0.000000042 13 6 0.000000195 -0.000000084 -0.000000195 14 6 0.000000757 -0.000001294 -0.000000930 15 6 0.000002287 -0.000001009 -0.000001023 16 6 0.000000356 -0.000001737 -0.000001156 17 6 -0.000000440 -0.000002507 -0.000001661 18 6 0.000000098 -0.000001408 -0.000000769 19 6 0.000000183 0.000001401 0.000000928 20 6 0.000000029 -0.000000664 -0.000000377 21 6 -0.000000714 -0.000001009 -0.000000680 22 6 -0.000000478 -0.000000473 -0.000000166 23 6 -0.000000063 0.000000744 0.000000488 24 6 0.000000753 0.000001100 0.000000573 25 6 0.000000752 0.000000375 0.000000126 26 6 0.000000498 0.000000183 0.000000064 27 6 0.000001287 0.000001236 0.000000530 28 6 0.000001214 0.000001615 0.000000942 29 6 0.000001206 0.000000866 0.000000266 30 6 0.000000534 -0.000000247 -0.000000212 31 6 -0.000000022 -0.000000489 -0.000000304 32 1 -0.000002954 0.000003073 0.000002472 33 1 -0.000002249 0.000000703 0.000000911 34 1 0.000000629 0.000000323 0.000000346 35 1 0.000000331 -0.000001979 -0.000001340 36 1 -0.000000642 -0.000003159 -0.000001847 37 1 -0.000001300 -0.000001862 -0.000000963 38 1 -0.000001224 -0.000000671 -0.000000216 39 1 0.000001370 0.000001919 0.000001000 40 1 0.000001318 0.000000715 0.000000195 41 1 0.000001441 0.000001844 0.000000921 42 1 0.000001350 0.000001140 0.000000511 43 1 0.000000129 -0.000000816 -0.000000542 44 1 -0.000001860 -0.000001023 -0.000000378 45 1 -0.000001702 -0.000000545 -0.000000043 46 1 0.000002727 -0.000000440 -0.000000763 47 1 0.000002719 -0.000001963 -0.000001735 48 1 0.000002604 -0.000000962 -0.000001092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003159 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000235 RMS 0.000000053 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= -5.91D-12 DEPred=-1.50D-11 R= 3.95D-01 Trust test= 3.95D-01 RLast= 9.24D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-3.95463302D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.39759520D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002485 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 0.00000 0.00000 0.00000 0.00000 3.27922 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R4 2.54428 0.00000 0.00000 0.00000 0.00000 2.54429 R5 2.65515 0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.84976 0.00000 0.00000 0.00000 0.00000 1.84976 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54119 -0.00000 0.00000 -0.00000 -0.00000 2.54119 R9 2.72580 0.00000 0.00000 0.00000 0.00000 2.72580 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49830 -0.00000 0.00000 -0.00000 -0.00000 2.49830 R13 2.46475 -0.00000 0.00000 -0.00000 -0.00000 2.46475 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70029 0.00000 0.00000 0.00000 0.00000 2.70029 R33 2.65167 -0.00000 0.00000 -0.00000 -0.00000 2.65167 R34 2.65127 -0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65140 -0.00000 0.00000 -0.00000 -0.00000 2.65140 R38 2.05055 -0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64971 -0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 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 1.56443 0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85047 0.00000 0.00000 0.00000 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0.00100 0.00000 0.00000 -0.00000 -0.00000 0.00100 D104 3.13693 -0.00000 0.00000 -0.00000 -0.00000 3.13693 D105 -0.02773 -0.00000 0.00000 -0.00000 -0.00000 -0.02773 D106 3.10241 -0.00000 0.00000 -0.00000 -0.00000 3.10240 D107 -3.13141 -0.00000 0.00000 0.00000 0.00000 -3.13141 D108 -0.00128 -0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.13922 -0.00000 0.00000 -0.00000 -0.00000 3.13922 D110 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D111 0.00334 -0.00000 0.00000 -0.00000 -0.00000 0.00334 D112 -3.13584 0.00000 0.00000 0.00000 0.00000 -3.13584 D113 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D114 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D115 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 D116 3.14016 -0.00000 0.00000 0.00000 0.00000 3.14016 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D120 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13079 -0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.449525D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995441 7.984302 6.706316 2 9 0 -2.014302 10.796733 2.824210 3 9 0 2.463745 9.476363 0.054284 4 8 0 1.049216 8.394194 4.507369 5 7 0 1.083032 11.160040 5.095507 6 7 0 2.108702 10.875576 5.924530 7 7 0 2.700845 12.490061 4.453914 8 7 0 -0.529432 7.361494 6.476604 9 7 0 3.814983 4.264221 11.912592 10 6 0 3.051101 11.699998 5.501641 11 6 0 1.454051 12.115008 4.224472 12 6 0 -0.144468 10.404107 5.144609 13 6 0 -0.084088 9.167660 4.204844 14 6 0 -1.387652 8.322017 4.372606 15 6 0 -1.376624 7.099753 3.447388 16 6 0 -1.519683 7.874236 5.800091 17 6 0 -2.201415 7.296722 8.061962 18 6 0 -0.888169 7.035720 7.764636 19 6 0 3.016083 4.736446 11.211060 20 6 0 0.111761 6.450621 8.664184 21 6 0 -0.089854 6.417309 10.052426 22 6 0 0.857271 5.852852 10.892013 23 6 0 2.034525 5.316014 10.349380 24 6 0 2.251844 5.351018 8.964598 25 6 0 1.295140 5.914783 8.134202 26 6 0 0.062860 9.644519 2.768862 27 6 0 1.203653 9.323511 2.033392 28 6 0 1.350576 9.800496 0.738775 29 6 0 0.394184 10.599688 0.128432 30 6 0 -0.749340 10.926288 0.851622 31 6 0 -0.894014 10.448220 2.145031 32 1 0 4.024368 11.736143 5.972222 33 1 0 0.792759 12.501758 3.462270 34 1 0 0.850017 7.941962 5.352327 35 1 0 -2.242497 8.956742 4.125404 36 1 0 -2.739546 7.104417 8.979632 37 1 0 -0.985671 6.851880 10.484659 38 1 0 0.697493 5.832422 11.965098 39 1 0 3.163806 4.934619 8.549072 40 1 0 1.454549 5.937028 7.061515 41 1 0 1.972612 8.706132 2.481046 42 1 0 0.543395 10.955662 -0.885223 43 1 0 -1.529818 11.547838 0.425536 44 1 0 -0.974930 11.057084 4.874126 45 1 0 -0.276421 10.078951 6.177756 46 1 0 -0.498368 6.482902 3.651090 47 1 0 -2.273726 6.494757 3.601388 48 1 0 -1.346469 7.412748 2.400485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893174 0.000000 3 F 8.733755 5.428514 0.000000 4 O 4.621972 4.241505 4.796034 0.000000 5 N 5.414237 3.858013 5.491363 2.827889 0.000000 6 N 5.918018 5.159202 6.045133 3.047641 1.349147 7 N 7.604134 5.268388 5.338102 4.416658 2.190415 8 N 2.553793 5.229311 7.394456 2.726992 4.351600 9 N 9.344848 12.619547 13.023507 8.918715 10.074151 10 C 7.198493 5.800244 5.912972 3.990547 2.080816 11 C 6.558983 3.965861 5.037102 3.753449 1.344738 12 C 4.052460 3.005775 5.794384 2.422954 1.442429 13 C 4.016675 2.878499 4.879948 1.405044 2.474880 14 C 2.853987 2.985705 5.900311 2.441659 3.831611 15 C 3.744811 3.802978 5.648881 2.946835 5.025150 16 C 1.735287 4.200179 7.172782 2.922452 4.250538 17 C 1.714940 6.302311 9.520370 4.940261 5.874749 18 C 2.541740 6.310404 8.754518 4.026003 5.293383 19 C 8.184113 11.505264 12.134477 7.885883 9.077402 20 C 3.979965 7.583807 9.424294 4.683525 5.988109 21 C 4.700464 8.667755 10.762970 5.996100 6.959900 22 C 6.075074 9.888243 11.539799 6.874514 7.862359 23 C 6.759603 10.151821 11.112233 6.676460 7.915880 24 C 6.290311 9.249874 9.821256 5.529387 7.076773 25 C 4.973012 7.936111 8.907051 4.400213 6.065590 26 C 5.254814 2.375976 3.627872 2.357672 2.958180 27 C 6.423558 3.626433 2.351183 2.647271 3.572666 28 C 7.602498 4.082148 1.346378 4.033709 4.571768 29 C 7.848463 3.620339 2.355936 4.946550 5.045824 30 C 6.926593 2.346916 3.614131 4.796956 4.628476 31 C 5.593944 1.355652 4.073115 3.684536 3.622251 32 H 7.993305 6.874446 6.524120 4.708073 3.122817 33 H 6.729168 3.345717 4.853820 4.246185 2.133525 34 H 4.077085 4.769216 5.746979 0.978850 3.236708 35 H 2.858964 2.265115 6.244416 3.361210 4.105456 36 H 2.451050 7.214458 10.600104 6.001615 6.793130 37 H 4.426899 8.677697 11.295092 6.499807 7.202967 38 H 6.776661 10.749607 12.580359 7.893295 8.701921 39 H 7.115661 9.692844 9.658102 5.724989 7.417047 40 H 4.911202 7.321504 7.914964 3.567299 5.593127 41 H 6.561668 4.514848 2.592999 2.248544 3.694377 42 H 8.887283 4.508544 2.599758 5.991412 6.008503 43 H 7.368517 2.559789 4.514131 5.766997 5.365259 44 H 4.108695 2.313057 6.128135 3.364916 2.072394 45 H 3.472751 3.844700 6.735616 2.717704 2.046492 46 H 4.221846 4.646604 5.538225 2.604086 5.144199 47 H 3.518550 4.379304 6.626881 3.933269 5.938442 48 H 4.646070 3.475184 4.927565 3.337888 5.216111 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428692 6.389692 0.000000 9 N 9.081756 11.159643 7.616889 0.000000 10 C 1.321598 1.358164 5.709062 9.847568 0.000000 11 C 2.203397 1.322046 5.621583 11.239041 2.086615 12 C 2.430501 3.595007 3.343636 9.958968 3.466766 13 C 3.268429 4.342378 2.936233 9.932565 4.233655 14 C 4.599307 5.839094 2.466973 10.019208 5.691046 15 C 5.704434 6.833321 3.156326 10.327280 6.707231 16 C 4.710489 6.397726 1.304289 8.879951 5.968047 17 C 5.996159 8.001308 2.305012 7.760184 7.316625 18 C 5.206892 7.320638 1.376171 6.856120 6.511105 19 C 8.152279 10.289652 6.471215 1.163350 9.004985 20 C 5.574379 7.804137 2.454857 5.389467 6.796863 21 C 6.461372 8.718352 3.724408 4.831537 7.647356 22 C 7.174241 9.428702 4.867729 3.509044 8.249735 23 C 7.105880 9.309536 5.075062 2.592283 8.080177 24 C 6.307396 8.456584 4.238823 3.509302 7.276017 25 C 5.491266 7.665168 2.858263 4.832204 6.594125 26 C 3.957172 4.230304 4.394356 11.253170 4.541217 27 C 4.285904 4.257647 5.157056 11.402370 4.592331 28 C 5.350010 4.781135 6.511978 12.711328 5.402295 29 C 6.050656 5.253950 7.185977 13.809650 6.094363 30 C 5.822832 5.227397 6.663073 13.695300 6.055134 31 C 4.845982 4.735300 5.331352 12.482857 5.328950 32 H 2.100625 2.150666 6.334750 9.547851 1.081667 33 H 3.230929 2.150416 6.103828 12.181905 3.146738 34 H 3.243115 4.991785 1.871850 8.084174 4.357740 35 H 5.084458 6.085137 3.317763 10.924886 6.118959 36 H 6.860088 8.892983 3.349006 7.722099 8.169907 37 H 6.823493 9.041536 4.066001 5.637485 8.039294 38 H 7.994584 10.235011 5.828119 3.490094 9.041250 39 H 6.580002 8.606355 4.881070 3.490951 7.420909 40 H 5.109786 7.162059 2.511455 5.648263 6.180131 41 H 4.072172 4.329048 4.902322 10.586735 4.387524 42 H 6.987798 5.959476 8.262294 14.807523 6.901786 43 H 6.627948 5.917274 7.425744 14.614049 6.839211 44 H 3.262680 3.967534 4.052628 10.891568 4.125050 45 H 2.527360 4.201095 2.745523 9.134495 3.762622 46 H 5.591147 6.853135 2.959125 9.580185 6.575816 47 H 6.617722 7.836890 3.472847 10.541526 7.685004 48 H 6.028953 6.810025 4.157514 11.270935 6.880138 11 12 13 14 15 11 C 0.000000 12 C 2.515770 0.000000 13 C 3.324623 1.554222 0.000000 14 C 4.741729 2.544915 1.562861 0.000000 15 C 5.811141 3.913760 2.553551 1.532996 0.000000 16 C 5.413854 2.953154 2.505731 1.501884 2.481028 17 C 7.162725 4.732633 4.781301 3.914689 4.691841 18 C 6.619511 4.331704 4.226563 3.661955 4.345264 19 C 10.280833 8.883315 8.850638 8.888963 9.227985 20 C 7.321070 5.299350 5.225550 4.916097 5.463664 21 C 8.295328 6.323307 6.462096 6.129646 6.763730 22 C 9.166616 7.399328 7.522788 7.323874 7.871944 23 C 9.169393 7.597785 7.555066 7.514598 7.902858 24 C 8.298001 6.772616 6.532885 6.569563 6.831066 25 C 7.331714 5.582487 5.284253 5.209775 5.523469 26 C 3.187087 2.502824 1.520208 2.534757 3.001391 27 C 3.557526 3.558762 2.529381 3.631773 3.688131 28 C 4.185422 4.691575 3.804258 4.784195 4.697682 29 C 4.494113 5.048805 4.347020 5.135731 5.138168 30 C 4.200488 4.366724 3.844402 4.425719 4.666246 31 C 3.551853 3.092124 2.557076 3.118734 3.625089 32 H 3.131246 4.454039 5.157534 6.595832 7.552590 33 H 1.080664 2.847595 3.526541 4.801368 5.821348 34 H 4.364771 2.663514 1.921355 2.472137 3.048941 35 H 4.863016 2.745063 2.170144 1.093044 2.158205 36 H 8.081078 5.685929 5.840123 4.953268 5.697658 37 H 8.534794 6.468545 6.753649 6.299214 7.052480 38 H 9.998028 8.253985 8.482702 8.257836 8.857735 39 H 8.554730 7.242260 6.880390 7.045076 7.164530 40 H 6.798254 5.117244 4.578751 4.582196 4.735968 41 H 3.863790 3.802592 2.722958 3.875166 3.838183 42 H 5.318116 6.093951 5.431341 6.189490 6.109503 43 H 4.863853 5.049452 4.694523 5.099558 5.379639 44 H 2.727856 1.090508 2.193505 2.811130 4.225802 45 H 3.309891 1.091115 2.181703 2.753220 4.188195 46 H 5.988432 4.210901 2.772399 2.166508 1.092399 47 H 6.772871 4.711506 3.507575 2.172276 1.092945 48 H 5.768976 4.233586 2.815853 2.172032 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726415 6.610153 5.692775 0.000000 20 C 3.590448 2.535615 1.466760 4.226117 0.000000 21 C 4.716927 3.032162 2.500745 3.716797 1.403202 22 C 5.971899 4.410160 3.771767 2.451250 2.424116 23 C 6.314501 5.205639 4.263852 1.428933 2.797185 24 C 5.532192 4.942877 3.760028 2.451194 2.424733 25 C 4.148585 3.760435 2.481918 3.717147 1.402993 26 C 3.850545 6.217395 5.715597 10.202030 6.705087 27 C 4.868776 7.214292 6.515893 10.419004 7.308428 28 C 6.129093 8.515550 7.875195 11.751055 8.693011 29 C 6.577134 8.977060 8.523961 12.809239 9.494924 30 C 5.864792 8.201906 7.933823 12.641618 9.044844 31 C 4.514013 6.830176 6.574583 11.406406 7.713088 32 H 6.758732 7.926907 7.031340 8.801012 7.105765 33 H 5.676861 7.564036 7.156357 11.193167 8.008740 34 H 2.412583 4.131548 3.108343 7.020821 3.706415 35 H 2.121051 4.272452 4.332268 9.781109 5.694181 36 H 3.491443 1.081058 2.215521 6.611643 2.942262 37 H 4.824475 2.746886 2.727972 4.584403 2.163214 38 H 6.862374 5.077629 4.648240 2.673125 3.409001 39 H 6.175217 5.882381 4.631248 2.673439 3.409764 40 H 3.766964 4.026876 2.681386 4.593311 2.152999 41 H 4.889195 7.110243 6.236237 9.646781 6.839684 42 H 7.644926 10.048579 9.603925 13.824359 10.567538 43 H 6.510092 8.765730 8.639057 13.542075 9.826073 44 H 3.359269 5.080048 4.953175 9.799765 6.063410 45 H 2.559121 3.872548 3.486212 8.044693 4.415629 46 H 2.756283 4.797756 4.168790 8.517900 5.050189 47 H 2.702931 4.532670 4.420977 9.432966 5.596820 48 H 3.435155 5.726841 5.396879 10.189243 6.502772 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411227 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967968 8.999634 8.949172 7.849391 6.649535 27 C 8.626939 9.520537 9.268551 8.057358 6.989111 28 C 10.013237 10.904839 10.627422 9.395441 8.354291 29 C 10.780179 11.772917 11.622207 10.444006 9.319464 30 C 10.267454 11.363556 11.376839 10.291312 9.073646 31 C 8.911892 10.034645 10.110747 9.076583 7.823976 32 H 7.865424 8.297467 8.021038 7.270899 6.783146 33 H 9.012752 9.970617 10.030413 9.139892 8.091204 34 H 5.029797 5.920520 5.767946 4.661181 3.470795 35 H 6.797955 8.064100 8.383657 7.524503 6.151330 36 H 2.940047 4.261538 5.278859 5.290426 4.290533 37 H 1.085433 2.135516 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144950 1.084695 41 H 8.174244 8.951511 8.567812 7.305559 6.341038 42 H 11.858745 12.839022 12.658807 11.460794 10.359807 43 H 11.003311 12.152292 12.248382 11.207904 9.956668 44 H 7.008971 8.164310 8.484994 7.726786 6.498044 45 H 5.334369 6.431903 6.740065 6.042512 4.861869 46 H 6.414693 7.393625 7.255636 6.089186 4.861864 47 H 6.811108 7.960427 8.092333 7.110059 5.798239 48 H 7.818068 8.910432 8.888888 7.764416 6.488259 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789203 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507264 5.412173 6.187477 6.972779 7.047319 33 H 3.029419 3.508815 3.876261 3.858913 3.416966 34 H 3.192587 3.612349 4.998958 5.878807 5.632095 35 H 2.761868 4.048084 5.009127 5.062326 4.101984 36 H 7.271813 8.289961 9.586954 10.019029 9.199574 37 H 8.272350 9.073368 10.446753 11.099618 10.461933 38 H 9.975249 10.539577 11.924868 12.764227 12.310570 39 H 8.075261 8.096829 9.378982 10.520027 10.510163 40 H 5.840305 6.067392 7.410415 8.422139 8.265144 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413271 3.873590 3.383488 2.165421 1.084906 44 H 2.739431 3.977596 4.907965 4.960372 4.030947 45 H 3.453173 4.465094 5.683940 6.108617 5.413810 46 H 3.330034 3.685496 4.786085 5.491238 5.257726 47 H 4.009207 4.748961 5.679616 6.002469 5.433547 48 H 2.665092 3.207631 3.966948 4.283537 3.885936 31 32 33 34 35 31 C 0.000000 32 H 6.363695 0.000000 33 H 2.966031 4.162851 0.000000 34 H 4.428286 4.985638 4.936328 0.000000 35 H 2.822195 7.099959 4.713774 3.478328 0.000000 36 H 7.829353 8.732007 8.488213 5.171440 5.219359 37 H 9.082480 8.325780 9.186832 5.558674 6.815438 38 H 10.966868 9.046357 10.806813 6.942777 8.936763 39 H 9.374295 7.324032 9.421200 4.961542 8.060671 40 H 7.073783 6.435858 7.515865 2.703062 5.604246 41 H 3.371248 5.057567 4.094097 3.176229 4.531430 42 H 3.392062 7.729869 4.620961 6.934222 6.071512 43 H 2.137773 7.851762 3.940314 6.552803 4.572823 44 H 2.797359 5.163324 2.684240 3.641853 2.564907 45 H 4.096419 4.613601 3.793021 2.552825 3.055644 46 H 4.260105 7.310222 6.158676 2.615569 3.063796 47 H 4.433334 8.529888 6.745869 3.862378 2.517328 48 H 3.079620 7.764982 5.621540 3.717255 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324857 0.000000 38 H 4.726966 2.462526 0.000000 39 H 6.304202 4.963924 4.307898 0.000000 40 H 4.757353 4.302272 4.962781 2.477742 0.000000 41 H 8.185447 8.731982 9.991565 7.243216 5.377455 42 H 11.087162 12.184141 13.834814 11.494582 9.442857 43 H 9.714937 11.114589 13.068603 11.478528 9.188246 44 H 5.965956 7.011558 8.965265 8.253420 6.074703 45 H 4.771304 5.428299 7.243951 6.627400 4.575239 46 H 5.813994 6.860851 8.424721 6.308638 3.967727 47 H 5.432696 7.011850 8.900476 7.515341 5.116989 48 H 6.732081 8.111635 9.907423 8.018030 5.634594 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523287 0.000000 44 H 4.465625 5.956987 4.509844 0.000000 45 H 4.539652 7.164244 6.067675 1.773165 0.000000 46 H 3.523846 6.455152 6.092756 4.758789 4.400553 47 H 4.916984 6.925715 6.014405 4.911371 4.844930 48 H 3.563092 5.188420 4.586177 4.420195 4.745674 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327059 0.0737500 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8660677839 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8116612929 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= 0.000023 0.000004 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 729. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2399 613. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 729. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2391 71. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000209 -0.000002988 -0.000001913 2 9 -0.000000576 -0.000001576 -0.000000839 3 9 0.000001988 0.000002646 0.000001372 4 8 0.000000606 0.000000668 0.000000585 5 7 -0.000001962 0.000000367 0.000000911 6 7 -0.000002523 0.000001648 0.000001373 7 7 -0.000002733 0.000002243 0.000002112 8 7 0.000000592 -0.000000881 -0.000000641 9 7 0.000000179 0.000001961 0.000001286 10 6 -0.000002649 0.000002271 0.000001666 11 6 -0.000002270 0.000001180 0.000001048 12 6 -0.000001405 -0.000000216 0.000000087 13 6 0.000000074 -0.000000250 -0.000000065 14 6 0.000000765 -0.000001295 -0.000000993 15 6 0.000002306 -0.000001279 -0.000001259 16 6 0.000000375 -0.000001514 -0.000001047 17 6 -0.000000292 -0.000002587 -0.000001457 18 6 -0.000000063 -0.000001370 -0.000001001 19 6 0.000000027 0.000001404 0.000000819 20 6 0.000000025 -0.000000687 -0.000000491 21 6 -0.000000676 -0.000001106 -0.000000422 22 6 -0.000000854 -0.000000294 -0.000000082 23 6 0.000000221 0.000000656 0.000000377 24 6 0.000000843 0.000001089 0.000000537 25 6 0.000000788 0.000000441 0.000000119 26 6 0.000000495 0.000000179 -0.000000025 27 6 0.000001068 0.000001281 0.000000645 28 6 0.000001715 0.000001544 0.000000552 29 6 0.000001036 0.000000858 0.000000425 30 6 0.000000373 -0.000000193 -0.000000228 31 6 0.000000325 -0.000000591 -0.000000432 32 1 -0.000003051 0.000003034 0.000002492 33 1 -0.000002342 0.000000684 0.000000796 34 1 0.000000477 0.000000582 0.000000037 35 1 0.000000377 -0.000001984 -0.000001318 36 1 -0.000000753 -0.000003129 -0.000001907 37 1 -0.000001294 -0.000001906 -0.000000972 38 1 -0.000001240 -0.000000690 -0.000000210 39 1 0.000001382 0.000001944 0.000000968 40 1 0.000001341 0.000000699 0.000000229 41 1 0.000001466 0.000001844 0.000000903 42 1 0.000001381 0.000001144 0.000000453 43 1 0.000000180 -0.000000818 -0.000000554 44 1 -0.000001813 -0.000001019 -0.000000273 45 1 -0.000001714 -0.000000710 -0.000000144 46 1 0.000002693 -0.000000424 -0.000000758 47 1 0.000002734 -0.000001899 -0.000001701 48 1 0.000002589 -0.000000961 -0.000001064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003129 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 0.000000228 RMS 0.000000053 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= 6.82D-12 DEPred=-1.45D-11 R=-4.71D-01 Trust test=-4.71D-01 RLast= 9.08D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-3.93823472D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.39759562D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002457 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 -0.00000 0.00000 -0.00000 -0.00000 3.27922 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R4 2.54429 -0.00000 0.00000 -0.00000 -0.00000 2.54428 R5 2.65515 -0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.84976 -0.00000 0.00000 -0.00000 -0.00000 1.84976 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54119 0.00000 0.00000 0.00000 0.00000 2.54119 R9 2.72580 -0.00000 0.00000 -0.00000 -0.00000 2.72580 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49830 0.00000 0.00000 0.00000 0.00000 2.49830 R13 2.46475 0.00000 0.00000 0.00000 0.00000 2.46475 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 -0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06555 -0.00000 0.00000 0.00000 0.00000 2.06555 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70029 -0.00000 0.00000 -0.00000 -0.00000 2.70029 R33 2.65167 0.00000 0.00000 0.00000 0.00000 2.65167 R34 2.65127 0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65140 0.00000 0.00000 0.00000 0.00000 2.65140 R38 2.05055 0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64971 0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 -0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 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 1.56443 -0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85047 -0.00000 0.00000 -0.00000 -0.00000 1.85047 A3 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11244 -0.00000 0.00000 -0.00000 -0.00000 2.11243 A5 2.25108 0.00000 0.00000 0.00000 0.00000 2.25108 A6 1.78642 0.00000 0.00000 0.00000 0.00000 1.78642 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96125 -0.00000 0.00000 -0.00000 -0.00000 1.96125 A9 2.01067 0.00000 0.00000 -0.00000 -0.00000 2.01067 A10 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A11 2.15103 0.00000 0.00000 0.00000 0.00000 2.15103 A12 1.92756 -0.00000 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 1.94258 0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90267 0.00000 0.00000 0.00000 0.00000 1.90267 A17 1.86640 0.00000 0.00000 -0.00000 -0.00000 1.86640 A18 1.93474 0.00000 0.00000 0.00000 0.00000 1.93475 A19 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91787 A20 1.89779 0.00000 0.00000 0.00000 0.00000 1.89779 A21 1.91674 -0.00000 0.00000 -0.00000 -0.00000 1.91674 A22 1.93029 -0.00000 0.00000 0.00000 0.00000 1.93029 A23 1.87349 0.00000 0.00000 0.00000 0.00000 1.87349 A24 1.91044 0.00000 0.00000 0.00000 0.00000 1.91044 A25 1.90219 -0.00000 0.00000 0.00000 0.00000 1.90219 A26 1.93024 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A27 1.93973 0.00000 0.00000 0.00000 0.00000 1.93973 A28 1.91418 -0.00000 0.00000 -0.00000 -0.00000 1.91418 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91405 0.00000 0.00000 -0.00000 -0.00000 1.91405 A31 1.90935 -0.00000 0.00000 0.00000 0.00000 1.90935 A32 1.89582 0.00000 0.00000 -0.00000 -0.00000 1.89582 A33 1.92139 0.00000 0.00000 -0.00000 -0.00000 1.92139 A34 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A35 1.92829 0.00000 0.00000 -0.00000 -0.00000 1.92829 A36 1.89764 0.00000 0.00000 0.00000 0.00000 1.89764 A37 1.89452 0.00000 0.00000 0.00000 0.00000 1.89452 A38 1.89240 0.00000 0.00000 0.00000 0.00000 1.89240 A39 1.98203 0.00000 0.00000 0.00000 0.00000 1.98203 A40 2.15582 0.00000 0.00000 -0.00000 -0.00000 2.15581 A41 2.14534 -0.00000 0.00000 0.00000 0.00000 2.14534 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10815 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A44 2.24822 0.00000 0.00000 0.00000 0.00000 2.24822 A45 1.99045 0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08372 -0.00000 0.00000 0.00000 0.00000 2.08372 A47 2.20895 -0.00000 0.00000 -0.00000 -0.00000 2.20894 A48 2.11562 -0.00000 0.00000 -0.00000 -0.00000 2.11562 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07813 -0.00000 0.00000 -0.00000 -0.00000 2.07813 A51 2.10696 0.00000 0.00000 0.00000 0.00000 2.10696 A52 2.09791 0.00000 0.00000 0.00000 0.00000 2.09791 A53 2.07814 -0.00000 0.00000 -0.00000 -0.00000 2.07814 A54 2.08860 -0.00000 0.00000 0.00000 0.00000 2.08860 A55 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A56 2.09302 0.00000 0.00000 -0.00000 -0.00000 2.09302 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09348 0.00000 0.00000 0.00000 0.00000 2.09348 A59 2.09722 0.00000 0.00000 -0.00000 -0.00000 2.09722 A60 2.08824 -0.00000 0.00000 -0.00000 -0.00000 2.08824 A61 2.09302 0.00000 0.00000 0.00000 0.00000 2.09302 A62 2.10192 -0.00000 0.00000 -0.00000 -0.00000 2.10192 A63 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A64 2.08254 0.00000 0.00000 0.00000 0.00000 2.08254 A65 2.09345 -0.00000 0.00000 -0.00000 -0.00000 2.09345 A66 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A67 2.13671 -0.00000 0.00000 -0.00000 -0.00000 2.13671 A68 2.04572 -0.00000 0.00000 -0.00000 -0.00000 2.04572 A69 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08747 0.00000 0.00000 0.00000 0.00000 2.08747 A71 2.10189 -0.00000 0.00000 -0.00000 -0.00000 2.10189 A72 2.07048 0.00000 0.00000 0.00000 0.00000 2.07048 A73 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A74 2.13573 -0.00000 0.00000 -0.00000 -0.00000 2.13573 A75 2.06327 0.00000 0.00000 0.00000 0.00000 2.06327 A76 2.10042 -0.00000 0.00000 -0.00000 -0.00000 2.10042 A77 2.11950 -0.00000 0.00000 -0.00000 -0.00000 2.11950 A78 2.08233 -0.00000 0.00000 -0.00000 -0.00000 2.08233 A79 2.11930 0.00000 0.00000 -0.00000 -0.00000 2.11929 A80 2.08156 0.00000 0.00000 0.00000 0.00000 2.08156 A81 2.08326 -0.00000 0.00000 -0.00000 -0.00000 2.08326 A82 2.05437 0.00000 0.00000 0.00000 0.00000 2.05437 A83 2.14550 0.00000 0.00000 0.00000 0.00000 2.14550 A84 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14206 -0.00000 0.00000 -0.00000 -0.00000 3.14206 D1 0.00074 -0.00000 0.00000 -0.00000 -0.00000 0.00074 D2 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D3 0.00746 0.00000 0.00000 0.00000 0.00000 0.00746 D4 -3.10984 0.00000 0.00000 -0.00000 -0.00000 -3.10984 D5 1.28385 0.00000 0.00000 -0.00000 -0.00000 1.28385 D6 -0.82652 -0.00000 0.00000 0.00000 0.00000 -0.82652 D7 -2.93370 0.00000 0.00000 0.00000 0.00000 -2.93370 D8 0.00848 -0.00000 0.00000 -0.00000 -0.00000 0.00848 D9 3.06138 -0.00000 0.00000 0.00000 0.00000 3.06138 D10 -0.01004 -0.00000 0.00000 0.00000 0.00000 -0.01004 D11 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D12 -3.05384 -0.00000 0.00000 -0.00001 -0.00001 -3.05385 D13 0.09595 -0.00000 0.00000 -0.00000 -0.00000 0.09595 D14 -1.55450 -0.00000 0.00000 -0.00003 -0.00003 -1.55453 D15 2.58924 -0.00000 0.00000 -0.00003 -0.00003 2.58921 D16 0.54035 -0.00000 0.00000 -0.00003 -0.00003 0.54032 D17 1.47965 -0.00000 0.00000 -0.00002 -0.00002 1.47963 D18 -0.65979 -0.00000 0.00000 -0.00002 -0.00002 -0.65982 D19 -2.70869 -0.00000 0.00000 -0.00002 -0.00002 -2.70871 D20 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00449 D21 3.12921 -0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D23 -3.13479 0.00000 0.00000 -0.00000 -0.00000 -3.13479 D24 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D25 3.13966 0.00000 0.00000 0.00000 0.00000 3.13966 D26 -0.00881 0.00000 0.00000 0.00000 0.00000 -0.00881 D27 3.13451 0.00000 0.00000 0.00001 0.00001 3.13451 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13811 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.415246D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995441 7.984300 6.706313 2 9 0 -2.014304 10.796742 2.824212 3 9 0 2.463721 9.476346 0.054264 4 8 0 1.049214 8.394200 4.507365 5 7 0 1.083040 11.160032 5.095515 6 7 0 2.108686 10.875574 5.924569 7 7 0 2.700881 12.490028 4.453941 8 7 0 -0.529429 7.361503 6.476603 9 7 0 3.814989 4.264237 11.912594 10 6 0 3.051103 11.699979 5.501689 11 6 0 1.454090 12.114982 4.224473 12 6 0 -0.144469 10.404113 5.144604 13 6 0 -0.084091 9.167665 4.204839 14 6 0 -1.387654 8.322022 4.372603 15 6 0 -1.376628 7.099757 3.447387 16 6 0 -1.519682 7.874242 5.800089 17 6 0 -2.201414 7.296720 8.061958 18 6 0 -0.888167 7.035723 7.764633 19 6 0 3.016089 4.736459 11.211060 20 6 0 0.111764 6.450627 8.664181 21 6 0 -0.089864 6.417288 10.052422 22 6 0 0.857262 5.852835 10.892009 23 6 0 2.034531 5.316024 10.349379 24 6 0 2.251863 5.351054 8.964600 25 6 0 1.295158 5.914816 8.134203 26 6 0 0.062854 9.644522 2.768856 27 6 0 1.203641 9.323506 2.033380 28 6 0 1.350558 9.800486 0.738760 29 6 0 0.394166 10.599680 0.128421 30 6 0 -0.749353 10.926287 0.851617 31 6 0 -0.894020 10.448223 2.145028 32 1 0 4.024359 11.736123 5.972295 33 1 0 0.792821 12.501724 3.462247 34 1 0 0.850014 7.941970 5.352324 35 1 0 -2.242499 8.956747 4.125403 36 1 0 -2.739547 7.104412 8.979627 37 1 0 -0.985692 6.851837 10.484653 38 1 0 0.697473 5.832384 11.965092 39 1 0 3.163836 4.934678 8.549075 40 1 0 1.454577 5.937079 7.061519 41 1 0 1.972600 8.706125 2.481032 42 1 0 0.543373 10.955650 -0.885236 43 1 0 -1.529830 11.547839 0.425533 44 1 0 -0.974922 11.057098 4.874116 45 1 0 -0.276432 10.078955 6.177750 46 1 0 -0.498372 6.482906 3.651088 47 1 0 -2.273730 6.494761 3.601390 48 1 0 -1.346476 7.412751 2.400484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893175 0.000000 3 F 8.733751 5.428514 0.000000 4 O 4.621972 4.241504 4.796038 0.000000 5 N 5.414236 3.858023 5.491383 2.827878 0.000000 6 N 5.917998 5.159213 6.045194 3.047649 1.349147 7 N 7.604134 5.268416 5.338135 4.416635 2.190415 8 N 2.553793 5.229310 7.394454 2.726990 4.351585 9 N 9.344848 12.619547 13.023517 8.918718 10.074130 10 C 7.198478 5.800265 5.913037 3.990541 2.080815 11 C 6.558992 3.965885 5.037102 3.753421 1.344738 12 C 4.052465 3.005771 5.794390 2.422953 1.442429 13 C 4.016676 2.878497 4.879949 1.405044 2.474879 14 C 2.853986 2.985707 5.900306 2.441658 3.831610 15 C 3.744806 3.802982 5.648870 2.946837 5.025150 16 C 1.735287 4.200179 7.172778 2.922451 4.250530 17 C 1.714940 6.302312 9.520368 4.940261 5.874743 18 C 2.541740 6.310404 8.754517 4.026003 5.293370 19 C 8.184114 11.505264 12.134485 7.885886 9.077382 20 C 3.979965 7.583806 9.424296 4.683525 5.988093 21 C 4.700463 8.667762 10.762982 5.996110 6.959903 22 C 6.075073 9.888248 11.539812 6.874523 7.862357 23 C 6.759603 10.151820 11.112239 6.676462 7.915860 24 C 6.290313 9.249867 9.821252 5.529380 7.076735 25 C 4.973014 7.936103 8.907045 4.400203 6.065551 26 C 5.254814 2.375976 3.627872 2.357674 2.958191 27 C 6.423555 3.626432 2.351183 2.647274 3.572680 28 C 7.602495 4.082149 1.346378 4.033712 4.571788 29 C 7.848459 3.620339 2.355936 4.946552 5.045847 30 C 6.926591 2.346917 3.614131 4.796957 4.628496 31 C 5.593944 1.355652 4.073115 3.684536 3.622266 32 H 7.993282 6.874469 6.524207 4.708074 3.122816 33 H 6.729191 3.345744 4.853779 4.246147 2.133525 34 H 4.077083 4.769213 5.746981 0.978850 3.236692 35 H 2.858963 2.265116 6.244410 3.361210 4.105459 36 H 2.451049 7.214458 10.600102 6.001616 6.793125 37 H 4.426897 8.677711 11.295110 6.499823 7.202986 38 H 6.776659 10.749617 12.580378 7.893308 8.701929 39 H 7.115663 9.692832 9.658091 5.724975 7.416996 40 H 4.911206 7.321490 7.914948 3.567277 5.593071 41 H 6.561666 4.514848 2.592999 2.248547 3.694387 42 H 8.887280 4.508544 2.599758 5.991414 6.008527 43 H 7.368516 2.559790 4.514131 5.766998 5.365279 44 H 4.108714 2.313051 6.128133 3.364916 2.072396 45 H 3.472746 3.844688 6.735626 2.717705 2.046491 46 H 4.221841 4.646607 5.538214 2.604089 5.144195 47 H 3.518542 4.379309 6.626869 3.933270 5.938440 48 H 4.646065 3.475189 4.927552 3.337892 5.216116 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428667 6.389667 0.000000 9 N 9.081723 11.159587 7.616891 0.000000 10 C 1.321598 1.358164 5.709032 9.847512 0.000000 11 C 2.203397 1.322046 5.621566 11.239006 2.086615 12 C 2.430500 3.595007 3.343634 9.958969 3.466765 13 C 3.268440 4.342375 2.936232 9.932569 4.233661 14 C 4.599306 5.839093 2.466974 10.019210 5.691045 15 C 5.704441 6.833320 3.156328 10.327284 6.707236 16 C 4.710472 6.397715 1.304290 8.879953 5.968030 17 C 5.996131 8.001296 2.305012 7.760184 7.316598 18 C 5.206862 7.320614 1.376171 6.856121 6.511071 19 C 8.152245 10.289599 6.471216 1.163350 9.004929 20 C 5.574346 7.804103 2.454857 5.389468 6.796821 21 C 6.461354 8.718338 3.724411 4.831537 7.647331 22 C 7.174220 9.428679 4.867731 3.509043 8.249702 23 C 7.105845 9.309487 5.075063 2.592283 8.080123 24 C 6.307345 8.456513 4.238822 3.509303 7.275945 25 C 5.491214 7.665103 2.858261 4.832205 6.594057 26 C 3.957202 4.230320 4.394356 11.253174 4.541246 27 C 4.285951 4.257665 5.157055 11.402377 4.592375 28 C 5.350065 4.781169 6.511976 12.711335 5.402354 29 C 6.050705 5.253997 7.185975 13.809656 6.094423 30 C 5.822869 5.227441 6.663072 13.695304 6.055183 31 C 4.846009 4.735332 5.331352 12.482860 5.328984 32 H 2.100625 2.150666 6.334716 9.547778 1.081667 33 H 3.230928 2.150416 6.103815 12.181874 3.146738 34 H 3.243108 4.991756 1.871847 8.084179 4.357721 35 H 5.084458 6.085148 3.317764 10.924887 6.118964 36 H 6.860059 8.892972 3.349007 7.722101 8.169879 37 H 6.823489 9.041544 4.066005 5.637484 8.039287 38 H 7.994573 10.235001 5.828122 3.490093 9.041229 39 H 6.579941 8.606264 4.881068 3.490952 7.420820 40 H 5.109720 7.161974 2.511451 5.648263 6.180047 41 H 4.072220 4.329052 4.902320 10.586743 4.387562 42 H 6.987851 5.959528 8.262292 14.807530 6.901852 43 H 6.627982 5.917323 7.425744 14.614053 6.839259 44 H 3.262675 3.967539 4.052636 10.891574 4.125049 45 H 2.527349 4.201093 2.745518 9.134501 3.762615 46 H 5.591154 6.853124 2.959127 9.580191 6.575816 47 H 6.617723 7.836889 3.472848 10.541530 7.685004 48 H 6.028969 6.810032 4.157516 11.270941 6.880153 11 12 13 14 15 11 C 0.000000 12 C 2.515771 0.000000 13 C 3.324615 1.554222 0.000000 14 C 4.741729 2.544915 1.562860 0.000000 15 C 5.811136 3.913761 2.553552 1.532997 0.000000 16 C 5.413849 2.953154 2.505731 1.501884 2.481028 17 C 7.162726 4.732639 4.781303 3.914689 4.691837 18 C 6.619499 4.331707 4.226564 3.661955 4.345263 19 C 10.280800 8.883317 8.850641 8.888965 9.227989 20 C 7.321050 5.299352 5.225552 4.916098 5.463664 21 C 8.295330 6.323324 6.462107 6.129650 6.763728 22 C 9.166610 7.399342 7.522798 7.323878 7.871943 23 C 9.169362 7.597787 7.555069 7.514600 7.902860 24 C 8.297949 6.772604 6.532880 6.569563 6.831072 25 C 7.331664 5.582473 5.284246 5.209774 5.523475 26 C 3.187088 2.502826 1.520208 2.534755 3.001390 27 C 3.557520 3.558767 2.529382 3.631769 3.688124 28 C 4.185427 4.691581 3.804259 4.784191 4.697674 29 C 4.494132 5.048808 4.347020 5.135727 5.138162 30 C 4.200513 4.366725 3.844402 4.425717 4.666243 31 C 3.551872 3.092123 2.557076 3.118733 3.625090 32 H 3.131246 4.454038 5.157543 6.595831 7.552597 33 H 1.080664 2.847597 3.526524 4.801367 5.821338 34 H 4.364743 2.663510 1.921354 2.472135 3.048942 35 H 4.863027 2.745063 2.170143 1.093044 2.158205 36 H 8.081082 5.685935 5.840125 4.953267 5.697653 37 H 8.534816 6.468574 6.753666 6.299220 7.052476 38 H 9.998034 8.254006 8.482716 8.257841 8.857733 39 H 8.554659 7.242239 6.880378 7.045075 7.164538 40 H 6.798184 5.117215 4.578733 4.582193 4.735978 41 H 3.863773 3.802598 2.722959 3.875162 3.838175 42 H 5.318137 6.093955 5.431341 6.189486 6.109495 43 H 4.863885 5.049452 4.694523 5.099557 5.379638 44 H 2.727866 1.090508 2.193506 2.811139 4.225810 45 H 3.309894 1.091115 2.181702 2.753213 4.188190 46 H 5.988418 4.210903 2.772400 2.166508 1.092399 47 H 6.772869 4.711506 3.507575 2.172276 1.092945 48 H 5.768976 4.233587 2.815855 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726416 6.610153 5.692775 0.000000 20 C 3.590448 2.535615 1.466761 4.226117 0.000000 21 C 4.716929 3.032160 2.500745 3.716796 1.403202 22 C 5.971900 4.410158 3.771767 2.451250 2.424116 23 C 6.314502 5.205639 4.263852 1.428932 2.797185 24 C 5.532192 4.942879 3.760028 2.451194 2.424734 25 C 4.148585 3.760438 2.481919 3.717147 1.402993 26 C 3.850544 6.217396 5.715598 10.202034 6.705089 27 C 4.868773 7.214292 6.515893 10.419010 7.308430 28 C 6.129091 8.515550 7.875195 11.751061 8.693013 29 C 6.577131 8.977059 8.523960 12.809244 9.494925 30 C 5.864791 8.201906 7.933823 12.641621 9.044845 31 C 4.514012 6.830176 6.574584 11.406408 7.713089 32 H 6.758711 7.926868 7.031297 8.800941 7.105710 33 H 5.676862 7.564050 7.156354 11.193139 8.008729 34 H 2.412579 4.131547 3.108342 7.020824 3.706416 35 H 2.121051 4.272452 4.332268 9.781110 5.694182 36 H 3.491442 1.081058 2.215522 6.611645 2.942264 37 H 4.824479 2.746881 2.727973 4.584403 2.163215 38 H 6.862376 5.077626 4.648240 2.673125 3.409001 39 H 6.175216 5.882384 4.631249 2.673440 3.409764 40 H 3.766964 4.026881 2.681387 4.593311 2.152999 41 H 4.889192 7.110243 6.236238 9.646788 6.839687 42 H 7.644923 10.048577 9.603924 13.824364 10.567539 43 H 6.510091 8.765730 8.639057 13.542078 9.826074 44 H 3.359280 5.080065 4.953188 9.799771 6.063420 45 H 2.559113 3.872548 3.486213 8.044699 4.415632 46 H 2.756284 4.797752 4.168789 8.517904 5.050190 47 H 2.702931 4.532663 4.420975 9.432968 5.596819 48 H 3.435156 5.726838 5.396878 10.189248 6.502773 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411228 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967979 8.999644 8.949175 7.849386 6.649528 27 C 8.626951 9.520548 9.268555 8.057353 6.989104 28 C 10.013248 10.904850 10.627427 9.395437 8.354285 29 C 10.780189 11.772928 11.622211 10.444001 9.319457 30 C 10.267464 11.363565 11.376842 10.291307 9.073639 31 C 8.911901 10.034653 10.110749 9.076578 7.823969 32 H 7.865384 8.297420 8.020969 7.270814 6.783067 33 H 9.012763 9.970619 10.030389 9.139845 8.091160 34 H 5.029806 5.920528 5.767948 4.661176 3.470786 35 H 6.797959 8.064103 8.383658 7.524502 6.151328 36 H 2.940043 4.261536 5.278861 5.290431 4.290539 37 H 1.085433 2.135515 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144949 1.084694 41 H 8.174257 8.951524 8.567818 7.305555 6.341031 42 H 11.858755 12.839033 12.658811 11.460789 10.359801 43 H 11.003320 12.152301 12.248384 11.207899 9.956661 44 H 7.008995 8.164331 8.485001 7.726780 6.498038 45 H 5.334388 6.431920 6.740070 6.042504 4.861857 46 H 6.414691 7.393624 7.255640 6.089194 4.861872 47 H 6.811100 7.960421 8.092335 7.110068 5.798249 48 H 7.818067 8.910432 8.888892 7.764422 6.488264 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507299 5.412229 6.187552 6.972853 7.047376 33 H 3.029397 3.508775 3.876227 3.858898 3.416971 34 H 3.192587 3.612351 4.998960 5.878808 5.632094 35 H 2.761866 4.048080 5.009123 5.062321 4.101981 36 H 7.271814 8.289961 9.586953 10.019027 9.199573 37 H 8.272368 9.073386 10.446771 11.099634 10.461950 38 H 9.975264 10.539593 11.924885 12.764242 12.310584 39 H 8.075250 8.096818 9.378971 10.520016 10.510152 40 H 5.840289 6.067374 7.410399 8.422123 8.265130 41 H 2.147221 1.082981 2.149436 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383489 2.165420 1.084906 44 H 2.739429 3.977595 4.907963 4.960369 4.030942 45 H 3.453173 4.465100 5.683947 6.108620 5.413808 46 H 3.330033 3.685489 4.786077 5.491232 5.257724 47 H 4.009206 4.748954 5.679607 6.002461 5.433544 48 H 2.665091 3.207623 3.966939 4.283529 3.885934 31 32 33 34 35 31 C 0.000000 32 H 6.363734 0.000000 33 H 2.966035 4.162851 0.000000 34 H 4.428285 4.985622 4.936296 0.000000 35 H 2.822194 7.099962 4.713789 3.478325 0.000000 36 H 7.829354 8.731965 8.488232 5.171439 5.219357 37 H 9.082497 8.325758 9.186867 5.558688 6.815444 38 H 10.966881 9.046320 10.806829 6.942789 8.936767 39 H 9.374284 7.323931 9.421132 4.961532 8.060669 40 H 7.073769 6.435767 7.515799 2.703041 5.604243 41 H 3.371248 5.057621 4.094048 3.176232 4.531426 42 H 3.392061 7.729951 4.620950 6.934223 6.071507 43 H 2.137773 7.851818 3.940335 6.552803 4.572821 44 H 2.797355 5.163322 2.684257 3.641854 2.564916 45 H 4.096415 4.613591 3.793028 2.552825 3.055634 46 H 4.260105 7.310225 6.158653 2.615572 3.063796 47 H 4.433334 8.529888 6.745865 3.862378 2.517328 48 H 3.079622 7.765002 5.621528 3.717257 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324845 0.000000 38 H 4.726961 2.462525 0.000000 39 H 6.304209 4.963924 4.307899 0.000000 40 H 4.757361 4.302272 4.962781 2.477741 0.000000 41 H 8.185447 8.732000 9.991583 7.243204 5.377436 42 H 11.087160 12.184158 13.834830 11.494571 9.442841 43 H 9.714936 11.114604 13.068616 11.478517 9.188233 44 H 5.965974 7.011595 8.965293 8.253404 6.074684 45 H 4.771306 5.428329 7.243976 6.627384 4.575213 46 H 5.813989 6.860846 8.424719 6.308649 3.967742 47 H 5.432687 7.011837 8.900466 7.515356 5.117008 48 H 6.732076 8.111633 9.907422 8.018038 5.634603 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465625 5.956983 4.509838 0.000000 45 H 4.539662 7.164247 6.067671 1.773165 0.000000 46 H 3.523838 6.455146 6.092755 4.758796 4.400551 47 H 4.916976 6.925707 6.014404 4.911380 4.844923 48 H 3.563084 5.188412 4.586176 4.420201 4.745670 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327057 0.0737501 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8659447114 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8115382694 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= -0.000023 -0.000003 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3324. Iteration 1 A*A^-1 deviation from orthogonality is 3.91D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3324. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2418 616. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000223 -0.000003044 -0.000001850 2 9 -0.000000446 -0.000001604 -0.000001017 3 9 0.000002234 0.000002612 0.000001221 4 8 0.000000642 0.000000845 0.000000136 5 7 -0.000002127 0.000001017 0.000000704 6 7 -0.000001973 0.000001220 0.000001258 7 7 -0.000002914 0.000002088 0.000001662 8 7 0.000000285 -0.000000896 -0.000000647 9 7 0.000000077 0.000001984 0.000001184 10 6 -0.000002783 0.000002325 0.000002228 11 6 -0.000002483 0.000001084 0.000001243 12 6 -0.000001443 -0.000000495 -0.000000026 13 6 0.000000188 -0.000000078 -0.000000188 14 6 0.000000750 -0.000001300 -0.000000930 15 6 0.000002285 -0.000001016 -0.000001024 16 6 0.000000356 -0.000001735 -0.000001156 17 6 -0.000000437 -0.000002507 -0.000001657 18 6 0.000000095 -0.000001406 -0.000000774 19 6 0.000000181 0.000001401 0.000000923 20 6 0.000000030 -0.000000665 -0.000000381 21 6 -0.000000713 -0.000001011 -0.000000674 22 6 -0.000000485 -0.000000470 -0.000000164 23 6 -0.000000059 0.000000742 0.000000489 24 6 0.000000754 0.000001100 0.000000573 25 6 0.000000751 0.000000377 0.000000126 26 6 0.000000524 0.000000173 0.000000079 27 6 0.000001273 0.000001235 0.000000542 28 6 0.000001224 0.000001617 0.000000928 29 6 0.000001203 0.000000861 0.000000275 30 6 0.000000530 -0.000000246 -0.000000215 31 6 0.000000002 -0.000000484 -0.000000319 32 1 -0.000002956 0.000003073 0.000002473 33 1 -0.000002252 0.000000701 0.000000907 34 1 0.000000625 0.000000327 0.000000340 35 1 0.000000332 -0.000001989 -0.000001333 36 1 -0.000000643 -0.000003158 -0.000001849 37 1 -0.000001300 -0.000001862 -0.000000963 38 1 -0.000001224 -0.000000671 -0.000000217 39 1 0.000001371 0.000001920 0.000000999 40 1 0.000001318 0.000000716 0.000000195 41 1 0.000001446 0.000001839 0.000000926 42 1 0.000001350 0.000001139 0.000000513 43 1 0.000000129 -0.000000816 -0.000000543 44 1 -0.000001848 -0.000001028 -0.000000366 45 1 -0.000001700 -0.000000546 -0.000000044 46 1 0.000002726 -0.000000441 -0.000000763 47 1 0.000002719 -0.000001963 -0.000001735 48 1 0.000002604 -0.000000963 -0.000001091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003158 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 0.000000054 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= -3.64D-11 DEPred=-1.42D-11 R= 2.57D+00 Trust test= 2.57D+00 RLast= 8.97D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-4.01122666D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.39759521D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002438 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 0.00000 0.00000 0.00000 0.00000 3.27922 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R4 2.54428 0.00000 0.00000 0.00000 0.00000 2.54429 R5 2.65515 0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.84976 0.00000 0.00000 0.00000 0.00000 1.84976 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54119 -0.00000 0.00000 -0.00000 -0.00000 2.54119 R9 2.72580 0.00000 0.00000 0.00000 0.00000 2.72580 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49830 -0.00000 0.00000 -0.00000 -0.00000 2.49830 R13 2.46475 -0.00000 0.00000 -0.00000 -0.00000 2.46475 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06555 0.00000 0.00000 -0.00000 -0.00000 2.06555 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70029 0.00000 0.00000 0.00000 0.00000 2.70029 R33 2.65167 -0.00000 0.00000 -0.00000 -0.00000 2.65167 R34 2.65127 -0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65140 -0.00000 0.00000 -0.00000 -0.00000 2.65140 R38 2.05055 -0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64971 -0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 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 1.56443 0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85047 0.00000 0.00000 0.00000 0.00000 1.85047 A3 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11243 0.00000 0.00000 0.00000 0.00000 2.11244 A5 2.25108 -0.00000 0.00000 -0.00000 -0.00000 2.25108 A6 1.78642 -0.00000 0.00000 -0.00000 -0.00000 1.78642 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96125 0.00000 0.00000 0.00000 0.00000 1.96125 A9 2.01067 -0.00000 0.00000 0.00000 0.00000 2.01067 A10 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15103 -0.00000 0.00000 -0.00000 -0.00000 2.15103 A12 1.92756 0.00000 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 1.94258 -0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90267 -0.00000 0.00000 -0.00000 -0.00000 1.90267 A17 1.86640 -0.00000 0.00000 0.00000 0.00000 1.86640 A18 1.93475 0.00000 0.00000 -0.00000 -0.00000 1.93474 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89779 -0.00000 0.00000 -0.00000 -0.00000 1.89779 A21 1.91674 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.393954D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995441 7.984301 6.706316 2 9 0 -2.014302 10.796733 2.824210 3 9 0 2.463745 9.476363 0.054285 4 8 0 1.049216 8.394194 4.507369 5 7 0 1.083032 11.160040 5.095507 6 7 0 2.108702 10.875576 5.924530 7 7 0 2.700845 12.490061 4.453914 8 7 0 -0.529432 7.361494 6.476604 9 7 0 3.814983 4.264221 11.912592 10 6 0 3.051101 11.699998 5.501641 11 6 0 1.454051 12.115008 4.224472 12 6 0 -0.144468 10.404107 5.144609 13 6 0 -0.084089 9.167660 4.204844 14 6 0 -1.387652 8.322017 4.372606 15 6 0 -1.376624 7.099754 3.447388 16 6 0 -1.519683 7.874236 5.800091 17 6 0 -2.201415 7.296722 8.061962 18 6 0 -0.888169 7.035720 7.764636 19 6 0 3.016084 4.736446 11.211060 20 6 0 0.111761 6.450621 8.664184 21 6 0 -0.089854 6.417308 10.052426 22 6 0 0.857271 5.852852 10.892013 23 6 0 2.034525 5.316014 10.349380 24 6 0 2.251844 5.351019 8.964598 25 6 0 1.295141 5.914784 8.134202 26 6 0 0.062860 9.644520 2.768862 27 6 0 1.203653 9.323511 2.033392 28 6 0 1.350576 9.800496 0.738775 29 6 0 0.394185 10.599688 0.128432 30 6 0 -0.749340 10.926287 0.851622 31 6 0 -0.894014 10.448220 2.145031 32 1 0 4.024368 11.736143 5.972222 33 1 0 0.792759 12.501758 3.462269 34 1 0 0.850017 7.941962 5.352327 35 1 0 -2.242497 8.956742 4.125404 36 1 0 -2.739546 7.104417 8.979632 37 1 0 -0.985671 6.851879 10.484659 38 1 0 0.697493 5.832421 11.965098 39 1 0 3.163806 4.934620 8.549072 40 1 0 1.454549 5.937029 7.061515 41 1 0 1.972611 8.706132 2.481047 42 1 0 0.543396 10.955662 -0.885223 43 1 0 -1.529818 11.547838 0.425536 44 1 0 -0.974930 11.057084 4.874126 45 1 0 -0.276420 10.078951 6.177757 46 1 0 -0.498368 6.482902 3.651090 47 1 0 -2.273726 6.494757 3.601388 48 1 0 -1.346469 7.412748 2.400485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893175 0.000000 3 F 8.733755 5.428514 0.000000 4 O 4.621972 4.241505 4.796034 0.000000 5 N 5.414237 3.858013 5.491362 2.827889 0.000000 6 N 5.918018 5.159202 6.045133 3.047641 1.349147 7 N 7.604135 5.268388 5.338102 4.416658 2.190415 8 N 2.553793 5.229311 7.394455 2.726992 4.351600 9 N 9.344848 12.619547 13.023506 8.918715 10.074151 10 C 7.198494 5.800244 5.912971 3.990547 2.080816 11 C 6.558984 3.965861 5.037101 3.753449 1.344738 12 C 4.052460 3.005776 5.794384 2.422954 1.442429 13 C 4.016675 2.878499 4.879948 1.405044 2.474880 14 C 2.853987 2.985706 5.900311 2.441659 3.831611 15 C 3.744810 3.802978 5.648881 2.946835 5.025150 16 C 1.735287 4.200180 7.172782 2.922452 4.250538 17 C 1.714940 6.302312 9.520370 4.940261 5.874749 18 C 2.541740 6.310405 8.754518 4.026003 5.293383 19 C 8.184113 11.505265 12.134476 7.885883 9.077402 20 C 3.979965 7.583807 9.424293 4.683525 5.988109 21 C 4.700464 8.667755 10.762970 5.996100 6.959901 22 C 6.075074 9.888243 11.539799 6.874514 7.862360 23 C 6.759603 10.151821 11.112233 6.676460 7.915880 24 C 6.290311 9.249874 9.821255 5.529387 7.076773 25 C 4.973012 7.936111 8.907050 4.400213 6.065589 26 C 5.254814 2.375976 3.627872 2.357672 2.958180 27 C 6.423557 3.626433 2.351183 2.647271 3.572665 28 C 7.602498 4.082148 1.346378 4.033709 4.571767 29 C 7.848463 3.620339 2.355936 4.946550 5.045824 30 C 6.926593 2.346916 3.614131 4.796956 4.628476 31 C 5.593944 1.355652 4.073115 3.684535 3.622252 32 H 7.993306 6.874447 6.524120 4.708074 3.122816 33 H 6.729169 3.345717 4.853820 4.246185 2.133525 34 H 4.077085 4.769216 5.746978 0.978850 3.236708 35 H 2.858964 2.265115 6.244416 3.361210 4.105456 36 H 2.451050 7.214458 10.600104 6.001615 6.793130 37 H 4.426899 8.677698 11.295092 6.499807 7.202968 38 H 6.776661 10.749607 12.580359 7.893295 8.701922 39 H 7.115661 9.692844 9.658101 5.724989 7.417046 40 H 4.911202 7.321504 7.914963 3.567299 5.593126 41 H 6.561668 4.514848 2.592999 2.248543 3.694377 42 H 8.887284 4.508544 2.599758 5.991412 6.008503 43 H 7.368517 2.559789 4.514131 5.766997 5.365259 44 H 4.108696 2.313058 6.128135 3.364916 2.072394 45 H 3.472752 3.844701 6.735616 2.717703 2.046492 46 H 4.221845 4.646604 5.538224 2.604086 5.144199 47 H 3.518550 4.379305 6.626881 3.933269 5.938442 48 H 4.646069 3.475183 4.927565 3.337888 5.216111 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428692 6.389692 0.000000 9 N 9.081756 11.159643 7.616889 0.000000 10 C 1.321598 1.358164 5.709062 9.847568 0.000000 11 C 2.203397 1.322046 5.621583 11.239041 2.086615 12 C 2.430501 3.595007 3.343636 9.958968 3.466766 13 C 3.268429 4.342378 2.936233 9.932565 4.233655 14 C 4.599307 5.839094 2.466973 10.019208 5.691046 15 C 5.704434 6.833320 3.156326 10.327280 6.707231 16 C 4.710489 6.397726 1.304289 8.879951 5.968048 17 C 5.996159 8.001308 2.305012 7.760184 7.316625 18 C 5.206892 7.320638 1.376171 6.856120 6.511105 19 C 8.152279 10.289652 6.471215 1.163350 9.004985 20 C 5.574379 7.804137 2.454857 5.389467 6.796863 21 C 6.461372 8.718353 3.724408 4.831537 7.647356 22 C 7.174241 9.428703 4.867729 3.509044 8.249735 23 C 7.105880 9.309536 5.075062 2.592283 8.080177 24 C 6.307395 8.456583 4.238823 3.509302 7.276017 25 C 5.491265 7.665168 2.858263 4.832204 6.594125 26 C 3.957172 4.230304 4.394356 11.253170 4.541217 27 C 4.285904 4.257646 5.157056 11.402370 4.592331 28 C 5.350010 4.781135 6.511977 12.711327 5.402295 29 C 6.050656 5.253950 7.185977 13.809650 6.094363 30 C 5.822832 5.227396 6.663073 13.695299 6.055134 31 C 4.845982 4.735300 5.331353 12.482857 5.328950 32 H 2.100625 2.150666 6.334750 9.547851 1.081667 33 H 3.230929 2.150416 6.103828 12.181904 3.146738 34 H 3.243115 4.991785 1.871850 8.084174 4.357740 35 H 5.084458 6.085137 3.317763 10.924886 6.118959 36 H 6.860088 8.892983 3.349006 7.722099 8.169907 37 H 6.823494 9.041537 4.066001 5.637485 8.039295 38 H 7.994585 10.235012 5.828119 3.490094 9.041250 39 H 6.580001 8.606354 4.881070 3.490951 7.420908 40 H 5.109785 7.162058 2.511455 5.648263 6.180130 41 H 4.072172 4.329047 4.902321 10.586735 4.387524 42 H 6.987798 5.959476 8.262294 14.807523 6.901786 43 H 6.627948 5.917274 7.425744 14.614049 6.839211 44 H 3.262680 3.967534 4.052628 10.891568 4.125050 45 H 2.527360 4.201095 2.745523 9.134495 3.762622 46 H 5.591147 6.853134 2.959125 9.580185 6.575816 47 H 6.617722 7.836890 3.472847 10.541527 7.685004 48 H 6.028953 6.810024 4.157514 11.270935 6.880138 11 12 13 14 15 11 C 0.000000 12 C 2.515770 0.000000 13 C 3.324623 1.554222 0.000000 14 C 4.741729 2.544915 1.562861 0.000000 15 C 5.811141 3.913760 2.553551 1.532996 0.000000 16 C 5.413854 2.953154 2.505731 1.501884 2.481028 17 C 7.162726 4.732634 4.781301 3.914689 4.691840 18 C 6.619511 4.331704 4.226563 3.661955 4.345264 19 C 10.280833 8.883315 8.850638 8.888963 9.227985 20 C 7.321069 5.299350 5.225550 4.916097 5.463664 21 C 8.295329 6.323308 6.462096 6.129646 6.763730 22 C 9.166616 7.399328 7.522788 7.323874 7.871944 23 C 9.169393 7.597785 7.555066 7.514598 7.902858 24 C 8.298001 6.772616 6.532885 6.569563 6.831066 25 C 7.331713 5.582487 5.284253 5.209775 5.523469 26 C 3.187087 2.502824 1.520208 2.534757 3.001391 27 C 3.557525 3.558762 2.529381 3.631773 3.688131 28 C 4.185422 4.691575 3.804258 4.784195 4.697682 29 C 4.494113 5.048805 4.347020 5.135731 5.138168 30 C 4.200488 4.366724 3.844402 4.425719 4.666246 31 C 3.551853 3.092124 2.557076 3.118734 3.625089 32 H 3.131246 4.454039 5.157534 6.595832 7.552590 33 H 1.080664 2.847595 3.526540 4.801368 5.821348 34 H 4.364771 2.663514 1.921355 2.472137 3.048941 35 H 4.863016 2.745063 2.170144 1.093044 2.158205 36 H 8.081079 5.685929 5.840123 4.953268 5.697658 37 H 8.534794 6.468546 6.753649 6.299214 7.052480 38 H 9.998028 8.253985 8.482702 8.257836 8.857735 39 H 8.554729 7.242260 6.880389 7.045076 7.164530 40 H 6.798253 5.117243 4.578751 4.582196 4.735968 41 H 3.863789 3.802592 2.722958 3.875166 3.838183 42 H 5.318115 6.093951 5.431341 6.189490 6.109502 43 H 4.863853 5.049452 4.694523 5.099558 5.379639 44 H 2.727856 1.090508 2.193505 2.811130 4.225802 45 H 3.309892 1.091115 2.181703 2.753220 4.188195 46 H 5.988432 4.210901 2.772399 2.166508 1.092399 47 H 6.772871 4.711506 3.507575 2.172276 1.092945 48 H 5.768976 4.233586 2.815853 2.172032 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726415 6.610153 5.692775 0.000000 20 C 3.590448 2.535615 1.466760 4.226117 0.000000 21 C 4.716927 3.032162 2.500745 3.716797 1.403202 22 C 5.971899 4.410160 3.771767 2.451250 2.424116 23 C 6.314501 5.205639 4.263852 1.428933 2.797185 24 C 5.532192 4.942877 3.760028 2.451194 2.424733 25 C 4.148585 3.760435 2.481918 3.717147 1.402993 26 C 3.850545 6.217395 5.715597 10.202030 6.705087 27 C 4.868775 7.214292 6.515893 10.419004 7.308428 28 C 6.129093 8.515550 7.875195 11.751054 8.693010 29 C 6.577134 8.977061 8.523961 12.809239 9.494924 30 C 5.864793 8.201906 7.933823 12.641618 9.044844 31 C 4.514013 6.830176 6.574583 11.406406 7.713088 32 H 6.758732 7.926907 7.031341 8.801012 7.105765 33 H 5.676861 7.564036 7.156357 11.193167 8.008740 34 H 2.412583 4.131548 3.108343 7.020821 3.706415 35 H 2.121051 4.272452 4.332268 9.781109 5.694181 36 H 3.491443 1.081058 2.215521 6.611643 2.942262 37 H 4.824475 2.746886 2.727972 4.584403 2.163214 38 H 6.862374 5.077629 4.648240 2.673125 3.409001 39 H 6.175217 5.882381 4.631248 2.673439 3.409764 40 H 3.766964 4.026877 2.681386 4.593311 2.152999 41 H 4.889194 7.110242 6.236237 9.646780 6.839684 42 H 7.644926 10.048579 9.603925 13.824358 10.567538 43 H 6.510092 8.765731 8.639058 13.542076 9.826073 44 H 3.359270 5.080048 4.953175 9.799765 6.063409 45 H 2.559121 3.872548 3.486212 8.044692 4.415629 46 H 2.756283 4.797756 4.168790 8.517900 5.050189 47 H 2.702931 4.532670 4.420977 9.432966 5.596820 48 H 3.435155 5.726841 5.396879 10.189243 6.502772 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411227 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967969 8.999634 8.949172 7.849391 6.649535 27 C 8.626939 9.520537 9.268550 8.057357 6.989111 28 C 10.013236 10.904838 10.627422 9.395440 8.354291 29 C 10.780179 11.772917 11.622207 10.444005 9.319463 30 C 10.267454 11.363556 11.376839 10.291312 9.073645 31 C 8.911892 10.034645 10.110747 9.076583 7.823976 32 H 7.865424 8.297468 8.021038 7.270899 6.783146 33 H 9.012752 9.970617 10.030413 9.139891 8.091203 34 H 5.029797 5.920520 5.767946 4.661181 3.470794 35 H 6.797955 8.064100 8.383657 7.524503 6.151330 36 H 2.940046 4.261538 5.278859 5.290426 4.290533 37 H 1.085433 2.135516 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144950 1.084695 41 H 8.174244 8.951511 8.567812 7.305559 6.341037 42 H 11.858745 12.839022 12.658807 11.460793 10.359807 43 H 11.003311 12.152293 12.248382 11.207904 9.956667 44 H 7.008971 8.164310 8.484993 7.726786 6.498044 45 H 5.334369 6.431904 6.740065 6.042511 4.861869 46 H 6.414693 7.393625 7.255636 6.089186 4.861864 47 H 6.811108 7.960427 8.092333 7.110059 5.798239 48 H 7.818068 8.910432 8.888888 7.764416 6.488259 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789203 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507264 5.412173 6.187477 6.972779 7.047319 33 H 3.029418 3.508814 3.876261 3.858912 3.416966 34 H 3.192587 3.612349 4.998957 5.878807 5.632094 35 H 2.761868 4.048084 5.009127 5.062326 4.101984 36 H 7.271813 8.289961 9.586954 10.019029 9.199575 37 H 8.272351 9.073368 10.446753 11.099618 10.461934 38 H 9.975249 10.539577 11.924867 12.764227 12.310570 39 H 8.075261 8.096829 9.378981 10.520027 10.510162 40 H 5.840305 6.067391 7.410414 8.422138 8.265144 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383488 2.165421 1.084906 44 H 2.739431 3.977596 4.907965 4.960373 4.030948 45 H 3.453173 4.465094 5.683940 6.108618 5.413810 46 H 3.330034 3.685496 4.786084 5.491238 5.257726 47 H 4.009207 4.748961 5.679616 6.002469 5.433547 48 H 2.665092 3.207631 3.966948 4.283537 3.885936 31 32 33 34 35 31 C 0.000000 32 H 6.363695 0.000000 33 H 2.966030 4.162851 0.000000 34 H 4.428286 4.985638 4.936328 0.000000 35 H 2.822196 7.099959 4.713774 3.478328 0.000000 36 H 7.829354 8.732007 8.488213 5.171440 5.219359 37 H 9.082481 8.325780 9.186833 5.558675 6.815438 38 H 10.966868 9.046358 10.806813 6.942778 8.936763 39 H 9.374295 7.324031 9.421199 4.961542 8.060671 40 H 7.073783 6.435858 7.515864 2.703062 5.604246 41 H 3.371248 5.057567 4.094096 3.176228 4.531430 42 H 3.392062 7.729869 4.620961 6.934222 6.071512 43 H 2.137773 7.851762 3.940314 6.552803 4.572823 44 H 2.797360 5.163324 2.684240 3.641853 2.564907 45 H 4.096420 4.613601 3.793021 2.552825 3.055644 46 H 4.260105 7.310222 6.158675 2.615569 3.063796 47 H 4.433334 8.529888 6.745869 3.862378 2.517328 48 H 3.079620 7.764982 5.621539 3.717255 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324857 0.000000 38 H 4.726966 2.462526 0.000000 39 H 6.304203 4.963924 4.307898 0.000000 40 H 4.757353 4.302272 4.962781 2.477742 0.000000 41 H 8.185447 8.731981 9.991565 7.243215 5.377454 42 H 11.087162 12.184141 13.834814 11.494581 9.442856 43 H 9.714937 11.114589 13.068603 11.478527 9.188246 44 H 5.965956 7.011558 8.965265 8.253419 6.074703 45 H 4.771305 5.428300 7.243952 6.627400 4.575238 46 H 5.813994 6.860851 8.424721 6.308638 3.967728 47 H 5.432696 7.011850 8.900476 7.515342 5.116989 48 H 6.732081 8.111635 9.907423 8.018030 5.634594 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523287 0.000000 44 H 4.465625 5.956987 4.509844 0.000000 45 H 4.539652 7.164244 6.067675 1.773165 0.000000 46 H 3.523846 6.455152 6.092755 4.758789 4.400553 47 H 4.916984 6.925715 6.014405 4.911371 4.844931 48 H 3.563092 5.188420 4.586176 4.420195 4.745674 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327059 0.0737500 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8660670775 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8116605863 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= 0.000023 0.000003 -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 1119. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 2391 71. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1106. Iteration 1 A^-1*A deviation from orthogonality is 1.59D-15 for 3305 1961. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000207 -0.000002986 -0.000001912 2 9 -0.000000549 -0.000001587 -0.000000823 3 9 0.000001997 0.000002645 0.000001367 4 8 0.000000611 0.000000648 0.000000610 5 7 -0.000001951 0.000000367 0.000000900 6 7 -0.000002516 0.000001651 0.000001381 7 7 -0.000002730 0.000002224 0.000002091 8 7 0.000000588 -0.000000879 -0.000000641 9 7 0.000000178 0.000001962 0.000001283 10 6 -0.000002656 0.000002276 0.000001680 11 6 -0.000002282 0.000001203 0.000001066 12 6 -0.000001411 -0.000000229 0.000000070 13 6 0.000000078 -0.000000254 -0.000000072 14 6 0.000000772 -0.000001290 -0.000000994 15 6 0.000002307 -0.000001274 -0.000001258 16 6 0.000000377 -0.000001515 -0.000001046 17 6 -0.000000294 -0.000002588 -0.000001460 18 6 -0.000000060 -0.000001372 -0.000000996 19 6 0.000000028 0.000001404 0.000000824 20 6 0.000000025 -0.000000686 -0.000000489 21 6 -0.000000676 -0.000001105 -0.000000427 22 6 -0.000000850 -0.000000295 -0.000000084 23 6 0.000000218 0.000000657 0.000000374 24 6 0.000000842 0.000001089 0.000000537 25 6 0.000000788 0.000000440 0.000000120 26 6 0.000000470 0.000000189 -0.000000039 27 6 0.000001080 0.000001283 0.000000634 28 6 0.000001707 0.000001542 0.000000564 29 6 0.000001039 0.000000862 0.000000417 30 6 0.000000376 -0.000000194 -0.000000226 31 6 0.000000303 -0.000000596 -0.000000417 32 1 -0.000003050 0.000003034 0.000002491 33 1 -0.000002339 0.000000685 0.000000799 34 1 0.000000480 0.000000579 0.000000043 35 1 0.000000376 -0.000001975 -0.000001324 36 1 -0.000000752 -0.000003129 -0.000001905 37 1 -0.000001294 -0.000001906 -0.000000972 38 1 -0.000001240 -0.000000689 -0.000000209 39 1 0.000001381 0.000001944 0.000000968 40 1 0.000001341 0.000000698 0.000000229 41 1 0.000001462 0.000001849 0.000000898 42 1 0.000001381 0.000001145 0.000000452 43 1 0.000000179 -0.000000818 -0.000000553 44 1 -0.000001824 -0.000001014 -0.000000285 45 1 -0.000001716 -0.000000710 -0.000000144 46 1 0.000002693 -0.000000423 -0.000000758 47 1 0.000002733 -0.000001899 -0.000001701 48 1 0.000002589 -0.000000961 -0.000001064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003129 RMS 0.000001348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000233 RMS 0.000000055 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= 4.27D-11 DEPred=-1.39D-11 R=-3.07D+00 Trust test=-3.07D+00 RLast= 8.89D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-4.13443936D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.39759562D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002423 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 -0.00000 0.00000 -0.00000 -0.00000 3.27922 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R4 2.54429 -0.00000 0.00000 -0.00000 -0.00000 2.54428 R5 2.65515 -0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.84976 -0.00000 0.00000 -0.00000 -0.00000 1.84976 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54119 0.00000 0.00000 0.00000 0.00000 2.54119 R9 2.72580 -0.00000 0.00000 -0.00000 -0.00000 2.72580 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49830 0.00000 0.00000 0.00000 0.00000 2.49830 R13 2.46475 0.00000 0.00000 0.00000 0.00000 2.46475 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 -0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06555 -0.00000 0.00000 0.00000 0.00000 2.06555 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70029 -0.00000 0.00000 -0.00000 -0.00000 2.70029 R33 2.65167 0.00000 0.00000 0.00000 0.00000 2.65167 R34 2.65127 0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65140 0.00000 0.00000 0.00000 0.00000 2.65140 R38 2.05055 0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64971 0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 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 1.56443 -0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85047 -0.00000 0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.03241 D103 0.00100 -0.00000 0.00000 0.00000 0.00000 0.00100 D104 3.13693 -0.00000 0.00000 0.00000 0.00000 3.13693 D105 -0.02773 0.00000 0.00000 0.00000 0.00000 -0.02773 D106 3.10240 0.00000 0.00000 0.00000 0.00000 3.10241 D107 -3.13141 0.00000 0.00000 -0.00000 -0.00000 -3.13141 D108 -0.00128 0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.13922 0.00000 0.00000 0.00000 0.00000 3.13922 D110 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D111 0.00334 0.00000 0.00000 0.00000 0.00000 0.00334 D112 -3.13584 -0.00000 0.00000 -0.00000 -0.00000 -3.13584 D113 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D114 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D115 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 D116 3.14016 0.00000 0.00000 -0.00000 -0.00000 3.14016 D117 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D120 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D121 3.13079 -0.00000 0.00000 0.00000 0.00000 3.13079 D122 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.382600D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995441 7.984301 6.706313 2 9 0 -2.014304 10.796742 2.824213 3 9 0 2.463721 9.476346 0.054264 4 8 0 1.049214 8.394200 4.507365 5 7 0 1.083040 11.160032 5.095515 6 7 0 2.108686 10.875574 5.924569 7 7 0 2.700881 12.490028 4.453941 8 7 0 -0.529429 7.361503 6.476603 9 7 0 3.814988 4.264236 11.912594 10 6 0 3.051103 11.699979 5.501690 11 6 0 1.454090 12.114982 4.224473 12 6 0 -0.144469 10.404112 5.144603 13 6 0 -0.084091 9.167665 4.204839 14 6 0 -1.387654 8.322022 4.372603 15 6 0 -1.376628 7.099757 3.447387 16 6 0 -1.519681 7.874242 5.800089 17 6 0 -2.201414 7.296721 8.061958 18 6 0 -0.888167 7.035723 7.764633 19 6 0 3.016089 4.736459 11.211060 20 6 0 0.111764 6.450627 8.664181 21 6 0 -0.089864 6.417289 10.052422 22 6 0 0.857262 5.852835 10.892009 23 6 0 2.034530 5.316024 10.349379 24 6 0 2.251862 5.351054 8.964600 25 6 0 1.295157 5.914816 8.134203 26 6 0 0.062854 9.644522 2.768856 27 6 0 1.203641 9.323506 2.033380 28 6 0 1.350558 9.800487 0.738760 29 6 0 0.394166 10.599680 0.128421 30 6 0 -0.749353 10.926287 0.851617 31 6 0 -0.894020 10.448223 2.145028 32 1 0 4.024359 11.736123 5.972296 33 1 0 0.792821 12.501724 3.462247 34 1 0 0.850015 7.941970 5.352324 35 1 0 -2.242499 8.956747 4.125403 36 1 0 -2.739547 7.104413 8.979627 37 1 0 -0.985692 6.851838 10.484653 38 1 0 0.697473 5.832385 11.965092 39 1 0 3.163835 4.934677 8.549075 40 1 0 1.454576 5.937079 7.061519 41 1 0 1.972600 8.706125 2.481031 42 1 0 0.543372 10.955651 -0.885236 43 1 0 -1.529831 11.547840 0.425533 44 1 0 -0.974922 11.057098 4.874115 45 1 0 -0.276432 10.078955 6.177749 46 1 0 -0.498371 6.482905 3.651088 47 1 0 -2.273730 6.494761 3.601390 48 1 0 -1.346475 7.412750 2.400484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893174 0.000000 3 F 8.733751 5.428514 0.000000 4 O 4.621972 4.241504 4.796038 0.000000 5 N 5.414236 3.858022 5.491384 2.827878 0.000000 6 N 5.917997 5.159212 6.045195 3.047649 1.349147 7 N 7.604133 5.268416 5.338135 4.416636 2.190415 8 N 2.553793 5.229309 7.394454 2.726991 4.351585 9 N 9.344848 12.619546 13.023518 8.918718 10.074130 10 C 7.198478 5.800265 5.913037 3.990541 2.080815 11 C 6.558992 3.965884 5.037102 3.753421 1.344738 12 C 4.052464 3.005770 5.794390 2.422953 1.442429 13 C 4.016675 2.878497 4.879949 1.405044 2.474879 14 C 2.853986 2.985706 5.900306 2.441658 3.831610 15 C 3.744806 3.802982 5.648871 2.946837 5.025150 16 C 1.735287 4.200178 7.172778 2.922451 4.250530 17 C 1.714940 6.302312 9.520369 4.940261 5.874743 18 C 2.541740 6.310404 8.754518 4.026003 5.293370 19 C 8.184114 11.505264 12.134486 7.885886 9.077382 20 C 3.979965 7.583806 9.424296 4.683525 5.988093 21 C 4.700463 8.667761 10.762983 5.996110 6.959902 22 C 6.075073 9.888248 11.539813 6.874523 7.862357 23 C 6.759603 10.151820 11.112240 6.676462 7.915860 24 C 6.290313 9.249867 9.821253 5.529380 7.076736 25 C 4.973014 7.936103 8.907046 4.400203 6.065551 26 C 5.254814 2.375976 3.627872 2.357674 2.958191 27 C 6.423555 3.626432 2.351183 2.647274 3.572680 28 C 7.602495 4.082149 1.346378 4.033712 4.571788 29 C 7.848459 3.620339 2.355936 4.946553 5.045847 30 C 6.926591 2.346917 3.614131 4.796958 4.628496 31 C 5.593943 1.355652 4.073115 3.684536 3.622266 32 H 7.993281 6.874468 6.524208 4.708074 3.122816 33 H 6.729190 3.345744 4.853779 4.246147 2.133525 34 H 4.077083 4.769212 5.746982 0.978850 3.236692 35 H 2.858963 2.265116 6.244410 3.361210 4.105459 36 H 2.451049 7.214457 10.600103 6.001616 6.793125 37 H 4.426897 8.677710 11.295110 6.499823 7.202985 38 H 6.776659 10.749616 12.580378 7.893308 8.701929 39 H 7.115663 9.692832 9.658093 5.724976 7.416997 40 H 4.911206 7.321490 7.914949 3.567277 5.593072 41 H 6.561666 4.514848 2.592999 2.248547 3.694388 42 H 8.887279 4.508544 2.599758 5.991415 6.008527 43 H 7.368515 2.559790 4.514131 5.766998 5.365279 44 H 4.108713 2.313050 6.128133 3.364916 2.072396 45 H 3.472746 3.844688 6.735626 2.717705 2.046491 46 H 4.221842 4.646607 5.538214 2.604089 5.144195 47 H 3.518543 4.379309 6.626869 3.933270 5.938440 48 H 4.646065 3.475189 4.927552 3.337892 5.216116 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428667 6.389667 0.000000 9 N 9.081723 11.159587 7.616891 0.000000 10 C 1.321598 1.358164 5.709032 9.847512 0.000000 11 C 2.203397 1.322046 5.621566 11.239006 2.086615 12 C 2.430500 3.595007 3.343634 9.958970 3.466765 13 C 3.268440 4.342375 2.936232 9.932569 4.233661 14 C 4.599306 5.839093 2.466974 10.019210 5.691045 15 C 5.704441 6.833320 3.156328 10.327284 6.707236 16 C 4.710471 6.397714 1.304290 8.879952 5.968030 17 C 5.996131 8.001296 2.305012 7.760184 7.316598 18 C 5.206862 7.320614 1.376171 6.856121 6.511071 19 C 8.152245 10.289599 6.471216 1.163350 9.004930 20 C 5.574345 7.804103 2.454857 5.389468 6.796821 21 C 6.461354 8.718337 3.724411 4.831537 7.647330 22 C 7.174220 9.428679 4.867731 3.509043 8.249702 23 C 7.105845 9.309487 5.075063 2.592283 8.080123 24 C 6.307345 8.456513 4.238822 3.509303 7.275946 25 C 5.491214 7.665103 2.858261 4.832204 6.594057 26 C 3.957202 4.230320 4.394356 11.253174 4.541247 27 C 4.285951 4.257665 5.157055 11.402378 4.592376 28 C 5.350065 4.781170 6.511977 12.711336 5.402354 29 C 6.050706 5.253997 7.185975 13.809657 6.094423 30 C 5.822869 5.227442 6.663072 13.695304 6.055183 31 C 4.846009 4.735332 5.331352 12.482860 5.328984 32 H 2.100625 2.150666 6.334715 9.547779 1.081667 33 H 3.230928 2.150416 6.103816 12.181875 3.146738 34 H 3.243108 4.991756 1.871847 8.084179 4.357721 35 H 5.084458 6.085148 3.317764 10.924887 6.118963 36 H 6.860058 8.892972 3.349007 7.722101 8.169878 37 H 6.823488 9.041543 4.066005 5.637484 8.039286 38 H 7.994572 10.235001 5.828122 3.490093 9.041228 39 H 6.579942 8.606265 4.881068 3.490952 7.420821 40 H 5.109721 7.161975 2.511452 5.648263 6.180048 41 H 4.072221 4.329052 4.902321 10.586744 4.387563 42 H 6.987852 5.959528 8.262292 14.807530 6.901852 43 H 6.627982 5.917324 7.425743 14.614053 6.839259 44 H 3.262675 3.967539 4.052636 10.891575 4.125049 45 H 2.527349 4.201093 2.745518 9.134502 3.762615 46 H 5.591154 6.853125 2.959127 9.580191 6.575816 47 H 6.617723 7.836889 3.472848 10.541530 7.685004 48 H 6.028969 6.810032 4.157516 11.270940 6.880153 11 12 13 14 15 11 C 0.000000 12 C 2.515771 0.000000 13 C 3.324615 1.554222 0.000000 14 C 4.741729 2.544915 1.562860 0.000000 15 C 5.811136 3.913761 2.553552 1.532997 0.000000 16 C 5.413849 2.953154 2.505731 1.501884 2.481028 17 C 7.162726 4.732638 4.781303 3.914689 4.691837 18 C 6.619499 4.331707 4.226564 3.661955 4.345263 19 C 10.280800 8.883317 8.850641 8.888965 9.227988 20 C 7.321050 5.299352 5.225552 4.916097 5.463664 21 C 8.295329 6.323324 6.462107 6.129650 6.763728 22 C 9.166609 7.399342 7.522798 7.323878 7.871943 23 C 9.169363 7.597787 7.555069 7.514600 7.902860 24 C 8.297950 6.772605 6.532880 6.569563 6.831072 25 C 7.331665 5.582474 5.284246 5.209774 5.523475 26 C 3.187088 2.502826 1.520208 2.534755 3.001390 27 C 3.557520 3.558767 2.529382 3.631769 3.688125 28 C 4.185428 4.691581 3.804259 4.784191 4.697674 29 C 4.494132 5.048808 4.347020 5.135727 5.138162 30 C 4.200513 4.366725 3.844402 4.425717 4.666243 31 C 3.551872 3.092123 2.557076 3.118733 3.625089 32 H 3.131246 4.454038 5.157542 6.595831 7.552597 33 H 1.080664 2.847597 3.526524 4.801367 5.821338 34 H 4.364743 2.663510 1.921354 2.472135 3.048942 35 H 4.863027 2.745062 2.170143 1.093044 2.158205 36 H 8.081082 5.685935 5.840125 4.953267 5.697653 37 H 8.534816 6.468573 6.753666 6.299220 7.052476 38 H 9.998033 8.254006 8.482715 8.257840 8.857733 39 H 8.554660 7.242239 6.880378 7.045075 7.164538 40 H 6.798185 5.117216 4.578734 4.582193 4.735978 41 H 3.863773 3.802598 2.722959 3.875162 3.838175 42 H 5.318137 6.093955 5.431341 6.189486 6.109495 43 H 4.863885 5.049452 4.694523 5.099556 5.379638 44 H 2.727866 1.090508 2.193506 2.811139 4.225810 45 H 3.309894 1.091115 2.181702 2.753213 4.188190 46 H 5.988419 4.210903 2.772400 2.166508 1.092399 47 H 6.772869 4.711506 3.507575 2.172276 1.092945 48 H 5.768976 4.233587 2.815855 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726416 6.610153 5.692775 0.000000 20 C 3.590448 2.535615 1.466761 4.226117 0.000000 21 C 4.716929 3.032160 2.500745 3.716796 1.403202 22 C 5.971900 4.410158 3.771767 2.451250 2.424116 23 C 6.314502 5.205639 4.263852 1.428932 2.797185 24 C 5.532192 4.942879 3.760028 2.451194 2.424734 25 C 4.148585 3.760438 2.481919 3.717147 1.402993 26 C 3.850544 6.217396 5.715598 10.202034 6.705089 27 C 4.868773 7.214292 6.515894 10.419011 7.308430 28 C 6.129091 8.515550 7.875195 11.751062 8.693013 29 C 6.577131 8.977059 8.523960 12.809244 9.494925 30 C 5.864790 8.201905 7.933823 12.641621 9.044845 31 C 4.514012 6.830176 6.574583 11.406408 7.713089 32 H 6.758710 7.926868 7.031297 8.800941 7.105710 33 H 5.676862 7.564050 7.156354 11.193140 8.008729 34 H 2.412579 4.131547 3.108342 7.020824 3.706416 35 H 2.121051 4.272452 4.332268 9.781110 5.694182 36 H 3.491442 1.081058 2.215522 6.611645 2.942264 37 H 4.824478 2.746881 2.727973 4.584403 2.163215 38 H 6.862376 5.077626 4.648240 2.673125 3.409001 39 H 6.175216 5.882383 4.631249 2.673440 3.409764 40 H 3.766964 4.026881 2.681387 4.593311 2.152999 41 H 4.889192 7.110243 6.236239 9.646788 6.839687 42 H 7.644923 10.048577 9.603924 13.824365 10.567540 43 H 6.510090 8.765730 8.639057 13.542078 9.826074 44 H 3.359280 5.080065 4.953188 9.799772 6.063420 45 H 2.559112 3.872548 3.486212 8.044699 4.415632 46 H 2.756284 4.797752 4.168789 8.517904 5.050190 47 H 2.702931 4.532663 4.420975 9.432968 5.596819 48 H 3.435156 5.726838 5.396878 10.189248 6.502773 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411228 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967979 8.999644 8.949175 7.849386 6.649529 27 C 8.626951 9.520549 9.268556 8.057354 6.989105 28 C 10.013248 10.904851 10.627428 9.395437 8.354286 29 C 10.780189 11.772928 11.622211 10.444002 9.319458 30 C 10.267463 11.363565 11.376842 10.291307 9.073639 31 C 8.911901 10.034653 10.110749 9.076578 7.823969 32 H 7.865383 8.297419 8.020969 7.270814 6.783068 33 H 9.012763 9.970619 10.030389 9.139845 8.091160 34 H 5.029806 5.920528 5.767949 4.661176 3.470787 35 H 6.797959 8.064103 8.383658 7.524502 6.151328 36 H 2.940043 4.261536 5.278861 5.290431 4.290539 37 H 1.085433 2.135515 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144949 1.084694 41 H 8.174257 8.951525 8.567818 7.305556 6.341032 42 H 11.858755 12.839033 12.658812 11.460790 10.359801 43 H 11.003319 12.152300 12.248384 11.207899 9.956661 44 H 7.008995 8.164331 8.485001 7.726781 6.498038 45 H 5.334388 6.431920 6.740071 6.042504 4.861858 46 H 6.414691 7.393624 7.255640 6.089194 4.861872 47 H 6.811100 7.960421 8.092335 7.110068 5.798249 48 H 7.818067 8.910432 8.888892 7.764422 6.488264 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507299 5.412230 6.187552 6.972853 7.047376 33 H 3.029398 3.508776 3.876228 3.858899 3.416971 34 H 3.192587 3.612351 4.998960 5.878808 5.632094 35 H 2.761866 4.048080 5.009122 5.062321 4.101981 36 H 7.271814 8.289961 9.586953 10.019027 9.199573 37 H 8.272367 9.073386 10.446771 11.099634 10.461949 38 H 9.975264 10.539594 11.924885 12.764242 12.310584 39 H 8.075250 8.096819 9.378972 10.520017 10.510152 40 H 5.840289 6.067375 7.410400 8.422124 8.265131 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383489 2.165420 1.084906 44 H 2.739429 3.977595 4.907963 4.960368 4.030941 45 H 3.453173 4.465100 5.683947 6.108620 5.413808 46 H 3.330034 3.685490 4.786078 5.491233 5.257724 47 H 4.009206 4.748954 5.679607 6.002461 5.433544 48 H 2.665091 3.207623 3.966939 4.283529 3.885934 31 32 33 34 35 31 C 0.000000 32 H 6.363735 0.000000 33 H 2.966035 4.162851 0.000000 34 H 4.428285 4.985622 4.936296 0.000000 35 H 2.822194 7.099962 4.713789 3.478325 0.000000 36 H 7.829353 8.731965 8.488231 5.171439 5.219357 37 H 9.082496 8.325757 9.186866 5.558688 6.815444 38 H 10.966880 9.046320 10.806829 6.942789 8.936767 39 H 9.374284 7.323932 9.421133 4.961532 8.060669 40 H 7.073769 6.435768 7.515800 2.703042 5.604243 41 H 3.371248 5.057621 4.094049 3.176232 4.531426 42 H 3.392061 7.729951 4.620950 6.934223 6.071507 43 H 2.137773 7.851818 3.940335 6.552803 4.572821 44 H 2.797354 5.163322 2.684256 3.641854 2.564916 45 H 4.096415 4.613591 3.793028 2.552825 3.055634 46 H 4.260105 7.310225 6.158654 2.615572 3.063796 47 H 4.433334 8.529888 6.745866 3.862378 2.517328 48 H 3.079622 7.765002 5.621529 3.717257 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324845 0.000000 38 H 4.726961 2.462525 0.000000 39 H 6.304209 4.963924 4.307899 0.000000 40 H 4.757361 4.302272 4.962781 2.477741 0.000000 41 H 8.185448 8.732000 9.991583 7.243205 5.377437 42 H 11.087160 12.184158 13.834830 11.494572 9.442842 43 H 9.714936 11.114604 13.068616 11.478517 9.188233 44 H 5.965974 7.011595 8.965293 8.253405 6.074685 45 H 4.771305 5.428329 7.243976 6.627385 4.575214 46 H 5.813989 6.860846 8.424719 6.308649 3.967741 47 H 5.432688 7.011837 8.900466 7.515355 5.117008 48 H 6.732076 8.111633 9.907422 8.018038 5.634603 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465625 5.956982 4.509837 0.000000 45 H 4.539662 7.164247 6.067670 1.773165 0.000000 46 H 3.523838 6.455146 6.092755 4.758795 4.400551 47 H 4.916976 6.925707 6.014404 4.911380 4.844922 48 H 3.563084 5.188412 4.586176 4.420201 4.745669 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327057 0.0737501 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8659469500 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8115405082 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= -0.000023 -0.000003 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 3119. 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 3.77D-15 for 3119. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2428 95. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000225 -0.000003046 -0.000001852 2 9 -0.000000473 -0.000001593 -0.000001033 3 9 0.000002226 0.000002613 0.000001226 4 8 0.000000637 0.000000865 0.000000110 5 7 -0.000002137 0.000001018 0.000000716 6 7 -0.000001979 0.000001216 0.000001248 7 7 -0.000002917 0.000002109 0.000001683 8 7 0.000000288 -0.000000898 -0.000000647 9 7 0.000000078 0.000001984 0.000001187 10 6 -0.000002778 0.000002320 0.000002214 11 6 -0.000002471 0.000001059 0.000001225 12 6 -0.000001437 -0.000000482 -0.000000008 13 6 0.000000184 -0.000000073 -0.000000181 14 6 0.000000743 -0.000001305 -0.000000929 15 6 0.000002284 -0.000001020 -0.000001025 16 6 0.000000356 -0.000001735 -0.000001156 17 6 -0.000000435 -0.000002507 -0.000001653 18 6 0.000000092 -0.000001403 -0.000000778 19 6 0.000000182 0.000001401 0.000000919 20 6 0.000000030 -0.000000666 -0.000000384 21 6 -0.000000713 -0.000001012 -0.000000669 22 6 -0.000000490 -0.000000468 -0.000000163 23 6 -0.000000056 0.000000741 0.000000490 24 6 0.000000756 0.000001100 0.000000572 25 6 0.000000751 0.000000378 0.000000124 26 6 0.000000549 0.000000162 0.000000093 27 6 0.000001260 0.000001232 0.000000554 28 6 0.000001232 0.000001619 0.000000917 29 6 0.000001200 0.000000857 0.000000282 30 6 0.000000527 -0.000000245 -0.000000216 31 6 0.000000023 -0.000000479 -0.000000334 32 1 -0.000002957 0.000003073 0.000002474 33 1 -0.000002254 0.000000699 0.000000905 34 1 0.000000623 0.000000329 0.000000334 35 1 0.000000333 -0.000001998 -0.000001327 36 1 -0.000000644 -0.000003158 -0.000001850 37 1 -0.000001300 -0.000001862 -0.000000964 38 1 -0.000001224 -0.000000672 -0.000000217 39 1 0.000001372 0.000001920 0.000000999 40 1 0.000001318 0.000000716 0.000000196 41 1 0.000001451 0.000001834 0.000000931 42 1 0.000001350 0.000001138 0.000000514 43 1 0.000000130 -0.000000816 -0.000000543 44 1 -0.000001838 -0.000001033 -0.000000354 45 1 -0.000001699 -0.000000544 -0.000000044 46 1 0.000002727 -0.000000441 -0.000000763 47 1 0.000002720 -0.000001963 -0.000001735 48 1 0.000002604 -0.000000963 -0.000001090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003158 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 0.000000057 Search for a local minimum. Step number 177 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 177 DE= -2.59D-11 DEPred=-1.38D-11 R= 1.87D+00 Trust test= 1.87D+00 RLast= 8.83D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-4.34272371D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.39759521D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002420 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 0.00000 0.00000 0.00000 0.00000 3.27922 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R4 2.54428 0.00000 0.00000 0.00000 0.00000 2.54429 R5 2.65515 0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.84976 0.00000 0.00000 0.00000 0.00000 1.84976 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54119 -0.00000 0.00000 -0.00000 -0.00000 2.54119 R9 2.72580 0.00000 0.00000 0.00000 0.00000 2.72580 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49830 -0.00000 0.00000 -0.00000 -0.00000 2.49830 R13 2.46475 -0.00000 0.00000 -0.00000 -0.00000 2.46475 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06555 0.00000 0.00000 -0.00000 -0.00000 2.06555 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70029 0.00000 0.00000 0.00000 0.00000 2.70029 R33 2.65167 -0.00000 0.00000 -0.00000 -0.00000 2.65167 R34 2.65127 -0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65140 -0.00000 0.00000 -0.00000 -0.00000 2.65140 R38 2.05055 -0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64971 -0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 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 1.56443 0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85047 0.00000 0.00000 0.00000 0.00000 1.85047 A3 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11243 0.00000 0.00000 0.00000 0.00000 2.11244 A5 2.25108 -0.00000 0.00000 -0.00000 -0.00000 2.25108 A6 1.78642 -0.00000 0.00000 -0.00000 -0.00000 1.78642 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96125 0.00000 0.00000 0.00000 0.00000 1.96125 A9 2.01067 -0.00000 0.00000 0.00000 0.00000 2.01067 A10 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15103 -0.00000 0.00000 -0.00000 -0.00000 2.15103 A12 1.92756 0.00000 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 1.94258 -0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90267 -0.00000 0.00000 -0.00000 -0.00000 1.90267 A17 1.86640 0.00000 0.00000 0.00000 0.00000 1.86640 A18 1.93475 0.00000 0.00000 -0.00000 -0.00000 1.93474 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89779 -0.00000 0.00000 -0.00000 -0.00000 1.89779 A21 1.91674 0.00000 0.00000 0.00000 0.00000 1.91674 A22 1.93029 0.00000 0.00000 -0.00000 -0.00000 1.93029 A23 1.87349 -0.00000 0.00000 -0.00000 -0.00000 1.87349 A24 1.91044 -0.00000 0.00000 -0.00000 -0.00000 1.91044 A25 1.90219 0.00000 0.00000 -0.00000 -0.00000 1.90219 A26 1.93023 0.00000 0.00000 0.00000 0.00000 1.93024 A27 1.93973 -0.00000 0.00000 -0.00000 -0.00000 1.93973 A28 1.91418 0.00000 0.00000 0.00000 0.00000 1.91418 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91405 -0.00000 0.00000 0.00000 0.00000 1.91405 A31 1.90935 0.00000 0.00000 -0.00000 -0.00000 1.90935 A32 1.89582 -0.00000 0.00000 0.00000 0.00000 1.89582 A33 1.92139 -0.00000 0.00000 0.00000 0.00000 1.92139 A34 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A35 1.92829 -0.00000 0.00000 0.00000 0.00000 1.92829 A36 1.89764 -0.00000 0.00000 -0.00000 -0.00000 1.89764 A37 1.89452 -0.00000 0.00000 -0.00000 -0.00000 1.89452 A38 1.89240 -0.00000 0.00000 -0.00000 -0.00000 1.89240 A39 1.98203 -0.00000 0.00000 -0.00000 -0.00000 1.98203 A40 2.15581 0.00000 0.00000 0.00000 0.00000 2.15582 A41 2.14534 0.00000 0.00000 -0.00000 -0.00000 2.14534 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10815 0.00000 0.00000 0.00000 0.00000 2.10815 A44 2.24822 -0.00000 0.00000 -0.00000 -0.00000 2.24822 A45 1.99045 -0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08372 0.00000 0.00000 -0.00000 -0.00000 2.08372 A47 2.20894 0.00000 0.00000 0.00000 0.00000 2.20895 A48 2.11562 0.00000 0.00000 0.00000 0.00000 2.11562 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07813 0.00000 0.00000 0.00000 0.00000 2.07813 A51 2.10696 -0.00000 0.00000 -0.00000 -0.00000 2.10696 A52 2.09791 -0.00000 0.00000 -0.00000 -0.00000 2.09791 A53 2.07814 0.00000 0.00000 0.00000 0.00000 2.07814 A54 2.08860 0.00000 0.00000 0.00000 0.00000 2.08860 A55 2.10152 -0.00000 0.00000 -0.00000 -0.00000 2.10152 A56 2.09302 -0.00000 0.00000 0.00000 0.00000 2.09302 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09348 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.11950 A78 2.08233 0.00000 0.00000 0.00000 0.00000 2.08233 A79 2.11929 -0.00000 0.00000 0.00000 0.00000 2.11930 A80 2.08156 -0.00000 0.00000 -0.00000 -0.00000 2.08156 A81 2.08326 0.00000 0.00000 0.00000 0.00000 2.08326 A82 2.05437 -0.00000 0.00000 -0.00000 -0.00000 2.05437 A83 2.14550 -0.00000 0.00000 -0.00000 -0.00000 2.14550 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14206 0.00000 0.00000 0.00000 0.00000 3.14206 D1 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D2 3.14059 0.00000 0.00000 0.00000 0.00000 3.14060 D3 0.00746 -0.00000 0.00000 -0.00000 -0.00000 0.00746 D4 -3.10984 -0.00000 0.00000 0.00000 0.00000 -3.10984 D5 1.28385 -0.00000 0.00000 0.00000 0.00000 1.28385 D6 -0.82652 0.00000 0.00000 -0.00000 -0.00000 -0.82652 D7 -2.93370 -0.00000 0.00000 -0.00000 -0.00000 -2.93370 D8 0.00848 0.00000 0.00000 0.00000 0.00000 0.00848 D9 3.06138 0.00000 0.00000 -0.00000 -0.00000 3.06138 D10 -0.01004 -0.00000 0.00000 -0.00000 -0.00000 -0.01004 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D121 3.13079 0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.386162D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995441 7.984301 6.706316 2 9 0 -2.014302 10.796733 2.824209 3 9 0 2.463745 9.476362 0.054285 4 8 0 1.049215 8.394194 4.507369 5 7 0 1.083032 11.160040 5.095507 6 7 0 2.108702 10.875576 5.924530 7 7 0 2.700845 12.490061 4.453914 8 7 0 -0.529432 7.361494 6.476605 9 7 0 3.814983 4.264222 11.912592 10 6 0 3.051101 11.699998 5.501641 11 6 0 1.454051 12.115008 4.224471 12 6 0 -0.144468 10.404107 5.144609 13 6 0 -0.084089 9.167660 4.204844 14 6 0 -1.387653 8.322017 4.372606 15 6 0 -1.376625 7.099754 3.447388 16 6 0 -1.519683 7.874236 5.800091 17 6 0 -2.201415 7.296722 8.061962 18 6 0 -0.888169 7.035720 7.764636 19 6 0 3.016084 4.736446 11.211060 20 6 0 0.111761 6.450621 8.664184 21 6 0 -0.089854 6.417308 10.052426 22 6 0 0.857271 5.852851 10.892013 23 6 0 2.034525 5.316014 10.349379 24 6 0 2.251844 5.351019 8.964598 25 6 0 1.295141 5.914784 8.134202 26 6 0 0.062860 9.644520 2.768862 27 6 0 1.203653 9.323511 2.033393 28 6 0 1.350576 9.800496 0.738775 29 6 0 0.394185 10.599687 0.128432 30 6 0 -0.749339 10.926287 0.851622 31 6 0 -0.894013 10.448220 2.145031 32 1 0 4.024368 11.736143 5.972222 33 1 0 0.792759 12.501757 3.462269 34 1 0 0.850017 7.941962 5.352327 35 1 0 -2.242498 8.956742 4.125404 36 1 0 -2.739546 7.104416 8.979633 37 1 0 -0.985671 6.851878 10.484659 38 1 0 0.697492 5.832421 11.965098 39 1 0 3.163807 4.934621 8.549071 40 1 0 1.454549 5.937029 7.061515 41 1 0 1.972611 8.706132 2.481047 42 1 0 0.543396 10.955661 -0.885223 43 1 0 -1.529817 11.547838 0.425535 44 1 0 -0.974930 11.057085 4.874127 45 1 0 -0.276420 10.078951 6.177757 46 1 0 -0.498368 6.482902 3.651090 47 1 0 -2.273727 6.494757 3.601388 48 1 0 -1.346470 7.412748 2.400485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893175 0.000000 3 F 8.733755 5.428514 0.000000 4 O 4.621972 4.241505 4.796034 0.000000 5 N 5.414238 3.858013 5.491362 2.827889 0.000000 6 N 5.918019 5.159203 6.045132 3.047641 1.349147 7 N 7.604135 5.268388 5.338101 4.416658 2.190415 8 N 2.553793 5.229312 7.394455 2.726992 4.351600 9 N 9.344848 12.619548 13.023505 8.918715 10.074151 10 C 7.198494 5.800244 5.912971 3.990547 2.080816 11 C 6.558984 3.965861 5.037101 3.753449 1.344738 12 C 4.052461 3.005776 5.794384 2.422954 1.442429 13 C 4.016675 2.878499 4.879948 1.405044 2.474880 14 C 2.853987 2.985706 5.900311 2.441659 3.831611 15 C 3.744810 3.802978 5.648881 2.946835 5.025150 16 C 1.735287 4.200180 7.172781 2.922452 4.250538 17 C 1.714940 6.302313 9.520370 4.940261 5.874749 18 C 2.541740 6.310405 8.754517 4.026003 5.293383 19 C 8.184113 11.505265 12.134475 7.885883 9.077402 20 C 3.979965 7.583808 9.424293 4.683525 5.988109 21 C 4.700464 8.667756 10.762969 5.996100 6.959901 22 C 6.075074 9.888244 11.539798 6.874514 7.862360 23 C 6.759603 10.151822 11.112232 6.676460 7.915880 24 C 6.290311 9.249875 9.821254 5.529387 7.076773 25 C 4.973012 7.936112 8.907049 4.400212 6.065589 26 C 5.254814 2.375976 3.627872 2.357672 2.958180 27 C 6.423557 3.626433 2.351183 2.647270 3.572665 28 C 7.602498 4.082148 1.346378 4.033708 4.571767 29 C 7.848463 3.620339 2.355936 4.946550 5.045824 30 C 6.926594 2.346916 3.614131 4.796956 4.628476 31 C 5.593945 1.355652 4.073115 3.684535 3.622252 32 H 7.993306 6.874447 6.524119 4.708074 3.122816 33 H 6.729169 3.345717 4.853819 4.246184 2.133525 34 H 4.077086 4.769216 5.746978 0.978850 3.236708 35 H 2.858964 2.265116 6.244416 3.361210 4.105456 36 H 2.451050 7.214459 10.600104 6.001615 6.793130 37 H 4.426899 8.677699 11.295091 6.499808 7.202968 38 H 6.776661 10.749608 12.580358 7.893295 8.701922 39 H 7.115661 9.692844 9.658100 5.724989 7.417046 40 H 4.911202 7.321504 7.914962 3.567298 5.593126 41 H 6.561668 4.514848 2.592999 2.248543 3.694376 42 H 8.887284 4.508543 2.599758 5.991412 6.008503 43 H 7.368518 2.559789 4.514131 5.766996 5.365259 44 H 4.108696 2.313058 6.128135 3.364916 2.072394 45 H 3.472752 3.844702 6.735616 2.717703 2.046492 46 H 4.221845 4.646604 5.538224 2.604086 5.144199 47 H 3.518550 4.379305 6.626881 3.933269 5.938442 48 H 4.646069 3.475183 4.927565 3.337888 5.216111 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428692 6.389692 0.000000 9 N 9.081756 11.159643 7.616889 0.000000 10 C 1.321598 1.358164 5.709062 9.847568 0.000000 11 C 2.203397 1.322046 5.621583 11.239041 2.086615 12 C 2.430501 3.595007 3.343636 9.958968 3.466766 13 C 3.268429 4.342378 2.936233 9.932565 4.233655 14 C 4.599307 5.839094 2.466973 10.019208 5.691046 15 C 5.704434 6.833320 3.156326 10.327280 6.707231 16 C 4.710489 6.397726 1.304289 8.879951 5.968048 17 C 5.996160 8.001309 2.305012 7.760184 7.316626 18 C 5.206892 7.320638 1.376171 6.856120 6.511105 19 C 8.152279 10.289652 6.471215 1.163350 9.004985 20 C 5.574379 7.804138 2.454857 5.389467 6.796864 21 C 6.461373 8.718353 3.724408 4.831537 7.647357 22 C 7.174241 9.428703 4.867729 3.509044 8.249735 23 C 7.105880 9.309536 5.075062 2.592283 8.080177 24 C 6.307395 8.456583 4.238823 3.509302 7.276017 25 C 5.491265 7.665168 2.858263 4.832204 6.594125 26 C 3.957172 4.230304 4.394356 11.253170 4.541217 27 C 4.285903 4.257646 5.157056 11.402369 4.592331 28 C 5.350010 4.781134 6.511977 12.711326 5.402294 29 C 6.050655 5.253950 7.185976 13.809649 6.094363 30 C 5.822832 5.227396 6.663073 13.695299 6.055134 31 C 4.845982 4.735300 5.331353 12.482857 5.328949 32 H 2.100625 2.150666 6.334750 9.547851 1.081667 33 H 3.230929 2.150416 6.103828 12.181904 3.146738 34 H 3.243115 4.991785 1.871850 8.084174 4.357740 35 H 5.084459 6.085138 3.317763 10.924886 6.118959 36 H 6.860089 8.892984 3.349006 7.722099 8.169908 37 H 6.823494 9.041538 4.066001 5.637485 8.039295 38 H 7.994585 10.235013 5.828119 3.490094 9.041251 39 H 6.580001 8.606354 4.881070 3.490951 7.420907 40 H 5.109785 7.162058 2.511455 5.648263 6.180129 41 H 4.072171 4.329047 4.902321 10.586734 4.387523 42 H 6.987798 5.959475 8.262294 14.807522 6.901785 43 H 6.627948 5.917273 7.425745 14.614049 6.839211 44 H 3.262680 3.967534 4.052628 10.891568 4.125050 45 H 2.527360 4.201095 2.745523 9.134494 3.762622 46 H 5.591147 6.853134 2.959125 9.580186 6.575816 47 H 6.617722 7.836890 3.472847 10.541527 7.685004 48 H 6.028953 6.810024 4.157514 11.270935 6.880138 11 12 13 14 15 11 C 0.000000 12 C 2.515770 0.000000 13 C 3.324623 1.554222 0.000000 14 C 4.741729 2.544915 1.562861 0.000000 15 C 5.811140 3.913760 2.553551 1.532996 0.000000 16 C 5.413854 2.953154 2.505731 1.501884 2.481028 17 C 7.162726 4.732634 4.781301 3.914689 4.691840 18 C 6.619511 4.331705 4.226563 3.661955 4.345264 19 C 10.280833 8.883315 8.850637 8.888963 9.227985 20 C 7.321070 5.299350 5.225549 4.916097 5.463664 21 C 8.295329 6.323308 6.462096 6.129646 6.763730 22 C 9.166617 7.399328 7.522789 7.323874 7.871944 23 C 9.169393 7.597785 7.555066 7.514598 7.902858 24 C 8.298000 6.772616 6.532885 6.569563 6.831066 25 C 7.331713 5.582487 5.284253 5.209775 5.523469 26 C 3.187086 2.502824 1.520208 2.534757 3.001391 27 C 3.557525 3.558762 2.529381 3.631773 3.688131 28 C 4.185421 4.691575 3.804258 4.784195 4.697682 29 C 4.494113 5.048805 4.347020 5.135731 5.138168 30 C 4.200488 4.366724 3.844402 4.425720 4.666246 31 C 3.551853 3.092124 2.557076 3.118734 3.625089 32 H 3.131246 4.454039 5.157534 6.595832 7.552590 33 H 1.080664 2.847595 3.526540 4.801368 5.821348 34 H 4.364771 2.663514 1.921355 2.472137 3.048941 35 H 4.863016 2.745063 2.170144 1.093044 2.158205 36 H 8.081079 5.685929 5.840123 4.953268 5.697658 37 H 8.534795 6.468546 6.753649 6.299214 7.052480 38 H 9.998029 8.253986 8.482702 8.257836 8.857735 39 H 8.554729 7.242259 6.880389 7.045076 7.164530 40 H 6.798252 5.117242 4.578750 4.582196 4.735968 41 H 3.863789 3.802592 2.722957 3.875166 3.838183 42 H 5.318115 6.093951 5.431341 6.189490 6.109502 43 H 4.863853 5.049453 4.694524 5.099558 5.379639 44 H 2.727856 1.090508 2.193505 2.811131 4.225803 45 H 3.309892 1.091115 2.181703 2.753220 4.188195 46 H 5.988432 4.210901 2.772399 2.166508 1.092399 47 H 6.772870 4.711506 3.507575 2.172276 1.092945 48 H 5.768976 4.233586 2.815853 2.172032 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726415 6.610153 5.692775 0.000000 20 C 3.590448 2.535615 1.466760 4.226117 0.000000 21 C 4.716927 3.032162 2.500745 3.716797 1.403202 22 C 5.971899 4.410160 3.771767 2.451250 2.424116 23 C 6.314501 5.205639 4.263852 1.428933 2.797185 24 C 5.532191 4.942877 3.760028 2.451194 2.424733 25 C 4.148585 3.760435 2.481918 3.717147 1.402993 26 C 3.850545 6.217395 5.715597 10.202030 6.705087 27 C 4.868775 7.214292 6.515892 10.419003 7.308427 28 C 6.129093 8.515550 7.875194 11.751053 8.693010 29 C 6.577134 8.977061 8.523961 12.809238 9.494923 30 C 5.864793 8.201907 7.933823 12.641618 9.044844 31 C 4.514014 6.830176 6.574583 11.406406 7.713088 32 H 6.758733 7.926907 7.031341 8.801012 7.105765 33 H 5.676861 7.564037 7.156357 11.193167 8.008740 34 H 2.412583 4.131548 3.108343 7.020821 3.706415 35 H 2.121051 4.272452 4.332268 9.781109 5.694181 36 H 3.491443 1.081058 2.215521 6.611643 2.942262 37 H 4.824475 2.746886 2.727972 4.584403 2.163214 38 H 6.862374 5.077629 4.648240 2.673125 3.409001 39 H 6.175217 5.882381 4.631248 2.673439 3.409764 40 H 3.766964 4.026877 2.681386 4.593311 2.152999 41 H 4.889194 7.110242 6.236236 9.646779 6.839683 42 H 7.644926 10.048579 9.603925 13.824358 10.567538 43 H 6.510093 8.765731 8.639058 13.542076 9.826074 44 H 3.359270 5.080048 4.953175 9.799764 6.063409 45 H 2.559121 3.872549 3.486212 8.044692 4.415629 46 H 2.756283 4.797756 4.168790 8.517900 5.050189 47 H 2.702931 4.532669 4.420977 9.432966 5.596820 48 H 3.435155 5.726841 5.396879 10.189243 6.502772 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411227 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967969 8.999634 8.949171 7.849391 6.649535 27 C 8.626939 9.520536 9.268550 8.057357 6.989110 28 C 10.013236 10.904838 10.627421 9.395439 8.354290 29 C 10.780179 11.772917 11.622207 10.444005 9.319463 30 C 10.267454 11.363556 11.376839 10.291312 9.073645 31 C 8.911892 10.034645 10.110747 9.076583 7.823976 32 H 7.865425 8.297468 8.021038 7.270899 6.783146 33 H 9.012752 9.970617 10.030413 9.139891 8.091203 34 H 5.029797 5.920520 5.767946 4.661181 3.470794 35 H 6.797955 8.064100 8.383657 7.524503 6.151330 36 H 2.940046 4.261538 5.278859 5.290426 4.290533 37 H 1.085433 2.135516 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144950 1.084695 41 H 8.174244 8.951510 8.567811 7.305558 6.341036 42 H 11.858745 12.839021 12.658806 11.460793 10.359806 43 H 11.003312 12.152293 12.248382 11.207904 9.956667 44 H 7.008971 8.164310 8.484993 7.726785 6.498043 45 H 5.334370 6.431903 6.740065 6.042511 4.861868 46 H 6.414693 7.393625 7.255636 6.089186 4.861864 47 H 6.811108 7.960427 8.092333 7.110059 5.798240 48 H 7.818068 8.910432 8.888888 7.764416 6.488259 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789203 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507264 5.412172 6.187476 6.972779 7.047318 33 H 3.029418 3.508814 3.876260 3.858912 3.416965 34 H 3.192587 3.612348 4.998957 5.878807 5.632094 35 H 2.761868 4.048084 5.009127 5.062327 4.101985 36 H 7.271813 8.289961 9.586954 10.019029 9.199575 37 H 8.272351 9.073368 10.446753 11.099618 10.461934 38 H 9.975250 10.539576 11.924867 12.764227 12.310571 39 H 8.075261 8.096828 9.378980 10.520026 10.510162 40 H 5.840304 6.067390 7.410413 8.422137 8.265144 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383488 2.165421 1.084906 44 H 2.739432 3.977596 4.907966 4.960374 4.030948 45 H 3.453173 4.465094 5.683940 6.108618 5.413811 46 H 3.330034 3.685495 4.786084 5.491238 5.257726 47 H 4.009207 4.748961 5.679616 6.002469 5.433547 48 H 2.665092 3.207631 3.966948 4.283537 3.885936 31 32 33 34 35 31 C 0.000000 32 H 6.363695 0.000000 33 H 2.966030 4.162851 0.000000 34 H 4.428286 4.985639 4.936328 0.000000 35 H 2.822196 7.099959 4.713774 3.478328 0.000000 36 H 7.829354 8.732008 8.488214 5.171440 5.219358 37 H 9.082481 8.325781 9.186834 5.558675 6.815438 38 H 10.966868 9.046359 10.806814 6.942778 8.936763 39 H 9.374295 7.324031 9.421198 4.961542 8.060671 40 H 7.073783 6.435857 7.515863 2.703061 5.604246 41 H 3.371248 5.057566 4.094096 3.176228 4.531430 42 H 3.392062 7.729868 4.620961 6.934222 6.071512 43 H 2.137773 7.851762 3.940314 6.552803 4.572824 44 H 2.797361 5.163324 2.684240 3.641853 2.564907 45 H 4.096420 4.613601 3.793021 2.552825 3.055645 46 H 4.260105 7.310222 6.158675 2.615569 3.063796 47 H 4.433334 8.529888 6.745869 3.862378 2.517328 48 H 3.079620 7.764982 5.621539 3.717255 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324857 0.000000 38 H 4.726966 2.462525 0.000000 39 H 6.304203 4.963924 4.307898 0.000000 40 H 4.757353 4.302272 4.962781 2.477742 0.000000 41 H 8.185446 8.731981 9.991564 7.243214 5.377453 42 H 11.087162 12.184141 13.834814 11.494580 9.442855 43 H 9.714938 11.114590 13.068604 11.478527 9.188245 44 H 5.965956 7.011558 8.965265 8.253419 6.074702 45 H 4.771305 5.428300 7.243952 6.627399 4.575238 46 H 5.813994 6.860851 8.424721 6.308638 3.967728 47 H 5.432696 7.011850 8.900476 7.515342 5.116990 48 H 6.732080 8.111635 9.907423 8.018031 5.634594 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465625 5.956988 4.509845 0.000000 45 H 4.539651 7.164245 6.067676 1.773165 0.000000 46 H 3.523846 6.455152 6.092755 4.758789 4.400553 47 H 4.916984 6.925715 6.014405 4.911371 4.844931 48 H 3.563093 5.188420 4.586176 4.420196 4.745674 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327058 0.0737500 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8660659939 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8116595022 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= 0.000023 0.000003 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 731. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3201 390. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2600. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2399 613. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000205 -0.000002983 -0.000001911 2 9 -0.000000522 -0.000001598 -0.000000807 3 9 0.000002004 0.000002643 0.000001363 4 8 0.000000616 0.000000628 0.000000637 5 7 -0.000001939 0.000000362 0.000000888 6 7 -0.000002512 0.000001657 0.000001391 7 7 -0.000002726 0.000002202 0.000002071 8 7 0.000000586 -0.000000877 -0.000000640 9 7 0.000000177 0.000001962 0.000001280 10 6 -0.000002660 0.000002281 0.000001693 11 6 -0.000002295 0.000001230 0.000001085 12 6 -0.000001416 -0.000000242 0.000000053 13 6 0.000000081 -0.000000259 -0.000000079 14 6 0.000000778 -0.000001285 -0.000000995 15 6 0.000002308 -0.000001271 -0.000001258 16 6 0.000000377 -0.000001515 -0.000001046 17 6 -0.000000295 -0.000002589 -0.000001463 18 6 -0.000000057 -0.000001374 -0.000000993 19 6 0.000000027 0.000001404 0.000000829 20 6 0.000000025 -0.000000685 -0.000000487 21 6 -0.000000676 -0.000001104 -0.000000431 22 6 -0.000000847 -0.000000296 -0.000000085 23 6 0.000000215 0.000000658 0.000000372 24 6 0.000000841 0.000001089 0.000000538 25 6 0.000000787 0.000000439 0.000000122 26 6 0.000000445 0.000000200 -0.000000053 27 6 0.000001092 0.000001285 0.000000623 28 6 0.000001701 0.000001539 0.000000574 29 6 0.000001041 0.000000866 0.000000410 30 6 0.000000378 -0.000000195 -0.000000224 31 6 0.000000283 -0.000000602 -0.000000402 32 1 -0.000003049 0.000003033 0.000002491 33 1 -0.000002338 0.000000687 0.000000801 34 1 0.000000482 0.000000578 0.000000049 35 1 0.000000375 -0.000001966 -0.000001330 36 1 -0.000000751 -0.000003130 -0.000001904 37 1 -0.000001294 -0.000001906 -0.000000971 38 1 -0.000001240 -0.000000689 -0.000000209 39 1 0.000001380 0.000001943 0.000000969 40 1 0.000001341 0.000000697 0.000000228 41 1 0.000001457 0.000001854 0.000000893 42 1 0.000001381 0.000001146 0.000000450 43 1 0.000000179 -0.000000818 -0.000000553 44 1 -0.000001834 -0.000001009 -0.000000297 45 1 -0.000001717 -0.000000712 -0.000000144 46 1 0.000002693 -0.000000423 -0.000000758 47 1 0.000002733 -0.000001899 -0.000001701 48 1 0.000002589 -0.000000961 -0.000001065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003130 RMS 0.000001348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000311 RMS 0.000000060 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= 1.09D-11 DEPred=-1.39D-11 R=-7.87D-01 Trust test=-7.87D-01 RLast= 8.80D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-4.62194866D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.39759562D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002422 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 -0.00000 0.00000 -0.00000 -0.00000 3.27922 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R4 2.54429 -0.00000 0.00000 -0.00000 -0.00000 2.54428 R5 2.65515 -0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.84976 -0.00000 0.00000 -0.00000 -0.00000 1.84976 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54119 0.00000 0.00000 0.00000 0.00000 2.54119 R9 2.72580 -0.00000 0.00000 0.00000 0.00000 2.72580 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49830 0.00000 0.00000 0.00000 0.00000 2.49830 R13 2.46475 0.00000 0.00000 0.00000 0.00000 2.46475 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06076 0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 -0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06555 -0.00000 0.00000 0.00000 0.00000 2.06555 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70029 -0.00000 0.00000 -0.00000 -0.00000 2.70029 R33 2.65167 0.00000 0.00000 0.00000 0.00000 2.65167 R34 2.65127 0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65140 0.00000 0.00000 0.00000 0.00000 2.65140 R38 2.05055 0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64971 0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 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 1.56443 -0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85047 -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 0.000141 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.401089D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995441 7.984301 6.706313 2 9 0 -2.014304 10.796742 2.824213 3 9 0 2.463721 9.476347 0.054263 4 8 0 1.049214 8.394200 4.507365 5 7 0 1.083040 11.160032 5.095515 6 7 0 2.108686 10.875574 5.924570 7 7 0 2.700881 12.490028 4.453942 8 7 0 -0.529429 7.361503 6.476603 9 7 0 3.814988 4.264236 11.912594 10 6 0 3.051103 11.699979 5.501690 11 6 0 1.454090 12.114982 4.224473 12 6 0 -0.144469 10.404112 5.144603 13 6 0 -0.084091 9.167664 4.204839 14 6 0 -1.387653 8.322022 4.372603 15 6 0 -1.376628 7.099757 3.447386 16 6 0 -1.519681 7.874242 5.800089 17 6 0 -2.201414 7.296721 8.061958 18 6 0 -0.888167 7.035724 7.764633 19 6 0 3.016089 4.736459 11.211060 20 6 0 0.111764 6.450627 8.664181 21 6 0 -0.089864 6.417289 10.052422 22 6 0 0.857262 5.852835 10.892009 23 6 0 2.034530 5.316024 10.349379 24 6 0 2.251862 5.351053 8.964600 25 6 0 1.295157 5.914816 8.134203 26 6 0 0.062854 9.644522 2.768856 27 6 0 1.203641 9.323506 2.033380 28 6 0 1.350558 9.800487 0.738759 29 6 0 0.394165 10.599680 0.128421 30 6 0 -0.749353 10.926287 0.851617 31 6 0 -0.894020 10.448223 2.145028 32 1 0 4.024359 11.736123 5.972296 33 1 0 0.792821 12.501724 3.462247 34 1 0 0.850015 7.941970 5.352324 35 1 0 -2.242499 8.956747 4.125402 36 1 0 -2.739547 7.104413 8.979627 37 1 0 -0.985692 6.851838 10.484653 38 1 0 0.697473 5.832386 11.965092 39 1 0 3.163835 4.934676 8.549076 40 1 0 1.454576 5.937078 7.061519 41 1 0 1.972600 8.706125 2.481031 42 1 0 0.543371 10.955651 -0.885236 43 1 0 -1.529831 11.547840 0.425534 44 1 0 -0.974922 11.057098 4.874115 45 1 0 -0.276433 10.078955 6.177749 46 1 0 -0.498371 6.482905 3.651088 47 1 0 -2.273730 6.494761 3.601390 48 1 0 -1.346475 7.412750 2.400483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893174 0.000000 3 F 8.733751 5.428514 0.000000 4 O 4.621972 4.241503 4.796039 0.000000 5 N 5.414235 3.858022 5.491384 2.827878 0.000000 6 N 5.917997 5.159212 6.045195 3.047649 1.349147 7 N 7.604133 5.268416 5.338136 4.416635 2.190415 8 N 2.553793 5.229309 7.394455 2.726991 4.351584 9 N 9.344848 12.619546 13.023519 8.918718 10.074131 10 C 7.198477 5.800265 5.913038 3.990541 2.080815 11 C 6.558992 3.965884 5.037103 3.753421 1.344738 12 C 4.052464 3.005770 5.794391 2.422953 1.442429 13 C 4.016675 2.878496 4.879949 1.405044 2.474879 14 C 2.853986 2.985706 5.900306 2.441658 3.831610 15 C 3.744806 3.802982 5.648871 2.946837 5.025150 16 C 1.735287 4.200178 7.172778 2.922451 4.250530 17 C 1.714940 6.302311 9.520369 4.940261 5.874742 18 C 2.541740 6.310403 8.754518 4.026003 5.293370 19 C 8.184114 11.505263 12.134487 7.885886 9.077382 20 C 3.979965 7.583805 9.424297 4.683525 5.988092 21 C 4.700463 8.667761 10.762983 5.996110 6.959902 22 C 6.075073 9.888247 11.539813 6.874523 7.862357 23 C 6.759603 10.151820 11.112241 6.676462 7.915860 24 C 6.290313 9.249867 9.821254 5.529380 7.076736 25 C 4.973014 7.936103 8.907046 4.400203 6.065551 26 C 5.254814 2.375976 3.627872 2.357674 2.958192 27 C 6.423555 3.626432 2.351183 2.647274 3.572681 28 C 7.602495 4.082149 1.346378 4.033713 4.571789 29 C 7.848459 3.620339 2.355936 4.946553 5.045847 30 C 6.926590 2.346917 3.614131 4.796958 4.628496 31 C 5.593943 1.355652 4.073115 3.684536 3.622266 32 H 7.993280 6.874468 6.524209 4.708074 3.122816 33 H 6.729190 3.345744 4.853779 4.246147 2.133525 34 H 4.077083 4.769212 5.746982 0.978850 3.236692 35 H 2.858963 2.265115 6.244410 3.361210 4.105459 36 H 2.451049 7.214457 10.600103 6.001616 6.793124 37 H 4.426897 8.677710 11.295111 6.499823 7.202985 38 H 6.776659 10.749615 12.580379 7.893308 8.701929 39 H 7.115663 9.692832 9.658094 5.724976 7.416997 40 H 4.911206 7.321490 7.914950 3.567277 5.593072 41 H 6.561666 4.514848 2.592999 2.248548 3.694388 42 H 8.887279 4.508544 2.599758 5.991415 6.008527 43 H 7.368514 2.559790 4.514131 5.766998 5.365279 44 H 4.108713 2.313049 6.128133 3.364916 2.072396 45 H 3.472745 3.844687 6.735626 2.717706 2.046491 46 H 4.221842 4.646607 5.538215 2.604089 5.144196 47 H 3.518543 4.379309 6.626869 3.933270 5.938440 48 H 4.646066 3.475189 4.927552 3.337892 5.216116 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428667 6.389667 0.000000 9 N 9.081723 11.159587 7.616891 0.000000 10 C 1.321598 1.358164 5.709032 9.847512 0.000000 11 C 2.203397 1.322046 5.621566 11.239006 2.086615 12 C 2.430500 3.595007 3.343635 9.958970 3.466765 13 C 3.268440 4.342375 2.936232 9.932569 4.233661 14 C 4.599306 5.839093 2.466974 10.019210 5.691045 15 C 5.704441 6.833320 3.156328 10.327284 6.707236 16 C 4.710471 6.397714 1.304290 8.879952 5.968030 17 C 5.996130 8.001295 2.305012 7.760184 7.316597 18 C 5.206862 7.320613 1.376171 6.856121 6.511070 19 C 8.152245 10.289599 6.471216 1.163350 9.004929 20 C 5.574345 7.804102 2.454857 5.389468 6.796820 21 C 6.461353 8.718337 3.724411 4.831537 7.647329 22 C 7.174219 9.428678 4.867731 3.509043 8.249701 23 C 7.105845 9.309486 5.075063 2.592283 8.080123 24 C 6.307346 8.456513 4.238822 3.509303 7.275946 25 C 5.491214 7.665103 2.858261 4.832204 6.594057 26 C 3.957202 4.230321 4.394356 11.253175 4.541247 27 C 4.285952 4.257665 5.157056 11.402378 4.592376 28 C 5.350066 4.781170 6.511977 12.711336 5.402355 29 C 6.050706 5.253998 7.185975 13.809657 6.094424 30 C 5.822870 5.227442 6.663071 13.695304 6.055184 31 C 4.846009 4.735332 5.331351 12.482860 5.328984 32 H 2.100625 2.150666 6.334715 9.547778 1.081667 33 H 3.230928 2.150416 6.103816 12.181875 3.146738 34 H 3.243108 4.991756 1.871847 8.084179 4.357721 35 H 5.084457 6.085148 3.317764 10.924887 6.118963 36 H 6.860057 8.892971 3.349007 7.722101 8.169878 37 H 6.823487 9.041542 4.066005 5.637484 8.039285 38 H 7.994572 10.235000 5.828122 3.490093 9.041227 39 H 6.579942 8.606265 4.881068 3.490952 7.420822 40 H 5.109722 7.161976 2.511452 5.648263 6.180048 41 H 4.072221 4.329052 4.902321 10.586745 4.387563 42 H 6.987852 5.959529 8.262292 14.807531 6.901853 43 H 6.627982 5.917324 7.425743 14.614053 6.839260 44 H 3.262675 3.967539 4.052636 10.891575 4.125049 45 H 2.527349 4.201093 2.745518 9.134502 3.762615 46 H 5.591154 6.853125 2.959127 9.580191 6.575816 47 H 6.617723 7.836889 3.472848 10.541529 7.685004 48 H 6.028969 6.810032 4.157516 11.270940 6.880154 11 12 13 14 15 11 C 0.000000 12 C 2.515771 0.000000 13 C 3.324615 1.554222 0.000000 14 C 4.741729 2.544915 1.562860 0.000000 15 C 5.811137 3.913761 2.553552 1.532997 0.000000 16 C 5.413849 2.953154 2.505731 1.501884 2.481028 17 C 7.162726 4.732638 4.781303 3.914689 4.691837 18 C 6.619499 4.331707 4.226564 3.661955 4.345263 19 C 10.280800 8.883317 8.850641 8.888965 9.227988 20 C 7.321049 5.299352 5.225552 4.916097 5.463664 21 C 8.295329 6.323324 6.462107 6.129650 6.763728 22 C 9.166609 7.399342 7.522798 7.323878 7.871943 23 C 9.169363 7.597787 7.555069 7.514600 7.902860 24 C 8.297950 6.772605 6.532880 6.569563 6.831072 25 C 7.331665 5.582474 5.284246 5.209774 5.523475 26 C 3.187089 2.502826 1.520208 2.534755 3.001390 27 C 3.557521 3.558767 2.529382 3.631769 3.688125 28 C 4.185428 4.691581 3.804259 4.784191 4.697674 29 C 4.494132 5.048808 4.347020 5.135727 5.138162 30 C 4.200514 4.366724 3.844401 4.425717 4.666243 31 C 3.551872 3.092123 2.557075 3.118733 3.625089 32 H 3.131246 4.454038 5.157542 6.595831 7.552597 33 H 1.080664 2.847597 3.526524 4.801368 5.821339 34 H 4.364743 2.663511 1.921354 2.472135 3.048942 35 H 4.863027 2.745062 2.170143 1.093044 2.158205 36 H 8.081081 5.685935 5.840125 4.953267 5.697654 37 H 8.534815 6.468573 6.753666 6.299220 7.052476 38 H 9.998033 8.254006 8.482715 8.257840 8.857733 39 H 8.554660 7.242240 6.880378 7.045075 7.164538 40 H 6.798186 5.117217 4.578734 4.582193 4.735978 41 H 3.863774 3.802599 2.722959 3.875162 3.838175 42 H 5.318137 6.093954 5.431341 6.189486 6.109495 43 H 4.863885 5.049451 4.694523 5.099556 5.379638 44 H 2.727866 1.090508 2.193506 2.811139 4.225810 45 H 3.309894 1.091115 2.181702 2.753212 4.188190 46 H 5.988419 4.210902 2.772400 2.166508 1.092399 47 H 6.772869 4.711506 3.507575 2.172276 1.092945 48 H 5.768976 4.233587 2.815855 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726416 6.610153 5.692775 0.000000 20 C 3.590448 2.535615 1.466761 4.226117 0.000000 21 C 4.716929 3.032160 2.500745 3.716796 1.403202 22 C 5.971900 4.410158 3.771767 2.451250 2.424116 23 C 6.314502 5.205639 4.263852 1.428932 2.797185 24 C 5.532192 4.942879 3.760028 2.451194 2.424734 25 C 4.148585 3.760438 2.481919 3.717147 1.402993 26 C 3.850543 6.217396 5.715598 10.202034 6.705089 27 C 4.868773 7.214292 6.515894 10.419011 7.308431 28 C 6.129091 8.515550 7.875195 11.751062 8.693014 29 C 6.577131 8.977059 8.523960 12.809245 9.494925 30 C 5.864790 8.201905 7.933823 12.641622 9.044845 31 C 4.514012 6.830176 6.574583 11.406408 7.713088 32 H 6.758710 7.926867 7.031297 8.800941 7.105710 33 H 5.676862 7.564049 7.156354 11.193140 8.008729 34 H 2.412579 4.131547 3.108342 7.020824 3.706416 35 H 2.121051 4.272452 4.332268 9.781110 5.694182 36 H 3.491442 1.081058 2.215522 6.611645 2.942264 37 H 4.824478 2.746881 2.727973 4.584403 2.163215 38 H 6.862376 5.077626 4.648240 2.673125 3.409001 39 H 6.175216 5.882383 4.631249 2.673440 3.409764 40 H 3.766964 4.026881 2.681387 4.593311 2.152999 41 H 4.889193 7.110243 6.236239 9.646789 6.839688 42 H 7.644923 10.048577 9.603924 13.824365 10.567540 43 H 6.510090 8.765729 8.639057 13.542078 9.826074 44 H 3.359280 5.080065 4.953188 9.799772 6.063420 45 H 2.559112 3.872547 3.486212 8.044699 4.415632 46 H 2.756284 4.797752 4.168789 8.517904 5.050190 47 H 2.702931 4.532663 4.420975 9.432968 5.596819 48 H 3.435156 5.726838 5.396878 10.189247 6.502773 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411228 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967979 8.999644 8.949175 7.849387 6.649529 27 C 8.626951 9.520549 9.268556 8.057354 6.989105 28 C 10.013249 10.904851 10.627428 9.395438 8.354286 29 C 10.780189 11.772928 11.622212 10.444002 9.319458 30 C 10.267463 11.363565 11.376842 10.291308 9.073639 31 C 8.911900 10.034653 10.110749 9.076578 7.823969 32 H 7.865383 8.297418 8.020969 7.270814 6.783068 33 H 9.012762 9.970619 10.030389 9.139846 8.091161 34 H 5.029806 5.920528 5.767949 4.661176 3.470787 35 H 6.797959 8.064103 8.383658 7.524502 6.151328 36 H 2.940043 4.261536 5.278861 5.290431 4.290539 37 H 1.085433 2.135515 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144949 1.084694 41 H 8.174258 8.951525 8.567819 7.305557 6.341033 42 H 11.858755 12.839033 12.658812 11.460791 10.359802 43 H 11.003319 12.152300 12.248384 11.207900 9.956661 44 H 7.008995 8.164331 8.485002 7.726781 6.498039 45 H 5.334388 6.431921 6.740071 6.042505 4.861858 46 H 6.414691 7.393624 7.255640 6.089194 4.861871 47 H 6.811100 7.960421 8.092334 7.110068 5.798248 48 H 7.818067 8.910432 8.888892 7.764422 6.488264 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507300 5.412230 6.187553 6.972854 7.047377 33 H 3.029398 3.508776 3.876228 3.858899 3.416972 34 H 3.192587 3.612352 4.998960 5.878808 5.632094 35 H 2.761866 4.048080 5.009122 5.062321 4.101980 36 H 7.271814 8.289961 9.586953 10.019027 9.199573 37 H 8.272367 9.073387 10.446772 11.099634 10.461949 38 H 9.975264 10.539594 11.924885 12.764242 12.310583 39 H 8.075251 8.096819 9.378973 10.520018 10.510153 40 H 5.840290 6.067376 7.410400 8.422124 8.265131 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383489 2.165420 1.084906 44 H 2.739428 3.977594 4.907962 4.960367 4.030940 45 H 3.453173 4.465100 5.683947 6.108619 5.413807 46 H 3.330034 3.685490 4.786078 5.491233 5.257725 47 H 4.009206 4.748954 5.679607 6.002461 5.433544 48 H 2.665091 3.207623 3.966939 4.283529 3.885934 31 32 33 34 35 31 C 0.000000 32 H 6.363735 0.000000 33 H 2.966036 4.162851 0.000000 34 H 4.428285 4.985622 4.936296 0.000000 35 H 2.822193 7.099961 4.713789 3.478325 0.000000 36 H 7.829353 8.731964 8.488231 5.171439 5.219357 37 H 9.082496 8.325756 9.186866 5.558688 6.815444 38 H 10.966880 9.046319 10.806828 6.942789 8.936767 39 H 9.374285 7.323932 9.421133 4.961533 8.060669 40 H 7.073769 6.435768 7.515801 2.703042 5.604243 41 H 3.371248 5.057622 4.094049 3.176233 4.531426 42 H 3.392061 7.729952 4.620950 6.934223 6.071506 43 H 2.137773 7.851819 3.940335 6.552803 4.572820 44 H 2.797353 5.163322 2.684256 3.641854 2.564916 45 H 4.096414 4.613591 3.793028 2.552825 3.055633 46 H 4.260106 7.310225 6.158654 2.615572 3.063796 47 H 4.433334 8.529888 6.745866 3.862378 2.517328 48 H 3.079622 7.765002 5.621529 3.717257 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324845 0.000000 38 H 4.726961 2.462525 0.000000 39 H 6.304209 4.963924 4.307899 0.000000 40 H 4.757361 4.302272 4.962781 2.477741 0.000000 41 H 8.185448 8.732001 9.991584 7.243206 5.377438 42 H 11.087160 12.184157 13.834830 11.494573 9.442843 43 H 9.714935 11.114603 13.068615 11.478518 9.188233 44 H 5.965974 7.011595 8.965293 8.253405 6.074685 45 H 4.771305 5.428329 7.243976 6.627386 4.575215 46 H 5.813990 6.860846 8.424719 6.308649 3.967741 47 H 5.432688 7.011837 8.900466 7.515355 5.117007 48 H 6.732076 8.111633 9.907422 8.018038 5.634602 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465625 5.956982 4.509836 0.000000 45 H 4.539662 7.164247 6.067669 1.773165 0.000000 46 H 3.523838 6.455146 6.092755 4.758795 4.400551 47 H 4.916976 6.925707 6.014404 4.911379 4.844922 48 H 3.563084 5.188412 4.586176 4.420201 4.745669 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327057 0.0737501 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8659479375 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8115414962 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= -0.000023 -0.000003 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3130. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3119 1652. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3130. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2391 71. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000228 -0.000003049 -0.000001853 2 9 -0.000000500 -0.000001582 -0.000001050 3 9 0.000002220 0.000002614 0.000001231 4 8 0.000000631 0.000000885 0.000000081 5 7 -0.000002149 0.000001023 0.000000729 6 7 -0.000001983 0.000001208 0.000001237 7 7 -0.000002921 0.000002131 0.000001703 8 7 0.000000288 -0.000000900 -0.000000648 9 7 0.000000077 0.000001984 0.000001189 10 6 -0.000002775 0.000002315 0.000002203 11 6 -0.000002457 0.000001031 0.000001206 12 6 -0.000001432 -0.000000469 0.000000009 13 6 0.000000181 -0.000000067 -0.000000174 14 6 0.000000737 -0.000001310 -0.000000927 15 6 0.000002284 -0.000001022 -0.000001024 16 6 0.000000357 -0.000001737 -0.000001157 17 6 -0.000000434 -0.000002506 -0.000001650 18 6 0.000000090 -0.000001401 -0.000000781 19 6 0.000000185 0.000001400 0.000000917 20 6 0.000000030 -0.000000667 -0.000000385 21 6 -0.000000713 -0.000001012 -0.000000667 22 6 -0.000000493 -0.000000467 -0.000000161 23 6 -0.000000055 0.000000740 0.000000493 24 6 0.000000756 0.000001099 0.000000570 25 6 0.000000750 0.000000378 0.000000122 26 6 0.000000575 0.000000151 0.000000108 27 6 0.000001249 0.000001230 0.000000565 28 6 0.000001237 0.000001621 0.000000908 29 6 0.000001198 0.000000853 0.000000289 30 6 0.000000525 -0.000000244 -0.000000218 31 6 0.000000043 -0.000000473 -0.000000349 32 1 -0.000002957 0.000003074 0.000002474 33 1 -0.000002256 0.000000698 0.000000903 34 1 0.000000621 0.000000330 0.000000329 35 1 0.000000334 -0.000002007 -0.000001321 36 1 -0.000000644 -0.000003158 -0.000001851 37 1 -0.000001299 -0.000001862 -0.000000964 38 1 -0.000001224 -0.000000672 -0.000000216 39 1 0.000001373 0.000001920 0.000000998 40 1 0.000001318 0.000000717 0.000000196 41 1 0.000001456 0.000001829 0.000000936 42 1 0.000001350 0.000001137 0.000000516 43 1 0.000000130 -0.000000816 -0.000000543 44 1 -0.000001827 -0.000001038 -0.000000342 45 1 -0.000001697 -0.000000542 -0.000000044 46 1 0.000002727 -0.000000441 -0.000000763 47 1 0.000002720 -0.000001963 -0.000001736 48 1 0.000002603 -0.000000963 -0.000001090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003158 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 0.000000351 RMS 0.000000062 Search for a local minimum. Step number 179 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 179 DE= -2.77D-11 DEPred=-1.40D-11 R= 1.98D+00 Trust test= 1.98D+00 RLast= 8.80D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-4.99095631D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.39759522D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002434 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 0.00000 0.00000 0.00000 0.00000 3.27922 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R4 2.54428 0.00000 0.00000 0.00000 0.00000 2.54429 R5 2.65515 0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.84976 0.00000 0.00000 0.00000 0.00000 1.84976 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54119 -0.00000 0.00000 -0.00000 -0.00000 2.54119 R9 2.72580 0.00000 0.00000 -0.00000 -0.00000 2.72580 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49830 -0.00000 0.00000 -0.00000 -0.00000 2.49830 R13 2.46475 -0.00000 0.00000 -0.00000 -0.00000 2.46475 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06076 -0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06555 0.00000 0.00000 -0.00000 -0.00000 2.06555 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70029 0.00000 0.00000 0.00000 0.00000 2.70029 R33 2.65167 -0.00000 0.00000 -0.00000 -0.00000 2.65167 R34 2.65127 -0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65140 -0.00000 0.00000 -0.00000 -0.00000 2.65140 R38 2.05055 -0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64971 -0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 -0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 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 1.56443 0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85047 0.00000 0.00000 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0.00000 0.03242 D103 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D104 3.13693 0.00000 0.00000 -0.00000 -0.00000 3.13693 D105 -0.02773 -0.00000 0.00000 -0.00000 -0.00000 -0.02773 D106 3.10241 -0.00000 0.00000 -0.00000 -0.00000 3.10240 D107 -3.13141 -0.00000 0.00000 0.00000 0.00000 -3.13141 D108 -0.00128 -0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.13922 -0.00000 0.00000 -0.00000 -0.00000 3.13922 D110 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D111 0.00334 -0.00000 0.00000 -0.00000 -0.00000 0.00334 D112 -3.13584 0.00000 0.00000 0.00000 0.00000 -3.13584 D113 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D114 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D115 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 D116 3.14016 0.00000 0.00000 0.00000 0.00000 3.14016 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D120 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13079 0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.431150D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995442 7.984301 6.706316 2 9 0 -2.014302 10.796734 2.824209 3 9 0 2.463746 9.476362 0.054286 4 8 0 1.049215 8.394194 4.507369 5 7 0 1.083032 11.160040 5.095507 6 7 0 2.108703 10.875576 5.924529 7 7 0 2.700845 12.490061 4.453913 8 7 0 -0.529432 7.361494 6.476605 9 7 0 3.814983 4.264222 11.912592 10 6 0 3.051101 11.699998 5.501640 11 6 0 1.454050 12.115008 4.224471 12 6 0 -0.144468 10.404107 5.144609 13 6 0 -0.084089 9.167660 4.204844 14 6 0 -1.387653 8.322018 4.372606 15 6 0 -1.376625 7.099754 3.447388 16 6 0 -1.519683 7.874236 5.800091 17 6 0 -2.201415 7.296721 8.061962 18 6 0 -0.888169 7.035719 7.764636 19 6 0 3.016084 4.736446 11.211059 20 6 0 0.111761 6.450621 8.664184 21 6 0 -0.089854 6.417307 10.052426 22 6 0 0.857271 5.852851 10.892013 23 6 0 2.034525 5.316014 10.349379 24 6 0 2.251845 5.351019 8.964598 25 6 0 1.295141 5.914784 8.134202 26 6 0 0.062860 9.644520 2.768863 27 6 0 1.203653 9.323510 2.033393 28 6 0 1.350577 9.800496 0.738776 29 6 0 0.394186 10.599687 0.128432 30 6 0 -0.749339 10.926287 0.851622 31 6 0 -0.894013 10.448220 2.145031 32 1 0 4.024369 11.736144 5.972221 33 1 0 0.792759 12.501757 3.462269 34 1 0 0.850016 7.941962 5.352327 35 1 0 -2.242498 8.956743 4.125404 36 1 0 -2.739546 7.104416 8.979633 37 1 0 -0.985671 6.851878 10.484659 38 1 0 0.697492 5.832420 11.965098 39 1 0 3.163807 4.934622 8.549071 40 1 0 1.454550 5.937029 7.061515 41 1 0 1.972611 8.706132 2.481048 42 1 0 0.543397 10.955661 -0.885222 43 1 0 -1.529817 11.547838 0.425535 44 1 0 -0.974930 11.057085 4.874127 45 1 0 -0.276420 10.078951 6.177757 46 1 0 -0.498368 6.482903 3.651090 47 1 0 -2.273727 6.494757 3.601388 48 1 0 -1.346470 7.412749 2.400486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893176 0.000000 3 F 8.733755 5.428514 0.000000 4 O 4.621972 4.241505 4.796033 0.000000 5 N 5.414238 3.858014 5.491362 2.827889 0.000000 6 N 5.918019 5.159203 6.045131 3.047641 1.349147 7 N 7.604135 5.268388 5.338101 4.416658 2.190415 8 N 2.553793 5.229312 7.394455 2.726992 4.351600 9 N 9.344848 12.619548 13.023504 8.918715 10.074151 10 C 7.198495 5.800244 5.912969 3.990547 2.080816 11 C 6.558984 3.965861 5.037100 3.753449 1.344738 12 C 4.052461 3.005777 5.794384 2.422954 1.442429 13 C 4.016675 2.878499 4.879948 1.405044 2.474880 14 C 2.853987 2.985706 5.900311 2.441659 3.831611 15 C 3.744810 3.802978 5.648881 2.946835 5.025150 16 C 1.735287 4.200181 7.172781 2.922452 4.250538 17 C 1.714940 6.302314 9.520370 4.940261 5.874750 18 C 2.541740 6.310406 8.754517 4.026003 5.293383 19 C 8.184113 11.505266 12.134475 7.885883 9.077402 20 C 3.979965 7.583808 9.424292 4.683525 5.988109 21 C 4.700464 8.667757 10.762969 5.996100 6.959901 22 C 6.075074 9.888244 11.539797 6.874514 7.862360 23 C 6.759603 10.151822 11.112231 6.676460 7.915880 24 C 6.290311 9.249875 9.821253 5.529386 7.076772 25 C 4.973012 7.936112 8.907049 4.400212 6.065589 26 C 5.254815 2.375976 3.627872 2.357672 2.958180 27 C 6.423557 3.626433 2.351183 2.647270 3.572665 28 C 7.602498 4.082148 1.346378 4.033708 4.571767 29 C 7.848464 3.620339 2.355936 4.946549 5.045824 30 C 6.926594 2.346916 3.614131 4.796956 4.628476 31 C 5.593945 1.355652 4.073115 3.684535 3.622251 32 H 7.993307 6.874447 6.524117 4.708074 3.122816 33 H 6.729169 3.345716 4.853819 4.246184 2.133525 34 H 4.077086 4.769217 5.746977 0.978850 3.236708 35 H 2.858964 2.265116 6.244417 3.361210 4.105456 36 H 2.451050 7.214460 10.600103 6.001615 6.793131 37 H 4.426899 8.677700 11.295091 6.499808 7.202969 38 H 6.776661 10.749609 12.580358 7.893295 8.701922 39 H 7.115661 9.692844 9.658099 5.724989 7.417046 40 H 4.911202 7.321504 7.914961 3.567298 5.593126 41 H 6.561667 4.514848 2.592999 2.248542 3.694376 42 H 8.887284 4.508543 2.599758 5.991411 6.008503 43 H 7.368519 2.559789 4.514131 5.766996 5.365259 44 H 4.108696 2.313059 6.128136 3.364916 2.072394 45 H 3.472753 3.844702 6.735616 2.717703 2.046492 46 H 4.221845 4.646604 5.538224 2.604086 5.144199 47 H 3.518550 4.379305 6.626881 3.933269 5.938442 48 H 4.646069 3.475183 4.927565 3.337888 5.216111 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428692 6.389693 0.000000 9 N 9.081756 11.159643 7.616889 0.000000 10 C 1.321598 1.358164 5.709062 9.847568 0.000000 11 C 2.203397 1.322046 5.621583 11.239041 2.086615 12 C 2.430501 3.595007 3.343636 9.958968 3.466766 13 C 3.268429 4.342378 2.936233 9.932565 4.233655 14 C 4.599308 5.839094 2.466973 10.019208 5.691046 15 C 5.704434 6.833320 3.156326 10.327280 6.707231 16 C 4.710490 6.397726 1.304289 8.879951 5.968048 17 C 5.996160 8.001309 2.305012 7.760184 7.316627 18 C 5.206893 7.320639 1.376171 6.856120 6.511106 19 C 8.152279 10.289652 6.471215 1.163350 9.004985 20 C 5.574380 7.804138 2.454857 5.389467 6.796864 21 C 6.461374 8.718354 3.724408 4.831537 7.647358 22 C 7.174242 9.428704 4.867729 3.509044 8.249736 23 C 7.105880 9.309536 5.075062 2.592283 8.080177 24 C 6.307395 8.456583 4.238823 3.509302 7.276017 25 C 5.491265 7.665168 2.858263 4.832204 6.594125 26 C 3.957171 4.230303 4.394356 11.253170 4.541217 27 C 4.285903 4.257646 5.157056 11.402369 4.592330 28 C 5.350009 4.781133 6.511977 12.711326 5.402293 29 C 6.050655 5.253949 7.185976 13.809649 6.094362 30 C 5.822831 5.227395 6.663073 13.695299 6.055133 31 C 4.845982 4.735299 5.331353 12.482857 5.328949 32 H 2.100625 2.150666 6.334751 9.547852 1.081667 33 H 3.230929 2.150416 6.103828 12.181904 3.146738 34 H 3.243116 4.991785 1.871850 8.084174 4.357741 35 H 5.084459 6.085137 3.317763 10.924886 6.118959 36 H 6.860089 8.892984 3.349006 7.722099 8.169909 37 H 6.823495 9.041538 4.066001 5.637485 8.039296 38 H 7.994586 10.235013 5.828119 3.490094 9.041252 39 H 6.580001 8.606354 4.881070 3.490951 7.420907 40 H 5.109784 7.162058 2.511455 5.648263 6.180129 41 H 4.072170 4.329047 4.902320 10.586733 4.387522 42 H 6.987797 5.959474 8.262294 14.807521 6.901784 43 H 6.627948 5.917272 7.425745 14.614049 6.839210 44 H 3.262680 3.967534 4.052627 10.891567 4.125050 45 H 2.527359 4.201095 2.745523 9.134494 3.762622 46 H 5.591147 6.853134 2.959125 9.580186 6.575816 47 H 6.617722 7.836889 3.472847 10.541527 7.685004 48 H 6.028953 6.810024 4.157514 11.270936 6.880138 11 12 13 14 15 11 C 0.000000 12 C 2.515770 0.000000 13 C 3.324623 1.554222 0.000000 14 C 4.741729 2.544915 1.562861 0.000000 15 C 5.811140 3.913760 2.553551 1.532996 0.000000 16 C 5.413854 2.953154 2.505731 1.501884 2.481028 17 C 7.162726 4.732634 4.781301 3.914689 4.691840 18 C 6.619511 4.331705 4.226563 3.661955 4.345264 19 C 10.280833 8.883315 8.850637 8.888963 9.227985 20 C 7.321070 5.299350 5.225549 4.916097 5.463664 21 C 8.295330 6.323308 6.462096 6.129646 6.763730 22 C 9.166617 7.399328 7.522789 7.323874 7.871944 23 C 9.169393 7.597785 7.555066 7.514598 7.902858 24 C 8.298000 6.772615 6.532885 6.569563 6.831066 25 C 7.331713 5.582487 5.284253 5.209775 5.523469 26 C 3.187086 2.502825 1.520208 2.534757 3.001391 27 C 3.557524 3.558762 2.529381 3.631773 3.688131 28 C 4.185421 4.691575 3.804258 4.784195 4.697682 29 C 4.494112 5.048805 4.347020 5.135732 5.138168 30 C 4.200487 4.366725 3.844402 4.425720 4.666246 31 C 3.551852 3.092125 2.557077 3.118735 3.625089 32 H 3.131246 4.454039 5.157534 6.595832 7.552590 33 H 1.080664 2.847595 3.526540 4.801368 5.821347 34 H 4.364771 2.663514 1.921355 2.472137 3.048941 35 H 4.863016 2.745063 2.170144 1.093044 2.158205 36 H 8.081079 5.685930 5.840123 4.953268 5.697658 37 H 8.534796 6.468546 6.753649 6.299214 7.052480 38 H 9.998029 8.253986 8.482702 8.257836 8.857735 39 H 8.554728 7.242259 6.880389 7.045076 7.164530 40 H 6.798252 5.117242 4.578750 4.582196 4.735968 41 H 3.863789 3.802592 2.722957 3.875166 3.838183 42 H 5.318114 6.093951 5.431341 6.189490 6.109502 43 H 4.863852 5.049453 4.694524 5.099559 5.379639 44 H 2.727857 1.090508 2.193505 2.811131 4.225803 45 H 3.309892 1.091115 2.181703 2.753221 4.188195 46 H 5.988432 4.210901 2.772399 2.166508 1.092399 47 H 6.772870 4.711506 3.507575 2.172276 1.092945 48 H 5.768975 4.233586 2.815853 2.172032 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726415 6.610153 5.692775 0.000000 20 C 3.590448 2.535615 1.466760 4.226117 0.000000 21 C 4.716927 3.032162 2.500745 3.716797 1.403202 22 C 5.971899 4.410160 3.771767 2.451250 2.424116 23 C 6.314501 5.205639 4.263852 1.428933 2.797185 24 C 5.532191 4.942877 3.760028 2.451194 2.424733 25 C 4.148585 3.760435 2.481918 3.717147 1.402993 26 C 3.850545 6.217395 5.715597 10.202030 6.705087 27 C 4.868775 7.214292 6.515892 10.419003 7.308427 28 C 6.129093 8.515550 7.875194 11.751053 8.693010 29 C 6.577134 8.977061 8.523961 12.809238 9.494923 30 C 5.864793 8.201907 7.933824 12.641617 9.044844 31 C 4.514014 6.830177 6.574584 11.406406 7.713088 32 H 6.758733 7.926908 7.031342 8.801013 7.105766 33 H 5.676861 7.564037 7.156357 11.193167 8.008740 34 H 2.412583 4.131548 3.108343 7.020821 3.706415 35 H 2.121051 4.272452 4.332268 9.781109 5.694181 36 H 3.491443 1.081058 2.215521 6.611643 2.942263 37 H 4.824475 2.746886 2.727972 4.584403 2.163214 38 H 6.862374 5.077629 4.648240 2.673125 3.409001 39 H 6.175217 5.882381 4.631248 2.673439 3.409764 40 H 3.766964 4.026877 2.681386 4.593311 2.152999 41 H 4.889194 7.110241 6.236236 9.646778 6.839683 42 H 7.644927 10.048579 9.603925 13.824357 10.567538 43 H 6.510093 8.765732 8.639058 13.542075 9.826074 44 H 3.359269 5.080048 4.953175 9.799764 6.063409 45 H 2.559122 3.872549 3.486212 8.044692 4.415628 46 H 2.756283 4.797756 4.168790 8.517900 5.050189 47 H 2.702931 4.532669 4.420977 9.432966 5.596820 48 H 3.435155 5.726841 5.396879 10.189243 6.502772 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411227 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967969 8.999634 8.949171 7.849391 6.649535 27 C 8.626939 9.520536 9.268549 8.057356 6.989109 28 C 10.013236 10.904837 10.627421 9.395439 8.354290 29 C 10.780179 11.772917 11.622206 10.444004 9.319463 30 C 10.267455 11.363556 11.376839 10.291311 9.073645 31 C 8.911892 10.034645 10.110747 9.076583 7.823976 32 H 7.865426 8.297469 8.021039 7.270899 6.783146 33 H 9.012753 9.970618 10.030413 9.139891 8.091203 34 H 5.029797 5.920520 5.767946 4.661180 3.470794 35 H 6.797955 8.064100 8.383657 7.524503 6.151330 36 H 2.940046 4.261538 5.278859 5.290426 4.290534 37 H 1.085433 2.135516 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144950 1.084695 41 H 8.174243 8.951510 8.567810 7.305557 6.341036 42 H 11.858745 12.839021 12.658806 11.460792 10.359806 43 H 11.003312 12.152293 12.248382 11.207904 9.956667 44 H 7.008971 8.164310 8.484993 7.726785 6.498043 45 H 5.334369 6.431903 6.740064 6.042510 4.861868 46 H 6.414693 7.393625 7.255636 6.089186 4.861864 47 H 6.811108 7.960427 8.092333 7.110060 5.798240 48 H 7.818068 8.910432 8.888889 7.764416 6.488259 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789203 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507263 5.412171 6.187475 6.972778 7.047318 33 H 3.029418 3.508814 3.876260 3.858912 3.416965 34 H 3.192586 3.612348 4.998956 5.878806 5.632094 35 H 2.761869 4.048084 5.009128 5.062327 4.101985 36 H 7.271814 8.289961 9.586953 10.019029 9.199575 37 H 8.272351 9.073368 10.446753 11.099618 10.461935 38 H 9.975249 10.539576 11.924867 12.764227 12.310571 39 H 8.075260 8.096827 9.378979 10.520025 10.510162 40 H 5.840304 6.067389 7.410413 8.422137 8.265143 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383488 2.165421 1.084906 44 H 2.739432 3.977597 4.907966 4.960374 4.030949 45 H 3.453173 4.465093 5.683940 6.108618 5.413811 46 H 3.330034 3.685495 4.786084 5.491237 5.257726 47 H 4.009207 4.748961 5.679616 6.002469 5.433547 48 H 2.665092 3.207631 3.966948 4.283537 3.885936 31 32 33 34 35 31 C 0.000000 32 H 6.363695 0.000000 33 H 2.966030 4.162851 0.000000 34 H 4.428286 4.985639 4.936328 0.000000 35 H 2.822197 7.099959 4.713773 3.478328 0.000000 36 H 7.829355 8.732009 8.488214 5.171440 5.219358 37 H 9.082482 8.325783 9.186834 5.558675 6.815438 38 H 10.966868 9.046360 10.806814 6.942778 8.936763 39 H 9.374295 7.324031 9.421198 4.961542 8.060671 40 H 7.073783 6.435857 7.515863 2.703061 5.604246 41 H 3.371248 5.057565 4.094096 3.176227 4.531430 42 H 3.392062 7.729867 4.620961 6.934221 6.071513 43 H 2.137773 7.851761 3.940314 6.552803 4.572824 44 H 2.797361 5.163324 2.684240 3.641853 2.564908 45 H 4.096421 4.613601 3.793021 2.552825 3.055645 46 H 4.260105 7.310222 6.158675 2.615569 3.063796 47 H 4.433334 8.529888 6.745868 3.862378 2.517328 48 H 3.079620 7.764982 5.621538 3.717255 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324857 0.000000 38 H 4.726966 2.462525 0.000000 39 H 6.304203 4.963924 4.307898 0.000000 40 H 4.757353 4.302272 4.962781 2.477742 0.000000 41 H 8.185446 8.731981 9.991563 7.243213 5.377452 42 H 11.087163 12.184141 13.834814 11.494580 9.442855 43 H 9.714939 11.114590 13.068604 11.478527 9.188245 44 H 5.965956 7.011558 8.965265 8.253418 6.074702 45 H 4.771305 5.428300 7.243952 6.627398 4.575237 46 H 5.813994 6.860851 8.424721 6.308639 3.967728 47 H 5.432696 7.011850 8.900476 7.515342 5.116990 48 H 6.732080 8.111635 9.907423 8.018031 5.634594 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465625 5.956989 4.509846 0.000000 45 H 4.539651 7.164245 6.067676 1.773165 0.000000 46 H 3.523845 6.455151 6.092755 4.758789 4.400553 47 H 4.916984 6.925715 6.014405 4.911371 4.844931 48 H 3.563093 5.188420 4.586176 4.420196 4.745674 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327058 0.0737500 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8660659986 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8116595061 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= 0.000023 0.000003 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 583. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3144 1673. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 583. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2270 255. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000203 -0.000002980 -0.000001911 2 9 -0.000000496 -0.000001609 -0.000000789 3 9 0.000002009 0.000002642 0.000001359 4 8 0.000000622 0.000000607 0.000000668 5 7 -0.000001925 0.000000354 0.000000874 6 7 -0.000002511 0.000001668 0.000001403 7 7 -0.000002722 0.000002179 0.000002051 8 7 0.000000586 -0.000000874 -0.000000638 9 7 0.000000178 0.000001962 0.000001278 10 6 -0.000002662 0.000002285 0.000001704 11 6 -0.000002309 0.000001261 0.000001105 12 6 -0.000001421 -0.000000254 0.000000035 13 6 0.000000084 -0.000000266 -0.000000086 14 6 0.000000784 -0.000001279 -0.000000996 15 6 0.000002309 -0.000001270 -0.000001260 16 6 0.000000377 -0.000001513 -0.000001045 17 6 -0.000000295 -0.000002590 -0.000001466 18 6 -0.000000055 -0.000001376 -0.000000991 19 6 0.000000025 0.000001404 0.000000832 20 6 0.000000025 -0.000000684 -0.000000486 21 6 -0.000000675 -0.000001104 -0.000000433 22 6 -0.000000845 -0.000000297 -0.000000086 23 6 0.000000214 0.000000659 0.000000368 24 6 0.000000840 0.000001090 0.000000538 25 6 0.000000787 0.000000439 0.000000125 26 6 0.000000418 0.000000211 -0.000000069 27 6 0.000001103 0.000001289 0.000000612 28 6 0.000001698 0.000001537 0.000000582 29 6 0.000001042 0.000000870 0.000000403 30 6 0.000000380 -0.000000195 -0.000000223 31 6 0.000000265 -0.000000608 -0.000000388 32 1 -0.000003049 0.000003033 0.000002490 33 1 -0.000002336 0.000000688 0.000000803 34 1 0.000000484 0.000000578 0.000000053 35 1 0.000000374 -0.000001956 -0.000001336 36 1 -0.000000752 -0.000003130 -0.000001903 37 1 -0.000001294 -0.000001906 -0.000000971 38 1 -0.000001240 -0.000000689 -0.000000209 39 1 0.000001380 0.000001943 0.000000969 40 1 0.000001341 0.000000696 0.000000228 41 1 0.000001453 0.000001859 0.000000887 42 1 0.000001381 0.000001147 0.000000448 43 1 0.000000179 -0.000000818 -0.000000553 44 1 -0.000001845 -0.000001004 -0.000000309 45 1 -0.000001719 -0.000000715 -0.000000144 46 1 0.000002692 -0.000000422 -0.000000758 47 1 0.000002732 -0.000001899 -0.000001700 48 1 0.000002589 -0.000000960 -0.000001065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003130 RMS 0.000001348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000393 RMS 0.000000066 Search for a local minimum. Step number 180 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 180 DE= 1.55D-11 DEPred=-1.43D-11 R=-1.08D+00 Trust test=-1.08D+00 RLast= 8.83D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-5.44868952D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.39759561D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002453 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 -0.00000 0.00000 -0.00000 -0.00000 3.27922 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R4 2.54429 -0.00000 0.00000 -0.00000 -0.00000 2.54428 R5 2.65515 -0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.84976 -0.00000 0.00000 -0.00000 -0.00000 1.84976 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54119 0.00000 0.00000 0.00000 0.00000 2.54119 R9 2.72580 -0.00000 0.00000 0.00000 0.00000 2.72580 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49830 0.00000 0.00000 0.00000 0.00000 2.49830 R13 2.46475 0.00000 0.00000 0.00000 0.00000 2.46475 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06076 0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 -0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70029 -0.00000 0.00000 -0.00000 -0.00000 2.70029 R33 2.65167 0.00000 0.00000 0.00000 0.00000 2.65167 R34 2.65127 0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65140 0.00000 0.00000 0.00000 0.00000 2.65140 R38 2.05055 0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64971 0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 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 1.56443 -0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85047 -0.00000 0.00000 -0.00000 -0.00000 1.85047 A3 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11244 -0.00000 0.00000 -0.00000 -0.00000 2.11243 A5 2.25108 0.00000 0.00000 0.00000 0.00000 2.25108 A6 1.78642 0.00000 0.00000 0.00000 0.00000 1.78642 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96125 -0.00000 0.00000 -0.00000 -0.00000 1.96125 A9 2.01067 0.00000 0.00000 -0.00000 -0.00000 2.01067 A10 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A11 2.15103 0.00000 0.00000 0.00000 0.00000 2.15103 A12 1.92756 -0.00000 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 1.94258 0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90267 0.00000 0.00000 0.00000 0.00000 1.90267 A17 1.86640 -0.00000 0.00000 -0.00000 -0.00000 1.86640 A18 1.93474 -0.00000 0.00000 0.00000 0.00000 1.93475 A19 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91787 A20 1.89779 0.00000 0.00000 0.00000 0.00000 1.89779 A21 1.91674 -0.00000 0.00000 -0.00000 -0.00000 1.91674 A22 1.93029 -0.00000 0.00000 0.00000 0.00000 1.93029 A23 1.87349 0.00000 0.00000 0.00000 0.00000 1.87349 A24 1.91044 0.00000 0.00000 -0.00000 -0.00000 1.91044 A25 1.90219 -0.00000 0.00000 0.00000 0.00000 1.90219 A26 1.93024 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A27 1.93973 0.00000 0.00000 0.00000 0.00000 1.93973 A28 1.91418 -0.00000 0.00000 -0.00000 -0.00000 1.91418 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91405 0.00000 0.00000 0.00000 0.00000 1.91405 A31 1.90935 -0.00000 0.00000 0.00000 0.00000 1.90935 A32 1.89582 0.00000 0.00000 -0.00000 -0.00000 1.89582 A33 1.92139 0.00000 0.00000 -0.00000 -0.00000 1.92139 A34 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A35 1.92829 0.00000 0.00000 -0.00000 -0.00000 1.92829 A36 1.89764 0.00000 0.00000 0.00000 0.00000 1.89764 A37 1.89452 0.00000 0.00000 0.00000 0.00000 1.89452 A38 1.89240 0.00000 0.00000 0.00000 0.00000 1.89240 A39 1.98203 0.00000 0.00000 0.00000 0.00000 1.98203 A40 2.15582 -0.00000 0.00000 -0.00000 -0.00000 2.15581 A41 2.14534 -0.00000 0.00000 0.00000 0.00000 2.14534 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10815 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A44 2.24822 0.00000 0.00000 0.00000 0.00000 2.24822 A45 1.99045 0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08372 -0.00000 0.00000 0.00000 0.00000 2.08372 A47 2.20895 -0.00000 0.00000 -0.00000 -0.00000 2.20894 A48 2.11562 -0.00000 0.00000 -0.00000 -0.00000 2.11562 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07813 -0.00000 0.00000 -0.00000 -0.00000 2.07813 A51 2.10696 0.00000 0.00000 0.00000 0.00000 2.10696 A52 2.09791 0.00000 0.00000 0.00000 0.00000 2.09791 A53 2.07814 -0.00000 0.00000 -0.00000 -0.00000 2.07814 A54 2.08860 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A55 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A56 2.09302 0.00000 0.00000 -0.00000 -0.00000 2.09302 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09348 0.00000 0.00000 0.00000 0.00000 2.09348 A59 2.09722 0.00000 0.00000 -0.00000 -0.00000 2.09722 A60 2.08824 -0.00000 0.00000 -0.00000 -0.00000 2.08824 A61 2.09302 0.00000 0.00000 0.00000 0.00000 2.09302 A62 2.10192 -0.00000 0.00000 -0.00000 -0.00000 2.10192 A63 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A64 2.08254 0.00000 0.00000 0.00000 0.00000 2.08254 A65 2.09345 -0.00000 0.00000 -0.00000 -0.00000 2.09345 A66 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A67 2.13671 -0.00000 0.00000 -0.00000 -0.00000 2.13671 A68 2.04572 0.00000 0.00000 0.00000 0.00000 2.04572 A69 2.09382 -0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08747 0.00000 0.00000 0.00000 0.00000 2.08747 A71 2.10189 -0.00000 0.00000 -0.00000 -0.00000 2.10189 A72 2.07048 0.00000 0.00000 0.00000 0.00000 2.07048 A73 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A74 2.13573 -0.00000 0.00000 -0.00000 -0.00000 2.13573 A75 2.06327 0.00000 0.00000 0.00000 0.00000 2.06327 A76 2.10042 -0.00000 0.00000 -0.00000 -0.00000 2.10042 A77 2.11950 0.00000 0.00000 -0.00000 -0.00000 2.11950 A78 2.08233 -0.00000 0.00000 -0.00000 -0.00000 2.08233 A79 2.11930 0.00000 0.00000 -0.00000 -0.00000 2.11929 A80 2.08156 0.00000 0.00000 0.00000 0.00000 2.08156 A81 2.08326 -0.00000 0.00000 -0.00000 -0.00000 2.08326 A82 2.05437 0.00000 0.00000 0.00000 0.00000 2.05437 A83 2.14550 0.00000 0.00000 0.00000 0.00000 2.14550 A84 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14206 -0.00000 0.00000 -0.00000 -0.00000 3.14206 D1 0.00074 -0.00000 0.00000 -0.00000 -0.00000 0.00074 D2 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D3 0.00746 0.00000 0.00000 0.00000 0.00000 0.00746 D4 -3.10984 0.00000 0.00000 -0.00000 -0.00000 -3.10984 D5 1.28385 -0.00000 0.00000 -0.00000 -0.00000 1.28385 D6 -0.82652 -0.00000 0.00000 0.00000 0.00000 -0.82652 D7 -2.93370 0.00000 0.00000 0.00000 0.00000 -2.93370 D8 0.00848 -0.00000 0.00000 -0.00000 -0.00000 0.00848 D9 3.06138 -0.00000 0.00000 0.00000 0.00000 3.06138 D10 -0.01004 0.00000 0.00000 0.00000 0.00000 -0.01004 D11 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D12 -3.05384 -0.00000 0.00000 -0.00000 -0.00000 -3.05385 D13 0.09595 -0.00000 0.00000 -0.00001 -0.00001 0.09595 D14 -1.55450 -0.00000 0.00000 -0.00002 -0.00002 -1.55453 D15 2.58924 -0.00000 0.00000 -0.00003 -0.00003 2.58921 D16 0.54035 -0.00000 0.00000 -0.00003 -0.00003 0.54032 D17 1.47965 -0.00000 0.00000 -0.00002 -0.00002 1.47963 D18 -0.65979 -0.00000 0.00000 -0.00002 -0.00002 -0.65982 D19 -2.70869 -0.00000 0.00000 -0.00002 -0.00002 -2.70871 D20 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00449 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D23 -3.13479 0.00000 0.00000 0.00000 0.00000 -3.13479 D24 0.00667 0.00000 0.00000 -0.00000 -0.00000 0.00667 D25 3.13966 0.00000 0.00000 0.00000 0.00000 3.13966 D26 -0.00881 0.00000 0.00000 0.00000 0.00000 -0.00881 D27 3.13451 0.00000 0.00000 0.00001 0.00001 3.13451 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13811 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0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D121 3.13079 -0.00000 0.00000 0.00000 0.00000 3.13079 D122 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.474883D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995440 7.984301 6.706313 2 9 0 -2.014304 10.796741 2.824214 3 9 0 2.463720 9.476347 0.054262 4 8 0 1.049215 8.394200 4.507365 5 7 0 1.083040 11.160032 5.095515 6 7 0 2.108685 10.875574 5.924570 7 7 0 2.700882 12.490028 4.453943 8 7 0 -0.529429 7.361503 6.476603 9 7 0 3.814988 4.264236 11.912595 10 6 0 3.051103 11.699979 5.501691 11 6 0 1.454090 12.114982 4.224473 12 6 0 -0.144469 10.404112 5.144603 13 6 0 -0.084090 9.167664 4.204838 14 6 0 -1.387653 8.322022 4.372603 15 6 0 -1.376627 7.099757 3.447386 16 6 0 -1.519681 7.874242 5.800089 17 6 0 -2.201414 7.296721 8.061958 18 6 0 -0.888166 7.035724 7.764633 19 6 0 3.016089 4.736459 11.211061 20 6 0 0.111764 6.450627 8.664181 21 6 0 -0.089864 6.417290 10.052422 22 6 0 0.857262 5.852836 10.892009 23 6 0 2.034530 5.316024 10.349379 24 6 0 2.251862 5.351053 8.964600 25 6 0 1.295157 5.914815 8.134203 26 6 0 0.062854 9.644521 2.768855 27 6 0 1.203641 9.323506 2.033379 28 6 0 1.350558 9.800487 0.738759 29 6 0 0.394165 10.599680 0.128420 30 6 0 -0.749354 10.926287 0.851617 31 6 0 -0.894021 10.448223 2.145028 32 1 0 4.024358 11.736123 5.972298 33 1 0 0.792822 12.501724 3.462247 34 1 0 0.850015 7.941970 5.352324 35 1 0 -2.242498 8.956747 4.125402 36 1 0 -2.739547 7.104414 8.979627 37 1 0 -0.985692 6.851839 10.484653 38 1 0 0.697473 5.832386 11.965092 39 1 0 3.163835 4.934676 8.549076 40 1 0 1.454576 5.937078 7.061519 41 1 0 1.972600 8.706125 2.481030 42 1 0 0.543370 10.955651 -0.885236 43 1 0 -1.529832 11.547840 0.425534 44 1 0 -0.974922 11.057098 4.874114 45 1 0 -0.276433 10.078955 6.177749 46 1 0 -0.498371 6.482905 3.651088 47 1 0 -2.273729 6.494761 3.601390 48 1 0 -1.346475 7.412750 2.400483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893173 0.000000 3 F 8.733751 5.428514 0.000000 4 O 4.621972 4.241503 4.796039 0.000000 5 N 5.414235 3.858022 5.491384 2.827878 0.000000 6 N 5.917996 5.159212 6.045197 3.047649 1.349147 7 N 7.604133 5.268416 5.338137 4.416635 2.190415 8 N 2.553793 5.229308 7.394455 2.726991 4.351584 9 N 9.344848 12.619546 13.023520 8.918718 10.074131 10 C 7.198476 5.800265 5.913040 3.990541 2.080815 11 C 6.558991 3.965885 5.037103 3.753421 1.344738 12 C 4.052464 3.005769 5.794391 2.422953 1.442429 13 C 4.016675 2.878496 4.879949 1.405045 2.474879 14 C 2.853986 2.985706 5.900306 2.441658 3.831609 15 C 3.744807 3.802982 5.648871 2.946837 5.025150 16 C 1.735287 4.200177 7.172778 2.922450 4.250529 17 C 1.714940 6.302310 9.520369 4.940261 5.874742 18 C 2.541740 6.310403 8.754519 4.026003 5.293370 19 C 8.184114 11.505263 12.134488 7.885886 9.077382 20 C 3.979965 7.583805 9.424297 4.683525 5.988092 21 C 4.700463 8.667760 10.762984 5.996110 6.959902 22 C 6.075073 9.888247 11.539814 6.874523 7.862357 23 C 6.759603 10.151819 11.112242 6.676462 7.915860 24 C 6.290313 9.249867 9.821255 5.529380 7.076736 25 C 4.973014 7.936102 8.907047 4.400203 6.065551 26 C 5.254814 2.375976 3.627872 2.357674 2.958192 27 C 6.423555 3.626432 2.351183 2.647275 3.572681 28 C 7.602495 4.082149 1.346378 4.033713 4.571789 29 C 7.848458 3.620339 2.355936 4.946553 5.045847 30 C 6.926590 2.346917 3.614131 4.796958 4.628496 31 C 5.593942 1.355652 4.073115 3.684536 3.622267 32 H 7.993280 6.874468 6.524210 4.708074 3.122816 33 H 6.729190 3.345745 4.853779 4.246147 2.133525 34 H 4.077083 4.769212 5.746983 0.978850 3.236691 35 H 2.858963 2.265115 6.244410 3.361210 4.105459 36 H 2.451049 7.214456 10.600103 6.001616 6.793124 37 H 4.426897 8.677709 11.295111 6.499823 7.202984 38 H 6.776659 10.749615 12.580379 7.893308 8.701928 39 H 7.115663 9.692831 9.658095 5.724976 7.416997 40 H 4.911206 7.321490 7.914950 3.567278 5.593072 41 H 6.561666 4.514848 2.592999 2.248549 3.694389 42 H 8.887278 4.508544 2.599758 5.991415 6.008528 43 H 7.368514 2.559790 4.514131 5.766998 5.365279 44 H 4.108713 2.313048 6.128132 3.364916 2.072396 45 H 3.472745 3.844686 6.735626 2.717706 2.046491 46 H 4.221842 4.646607 5.538215 2.604089 5.144196 47 H 3.518543 4.379309 6.626869 3.933271 5.938440 48 H 4.646066 3.475190 4.927552 3.337892 5.216116 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428666 6.389666 0.000000 9 N 9.081723 11.159587 7.616891 0.000000 10 C 1.321598 1.358164 5.709032 9.847511 0.000000 11 C 2.203397 1.322046 5.621566 11.239006 2.086615 12 C 2.430500 3.595007 3.343635 9.958970 3.466765 13 C 3.268440 4.342375 2.936232 9.932569 4.233661 14 C 4.599306 5.839093 2.466974 10.019210 5.691045 15 C 5.704441 6.833320 3.156328 10.327284 6.707236 16 C 4.710471 6.397714 1.304290 8.879952 5.968029 17 C 5.996129 8.001295 2.305012 7.760184 7.316596 18 C 5.206861 7.320613 1.376171 6.856121 6.511070 19 C 8.152245 10.289599 6.471216 1.163350 9.004929 20 C 5.574344 7.804102 2.454857 5.389468 6.796819 21 C 6.461352 8.718336 3.724411 4.831537 7.647328 22 C 7.174218 9.428678 4.867731 3.509043 8.249700 23 C 7.105844 9.309486 5.075063 2.592283 8.080123 24 C 6.307346 8.456513 4.238822 3.509303 7.275946 25 C 5.491214 7.665103 2.858261 4.832204 6.594057 26 C 3.957203 4.230321 4.394356 11.253175 4.541248 27 C 4.285953 4.257666 5.157056 11.402379 4.592377 28 C 5.350067 4.781171 6.511977 12.711337 5.402356 29 C 6.050707 5.253999 7.185975 13.809658 6.094425 30 C 5.822870 5.227443 6.663071 13.695304 6.055185 31 C 4.846010 4.735333 5.331351 12.482860 5.328985 32 H 2.100625 2.150666 6.334715 9.547778 1.081667 33 H 3.230928 2.150416 6.103816 12.181875 3.146738 34 H 3.243108 4.991756 1.871847 8.084179 4.357721 35 H 5.084457 6.085148 3.317764 10.924887 6.118963 36 H 6.860057 8.892971 3.349007 7.722101 8.169877 37 H 6.823486 9.041541 4.066005 5.637484 8.039284 38 H 7.994571 10.234999 5.828122 3.490093 9.041226 39 H 6.579942 8.606265 4.881068 3.490952 7.420822 40 H 5.109722 7.161975 2.511452 5.648263 6.180048 41 H 4.072222 4.329053 4.902322 10.586746 4.387564 42 H 6.987853 5.959530 8.262293 14.807532 6.901854 43 H 6.627982 5.917325 7.425743 14.614053 6.839260 44 H 3.262675 3.967539 4.052636 10.891576 4.125049 45 H 2.527349 4.201093 2.745518 9.134503 3.762615 46 H 5.591154 6.853125 2.959127 9.580190 6.575816 47 H 6.617723 7.836889 3.472848 10.541529 7.685004 48 H 6.028969 6.810033 4.157516 11.270940 6.880154 11 12 13 14 15 11 C 0.000000 12 C 2.515771 0.000000 13 C 3.324615 1.554222 0.000000 14 C 4.741729 2.544915 1.562860 0.000000 15 C 5.811137 3.913761 2.553552 1.532997 0.000000 16 C 5.413849 2.953153 2.505731 1.501884 2.481028 17 C 7.162725 4.732638 4.781303 3.914689 4.691837 18 C 6.619498 4.331707 4.226564 3.661955 4.345263 19 C 10.280800 8.883318 8.850641 8.888965 9.227988 20 C 7.321049 5.299352 5.225552 4.916097 5.463664 21 C 8.295328 6.323324 6.462107 6.129650 6.763728 22 C 9.166609 7.399342 7.522798 7.323878 7.871943 23 C 9.169362 7.597787 7.555069 7.514600 7.902860 24 C 8.297950 6.772605 6.532880 6.569563 6.831072 25 C 7.331665 5.582474 5.284246 5.209774 5.523474 26 C 3.187089 2.502826 1.520208 2.534755 3.001390 27 C 3.557521 3.558767 2.529382 3.631769 3.688125 28 C 4.185429 4.691581 3.804259 4.784191 4.697674 29 C 4.494133 5.048808 4.347020 5.135727 5.138162 30 C 4.200514 4.366724 3.844401 4.425716 4.666243 31 C 3.551873 3.092122 2.557075 3.118733 3.625089 32 H 3.131246 4.454038 5.157543 6.595831 7.552597 33 H 1.080664 2.847597 3.526524 4.801368 5.821339 34 H 4.364743 2.663511 1.921354 2.472135 3.048942 35 H 4.863027 2.745062 2.170143 1.093044 2.158205 36 H 8.081081 5.685934 5.840125 4.953267 5.697654 37 H 8.534815 6.468573 6.753666 6.299220 7.052476 38 H 9.998033 8.254006 8.482715 8.257840 8.857733 39 H 8.554660 7.242240 6.880379 7.045075 7.164538 40 H 6.798186 5.117217 4.578734 4.582193 4.735978 41 H 3.863774 3.802599 2.722959 3.875162 3.838175 42 H 5.318138 6.093954 5.431341 6.189485 6.109495 43 H 4.863885 5.049451 4.694523 5.099556 5.379638 44 H 2.727866 1.090508 2.193506 2.811139 4.225810 45 H 3.309894 1.091115 2.181702 2.753212 4.188189 46 H 5.988419 4.210902 2.772400 2.166508 1.092399 47 H 6.772869 4.711506 3.507575 2.172276 1.092945 48 H 5.768977 4.233587 2.815855 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726416 6.610153 5.692775 0.000000 20 C 3.590448 2.535615 1.466761 4.226117 0.000000 21 C 4.716929 3.032160 2.500745 3.716796 1.403202 22 C 5.971900 4.410158 3.771767 2.451250 2.424116 23 C 6.314502 5.205639 4.263852 1.428932 2.797185 24 C 5.532192 4.942879 3.760028 2.451194 2.424734 25 C 4.148585 3.760438 2.481919 3.717147 1.402993 26 C 3.850543 6.217396 5.715598 10.202034 6.705089 27 C 4.868773 7.214293 6.515894 10.419012 7.308431 28 C 6.129091 8.515550 7.875196 11.751063 8.693014 29 C 6.577131 8.977059 8.523960 12.809245 9.494925 30 C 5.864790 8.201905 7.933822 12.641622 9.044845 31 C 4.514011 6.830175 6.574583 11.406408 7.713088 32 H 6.758710 7.926866 7.031296 8.800940 7.105709 33 H 5.676862 7.564049 7.156354 11.193140 8.008729 34 H 2.412579 4.131547 3.108342 7.020824 3.706416 35 H 2.121051 4.272452 4.332268 9.781111 5.694182 36 H 3.491442 1.081058 2.215522 6.611645 2.942264 37 H 4.824478 2.746881 2.727973 4.584403 2.163215 38 H 6.862376 5.077626 4.648240 2.673125 3.409001 39 H 6.175216 5.882383 4.631249 2.673440 3.409764 40 H 3.766964 4.026881 2.681387 4.593311 2.152999 41 H 4.889193 7.110244 6.236239 9.646790 6.839689 42 H 7.644922 10.048577 9.603924 13.824366 10.567540 43 H 6.510090 8.765729 8.639056 13.542078 9.826074 44 H 3.359280 5.080065 4.953188 9.799772 6.063421 45 H 2.559112 3.872547 3.486212 8.044700 4.415632 46 H 2.756284 4.797752 4.168789 8.517904 5.050190 47 H 2.702931 4.532663 4.420975 9.432968 5.596819 48 H 3.435156 5.726838 5.396878 10.189247 6.502773 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411228 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967979 8.999644 8.949175 7.849387 6.649529 27 C 8.626952 9.520550 9.268557 8.057355 6.989106 28 C 10.013249 10.904852 10.627429 9.395439 8.354287 29 C 10.780189 11.772928 11.622212 10.444003 9.319458 30 C 10.267463 11.363565 11.376842 10.291308 9.073639 31 C 8.911900 10.034653 10.110749 9.076578 7.823969 32 H 7.865381 8.297417 8.020968 7.270814 6.783067 33 H 9.012762 9.970619 10.030389 9.139846 8.091161 34 H 5.029806 5.920528 5.767949 4.661176 3.470787 35 H 6.797959 8.064103 8.383658 7.524502 6.151328 36 H 2.940043 4.261536 5.278861 5.290431 4.290539 37 H 1.085433 2.135515 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144949 1.084694 41 H 8.174258 8.951526 8.567820 7.305558 6.341034 42 H 11.858755 12.839033 12.658812 11.460791 10.359802 43 H 11.003319 12.152300 12.248384 11.207900 9.956661 44 H 7.008996 8.164331 8.485002 7.726782 6.498039 45 H 5.334388 6.431921 6.740071 6.042505 4.861859 46 H 6.414691 7.393624 7.255639 6.089194 4.861871 47 H 6.811100 7.960421 8.092334 7.110068 5.798248 48 H 7.818067 8.910432 8.888892 7.764422 6.488264 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507300 5.412231 6.187554 6.972855 7.047378 33 H 3.029398 3.508776 3.876228 3.858899 3.416972 34 H 3.192587 3.612352 4.998961 5.878808 5.632094 35 H 2.761866 4.048080 5.009122 5.062320 4.101980 36 H 7.271814 8.289961 9.586953 10.019027 9.199572 37 H 8.272367 9.073387 10.446772 11.099634 10.461948 38 H 9.975264 10.539594 11.924886 12.764242 12.310583 39 H 8.075251 8.096820 9.378974 10.520018 10.510153 40 H 5.840290 6.067376 7.410401 8.422125 8.265131 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383489 2.165420 1.084906 44 H 2.739428 3.977594 4.907962 4.960367 4.030940 45 H 3.453173 4.465101 5.683947 6.108619 5.413807 46 H 3.330034 3.685490 4.786078 5.491233 5.257725 47 H 4.009206 4.748954 5.679607 6.002461 5.433544 48 H 2.665091 3.207623 3.966938 4.283529 3.885934 31 32 33 34 35 31 C 0.000000 32 H 6.363735 0.000000 33 H 2.966036 4.162851 0.000000 34 H 4.428285 4.985621 4.936296 0.000000 35 H 2.822193 7.099961 4.713789 3.478325 0.000000 36 H 7.829353 8.731963 8.488231 5.171439 5.219357 37 H 9.082495 8.325754 9.186866 5.558688 6.815444 38 H 10.966880 9.046317 10.806828 6.942789 8.936767 39 H 9.374285 7.323932 9.421133 4.961533 8.060669 40 H 7.073770 6.435768 7.515801 2.703042 5.604243 41 H 3.371248 5.057623 4.094049 3.176233 4.531426 42 H 3.392061 7.729954 4.620950 6.934224 6.071506 43 H 2.137773 7.851819 3.940336 6.552803 4.572820 44 H 2.797353 5.163322 2.684256 3.641854 2.564916 45 H 4.096414 4.613591 3.793028 2.552825 3.055633 46 H 4.260106 7.310225 6.158654 2.615573 3.063796 47 H 4.433334 8.529888 6.745866 3.862378 2.517328 48 H 3.079622 7.765003 5.621530 3.717258 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324845 0.000000 38 H 4.726961 2.462525 0.000000 39 H 6.304209 4.963924 4.307899 0.000000 40 H 4.757361 4.302272 4.962781 2.477741 0.000000 41 H 8.185449 8.732001 9.991584 7.243207 5.377439 42 H 11.087159 12.184157 13.834830 11.494574 9.442843 43 H 9.714934 11.114602 13.068615 11.478518 9.188233 44 H 5.965974 7.011595 8.965294 8.253406 6.074686 45 H 4.771304 5.428329 7.243976 6.627386 4.575215 46 H 5.813990 6.860846 8.424719 6.308649 3.967741 47 H 5.432688 7.011837 8.900466 7.515355 5.117007 48 H 6.732076 8.111633 9.907422 8.018038 5.634602 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465625 5.956981 4.509836 0.000000 45 H 4.539663 7.164247 6.067669 1.773165 0.000000 46 H 3.523839 6.455147 6.092756 4.758795 4.400551 47 H 4.916976 6.925707 6.014404 4.911379 4.844922 48 H 3.563084 5.188412 4.586176 4.420201 4.745669 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327057 0.0737501 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8659473498 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8115409095 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= -0.000023 -0.000003 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1489. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 2988 2516. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1489. Iteration 1 A^-1*A deviation from orthogonality is 4.22D-15 for 3336 928. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000230 -0.000003052 -0.000001853 2 9 -0.000000525 -0.000001571 -0.000001069 3 9 0.000002215 0.000002615 0.000001234 4 8 0.000000625 0.000000907 0.000000048 5 7 -0.000002164 0.000001034 0.000000744 6 7 -0.000001983 0.000001195 0.000001223 7 7 -0.000002926 0.000002155 0.000001722 8 7 0.000000287 -0.000000902 -0.000000650 9 7 0.000000076 0.000001984 0.000001190 10 6 -0.000002773 0.000002311 0.000002194 11 6 -0.000002444 0.000000998 0.000001186 12 6 -0.000001428 -0.000000457 0.000000027 13 6 0.000000178 -0.000000060 -0.000000168 14 6 0.000000731 -0.000001316 -0.000000926 15 6 0.000002283 -0.000001023 -0.000001021 16 6 0.000000358 -0.000001740 -0.000001158 17 6 -0.000000435 -0.000002505 -0.000001648 18 6 0.000000089 -0.000001399 -0.000000783 19 6 0.000000189 0.000001399 0.000000916 20 6 0.000000030 -0.000000668 -0.000000386 21 6 -0.000000714 -0.000001012 -0.000000665 22 6 -0.000000494 -0.000000467 -0.000000160 23 6 -0.000000055 0.000000740 0.000000496 24 6 0.000000757 0.000001099 0.000000568 25 6 0.000000750 0.000000378 0.000000120 26 6 0.000000602 0.000000140 0.000000124 27 6 0.000001238 0.000001226 0.000000576 28 6 0.000001240 0.000001624 0.000000901 29 6 0.000001197 0.000000850 0.000000295 30 6 0.000000523 -0.000000244 -0.000000218 31 6 0.000000060 -0.000000466 -0.000000363 32 1 -0.000002958 0.000003075 0.000002475 33 1 -0.000002257 0.000000697 0.000000901 34 1 0.000000619 0.000000329 0.000000326 35 1 0.000000334 -0.000002017 -0.000001315 36 1 -0.000000643 -0.000003157 -0.000001852 37 1 -0.000001299 -0.000001862 -0.000000964 38 1 -0.000001223 -0.000000672 -0.000000216 39 1 0.000001374 0.000001920 0.000000999 40 1 0.000001318 0.000000718 0.000000197 41 1 0.000001460 0.000001824 0.000000942 42 1 0.000001350 0.000001136 0.000000518 43 1 0.000000130 -0.000000816 -0.000000543 44 1 -0.000001817 -0.000001043 -0.000000330 45 1 -0.000001695 -0.000000538 -0.000000043 46 1 0.000002728 -0.000000442 -0.000000763 47 1 0.000002721 -0.000001963 -0.000001736 48 1 0.000002603 -0.000000963 -0.000001089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003157 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000436 RMS 0.000000069 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= -8.64D-12 DEPred=-1.47D-11 R= 5.86D-01 Trust test= 5.86D-01 RLast= 8.89D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-6.00792978D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.39759522D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002482 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 0.00000 0.00000 0.00000 0.00000 3.27922 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R4 2.54428 0.00000 0.00000 0.00000 0.00000 2.54429 R5 2.65515 -0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.84976 0.00000 0.00000 0.00000 0.00000 1.84976 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54119 -0.00000 0.00000 -0.00000 -0.00000 2.54119 R9 2.72580 -0.00000 0.00000 -0.00000 -0.00000 2.72580 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49830 -0.00000 0.00000 -0.00000 -0.00000 2.49830 R13 2.46475 -0.00000 0.00000 -0.00000 -0.00000 2.46475 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06076 -0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70029 0.00000 0.00000 0.00000 0.00000 2.70029 R33 2.65167 -0.00000 0.00000 -0.00000 -0.00000 2.65167 R34 2.65127 -0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65140 -0.00000 0.00000 -0.00000 -0.00000 2.65140 R38 2.05055 -0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64971 -0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 -0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 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 1.56443 0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85047 0.00000 0.00000 0.00000 0.00000 1.85047 A3 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11243 0.00000 0.00000 0.00000 0.00000 2.11244 A5 2.25108 -0.00000 0.00000 -0.00000 -0.00000 2.25108 A6 1.78642 -0.00000 0.00000 -0.00000 -0.00000 1.78642 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96125 0.00000 0.00000 0.00000 0.00000 1.96125 A9 2.01067 -0.00000 0.00000 0.00000 0.00000 2.01067 A10 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15103 -0.00000 0.00000 -0.00000 -0.00000 2.15103 A12 1.92756 0.00000 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 1.94258 -0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90267 0.00000 0.00000 -0.00000 -0.00000 1.90267 A17 1.86640 0.00000 0.00000 0.00000 0.00000 1.86640 A18 1.93475 0.00000 0.00000 -0.00000 -0.00000 1.93474 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89779 -0.00000 0.00000 -0.00000 -0.00000 1.89779 A21 1.91674 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.534559D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995442 7.984301 6.706317 2 9 0 -2.014302 10.796734 2.824208 3 9 0 2.463746 9.476362 0.054287 4 8 0 1.049215 8.394194 4.507369 5 7 0 1.083032 11.160040 5.095507 6 7 0 2.108703 10.875576 5.924528 7 7 0 2.700844 12.490062 4.453913 8 7 0 -0.529433 7.361494 6.476605 9 7 0 3.814984 4.264222 11.912592 10 6 0 3.051101 11.699999 5.501639 11 6 0 1.454050 12.115008 4.224471 12 6 0 -0.144468 10.404107 5.144610 13 6 0 -0.084089 9.167660 4.204844 14 6 0 -1.387653 8.322018 4.372606 15 6 0 -1.376625 7.099754 3.447388 16 6 0 -1.519683 7.874236 5.800091 17 6 0 -2.201416 7.296721 8.061962 18 6 0 -0.888169 7.035719 7.764636 19 6 0 3.016084 4.736446 11.211059 20 6 0 0.111761 6.450621 8.664184 21 6 0 -0.089854 6.417307 10.052426 22 6 0 0.857271 5.852851 10.892013 23 6 0 2.034525 5.316014 10.349379 24 6 0 2.251845 5.351019 8.964597 25 6 0 1.295141 5.914784 8.134202 26 6 0 0.062860 9.644520 2.768863 27 6 0 1.203653 9.323510 2.033394 28 6 0 1.350577 9.800495 0.738776 29 6 0 0.394186 10.599687 0.128432 30 6 0 -0.749338 10.926287 0.851622 31 6 0 -0.894013 10.448220 2.145031 32 1 0 4.024369 11.736144 5.972219 33 1 0 0.792758 12.501758 3.462269 34 1 0 0.850016 7.941962 5.352327 35 1 0 -2.242498 8.956743 4.125405 36 1 0 -2.739547 7.104416 8.979633 37 1 0 -0.985671 6.851877 10.484659 38 1 0 0.697493 5.832420 11.965098 39 1 0 3.163807 4.934622 8.549071 40 1 0 1.454549 5.937030 7.061515 41 1 0 1.972611 8.706132 2.481049 42 1 0 0.543398 10.955661 -0.885222 43 1 0 -1.529816 11.547838 0.425535 44 1 0 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6.302314 9.520369 4.940261 5.874750 18 C 2.541740 6.310407 8.754516 4.026003 5.293383 19 C 8.184113 11.505266 12.134473 7.885883 9.077402 20 C 3.979965 7.583809 9.424291 4.683525 5.988109 21 C 4.700464 8.667757 10.762968 5.996100 6.959902 22 C 6.075074 9.888245 11.539797 6.874514 7.862361 23 C 6.759603 10.151823 11.112230 6.676460 7.915880 24 C 6.290311 9.249875 9.821252 5.529386 7.076773 25 C 4.973012 7.936112 8.907048 4.400212 6.065589 26 C 5.254815 2.375976 3.627872 2.357672 2.958180 27 C 6.423557 3.626433 2.351183 2.647269 3.572664 28 C 7.602499 4.082148 1.346378 4.033707 4.571766 29 C 7.848464 3.620339 2.355936 4.946549 5.045823 30 C 6.926595 2.346916 3.614131 4.796955 4.628475 31 C 5.593946 1.355652 4.073115 3.684535 3.622251 32 H 7.993308 6.874447 6.524115 4.708074 3.122816 33 H 6.729169 3.345716 4.853820 4.246185 2.133525 34 H 4.077086 4.769217 5.746977 0.978850 3.236709 35 H 2.858964 2.265116 6.244417 3.361210 4.105456 36 H 2.451050 7.214461 10.600103 6.001615 6.793131 37 H 4.426899 8.677700 11.295091 6.499808 7.202969 38 H 6.776661 10.749609 12.580357 7.893295 8.701923 39 H 7.115661 9.692844 9.658097 5.724989 7.417046 40 H 4.911202 7.321505 7.914961 3.567298 5.593126 41 H 6.561667 4.514848 2.592999 2.248542 3.694375 42 H 8.887285 4.508543 2.599758 5.991411 6.008502 43 H 7.368519 2.559789 4.514131 5.766996 5.365259 44 H 4.108696 2.313061 6.128136 3.364916 2.072394 45 H 3.472753 3.844704 6.735615 2.717703 2.046492 46 H 4.221845 4.646604 5.538223 2.604086 5.144199 47 H 3.518550 4.379305 6.626881 3.933269 5.938442 48 H 4.646069 3.475183 4.927565 3.337888 5.216111 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428693 6.389693 0.000000 9 N 9.081757 11.159644 7.616889 0.000000 10 C 1.321598 1.358164 5.709063 9.847569 0.000000 11 C 2.203397 1.322046 5.621584 11.239042 2.086615 12 C 2.430501 3.595007 3.343636 9.958967 3.466766 13 C 3.268429 4.342378 2.936233 9.932565 4.233655 14 C 4.599308 5.839094 2.466973 10.019208 5.691046 15 C 5.704434 6.833320 3.156326 10.327280 6.707231 16 C 4.710490 6.397726 1.304289 8.879951 5.968049 17 C 5.996161 8.001310 2.305012 7.760184 7.316628 18 C 5.206894 7.320639 1.376171 6.856120 6.511106 19 C 8.152280 10.289653 6.471215 1.163350 9.004986 20 C 5.574381 7.804139 2.454857 5.389467 6.796865 21 C 6.461374 8.718354 3.724408 4.831537 7.647359 22 C 7.174243 9.428705 4.867729 3.509044 8.249737 23 C 7.105881 9.309537 5.075062 2.592283 8.080178 24 C 6.307395 8.456584 4.238823 3.509302 7.276018 25 C 5.491266 7.665169 2.858263 4.832204 6.594126 26 C 3.957171 4.230303 4.394356 11.253169 4.541216 27 C 4.285902 4.257645 5.157055 11.402368 4.592329 28 C 5.350007 4.781132 6.511977 12.711325 5.402291 29 C 6.050654 5.253948 7.185976 13.809648 6.094360 30 C 5.822831 5.227394 6.663073 13.695299 6.055132 31 C 4.845982 4.735299 5.331353 12.482857 5.328948 32 H 2.100625 2.150666 6.334751 9.547853 1.081667 33 H 3.230929 2.150416 6.103828 12.181905 3.146738 34 H 3.243116 4.991786 1.871850 8.084174 4.357741 35 H 5.084459 6.085137 3.317763 10.924885 6.118960 36 H 6.860090 8.892985 3.349006 7.722099 8.169910 37 H 6.823496 9.041539 4.066001 5.637485 8.039298 38 H 7.994587 10.235014 5.828119 3.490094 9.041253 39 H 6.580001 8.606354 4.881070 3.490951 7.420908 40 H 5.109785 7.162058 2.511455 5.648263 6.180130 41 H 4.072169 4.329046 4.902320 10.586732 4.387521 42 H 6.987796 5.959473 8.262294 14.807521 6.901783 43 H 6.627948 5.917271 7.425745 14.614049 6.839209 44 H 3.262680 3.967534 4.052627 10.891567 4.125050 45 H 2.527360 4.201095 2.745523 9.134493 3.762622 46 H 5.591147 6.853134 2.959125 9.580186 6.575816 47 H 6.617722 7.836889 3.472847 10.541527 7.685004 48 H 6.028953 6.810024 4.157514 11.270936 6.880138 11 12 13 14 15 11 C 0.000000 12 C 2.515770 0.000000 13 C 3.324623 1.554222 0.000000 14 C 4.741729 2.544915 1.562861 0.000000 15 C 5.811140 3.913760 2.553551 1.532996 0.000000 16 C 5.413854 2.953155 2.505731 1.501884 2.481028 17 C 7.162727 4.732634 4.781301 3.914689 4.691840 18 C 6.619511 4.331705 4.226563 3.661955 4.345264 19 C 10.280834 8.883315 8.850637 8.888963 9.227985 20 C 7.321070 5.299349 5.225549 4.916097 5.463664 21 C 8.295330 6.323308 6.462096 6.129646 6.763730 22 C 9.166617 7.399328 7.522788 7.323874 7.871944 23 C 9.169393 7.597785 7.555066 7.514598 7.902858 24 C 8.298001 6.772615 6.532885 6.569563 6.831066 25 C 7.331713 5.582486 5.284253 5.209775 5.523469 26 C 3.187086 2.502825 1.520208 2.534757 3.001391 27 C 3.557524 3.558762 2.529381 3.631773 3.688131 28 C 4.185420 4.691575 3.804258 4.784195 4.697682 29 C 4.494112 5.048805 4.347020 5.135732 5.138168 30 C 4.200487 4.366725 3.844402 4.425720 4.666246 31 C 3.551852 3.092125 2.557077 3.118735 3.625089 32 H 3.131246 4.454039 5.157534 6.595832 7.552590 33 H 1.080664 2.847595 3.526540 4.801367 5.821347 34 H 4.364771 2.663514 1.921355 2.472137 3.048941 35 H 4.863016 2.745063 2.170144 1.093044 2.158205 36 H 8.081080 5.685930 5.840123 4.953268 5.697658 37 H 8.534796 6.468546 6.753649 6.299214 7.052480 38 H 9.998029 8.253985 8.482702 8.257836 8.857735 39 H 8.554729 7.242259 6.880389 7.045076 7.164530 40 H 6.798253 5.117242 4.578750 4.582196 4.735968 41 H 3.863788 3.802591 2.722957 3.875166 3.838182 42 H 5.318114 6.093952 5.431341 6.189491 6.109502 43 H 4.863852 5.049453 4.694524 5.099559 5.379639 44 H 2.727857 1.090508 2.193505 2.811131 4.225803 45 H 3.309892 1.091115 2.181703 2.753221 4.188195 46 H 5.988431 4.210901 2.772398 2.166508 1.092399 47 H 6.772870 4.711506 3.507575 2.172276 1.092945 48 H 5.768975 4.233586 2.815853 2.172032 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726415 6.610153 5.692775 0.000000 20 C 3.590448 2.535615 1.466760 4.226117 0.000000 21 C 4.716927 3.032162 2.500745 3.716797 1.403202 22 C 5.971899 4.410160 3.771767 2.451250 2.424116 23 C 6.314501 5.205639 4.263852 1.428933 2.797185 24 C 5.532191 4.942877 3.760028 2.451194 2.424733 25 C 4.148585 3.760435 2.481918 3.717147 1.402993 26 C 3.850545 6.217395 5.715597 10.202029 6.705087 27 C 4.868775 7.214292 6.515892 10.419002 7.308427 28 C 6.129093 8.515550 7.875194 11.751052 8.693009 29 C 6.577134 8.977061 8.523961 12.809237 9.494923 30 C 5.864793 8.201907 7.933824 12.641617 9.044844 31 C 4.514014 6.830177 6.574584 11.406406 7.713088 32 H 6.758734 7.926909 7.031343 8.801014 7.105767 33 H 5.676861 7.564037 7.156357 11.193167 8.008741 34 H 2.412583 4.131548 3.108343 7.020821 3.706415 35 H 2.121051 4.272452 4.332268 9.781109 5.694181 36 H 3.491443 1.081058 2.215521 6.611643 2.942263 37 H 4.824475 2.746886 2.727972 4.584403 2.163214 38 H 6.862374 5.077629 4.648240 2.673125 3.409001 39 H 6.175217 5.882381 4.631248 2.673439 3.409764 40 H 3.766964 4.026877 2.681386 4.593311 2.152999 41 H 4.889194 7.110241 6.236235 9.646778 6.839682 42 H 7.644927 10.048579 9.603925 13.824356 10.567537 43 H 6.510093 8.765732 8.639059 13.542075 9.826074 44 H 3.359269 5.080048 4.953175 9.799763 6.063409 45 H 2.559122 3.872549 3.486212 8.044691 4.415628 46 H 2.756283 4.797756 4.168790 8.517900 5.050189 47 H 2.702931 4.532669 4.420977 9.432966 5.596820 48 H 3.435155 5.726841 5.396879 10.189244 6.502772 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411227 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967968 8.999634 8.949171 7.849390 6.649534 27 C 8.626938 9.520535 9.268549 8.057355 6.989109 28 C 10.013236 10.904837 10.627420 9.395438 8.354289 29 C 10.780179 11.772917 11.622206 10.444004 9.319462 30 C 10.267455 11.363556 11.376839 10.291311 9.073645 31 C 8.911893 10.034645 10.110747 9.076583 7.823976 32 H 7.865427 8.297471 8.021040 7.270900 6.783147 33 H 9.012753 9.970618 10.030413 9.139891 8.091203 34 H 5.029797 5.920520 5.767946 4.661180 3.470794 35 H 6.797955 8.064100 8.383657 7.524503 6.151330 36 H 2.940046 4.261538 5.278859 5.290426 4.290534 37 H 1.085433 2.135516 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144950 1.084695 41 H 8.174242 8.951509 8.567809 7.305556 6.341035 42 H 11.858744 12.839021 12.658805 11.460792 10.359805 43 H 11.003312 12.152293 12.248382 11.207904 9.956667 44 H 7.008970 8.164309 8.484992 7.726784 6.498042 45 H 5.334369 6.431903 6.740064 6.042510 4.861868 46 H 6.414693 7.393625 7.255636 6.089186 4.861864 47 H 6.811108 7.960427 8.092333 7.110060 5.798240 48 H 7.818068 8.910432 8.888889 7.764416 6.488259 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789203 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507262 5.412170 6.187473 6.972776 7.047316 33 H 3.029417 3.508814 3.876260 3.858912 3.416965 34 H 3.192586 3.612348 4.998956 5.878806 5.632094 35 H 2.761869 4.048085 5.009128 5.062327 4.101986 36 H 7.271814 8.289960 9.586953 10.019029 9.199576 37 H 8.272351 9.073368 10.446753 11.099618 10.461935 38 H 9.975249 10.539576 11.924866 12.764226 12.310571 39 H 8.075260 8.096826 9.378978 10.520025 10.510161 40 H 5.840304 6.067389 7.410412 8.422136 8.265143 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383488 2.165421 1.084906 44 H 2.739432 3.977597 4.907967 4.960375 4.030950 45 H 3.453173 4.465093 5.683940 6.108618 5.413812 46 H 3.330034 3.685495 4.786084 5.491237 5.257725 47 H 4.009207 4.748961 5.679616 6.002469 5.433547 48 H 2.665092 3.207631 3.966948 4.283537 3.885936 31 32 33 34 35 31 C 0.000000 32 H 6.363694 0.000000 33 H 2.966029 4.162851 0.000000 34 H 4.428286 4.985639 4.936328 0.000000 35 H 2.822197 7.099959 4.713773 3.478328 0.000000 36 H 7.829355 8.732010 8.488214 5.171440 5.219358 37 H 9.082482 8.325784 9.186834 5.558675 6.815438 38 H 10.966869 9.046361 10.806814 6.942778 8.936763 39 H 9.374295 7.324031 9.421198 4.961541 8.060671 40 H 7.073783 6.435858 7.515863 2.703061 5.604246 41 H 3.371248 5.057564 4.094096 3.176226 4.531430 42 H 3.392062 7.729865 4.620961 6.934221 6.071513 43 H 2.137773 7.851760 3.940313 6.552803 4.572825 44 H 2.797362 5.163324 2.684240 3.641853 2.564908 45 H 4.096421 4.613601 3.793021 2.552825 3.055646 46 H 4.260104 7.310222 6.158675 2.615569 3.063796 47 H 4.433334 8.529888 6.745868 3.862378 2.517328 48 H 3.079620 7.764982 5.621538 3.717255 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324857 0.000000 38 H 4.726966 2.462526 0.000000 39 H 6.304203 4.963924 4.307898 0.000000 40 H 4.757353 4.302272 4.962781 2.477742 0.000000 41 H 8.185445 8.731980 9.991563 7.243213 5.377452 42 H 11.087163 12.184141 13.834813 11.494579 9.442854 43 H 9.714939 11.114591 13.068604 11.478527 9.188245 44 H 5.965956 7.011558 8.965264 8.253418 6.074701 45 H 4.771306 5.428300 7.243951 6.627398 4.575237 46 H 5.813993 6.860851 8.424721 6.308639 3.967728 47 H 5.432696 7.011850 8.900476 7.515342 5.116990 48 H 6.732080 8.111635 9.907423 8.018031 5.634595 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465625 5.956990 4.509847 0.000000 45 H 4.539650 7.164245 6.067677 1.773165 0.000000 46 H 3.523845 6.455151 6.092755 4.758789 4.400553 47 H 4.916984 6.925715 6.014406 4.911371 4.844931 48 H 3.563093 5.188420 4.586176 4.420196 4.745674 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327058 0.0737500 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8660674483 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8116609546 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= 0.000024 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 3.22D-15 for 247. 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 2027. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 2918 2801. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000200 -0.000002977 -0.000001910 2 9 -0.000000470 -0.000001620 -0.000000769 3 9 0.000002013 0.000002642 0.000001356 4 8 0.000000627 0.000000584 0.000000703 5 7 -0.000001909 0.000000340 0.000000858 6 7 -0.000002513 0.000001683 0.000001418 7 7 -0.000002716 0.000002154 0.000002032 8 7 0.000000589 -0.000000872 -0.000000637 9 7 0.000000179 0.000001962 0.000001277 10 6 -0.000002663 0.000002289 0.000001712 11 6 -0.000002323 0.000001296 0.000001126 12 6 -0.000001425 -0.000000266 0.000000017 13 6 0.000000086 -0.000000274 -0.000000092 14 6 0.000000791 -0.000001274 -0.000000998 15 6 0.000002310 -0.000001271 -0.000001263 16 6 0.000000377 -0.000001509 -0.000001043 17 6 -0.000000294 -0.000002591 -0.000001467 18 6 -0.000000055 -0.000001378 -0.000000990 19 6 0.000000022 0.000001404 0.000000834 20 6 0.000000025 -0.000000683 -0.000000485 21 6 -0.000000674 -0.000001105 -0.000000434 22 6 -0.000000845 -0.000000296 -0.000000087 23 6 0.000000215 0.000000660 0.000000364 24 6 0.000000840 0.000001090 0.000000539 25 6 0.000000788 0.000000440 0.000000127 26 6 0.000000391 0.000000223 -0.000000085 27 6 0.000001113 0.000001292 0.000000601 28 6 0.000001696 0.000001534 0.000000587 29 6 0.000001043 0.000000874 0.000000398 30 6 0.000000381 -0.000000196 -0.000000223 31 6 0.000000249 -0.000000616 -0.000000374 32 1 -0.000003049 0.000003032 0.000002490 33 1 -0.000002335 0.000000689 0.000000805 34 1 0.000000485 0.000000579 0.000000056 35 1 0.000000373 -0.000001947 -0.000001342 36 1 -0.000000753 -0.000003130 -0.000001902 37 1 -0.000001295 -0.000001906 -0.000000971 38 1 -0.000001240 -0.000000689 -0.000000209 39 1 0.000001379 0.000001943 0.000000969 40 1 0.000001342 0.000000695 0.000000228 41 1 0.000001448 0.000001865 0.000000882 42 1 0.000001381 0.000001148 0.000000445 43 1 0.000000179 -0.000000818 -0.000000553 44 1 -0.000001855 -0.000000999 -0.000000321 45 1 -0.000001721 -0.000000720 -0.000000145 46 1 0.000002691 -0.000000422 -0.000000758 47 1 0.000002732 -0.000001899 -0.000001700 48 1 0.000002589 -0.000000960 -0.000001065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003130 RMS 0.000001348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000480 RMS 0.000000073 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= 1.18D-11 DEPred=-1.53D-11 R=-7.70D-01 Trust test=-7.70D-01 RLast= 8.99D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-6.67595801D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.39759562D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002518 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 -0.00000 0.00000 -0.00000 -0.00000 3.27922 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R4 2.54429 -0.00000 0.00000 -0.00000 -0.00000 2.54428 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.84976 -0.00000 0.00000 -0.00000 -0.00000 1.84976 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54119 0.00000 0.00000 0.00000 0.00000 2.54119 R9 2.72580 0.00000 0.00000 0.00000 0.00000 2.72580 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49830 0.00000 0.00000 0.00000 0.00000 2.49830 R13 2.46475 0.00000 0.00000 0.00000 0.00000 2.46475 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 -0.00000 0.00000 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2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65140 0.00000 0.00000 0.00000 0.00000 2.65140 R38 2.05055 0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64971 0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 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 1.56443 -0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85047 -0.00000 0.00000 -0.00000 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0.00000 2.09348 A59 2.09722 0.00000 0.00000 -0.00000 -0.00000 2.09722 A60 2.08824 -0.00000 0.00000 -0.00000 -0.00000 2.08824 A61 2.09302 0.00000 0.00000 0.00000 0.00000 2.09302 A62 2.10192 -0.00000 0.00000 -0.00000 -0.00000 2.10192 A63 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A64 2.08254 0.00000 0.00000 0.00000 0.00000 2.08254 A65 2.09345 -0.00000 0.00000 -0.00000 -0.00000 2.09345 A66 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A67 2.13671 -0.00000 0.00000 -0.00000 -0.00000 2.13671 A68 2.04572 0.00000 0.00000 0.00000 0.00000 2.04572 A69 2.09382 -0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08747 0.00000 0.00000 0.00000 0.00000 2.08747 A71 2.10189 -0.00000 0.00000 -0.00000 -0.00000 2.10189 A72 2.07048 0.00000 0.00000 0.00000 0.00000 2.07048 A73 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A74 2.13573 -0.00000 0.00000 -0.00000 -0.00000 2.13573 A75 2.06327 0.00000 0.00000 0.00000 0.00000 2.06327 A76 2.10042 -0.00000 0.00000 -0.00000 -0.00000 2.10042 A77 2.11950 0.00000 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0.00000 -0.00000 -0.00000 0.03241 D103 0.00100 -0.00000 0.00000 -0.00000 -0.00000 0.00100 D104 3.13693 -0.00000 0.00000 0.00000 0.00000 3.13693 D105 -0.02773 0.00000 0.00000 0.00000 0.00000 -0.02773 D106 3.10240 0.00000 0.00000 0.00000 0.00000 3.10241 D107 -3.13141 0.00000 0.00000 -0.00000 -0.00000 -3.13141 D108 -0.00128 0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.13922 0.00000 0.00000 0.00000 0.00000 3.13922 D110 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D111 0.00334 0.00000 0.00000 0.00000 0.00000 0.00334 D112 -3.13584 -0.00000 0.00000 -0.00000 -0.00000 -3.13584 D113 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D114 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D115 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 D116 3.14016 -0.00000 0.00000 -0.00000 -0.00000 3.14016 D117 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D120 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D121 3.13079 -0.00000 0.00000 0.00000 0.00000 3.13079 D122 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.610659D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995440 7.984302 6.706313 2 9 0 -2.014304 10.796741 2.824214 3 9 0 2.463719 9.476347 0.054261 4 8 0 1.049215 8.394200 4.507365 5 7 0 1.083040 11.160032 5.095516 6 7 0 2.108685 10.875574 5.924571 7 7 0 2.700882 12.490028 4.453943 8 7 0 -0.529429 7.361503 6.476603 9 7 0 3.814988 4.264236 11.912595 10 6 0 3.051103 11.699979 5.501692 11 6 0 1.454091 12.114982 4.224474 12 6 0 -0.144469 10.404112 5.144602 13 6 0 -0.084090 9.167664 4.204838 14 6 0 -1.387653 8.322021 4.372603 15 6 0 -1.376627 7.099756 3.447386 16 6 0 -1.519681 7.874242 5.800089 17 6 0 -2.201414 7.296722 8.061958 18 6 0 -0.888166 7.035724 7.764633 19 6 0 3.016088 4.736459 11.211061 20 6 0 0.111764 6.450627 8.664181 21 6 0 -0.089864 6.417290 10.052422 22 6 0 0.857262 5.852836 10.892009 23 6 0 2.034530 5.316024 10.349379 24 6 0 2.251862 5.351053 8.964600 25 6 0 1.295157 5.914816 8.134203 26 6 0 0.062854 9.644521 2.768855 27 6 0 1.203641 9.323506 2.033378 28 6 0 1.350557 9.800487 0.738758 29 6 0 0.394164 10.599680 0.128420 30 6 0 -0.749354 10.926287 0.851617 31 6 0 -0.894021 10.448223 2.145029 32 1 0 4.024358 11.736123 5.972300 33 1 0 0.792823 12.501724 3.462247 34 1 0 0.850015 7.941971 5.352324 35 1 0 -2.242498 8.956746 4.125402 36 1 0 -2.739547 7.104414 8.979627 37 1 0 -0.985692 6.851839 10.484653 38 1 0 0.697473 5.832386 11.965092 39 1 0 3.163835 4.934676 8.549076 40 1 0 1.454576 5.937078 7.061519 41 1 0 1.972600 8.706125 2.481029 42 1 0 0.543369 10.955651 -0.885237 43 1 0 -1.529833 11.547840 0.425534 44 1 0 -0.974922 11.057098 4.874113 45 1 0 -0.276434 10.078955 6.177748 46 1 0 -0.498370 6.482905 3.651088 47 1 0 -2.273729 6.494760 3.601390 48 1 0 -1.346474 7.412749 2.400483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893172 0.000000 3 F 8.733751 5.428514 0.000000 4 O 4.621972 4.241503 4.796040 0.000000 5 N 5.414234 3.858022 5.491385 2.827878 0.000000 6 N 5.917995 5.159212 6.045198 3.047649 1.349147 7 N 7.604132 5.268417 5.338138 4.416635 2.190415 8 N 2.553793 5.229308 7.394455 2.726991 4.351584 9 N 9.344848 12.619545 13.023521 8.918718 10.074130 10 C 7.198476 5.800265 5.913042 3.990541 2.080815 11 C 6.558991 3.965885 5.037104 3.753421 1.344738 12 C 4.052463 3.005768 5.794391 2.422953 1.442429 13 C 4.016675 2.878496 4.879949 1.405045 2.474880 14 C 2.853986 2.985705 5.900306 2.441658 3.831609 15 C 3.744807 3.802982 5.648871 2.946837 5.025150 16 C 1.735287 4.200177 7.172778 2.922450 4.250529 17 C 1.714940 6.302310 9.520369 4.940261 5.874741 18 C 2.541740 6.310402 8.754519 4.026003 5.293369 19 C 8.184114 11.505262 12.134489 7.885886 9.077382 20 C 3.979965 7.583804 9.424298 4.683526 5.988092 21 C 4.700463 8.667759 10.762984 5.996110 6.959901 22 C 6.075073 9.888246 11.539815 6.874523 7.862356 23 C 6.759603 10.151819 11.112243 6.676462 7.915860 24 C 6.290313 9.249866 9.821256 5.529380 7.076736 25 C 4.973014 7.936102 8.907048 4.400204 6.065551 26 C 5.254813 2.375975 3.627872 2.357674 2.958192 27 C 6.423555 3.626432 2.351183 2.647275 3.572682 28 C 7.602495 4.082149 1.346378 4.033714 4.571790 29 C 7.848458 3.620339 2.355936 4.946554 5.045848 30 C 6.926589 2.346917 3.614131 4.796958 4.628497 31 C 5.593942 1.355652 4.073115 3.684536 3.622267 32 H 7.993279 6.874468 6.524213 4.708074 3.122816 33 H 6.729190 3.345745 4.853779 4.246147 2.133525 34 H 4.077083 4.769211 5.746983 0.978850 3.236691 35 H 2.858963 2.265114 6.244409 3.361209 4.105459 36 H 2.451049 7.214455 10.600103 6.001616 6.793123 37 H 4.426897 8.677708 11.295112 6.499823 7.202984 38 H 6.776659 10.749614 12.580380 7.893308 8.701928 39 H 7.115663 9.692831 9.658096 5.724976 7.416997 40 H 4.911206 7.321489 7.914951 3.567278 5.593072 41 H 6.561667 4.514848 2.592999 2.248549 3.694389 42 H 8.887278 4.508544 2.599758 5.991416 6.008528 43 H 7.368513 2.559790 4.514131 5.766998 5.365280 44 H 4.108713 2.313047 6.128132 3.364916 2.072396 45 H 3.472744 3.844685 6.735627 2.717706 2.046491 46 H 4.221842 4.646607 5.538216 2.604089 5.144196 47 H 3.518543 4.379309 6.626869 3.933271 5.938440 48 H 4.646066 3.475190 4.927552 3.337892 5.216116 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428666 6.389666 0.000000 9 N 9.081722 11.159586 7.616891 0.000000 10 C 1.321598 1.358164 5.709031 9.847510 0.000000 11 C 2.203397 1.322046 5.621565 11.239005 2.086615 12 C 2.430500 3.595007 3.343635 9.958971 3.466765 13 C 3.268440 4.342375 2.936232 9.932569 4.233661 14 C 4.599306 5.839093 2.466974 10.019210 5.691045 15 C 5.704441 6.833320 3.156328 10.327284 6.707236 16 C 4.710470 6.397714 1.304290 8.879952 5.968029 17 C 5.996128 8.001294 2.305012 7.760184 7.316595 18 C 5.206860 7.320612 1.376171 6.856121 6.511069 19 C 8.152244 10.289598 6.471216 1.163350 9.004928 20 C 5.574344 7.804101 2.454857 5.389468 6.796818 21 C 6.461351 8.718335 3.724411 4.831537 7.647327 22 C 7.174218 9.428677 4.867731 3.509043 8.249699 23 C 7.105844 9.309485 5.075063 2.592283 8.080122 24 C 6.307345 8.456512 4.238822 3.509303 7.275945 25 C 5.491213 7.665102 2.858261 4.832204 6.594056 26 C 3.957204 4.230322 4.394356 11.253175 4.541248 27 C 4.285954 4.257667 5.157056 11.402380 4.592379 28 C 5.350068 4.781172 6.511977 12.711338 5.402358 29 C 6.050708 5.254000 7.185975 13.809658 6.094427 30 C 5.822871 5.227444 6.663071 13.695305 6.055186 31 C 4.846010 4.735334 5.331351 12.482860 5.328985 32 H 2.100625 2.150666 6.334714 9.547776 1.081667 33 H 3.230928 2.150416 6.103816 12.181874 3.146738 34 H 3.243107 4.991755 1.871847 8.084179 4.357720 35 H 5.084457 6.085148 3.317764 10.924887 6.118963 36 H 6.860055 8.892970 3.349007 7.722101 8.169876 37 H 6.823485 9.041541 4.066005 5.637484 8.039283 38 H 7.994570 10.234998 5.828122 3.490093 9.041225 39 H 6.579942 8.606264 4.881068 3.490952 7.420821 40 H 5.109721 7.161975 2.511452 5.648263 6.180047 41 H 4.072224 4.329053 4.902322 10.586746 4.387566 42 H 6.987854 5.959532 8.262293 14.807532 6.901856 43 H 6.627983 5.917326 7.425743 14.614053 6.839261 44 H 3.262675 3.967539 4.052636 10.891576 4.125049 45 H 2.527349 4.201093 2.745518 9.134503 3.762615 46 H 5.591154 6.853125 2.959127 9.580190 6.575816 47 H 6.617723 7.836889 3.472848 10.541529 7.685004 48 H 6.028970 6.810033 4.157516 11.270940 6.880154 11 12 13 14 15 11 C 0.000000 12 C 2.515771 0.000000 13 C 3.324615 1.554222 0.000000 14 C 4.741729 2.544915 1.562860 0.000000 15 C 5.811137 3.913761 2.553552 1.532997 0.000000 16 C 5.413848 2.953153 2.505731 1.501884 2.481028 17 C 7.162725 4.732638 4.781303 3.914689 4.691837 18 C 6.619498 4.331707 4.226564 3.661955 4.345263 19 C 10.280799 8.883318 8.850641 8.888965 9.227988 20 C 7.321049 5.299352 5.225552 4.916097 5.463664 21 C 8.295328 6.323324 6.462107 6.129650 6.763728 22 C 9.166608 7.399342 7.522798 7.323878 7.871943 23 C 9.169362 7.597788 7.555069 7.514600 7.902860 24 C 8.297949 6.772606 6.532880 6.569563 6.831072 25 C 7.331665 5.582475 5.284246 5.209774 5.523474 26 C 3.187090 2.502826 1.520208 2.534755 3.001390 27 C 3.557522 3.558767 2.529382 3.631769 3.688125 28 C 4.185429 4.691581 3.804259 4.784191 4.697674 29 C 4.494134 5.048808 4.347020 5.135727 5.138162 30 C 4.200515 4.366724 3.844401 4.425716 4.666243 31 C 3.551873 3.092122 2.557075 3.118732 3.625089 32 H 3.131246 4.454038 5.157543 6.595830 7.552597 33 H 1.080664 2.847597 3.526524 4.801368 5.821339 34 H 4.364742 2.663511 1.921354 2.472135 3.048942 35 H 4.863027 2.745062 2.170143 1.093044 2.158205 36 H 8.081080 5.685934 5.840125 4.953267 5.697654 37 H 8.534814 6.468573 6.753666 6.299220 7.052476 38 H 9.998032 8.254007 8.482715 8.257840 8.857733 39 H 8.554660 7.242241 6.880379 7.045075 7.164538 40 H 6.798185 5.117217 4.578734 4.582193 4.735978 41 H 3.863774 3.802599 2.722960 3.875162 3.838175 42 H 5.318139 6.093954 5.431341 6.189485 6.109495 43 H 4.863886 5.049450 4.694523 5.099556 5.379638 44 H 2.727866 1.090508 2.193506 2.811139 4.225810 45 H 3.309894 1.091115 2.181702 2.753212 4.188189 46 H 5.988419 4.210902 2.772400 2.166508 1.092399 47 H 6.772869 4.711506 3.507575 2.172276 1.092945 48 H 5.768977 4.233587 2.815855 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726416 6.610153 5.692775 0.000000 20 C 3.590448 2.535615 1.466761 4.226117 0.000000 21 C 4.716929 3.032160 2.500745 3.716796 1.403202 22 C 5.971900 4.410158 3.771767 2.451250 2.424116 23 C 6.314502 5.205639 4.263852 1.428932 2.797185 24 C 5.532192 4.942879 3.760028 2.451194 2.424734 25 C 4.148585 3.760438 2.481919 3.717147 1.402993 26 C 3.850543 6.217396 5.715598 10.202034 6.705089 27 C 4.868773 7.214293 6.515894 10.419012 7.308432 28 C 6.129091 8.515550 7.875196 11.751064 8.693014 29 C 6.577130 8.977059 8.523960 12.809246 9.494926 30 C 5.864789 8.201904 7.933822 12.641622 9.044845 31 C 4.514011 6.830175 6.574583 11.406408 7.713088 32 H 6.758709 7.926865 7.031295 8.800939 7.105708 33 H 5.676863 7.564049 7.156354 11.193139 8.008728 34 H 2.412579 4.131547 3.108342 7.020825 3.706416 35 H 2.121051 4.272452 4.332268 9.781111 5.694182 36 H 3.491442 1.081058 2.215522 6.611645 2.942264 37 H 4.824478 2.746881 2.727973 4.584403 2.163215 38 H 6.862376 5.077626 4.648240 2.673125 3.409001 39 H 6.175216 5.882383 4.631249 2.673440 3.409764 40 H 3.766964 4.026881 2.681387 4.593311 2.152999 41 H 4.889193 7.110244 6.236240 9.646791 6.839689 42 H 7.644922 10.048576 9.603924 13.824366 10.567540 43 H 6.510089 8.765728 8.639056 13.542078 9.826073 44 H 3.359281 5.080065 4.953189 9.799773 6.063421 45 H 2.559111 3.872547 3.486212 8.044700 4.415632 46 H 2.756284 4.797752 4.168789 8.517904 5.050189 47 H 2.702931 4.532663 4.420975 9.432968 5.596819 48 H 3.435156 5.726838 5.396878 10.189247 6.502773 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411228 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967979 8.999644 8.949175 7.849387 6.649529 27 C 8.626952 9.520550 9.268557 8.057356 6.989106 28 C 10.013249 10.904852 10.627430 9.395440 8.354287 29 C 10.780189 11.772929 11.622213 10.444003 9.319459 30 C 10.267463 11.363565 11.376842 10.291308 9.073640 31 C 8.911900 10.034652 10.110749 9.076578 7.823969 32 H 7.865380 8.297416 8.020967 7.270813 6.783066 33 H 9.012762 9.970619 10.030389 9.139845 8.091160 34 H 5.029806 5.920528 5.767949 4.661176 3.470787 35 H 6.797959 8.064103 8.383658 7.524502 6.151328 36 H 2.940043 4.261536 5.278861 5.290431 4.290539 37 H 1.085433 2.135515 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144949 1.084694 41 H 8.174259 8.951527 8.567821 7.305559 6.341034 42 H 11.858756 12.839033 12.658813 11.460792 10.359802 43 H 11.003318 12.152300 12.248384 11.207900 9.956661 44 H 7.008996 8.164332 8.485002 7.726782 6.498039 45 H 5.334388 6.431921 6.740072 6.042506 4.861859 46 H 6.414691 7.393624 7.255639 6.089194 4.861871 47 H 6.811100 7.960421 8.092334 7.110068 5.798248 48 H 7.818067 8.910432 8.888891 7.764422 6.488264 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396676 2.382780 2.726772 2.397722 1.386502 32 H 5.507301 5.412233 6.187556 6.972857 7.047379 33 H 3.029398 3.508776 3.876228 3.858899 3.416973 34 H 3.192587 3.612352 4.998961 5.878809 5.632094 35 H 2.761866 4.048080 5.009121 5.062320 4.101979 36 H 7.271814 8.289962 9.586953 10.019026 9.199572 37 H 8.272367 9.073387 10.446772 11.099634 10.461948 38 H 9.975264 10.539595 11.924886 12.764243 12.310583 39 H 8.075251 8.096821 9.378974 10.520019 10.510154 40 H 5.840290 6.067377 7.410402 8.422125 8.265131 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383489 2.165420 1.084906 44 H 2.739428 3.977594 4.907961 4.960366 4.030939 45 H 3.453173 4.465101 5.683947 6.108619 5.413806 46 H 3.330034 3.685490 4.786078 5.491234 5.257725 47 H 4.009205 4.748954 5.679607 6.002461 5.433544 48 H 2.665091 3.207623 3.966938 4.283529 3.885934 31 32 33 34 35 31 C 0.000000 32 H 6.363736 0.000000 33 H 2.966037 4.162851 0.000000 34 H 4.428285 4.985621 4.936295 0.000000 35 H 2.822193 7.099961 4.713790 3.478325 0.000000 36 H 7.829352 8.731961 8.488231 5.171439 5.219357 37 H 9.082495 8.325753 9.186865 5.558688 6.815444 38 H 10.966880 9.046316 10.806828 6.942789 8.936767 39 H 9.374285 7.323931 9.421133 4.961533 8.060669 40 H 7.073770 6.435767 7.515800 2.703042 5.604243 41 H 3.371248 5.057624 4.094048 3.176234 4.531426 42 H 3.392061 7.729956 4.620951 6.934224 6.071505 43 H 2.137773 7.851821 3.940336 6.552803 4.572819 44 H 2.797352 5.163322 2.684256 3.641854 2.564916 45 H 4.096413 4.613591 3.793028 2.552825 3.055632 46 H 4.260106 7.310225 6.158654 2.615573 3.063796 47 H 4.433334 8.529888 6.745866 3.862378 2.517328 48 H 3.079622 7.765003 5.621530 3.717258 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324845 0.000000 38 H 4.726961 2.462525 0.000000 39 H 6.304209 4.963924 4.307899 0.000000 40 H 4.757361 4.302272 4.962781 2.477741 0.000000 41 H 8.185449 8.732002 9.991585 7.243208 5.377440 42 H 11.087159 12.184157 13.834831 11.494574 9.442844 43 H 9.714934 11.114602 13.068615 11.478518 9.188234 44 H 5.965974 7.011596 8.965294 8.253406 6.074686 45 H 4.771304 5.428329 7.243976 6.627387 4.575215 46 H 5.813990 6.860846 8.424719 6.308649 3.967741 47 H 5.432688 7.011837 8.900466 7.515355 5.117007 48 H 6.732076 8.111633 9.907422 8.018038 5.634602 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465625 5.956980 4.509835 0.000000 45 H 4.539664 7.164247 6.067668 1.773165 0.000000 46 H 3.523839 6.455147 6.092756 4.758795 4.400551 47 H 4.916976 6.925706 6.014404 4.911379 4.844921 48 H 3.563083 5.188412 4.586177 4.420201 4.745669 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327057 0.0737501 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8659451127 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8115386738 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= -0.000024 -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 4.22D-15 for 1652. 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 3.77D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 3027 2457. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000003056 -0.000001853 2 9 -0.000000551 -0.000001561 -0.000001091 3 9 0.000002212 0.000002616 0.000001236 4 8 0.000000620 0.000000931 0.000000011 5 7 -0.000002182 0.000001051 0.000000760 6 7 -0.000001979 0.000001178 0.000001205 7 7 -0.000002932 0.000002181 0.000001741 8 7 0.000000283 -0.000000905 -0.000000651 9 7 0.000000074 0.000001985 0.000001191 10 6 -0.000002773 0.000002308 0.000002187 11 6 -0.000002429 0.000000961 0.000001165 12 6 -0.000001423 -0.000000445 0.000000046 13 6 0.000000177 -0.000000051 -0.000000162 14 6 0.000000724 -0.000001321 -0.000000923 15 6 0.000002282 -0.000001021 -0.000001017 16 6 0.000000358 -0.000001744 -0.000001160 17 6 -0.000000436 -0.000002503 -0.000001647 18 6 0.000000089 -0.000001397 -0.000000784 19 6 0.000000194 0.000001397 0.000000915 20 6 0.000000030 -0.000000669 -0.000000386 21 6 -0.000000716 -0.000001011 -0.000000666 22 6 -0.000000494 -0.000000468 -0.000000159 23 6 -0.000000058 0.000000740 0.000000500 24 6 0.000000757 0.000001099 0.000000567 25 6 0.000000749 0.000000378 0.000000117 26 6 0.000000631 0.000000128 0.000000141 27 6 0.000001228 0.000001223 0.000000587 28 6 0.000001239 0.000001627 0.000000897 29 6 0.000001197 0.000000846 0.000000300 30 6 0.000000522 -0.000000243 -0.000000219 31 6 0.000000076 -0.000000457 -0.000000376 32 1 -0.000002957 0.000003076 0.000002475 33 1 -0.000002258 0.000000696 0.000000899 34 1 0.000000619 0.000000327 0.000000324 35 1 0.000000335 -0.000002027 -0.000001309 36 1 -0.000000642 -0.000003157 -0.000001852 37 1 -0.000001299 -0.000001861 -0.000000965 38 1 -0.000001223 -0.000000672 -0.000000216 39 1 0.000001374 0.000001920 0.000000999 40 1 0.000001318 0.000000720 0.000000197 41 1 0.000001465 0.000001818 0.000000948 42 1 0.000001350 0.000001135 0.000000521 43 1 0.000000130 -0.000000816 -0.000000544 44 1 -0.000001806 -0.000001048 -0.000000319 45 1 -0.000001693 -0.000000533 -0.000000042 46 1 0.000002729 -0.000000443 -0.000000763 47 1 0.000002721 -0.000001964 -0.000001737 48 1 0.000002604 -0.000000963 -0.000001089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003157 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000526 RMS 0.000000078 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= -1.82D-12 DEPred=-1.61D-11 R= 1.13D-01 Trust test= 1.13D-01 RLast= 9.11D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-7.46402534D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.39759521D-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 3.27922 0.00000 0.00000 0.00000 0.00000 3.27922 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R4 2.54428 0.00000 0.00000 0.00000 0.00000 2.54429 R5 2.65515 -0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.84976 0.00000 0.00000 0.00000 0.00000 1.84976 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54119 -0.00000 0.00000 -0.00000 -0.00000 2.54119 R9 2.72580 -0.00000 0.00000 -0.00000 -0.00000 2.72580 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49830 -0.00000 0.00000 -0.00000 -0.00000 2.49830 R13 2.46475 -0.00000 0.00000 -0.00000 -0.00000 2.46475 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06076 -0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70029 0.00000 0.00000 0.00000 0.00000 2.70029 R33 2.65167 -0.00000 0.00000 -0.00000 -0.00000 2.65167 R34 2.65127 -0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65140 -0.00000 0.00000 -0.00000 -0.00000 2.65140 R38 2.05055 -0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64971 -0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 -0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 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 1.56443 0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85047 0.00000 0.00000 0.00000 0.00000 1.85047 A3 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11243 0.00000 0.00000 0.00000 0.00000 2.11244 A5 2.25108 -0.00000 0.00000 -0.00000 -0.00000 2.25108 A6 1.78642 -0.00000 0.00000 -0.00000 -0.00000 1.78642 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96125 0.00000 0.00000 0.00000 0.00000 1.96125 A9 2.01067 -0.00000 0.00000 0.00000 0.00000 2.01067 A10 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15103 -0.00000 0.00000 -0.00000 -0.00000 2.15103 A12 1.92756 0.00000 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 1.94258 -0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90267 0.00000 0.00000 -0.00000 -0.00000 1.90267 A17 1.86640 0.00000 0.00000 0.00000 0.00000 1.86640 A18 1.93475 0.00000 0.00000 -0.00000 -0.00000 1.93474 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89779 -0.00000 0.00000 -0.00000 -0.00000 1.89779 A21 1.91674 0.00000 0.00000 0.00000 0.00000 1.91674 A22 1.93029 0.00000 0.00000 -0.00000 -0.00000 1.93029 A23 1.87349 -0.00000 0.00000 -0.00000 -0.00000 1.87349 A24 1.91044 -0.00000 0.00000 0.00000 0.00000 1.91044 A25 1.90219 0.00000 0.00000 -0.00000 -0.00000 1.90219 A26 1.93023 0.00000 0.00000 0.00000 0.00000 1.93024 A27 1.93973 -0.00000 0.00000 -0.00000 -0.00000 1.93973 A28 1.91418 0.00000 0.00000 0.00000 0.00000 1.91418 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91405 -0.00000 0.00000 -0.00000 -0.00000 1.91405 A31 1.90935 0.00000 0.00000 -0.00000 -0.00000 1.90935 A32 1.89582 -0.00000 0.00000 0.00000 0.00000 1.89582 A33 1.92139 -0.00000 0.00000 0.00000 0.00000 1.92139 A34 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A35 1.92829 -0.00000 0.00000 0.00000 0.00000 1.92829 A36 1.89764 -0.00000 0.00000 -0.00000 -0.00000 1.89764 A37 1.89452 -0.00000 0.00000 -0.00000 -0.00000 1.89452 A38 1.89240 -0.00000 0.00000 -0.00000 -0.00000 1.89240 A39 1.98203 -0.00000 0.00000 -0.00000 -0.00000 1.98203 A40 2.15581 0.00000 0.00000 0.00000 0.00000 2.15582 A41 2.14534 0.00000 0.00000 -0.00000 -0.00000 2.14534 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10815 0.00000 0.00000 0.00000 0.00000 2.10815 A44 2.24822 -0.00000 0.00000 -0.00000 -0.00000 2.24822 A45 1.99045 -0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08372 -0.00000 0.00000 -0.00000 -0.00000 2.08372 A47 2.20894 0.00000 0.00000 0.00000 0.00000 2.20895 A48 2.11562 0.00000 0.00000 0.00000 0.00000 2.11562 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07813 0.00000 0.00000 0.00000 0.00000 2.07813 A51 2.10696 -0.00000 0.00000 -0.00000 -0.00000 2.10696 A52 2.09791 -0.00000 0.00000 -0.00000 -0.00000 2.09791 A53 2.07814 0.00000 0.00000 0.00000 0.00000 2.07814 A54 2.08860 0.00000 0.00000 0.00000 0.00000 2.08860 A55 2.10152 -0.00000 0.00000 -0.00000 -0.00000 2.10152 A56 2.09302 -0.00000 0.00000 0.00000 0.00000 2.09302 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09348 -0.00000 0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000156 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.704547D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995442 7.984300 6.706317 2 9 0 -2.014303 10.796734 2.824208 3 9 0 2.463747 9.476362 0.054288 4 8 0 1.049215 8.394194 4.507369 5 7 0 1.083032 11.160041 5.095507 6 7 0 2.108704 10.875576 5.924527 7 7 0 2.700844 12.490062 4.453912 8 7 0 -0.529433 7.361494 6.476605 9 7 0 3.814984 4.264222 11.912592 10 6 0 3.051101 11.699999 5.501637 11 6 0 1.454049 12.115008 4.224470 12 6 0 -0.144468 10.404107 5.144610 13 6 0 -0.084089 9.167660 4.204845 14 6 0 -1.387653 8.322018 4.372606 15 6 0 -1.376626 7.099755 3.447388 16 6 0 -1.519684 7.874236 5.800091 17 6 0 -2.201416 7.296721 8.061962 18 6 0 -0.888169 7.035719 7.764636 19 6 0 3.016084 4.736446 11.211059 20 6 0 0.111761 6.450621 8.664184 21 6 0 -0.089854 6.417307 10.052426 22 6 0 0.857271 5.852851 10.892013 23 6 0 2.034526 5.316014 10.349379 24 6 0 2.251844 5.351019 8.964597 25 6 0 1.295140 5.914784 8.134202 26 6 0 0.062860 9.644520 2.768863 27 6 0 1.203654 9.323510 2.033394 28 6 0 1.350578 9.800495 0.738777 29 6 0 0.394187 10.599687 0.128433 30 6 0 -0.749338 10.926287 0.851622 31 6 0 -0.894013 10.448220 2.145031 32 1 0 4.024369 11.736144 5.972217 33 1 0 0.792756 12.501758 3.462269 34 1 0 0.850016 7.941962 5.352327 35 1 0 -2.242499 8.956743 4.125405 36 1 0 -2.739547 7.104415 8.979633 37 1 0 -0.985671 6.851877 10.484659 38 1 0 0.697493 5.832420 11.965098 39 1 0 3.163807 4.934622 8.549071 40 1 0 1.454549 5.937029 7.061515 41 1 0 1.972611 8.706132 2.481050 42 1 0 0.543399 10.955661 -0.885222 43 1 0 -1.529815 11.547838 0.425534 44 1 0 -0.974930 11.057084 4.874129 45 1 0 -0.276419 10.078951 6.177758 46 1 0 -0.498369 6.482903 3.651090 47 1 0 -2.273728 6.494758 3.601388 48 1 0 -1.346471 7.412749 2.400486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893178 0.000000 3 F 8.733755 5.428514 0.000000 4 O 4.621973 4.241505 4.796032 0.000000 5 N 5.414239 3.858014 5.491360 2.827889 0.000000 6 N 5.918021 5.159203 6.045128 3.047641 1.349147 7 N 7.604136 5.268387 5.338098 4.416659 2.190415 8 N 2.553793 5.229313 7.394454 2.726992 4.351601 9 N 9.344848 12.619549 13.023502 8.918714 10.074151 10 C 7.198496 5.800244 5.912966 3.990547 2.080816 11 C 6.558985 3.965860 5.037099 3.753449 1.344738 12 C 4.052462 3.005779 5.794383 2.422954 1.442429 13 C 4.016675 2.878500 4.879948 1.405044 2.474880 14 C 2.853987 2.985707 5.900311 2.441659 3.831611 15 C 3.744810 3.802978 5.648881 2.946834 5.025150 16 C 1.735287 4.200182 7.172781 2.922452 4.250539 17 C 1.714940 6.302315 9.520369 4.940261 5.874751 18 C 2.541740 6.310407 8.754516 4.026003 5.293384 19 C 8.184113 11.505266 12.134472 7.885883 9.077403 20 C 3.979965 7.583809 9.424291 4.683525 5.988110 21 C 4.700464 8.667758 10.762967 5.996100 6.959902 22 C 6.075074 9.888246 11.539796 6.874514 7.862361 23 C 6.759603 10.151823 11.112229 6.676460 7.915881 24 C 6.290311 9.249876 9.821251 5.529386 7.076773 25 C 4.973012 7.936113 8.907047 4.400212 6.065589 26 C 5.254815 2.375976 3.627872 2.357671 2.958179 27 C 6.423558 3.626433 2.351183 2.647269 3.572664 28 C 7.602499 4.082148 1.346378 4.033707 4.571765 29 C 7.848464 3.620339 2.355936 4.946549 5.045823 30 C 6.926596 2.346916 3.614131 4.796955 4.628475 31 C 5.593946 1.355652 4.073115 3.684535 3.622251 32 H 7.993309 6.874446 6.524113 4.708074 3.122816 33 H 6.729169 3.345715 4.853820 4.246185 2.133525 34 H 4.077086 4.769217 5.746976 0.978850 3.236709 35 H 2.858964 2.265117 6.244417 3.361210 4.105456 36 H 2.451050 7.214462 10.600103 6.001615 6.793132 37 H 4.426899 8.677701 11.295090 6.499808 7.202970 38 H 6.776661 10.749610 12.580356 7.893295 8.701923 39 H 7.115661 9.692845 9.658096 5.724989 7.417046 40 H 4.911202 7.321505 7.914960 3.567298 5.593126 41 H 6.561667 4.514848 2.592999 2.248541 3.694375 42 H 8.887285 4.508543 2.599758 5.991410 6.008501 43 H 7.368520 2.559789 4.514131 5.766996 5.365259 44 H 4.108696 2.313062 6.128137 3.364916 2.072394 45 H 3.472754 3.844705 6.735615 2.717703 2.046492 46 H 4.221845 4.646604 5.538223 2.604086 5.144199 47 H 3.518549 4.379305 6.626881 3.933269 5.938442 48 H 4.646069 3.475182 4.927565 3.337888 5.216111 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428694 6.389694 0.000000 9 N 9.081757 11.159645 7.616889 0.000000 10 C 1.321598 1.358164 5.709064 9.847570 0.000000 11 C 2.203397 1.322046 5.621584 11.239042 2.086615 12 C 2.430501 3.595007 3.343636 9.958967 3.466766 13 C 3.268429 4.342378 2.936233 9.932565 4.233654 14 C 4.599308 5.839094 2.466973 10.019208 5.691046 15 C 5.704434 6.833320 3.156326 10.327280 6.707231 16 C 4.710491 6.397727 1.304289 8.879951 5.968049 17 C 5.996162 8.001311 2.305012 7.760184 7.316629 18 C 5.206895 7.320640 1.376171 6.856120 6.511108 19 C 8.152280 10.289654 6.471215 1.163350 9.004987 20 C 5.574381 7.804140 2.454857 5.389467 6.796866 21 C 6.461375 8.718355 3.724408 4.831537 7.647360 22 C 7.174243 9.428706 4.867729 3.509044 8.249738 23 C 7.105882 9.309538 5.075062 2.592283 8.080179 24 C 6.307396 8.456585 4.238823 3.509302 7.276019 25 C 5.491266 7.665170 2.858263 4.832204 6.594127 26 C 3.957170 4.230302 4.394356 11.253169 4.541215 27 C 4.285900 4.257644 5.157055 11.402368 4.592327 28 C 5.350006 4.781131 6.511976 12.711324 5.402290 29 C 6.050652 5.253946 7.185976 13.809648 6.094358 30 C 5.822830 5.227393 6.663073 13.695299 6.055131 31 C 4.845981 4.735298 5.331353 12.482857 5.328947 32 H 2.100625 2.150666 6.334752 9.547854 1.081667 33 H 3.230929 2.150416 6.103828 12.181905 3.146738 34 H 3.243116 4.991787 1.871850 8.084174 4.357742 35 H 5.084459 6.085137 3.317763 10.924885 6.118960 36 H 6.860092 8.892986 3.349006 7.722099 8.169911 37 H 6.823497 9.041540 4.066001 5.637485 8.039299 38 H 7.994588 10.235015 5.828119 3.490094 9.041254 39 H 6.580001 8.606355 4.881070 3.490951 7.420909 40 H 5.109785 7.162059 2.511455 5.648263 6.180131 41 H 4.072167 4.329046 4.902319 10.586731 4.387520 42 H 6.987795 5.959471 8.262294 14.807520 6.901781 43 H 6.627947 5.917270 7.425745 14.614049 6.839208 44 H 3.262680 3.967534 4.052627 10.891566 4.125050 45 H 2.527360 4.201095 2.745523 9.134493 3.762622 46 H 5.591147 6.853134 2.959125 9.580186 6.575816 47 H 6.617722 7.836889 3.472847 10.541527 7.685004 48 H 6.028953 6.810023 4.157514 11.270936 6.880137 11 12 13 14 15 11 C 0.000000 12 C 2.515770 0.000000 13 C 3.324623 1.554222 0.000000 14 C 4.741729 2.544916 1.562861 0.000000 15 C 5.811140 3.913760 2.553551 1.532996 0.000000 16 C 5.413854 2.953155 2.505732 1.501884 2.481028 17 C 7.162727 4.732634 4.781301 3.914689 4.691840 18 C 6.619512 4.331705 4.226563 3.661955 4.345264 19 C 10.280834 8.883314 8.850637 8.888963 9.227985 20 C 7.321071 5.299349 5.225549 4.916097 5.463664 21 C 8.295330 6.323307 6.462096 6.129646 6.763730 22 C 9.166618 7.399328 7.522788 7.323874 7.871944 23 C 9.169394 7.597784 7.555066 7.514598 7.902858 24 C 8.298001 6.772615 6.532885 6.569563 6.831066 25 C 7.331714 5.582486 5.284253 5.209775 5.523469 26 C 3.187085 2.502825 1.520208 2.534757 3.001391 27 C 3.557523 3.558762 2.529381 3.631773 3.688131 28 C 4.185419 4.691575 3.804258 4.784195 4.697682 29 C 4.494111 5.048806 4.347020 5.135732 5.138168 30 C 4.200486 4.366725 3.844402 4.425720 4.666246 31 C 3.551851 3.092125 2.557077 3.118735 3.625089 32 H 3.131246 4.454039 5.157533 6.595832 7.552590 33 H 1.080664 2.847595 3.526540 4.801367 5.821347 34 H 4.364772 2.663514 1.921355 2.472137 3.048940 35 H 4.863015 2.745064 2.170144 1.093044 2.158205 36 H 8.081080 5.685930 5.840123 4.953268 5.697658 37 H 8.534796 6.468546 6.753649 6.299214 7.052480 38 H 9.998030 8.253985 8.482702 8.257836 8.857735 39 H 8.554729 7.242258 6.880389 7.045076 7.164530 40 H 6.798253 5.117242 4.578750 4.582196 4.735968 41 H 3.863788 3.802591 2.722957 3.875166 3.838183 42 H 5.318113 6.093952 5.431341 6.189491 6.109502 43 H 4.863851 5.049454 4.694524 5.099559 5.379639 44 H 2.727856 1.090508 2.193505 2.811130 4.225803 45 H 3.309892 1.091115 2.181703 2.753221 4.188196 46 H 5.988431 4.210901 2.772398 2.166508 1.092399 47 H 6.772870 4.711506 3.507575 2.172276 1.092945 48 H 5.768975 4.233586 2.815853 2.172032 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726415 6.610153 5.692775 0.000000 20 C 3.590448 2.535615 1.466760 4.226117 0.000000 21 C 4.716927 3.032162 2.500745 3.716797 1.403202 22 C 5.971899 4.410160 3.771767 2.451250 2.424116 23 C 6.314501 5.205639 4.263852 1.428933 2.797185 24 C 5.532191 4.942877 3.760028 2.451194 2.424733 25 C 4.148585 3.760435 2.481918 3.717147 1.402993 26 C 3.850545 6.217395 5.715597 10.202029 6.705087 27 C 4.868775 7.214292 6.515892 10.419002 7.308426 28 C 6.129093 8.515550 7.875194 11.751051 8.693009 29 C 6.577135 8.977061 8.523961 12.809237 9.494923 30 C 5.864794 8.201908 7.933824 12.641617 9.044844 31 C 4.514014 6.830177 6.574584 11.406406 7.713088 32 H 6.758734 7.926911 7.031344 8.801016 7.105769 33 H 5.676861 7.564037 7.156357 11.193167 8.008741 34 H 2.412583 4.131549 3.108343 7.020821 3.706415 35 H 2.121051 4.272452 4.332268 9.781109 5.694181 36 H 3.491443 1.081058 2.215521 6.611643 2.942262 37 H 4.824475 2.746886 2.727972 4.584403 2.163214 38 H 6.862374 5.077629 4.648240 2.673125 3.409001 39 H 6.175217 5.882381 4.631248 2.673439 3.409764 40 H 3.766964 4.026877 2.681386 4.593311 2.152999 41 H 4.889193 7.110241 6.236235 9.646777 6.839681 42 H 7.644927 10.048580 9.603925 13.824356 10.567537 43 H 6.510094 8.765733 8.639059 13.542075 9.826074 44 H 3.359269 5.080047 4.953174 9.799763 6.063408 45 H 2.559122 3.872550 3.486213 8.044691 4.415628 46 H 2.756283 4.797756 4.168790 8.517900 5.050189 47 H 2.702931 4.532669 4.420977 9.432966 5.596820 48 H 3.435155 5.726841 5.396879 10.189244 6.502772 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411227 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967968 8.999634 8.949171 7.849390 6.649534 27 C 8.626938 9.520535 9.268548 8.057355 6.989108 28 C 10.013235 10.904836 10.627419 9.395437 8.354288 29 C 10.780178 11.772916 11.622205 10.444003 9.319462 30 C 10.267455 11.363556 11.376839 10.291311 9.073645 31 C 8.911893 10.034645 10.110747 9.076583 7.823976 32 H 7.865429 8.297472 8.021041 7.270901 6.783149 33 H 9.012753 9.970618 10.030413 9.139891 8.091203 34 H 5.029797 5.920520 5.767945 4.661180 3.470794 35 H 6.797955 8.064100 8.383657 7.524503 6.151330 36 H 2.940047 4.261538 5.278859 5.290426 4.290533 37 H 1.085433 2.135516 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144950 1.084695 41 H 8.174242 8.951508 8.567808 7.305555 6.341034 42 H 11.858744 12.839021 12.658805 11.460791 10.359805 43 H 11.003312 12.152293 12.248382 11.207904 9.956667 44 H 7.008970 8.164309 8.484992 7.726784 6.498042 45 H 5.334369 6.431903 6.740063 6.042510 4.861867 46 H 6.414693 7.393625 7.255636 6.089187 4.861864 47 H 6.811108 7.960427 8.092333 7.110060 5.798240 48 H 7.818068 8.910432 8.888889 7.764416 6.488259 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789203 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507261 5.412168 6.187471 6.972774 7.047315 33 H 3.029417 3.508814 3.876261 3.858912 3.416964 34 H 3.192586 3.612347 4.998956 5.878806 5.632094 35 H 2.761869 4.048085 5.009128 5.062328 4.101986 36 H 7.271814 8.289960 9.586953 10.019030 9.199576 37 H 8.272351 9.073367 10.446752 11.099618 10.461935 38 H 9.975249 10.539575 11.924866 12.764226 12.310571 39 H 8.075260 8.096826 9.378978 10.520024 10.510161 40 H 5.840304 6.067388 7.410412 8.422136 8.265143 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383488 2.165421 1.084906 44 H 2.739433 3.977597 4.907967 4.960376 4.030951 45 H 3.453173 4.465093 5.683940 6.108618 5.413812 46 H 3.330034 3.685495 4.786083 5.491237 5.257725 47 H 4.009207 4.748961 5.679616 6.002469 5.433547 48 H 2.665092 3.207631 3.966948 4.283537 3.885936 31 32 33 34 35 31 C 0.000000 32 H 6.363693 0.000000 33 H 2.966028 4.162851 0.000000 34 H 4.428286 4.985640 4.936329 0.000000 35 H 2.822197 7.099959 4.713773 3.478328 0.000000 36 H 7.829356 8.732011 8.488214 5.171440 5.219358 37 H 9.082482 8.325786 9.186834 5.558675 6.815438 38 H 10.966869 9.046363 10.806814 6.942778 8.936762 39 H 9.374295 7.324033 9.421199 4.961541 8.060671 40 H 7.073783 6.435859 7.515863 2.703061 5.604246 41 H 3.371248 5.057562 4.094097 3.176226 4.531430 42 H 3.392062 7.729863 4.620960 6.934221 6.071514 43 H 2.137773 7.851759 3.940312 6.552803 4.572826 44 H 2.797363 5.163324 2.684240 3.641853 2.564908 45 H 4.096422 4.613601 3.793021 2.552824 3.055646 46 H 4.260104 7.310221 6.158675 2.615569 3.063796 47 H 4.433335 8.529888 6.745868 3.862378 2.517328 48 H 3.079620 7.764981 5.621538 3.717255 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324857 0.000000 38 H 4.726966 2.462526 0.000000 39 H 6.304203 4.963924 4.307898 0.000000 40 H 4.757353 4.302272 4.962781 2.477742 0.000000 41 H 8.185445 8.731979 9.991562 7.243212 5.377451 42 H 11.087163 12.184141 13.834813 11.494578 9.442854 43 H 9.714940 11.114591 13.068605 11.478526 9.188245 44 H 5.965956 7.011557 8.965264 8.253417 6.074701 45 H 4.771306 5.428300 7.243951 6.627397 4.575236 46 H 5.813994 6.860851 8.424722 6.308639 3.967728 47 H 5.432696 7.011850 8.900476 7.515342 5.116990 48 H 6.732080 8.111635 9.907423 8.018031 5.634595 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465625 5.956990 4.509848 0.000000 45 H 4.539650 7.164245 6.067678 1.773165 0.000000 46 H 3.523845 6.455151 6.092755 4.758789 4.400553 47 H 4.916984 6.925715 6.014406 4.911371 4.844932 48 H 3.563093 5.188420 4.586176 4.420196 4.745675 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327058 0.0737500 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8660704481 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8116639527 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= 0.000025 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 2923. 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 2923. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2769 367. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000197 -0.000002973 -0.000001910 2 9 -0.000000444 -0.000001630 -0.000000746 3 9 0.000002016 0.000002641 0.000001354 4 8 0.000000633 0.000000559 0.000000743 5 7 -0.000001889 0.000000320 0.000000842 6 7 -0.000002519 0.000001702 0.000001437 7 7 -0.000002709 0.000002127 0.000002013 8 7 0.000000593 -0.000000869 -0.000000635 9 7 0.000000181 0.000001962 0.000001276 10 6 -0.000002663 0.000002292 0.000001717 11 6 -0.000002338 0.000001335 0.000001148 12 6 -0.000001430 -0.000000277 -0.000000002 13 6 0.000000087 -0.000000284 -0.000000098 14 6 0.000000798 -0.000001269 -0.000001001 15 6 0.000002311 -0.000001273 -0.000001268 16 6 0.000000376 -0.000001504 -0.000001041 17 6 -0.000000292 -0.000002594 -0.000001467 18 6 -0.000000055 -0.000001379 -0.000000990 19 6 0.000000017 0.000001405 0.000000836 20 6 0.000000025 -0.000000683 -0.000000486 21 6 -0.000000672 -0.000001106 -0.000000434 22 6 -0.000000848 -0.000000294 -0.000000087 23 6 0.000000217 0.000000660 0.000000359 24 6 0.000000841 0.000001090 0.000000540 25 6 0.000000788 0.000000440 0.000000129 26 6 0.000000361 0.000000236 -0.000000103 27 6 0.000001123 0.000001296 0.000000590 28 6 0.000001698 0.000001531 0.000000591 29 6 0.000001042 0.000000878 0.000000393 30 6 0.000000381 -0.000000196 -0.000000223 31 6 0.000000234 -0.000000625 -0.000000360 32 1 -0.000003049 0.000003031 0.000002490 33 1 -0.000002334 0.000000690 0.000000806 34 1 0.000000485 0.000000582 0.000000057 35 1 0.000000373 -0.000001937 -0.000001348 36 1 -0.000000755 -0.000003130 -0.000001902 37 1 -0.000001295 -0.000001907 -0.000000971 38 1 -0.000001241 -0.000000690 -0.000000210 39 1 0.000001378 0.000001943 0.000000969 40 1 0.000001342 0.000000694 0.000000228 41 1 0.000001443 0.000001870 0.000000875 42 1 0.000001382 0.000001149 0.000000443 43 1 0.000000180 -0.000000818 -0.000000553 44 1 -0.000001866 -0.000000993 -0.000000333 45 1 -0.000001723 -0.000000725 -0.000000147 46 1 0.000002690 -0.000000421 -0.000000757 47 1 0.000002732 -0.000001898 -0.000001699 48 1 0.000002589 -0.000000960 -0.000001065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003130 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 0.000000573 RMS 0.000000083 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= 3.73D-11 DEPred=-1.70D-11 R=-2.19D+00 Trust test=-2.19D+00 RLast= 9.27D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-8.38589327D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.39759562D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002619 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 -0.00000 0.00000 -0.00000 -0.00000 3.27922 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R4 2.54429 -0.00000 0.00000 -0.00000 -0.00000 2.54428 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.84976 -0.00000 0.00000 -0.00000 -0.00000 1.84976 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54119 0.00000 0.00000 0.00000 0.00000 2.54119 R9 2.72580 0.00000 0.00000 0.00000 0.00000 2.72580 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49830 0.00000 0.00000 0.00000 0.00000 2.49830 R13 2.46475 0.00000 0.00000 0.00000 0.00000 2.46475 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 -0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06076 0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 -0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70029 -0.00000 0.00000 -0.00000 -0.00000 2.70029 R33 2.65167 0.00000 0.00000 0.00000 0.00000 2.65167 R34 2.65127 0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65140 0.00000 0.00000 0.00000 0.00000 2.65140 R38 2.05055 0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64971 0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 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 1.56443 -0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85047 -0.00000 0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.818195D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995440 7.984302 6.706312 2 9 0 -2.014304 10.796741 2.824215 3 9 0 2.463718 9.476347 0.054260 4 8 0 1.049215 8.394200 4.507365 5 7 0 1.083041 11.160032 5.095516 6 7 0 2.108684 10.875574 5.924573 7 7 0 2.700883 12.490027 4.453944 8 7 0 -0.529429 7.361503 6.476603 9 7 0 3.814988 4.264236 11.912595 10 6 0 3.051103 11.699978 5.501694 11 6 0 1.454092 12.114981 4.224474 12 6 0 -0.144469 10.404112 5.144602 13 6 0 -0.084090 9.167664 4.204838 14 6 0 -1.387653 8.322021 4.372602 15 6 0 -1.376627 7.099756 3.447386 16 6 0 -1.519680 7.874242 5.800089 17 6 0 -2.201414 7.296722 8.061958 18 6 0 -0.888166 7.035724 7.764633 19 6 0 3.016088 4.736459 11.211061 20 6 0 0.111764 6.450628 8.664181 21 6 0 -0.089864 6.417290 10.052422 22 6 0 0.857262 5.852836 10.892009 23 6 0 2.034530 5.316024 10.349379 24 6 0 2.251862 5.351054 8.964600 25 6 0 1.295158 5.914816 8.134203 26 6 0 0.062854 9.644521 2.768855 27 6 0 1.203641 9.323506 2.033378 28 6 0 1.350556 9.800487 0.738757 29 6 0 0.394163 10.599680 0.128420 30 6 0 -0.749355 10.926287 0.851617 31 6 0 -0.894021 10.448223 2.145029 32 1 0 4.024358 11.736122 5.972302 33 1 0 0.792824 12.501724 3.462247 34 1 0 0.850015 7.941971 5.352324 35 1 0 -2.242498 8.956746 4.125401 36 1 0 -2.739547 7.104415 8.979627 37 1 0 -0.985692 6.851839 10.484653 38 1 0 0.697473 5.832386 11.965092 39 1 0 3.163835 4.934676 8.549076 40 1 0 1.454577 5.937078 7.061519 41 1 0 1.972600 8.706125 2.481028 42 1 0 0.543368 10.955652 -0.885237 43 1 0 -1.529833 11.547840 0.425535 44 1 0 -0.974922 11.057098 4.874112 45 1 0 -0.276434 10.078955 6.177748 46 1 0 -0.498370 6.482905 3.651088 47 1 0 -2.273729 6.494760 3.601390 48 1 0 -1.346474 7.412749 2.400483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893171 0.000000 3 F 8.733751 5.428514 0.000000 4 O 4.621972 4.241503 4.796040 0.000000 5 N 5.414234 3.858021 5.491386 2.827877 0.000000 6 N 5.917994 5.159212 6.045201 3.047650 1.349147 7 N 7.604131 5.268418 5.338139 4.416634 2.190415 8 N 2.553793 5.229307 7.394456 2.726990 4.351583 9 N 9.344848 12.619545 13.023522 8.918718 10.074130 10 C 7.198475 5.800265 5.913044 3.990541 2.080815 11 C 6.558991 3.965886 5.037104 3.753420 1.344738 12 C 4.052463 3.005767 5.794391 2.422953 1.442429 13 C 4.016675 2.878496 4.879949 1.405045 2.474880 14 C 2.853986 2.985705 5.900306 2.441658 3.831609 15 C 3.744807 3.802982 5.648871 2.946837 5.025150 16 C 1.735287 4.200176 7.172779 2.922450 4.250529 17 C 1.714940 6.302309 9.520370 4.940261 5.874741 18 C 2.541740 6.310401 8.754520 4.026003 5.293369 19 C 8.184114 11.505262 12.134490 7.885886 9.077381 20 C 3.979965 7.583804 9.424299 4.683526 5.988091 21 C 4.700462 8.667759 10.762985 5.996110 6.959901 22 C 6.075073 9.888245 11.539816 6.874523 7.862356 23 C 6.759603 10.151818 11.112244 6.676462 7.915860 24 C 6.290313 9.249866 9.821257 5.529380 7.076735 25 C 4.973014 7.936101 8.907049 4.400204 6.065551 26 C 5.254813 2.375975 3.627872 2.357674 2.958193 27 C 6.423555 3.626432 2.351183 2.647276 3.572683 28 C 7.602494 4.082149 1.346378 4.033714 4.571791 29 C 7.848457 3.620339 2.355936 4.946554 5.045849 30 C 6.926589 2.346917 3.614131 4.796958 4.628497 31 C 5.593941 1.355652 4.073115 3.684537 3.622267 32 H 7.993277 6.874469 6.524216 4.708074 3.122816 33 H 6.729190 3.345746 4.853778 4.246146 2.133525 34 H 4.077083 4.769211 5.746984 0.978850 3.236691 35 H 2.858963 2.265114 6.244409 3.361209 4.105459 36 H 2.451049 7.214454 10.600104 6.001615 6.793123 37 H 4.426897 8.677707 11.295112 6.499823 7.202984 38 H 6.776659 10.749614 12.580381 7.893308 8.701928 39 H 7.115663 9.692831 9.658097 5.724976 7.416997 40 H 4.911206 7.321489 7.914952 3.567277 5.593072 41 H 6.561667 4.514848 2.592999 2.248550 3.694390 42 H 8.887278 4.508544 2.599758 5.991416 6.008529 43 H 7.368512 2.559790 4.514131 5.766999 5.365280 44 H 4.108713 2.313046 6.128131 3.364916 2.072396 45 H 3.472743 3.844683 6.735627 2.717706 2.046491 46 H 4.221842 4.646607 5.538216 2.604089 5.144196 47 H 3.518543 4.379308 6.626869 3.933271 5.938440 48 H 4.646066 3.475190 4.927552 3.337892 5.216116 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428665 6.389665 0.000000 9 N 9.081722 11.159585 7.616891 0.000000 10 C 1.321598 1.358164 5.709030 9.847509 0.000000 11 C 2.203397 1.322046 5.621565 11.239005 2.086615 12 C 2.430500 3.595007 3.343635 9.958971 3.466765 13 C 3.268440 4.342375 2.936232 9.932569 4.233661 14 C 4.599306 5.839093 2.466974 10.019210 5.691045 15 C 5.704441 6.833320 3.156328 10.327284 6.707236 16 C 4.710469 6.397713 1.304290 8.879953 5.968028 17 C 5.996127 8.001293 2.305012 7.760184 7.316594 18 C 5.206859 7.320611 1.376171 6.856121 6.511067 19 C 8.152244 10.289596 6.471216 1.163350 9.004927 20 C 5.574343 7.804100 2.454857 5.389468 6.796817 21 C 6.461350 8.718334 3.724411 4.831537 7.647326 22 C 7.174217 9.428676 4.867731 3.509043 8.249698 23 C 7.105843 9.309484 5.075063 2.592283 8.080120 24 C 6.307344 8.456511 4.238822 3.509303 7.275943 25 C 5.491212 7.665101 2.858261 4.832204 6.594055 26 C 3.957204 4.230323 4.394356 11.253175 4.541249 27 C 4.285956 4.257668 5.157057 11.402380 4.592380 28 C 5.350070 4.781174 6.511978 12.711339 5.402360 29 C 6.050710 5.254002 7.185975 13.809659 6.094429 30 C 5.822872 5.227446 6.663071 13.695305 6.055187 31 C 4.846011 4.735335 5.331351 12.482860 5.328987 32 H 2.100625 2.150666 6.334713 9.547774 1.081667 33 H 3.230928 2.150416 6.103815 12.181874 3.146738 34 H 3.243107 4.991754 1.871847 8.084179 4.357719 35 H 5.084457 6.085148 3.317764 10.924887 6.118963 36 H 6.860054 8.892969 3.349007 7.722101 8.169874 37 H 6.823484 9.041540 4.066005 5.637484 8.039282 38 H 7.994569 10.234997 5.828122 3.490093 9.041224 39 H 6.579941 8.606263 4.881068 3.490952 7.420820 40 H 5.109720 7.161973 2.511452 5.648263 6.180046 41 H 4.072226 4.329054 4.902323 10.586747 4.387567 42 H 6.987856 5.959533 8.262293 14.807533 6.901858 43 H 6.627984 5.917328 7.425742 14.614053 6.839263 44 H 3.262675 3.967540 4.052637 10.891577 4.125049 45 H 2.527348 4.201093 2.745518 9.134504 3.762615 46 H 5.591154 6.853125 2.959127 9.580190 6.575816 47 H 6.617722 7.836889 3.472848 10.541529 7.685004 48 H 6.028970 6.810033 4.157516 11.270940 6.880155 11 12 13 14 15 11 C 0.000000 12 C 2.515771 0.000000 13 C 3.324615 1.554222 0.000000 14 C 4.741729 2.544915 1.562860 0.000000 15 C 5.811137 3.913761 2.553552 1.532997 0.000000 16 C 5.413848 2.953153 2.505731 1.501884 2.481028 17 C 7.162724 4.732638 4.781303 3.914689 4.691837 18 C 6.619497 4.331707 4.226564 3.661955 4.345263 19 C 10.280799 8.883318 8.850641 8.888965 9.227988 20 C 7.321048 5.299352 5.225552 4.916097 5.463664 21 C 8.295328 6.323324 6.462107 6.129650 6.763728 22 C 9.166608 7.399343 7.522798 7.323878 7.871943 23 C 9.169361 7.597788 7.555069 7.514600 7.902860 24 C 8.297949 6.772606 6.532880 6.569563 6.831072 25 C 7.331664 5.582475 5.284246 5.209774 5.523474 26 C 3.187090 2.502826 1.520208 2.534755 3.001390 27 C 3.557522 3.558767 2.529383 3.631769 3.688125 28 C 4.185430 4.691581 3.804259 4.784190 4.697674 29 C 4.494135 5.048807 4.347020 5.135726 5.138162 30 C 4.200516 4.366723 3.844401 4.425716 4.666243 31 C 3.551874 3.092121 2.557075 3.118732 3.625089 32 H 3.131246 4.454038 5.157543 6.595830 7.552597 33 H 1.080664 2.847597 3.526524 4.801368 5.821339 34 H 4.364742 2.663510 1.921354 2.472135 3.048942 35 H 4.863028 2.745062 2.170143 1.093044 2.158205 36 H 8.081080 5.685934 5.840125 4.953267 5.697654 37 H 8.534814 6.468574 6.753666 6.299220 7.052476 38 H 9.998032 8.254007 8.482716 8.257840 8.857733 39 H 8.554659 7.242241 6.880379 7.045075 7.164538 40 H 6.798184 5.117217 4.578734 4.582193 4.735978 41 H 3.863774 3.802600 2.722960 3.875162 3.838175 42 H 5.318140 6.093954 5.431341 6.189485 6.109495 43 H 4.863887 5.049450 4.694523 5.099555 5.379638 44 H 2.727866 1.090508 2.193506 2.811139 4.225810 45 H 3.309894 1.091115 2.181702 2.753211 4.188189 46 H 5.988419 4.210902 2.772400 2.166508 1.092399 47 H 6.772870 4.711506 3.507575 2.172276 1.092945 48 H 5.768977 4.233587 2.815855 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726416 6.610153 5.692775 0.000000 20 C 3.590448 2.535614 1.466761 4.226117 0.000000 21 C 4.716929 3.032160 2.500745 3.716796 1.403202 22 C 5.971900 4.410158 3.771767 2.451250 2.424116 23 C 6.314502 5.205639 4.263852 1.428932 2.797185 24 C 5.532192 4.942879 3.760028 2.451194 2.424734 25 C 4.148585 3.760438 2.481919 3.717147 1.402993 26 C 3.850543 6.217395 5.715598 10.202035 6.705089 27 C 4.868774 7.214293 6.515895 10.419013 7.308432 28 C 6.129091 8.515550 7.875196 11.751065 8.693015 29 C 6.577130 8.977058 8.523960 12.809246 9.494926 30 C 5.864789 8.201904 7.933822 12.641622 9.044845 31 C 4.514011 6.830174 6.574582 11.406408 7.713088 32 H 6.758708 7.926863 7.031293 8.800937 7.105706 33 H 5.676863 7.564049 7.156354 11.193139 8.008728 34 H 2.412579 4.131547 3.108342 7.020825 3.706416 35 H 2.121051 4.272452 4.332268 9.781111 5.694182 36 H 3.491442 1.081058 2.215522 6.611645 2.942264 37 H 4.824478 2.746880 2.727973 4.584403 2.163215 38 H 6.862376 5.077625 4.648240 2.673125 3.409001 39 H 6.175216 5.882383 4.631249 2.673440 3.409764 40 H 3.766964 4.026881 2.681387 4.593311 2.152999 41 H 4.889194 7.110245 6.236241 9.646792 6.839690 42 H 7.644922 10.048576 9.603924 13.824367 10.567541 43 H 6.510089 8.765727 8.639056 13.542079 9.826073 44 H 3.359281 5.080066 4.953189 9.799774 6.063422 45 H 2.559111 3.872546 3.486212 8.044701 4.415633 46 H 2.756284 4.797752 4.168789 8.517904 5.050189 47 H 2.702931 4.532663 4.420975 9.432968 5.596819 48 H 3.435156 5.726838 5.396878 10.189247 6.502773 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411228 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967979 8.999645 8.949176 7.849387 6.649529 27 C 8.626953 9.520551 9.268558 8.057356 6.989107 28 C 10.013250 10.904853 10.627430 9.395440 8.354288 29 C 10.780190 11.772929 11.622213 10.444004 9.319459 30 C 10.267463 11.363565 11.376843 10.291308 9.073640 31 C 8.911900 10.034652 10.110749 9.076578 7.823969 32 H 7.865378 8.297414 8.020965 7.270811 6.783064 33 H 9.012762 9.970618 10.030389 9.139845 8.091160 34 H 5.029806 5.920528 5.767949 4.661176 3.470787 35 H 6.797959 8.064103 8.383658 7.524502 6.151328 36 H 2.940043 4.261536 5.278861 5.290431 4.290539 37 H 1.085433 2.135515 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144949 1.084694 41 H 8.174260 8.951528 8.567822 7.305559 6.341035 42 H 11.858756 12.839034 12.658814 11.460792 10.359803 43 H 11.003318 12.152300 12.248384 11.207900 9.956661 44 H 7.008997 8.164333 8.485003 7.726783 6.498040 45 H 5.334389 6.431922 6.740073 6.042506 4.861859 46 H 6.414691 7.393624 7.255639 6.089193 4.861871 47 H 6.811100 7.960421 8.092334 7.110068 5.798248 48 H 7.818067 8.910432 8.888891 7.764422 6.488264 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396676 2.382780 2.726772 2.397722 1.386502 32 H 5.507302 5.412235 6.187559 6.972860 7.047381 33 H 3.029398 3.508775 3.876227 3.858899 3.416973 34 H 3.192587 3.612353 4.998962 5.878809 5.632095 35 H 2.761865 4.048079 5.009121 5.062319 4.101979 36 H 7.271814 8.289962 9.586953 10.019026 9.199571 37 H 8.272367 9.073388 10.446773 11.099634 10.461948 38 H 9.975264 10.539596 11.924887 12.764243 12.310583 39 H 8.075251 8.096821 9.378975 10.520020 10.510154 40 H 5.840290 6.067377 7.410402 8.422126 8.265132 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383489 2.165420 1.084906 44 H 2.739427 3.977593 4.907961 4.960365 4.030938 45 H 3.453173 4.465101 5.683948 6.108619 5.413806 46 H 3.330034 3.685491 4.786079 5.491234 5.257725 47 H 4.009205 4.748954 5.679607 6.002461 5.433544 48 H 2.665091 3.207623 3.966938 4.283529 3.885934 31 32 33 34 35 31 C 0.000000 32 H 6.363737 0.000000 33 H 2.966037 4.162851 0.000000 34 H 4.428285 4.985620 4.936295 0.000000 35 H 2.822192 7.099961 4.713790 3.478325 0.000000 36 H 7.829352 8.731960 8.488231 5.171439 5.219357 37 H 9.082495 8.325751 9.186866 5.558688 6.815444 38 H 10.966880 9.046314 10.806828 6.942789 8.936767 39 H 9.374285 7.323929 9.421132 4.961533 8.060669 40 H 7.073769 6.435766 7.515800 2.703042 5.604243 41 H 3.371248 5.057626 4.094048 3.176235 4.531426 42 H 3.392061 7.729959 4.620951 6.934224 6.071505 43 H 2.137773 7.851822 3.940337 6.552803 4.572819 44 H 2.797351 5.163322 2.684257 3.641854 2.564916 45 H 4.096413 4.613591 3.793028 2.552825 3.055632 46 H 4.260106 7.310225 6.158654 2.615573 3.063796 47 H 4.433334 8.529888 6.745867 3.862378 2.517328 48 H 3.079622 7.765003 5.621530 3.717258 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324845 0.000000 38 H 4.726961 2.462525 0.000000 39 H 6.304209 4.963924 4.307899 0.000000 40 H 4.757361 4.302272 4.962781 2.477741 0.000000 41 H 8.185449 8.732003 9.991586 7.243209 5.377440 42 H 11.087159 12.184158 13.834831 11.494575 9.442844 43 H 9.714933 11.114602 13.068615 11.478518 9.188234 44 H 5.965975 7.011596 8.965295 8.253407 6.074686 45 H 4.771304 5.428329 7.243977 6.627387 4.575216 46 H 5.813990 6.860846 8.424719 6.308649 3.967741 47 H 5.432688 7.011837 8.900466 7.515355 5.117007 48 H 6.732076 8.111633 9.907422 8.018038 5.634602 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465625 5.956979 4.509833 0.000000 45 H 4.539664 7.164246 6.067667 1.773165 0.000000 46 H 3.523839 6.455147 6.092756 4.758796 4.400551 47 H 4.916976 6.925706 6.014404 4.911379 4.844921 48 H 3.563083 5.188412 4.586177 4.420200 4.745669 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327057 0.0737501 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8659411139 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8115346769 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= -0.000026 -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 3.22D-15 for 504. 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 3.22D-15 for 504. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 2960 2758. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000237 -0.000003060 -0.000001853 2 9 -0.000000578 -0.000001550 -0.000001114 3 9 0.000002210 0.000002616 0.000001238 4 8 0.000000614 0.000000957 -0.000000032 5 7 -0.000002203 0.000001073 0.000000778 6 7 -0.000001971 0.000001156 0.000001185 7 7 -0.000002940 0.000002209 0.000001760 8 7 0.000000278 -0.000000908 -0.000000653 9 7 0.000000072 0.000001985 0.000001191 10 6 -0.000002773 0.000002304 0.000002183 11 6 -0.000002414 0.000000918 0.000001142 12 6 -0.000001418 -0.000000434 0.000000065 13 6 0.000000176 -0.000000040 -0.000000156 14 6 0.000000716 -0.000001327 -0.000000921 15 6 0.000002281 -0.000001018 -0.000001011 16 6 0.000000359 -0.000001750 -0.000001162 17 6 -0.000000439 -0.000002500 -0.000001647 18 6 0.000000090 -0.000001395 -0.000000783 19 6 0.000000201 0.000001396 0.000000915 20 6 0.000000030 -0.000000670 -0.000000384 21 6 -0.000000717 -0.000001009 -0.000000668 22 6 -0.000000491 -0.000000470 -0.000000158 23 6 -0.000000061 0.000000741 0.000000504 24 6 0.000000756 0.000001099 0.000000565 25 6 0.000000748 0.000000377 0.000000115 26 6 0.000000661 0.000000115 0.000000160 27 6 0.000001219 0.000001218 0.000000598 28 6 0.000001236 0.000001630 0.000000895 29 6 0.000001198 0.000000842 0.000000304 30 6 0.000000522 -0.000000243 -0.000000219 31 6 0.000000090 -0.000000447 -0.000000389 32 1 -0.000002957 0.000003077 0.000002475 33 1 -0.000002259 0.000000695 0.000000898 34 1 0.000000619 0.000000323 0.000000323 35 1 0.000000335 -0.000002037 -0.000001303 36 1 -0.000000640 -0.000003157 -0.000001852 37 1 -0.000001298 -0.000001861 -0.000000965 38 1 -0.000001222 -0.000000672 -0.000000216 39 1 0.000001375 0.000001920 0.000000999 40 1 0.000001317 0.000000721 0.000000197 41 1 0.000001470 0.000001812 0.000000954 42 1 0.000001349 0.000001134 0.000000524 43 1 0.000000129 -0.000000817 -0.000000544 44 1 -0.000001795 -0.000001054 -0.000000307 45 1 -0.000001691 -0.000000527 -0.000000040 46 1 0.000002730 -0.000000444 -0.000000763 47 1 0.000002721 -0.000001965 -0.000001738 48 1 0.000002604 -0.000000963 -0.000001089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003157 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 0.000000623 RMS 0.000000088 Search for a local minimum. Step number 185 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 185 DE= -2.73D-12 DEPred=-1.82D-11 R= 1.50D-01 Trust test= 1.50D-01 RLast= 9.47D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-9.45379863D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.39759521D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002683 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 0.00000 0.00000 0.00000 0.00000 3.27922 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R4 2.54428 0.00000 0.00000 0.00000 0.00000 2.54429 R5 2.65515 -0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.84976 0.00000 0.00000 0.00000 0.00000 1.84976 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54119 -0.00000 0.00000 -0.00000 -0.00000 2.54119 R9 2.72580 -0.00000 0.00000 -0.00000 -0.00000 2.72580 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49830 -0.00000 0.00000 -0.00000 -0.00000 2.49830 R13 2.46475 -0.00000 0.00000 -0.00000 -0.00000 2.46475 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06076 -0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70029 0.00000 0.00000 0.00000 0.00000 2.70029 R33 2.65167 -0.00000 0.00000 -0.00000 -0.00000 2.65167 R34 2.65127 -0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65140 -0.00000 0.00000 -0.00000 -0.00000 2.65140 R38 2.05055 -0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64971 -0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 -0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 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 1.56443 0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85047 0.00000 0.00000 0.00000 0.00000 1.85047 A3 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11243 0.00000 0.00000 0.00000 0.00000 2.11244 A5 2.25108 -0.00000 0.00000 -0.00000 -0.00000 2.25108 A6 1.78642 -0.00000 0.00000 -0.00000 -0.00000 1.78642 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96125 0.00000 0.00000 0.00000 0.00000 1.96125 A9 2.01067 -0.00000 0.00000 0.00000 0.00000 2.01067 A10 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15103 -0.00000 0.00000 -0.00000 -0.00000 2.15103 A12 1.92756 0.00000 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 1.94258 -0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90267 0.00000 0.00000 -0.00000 -0.00000 1.90267 A17 1.86640 0.00000 0.00000 0.00000 0.00000 1.86640 A18 1.93475 0.00000 0.00000 -0.00000 -0.00000 1.93474 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89779 -0.00000 0.00000 -0.00000 -0.00000 1.89779 A21 1.91674 0.00000 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0.00000 0.00000 0.00000 -3.13811 D30 0.94446 -0.00000 0.00000 0.00002 0.00002 0.94448 D31 3.06675 0.00000 0.00000 0.00002 0.00002 3.06677 D32 -1.10334 0.00000 0.00000 0.00002 0.00002 -1.10332 D33 3.06533 -0.00000 0.00000 0.00002 0.00002 3.06534 D34 -1.09557 -0.00000 0.00000 0.00002 0.00002 -1.09555 D35 1.01752 0.00000 0.00000 0.00002 0.00002 1.01754 D36 -1.11965 -0.00000 0.00000 0.00002 0.00002 -1.11963 D37 1.00264 0.00000 0.00000 0.00002 0.00002 1.00266 D38 3.11573 0.00000 0.00000 0.00002 0.00002 3.11575 D39 -1.04046 0.00000 0.00000 0.00000 0.00000 -1.04046 D40 1.07889 0.00000 0.00000 0.00000 0.00000 1.07889 D41 -3.13813 0.00000 0.00000 0.00000 0.00000 -3.13813 D42 3.12861 0.00000 0.00000 0.00000 0.00000 3.12861 D43 -1.03522 0.00000 0.00000 -0.00000 -0.00000 -1.03522 D44 1.03095 0.00000 0.00000 0.00000 0.00000 1.03095 D45 1.03260 -0.00000 0.00000 -0.00000 -0.00000 1.03260 D46 -3.13124 -0.00000 0.00000 -0.00000 -0.00000 -3.13124 D47 -1.06507 -0.00000 0.00000 -0.00000 -0.00000 -1.06507 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0.03242 D103 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D104 3.13693 0.00000 0.00000 -0.00000 -0.00000 3.13693 D105 -0.02773 -0.00000 0.00000 -0.00000 -0.00000 -0.02773 D106 3.10241 -0.00000 0.00000 -0.00000 -0.00000 3.10240 D107 -3.13141 -0.00000 0.00000 -0.00000 -0.00000 -3.13141 D108 -0.00128 -0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.13922 -0.00000 0.00000 -0.00000 -0.00000 3.13922 D110 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D111 0.00334 -0.00000 0.00000 -0.00000 -0.00000 0.00334 D112 -3.13584 -0.00000 0.00000 0.00000 0.00000 -3.13584 D113 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D114 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D115 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 D116 3.14016 0.00000 0.00000 0.00000 0.00000 3.14016 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D120 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13079 0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.952715D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995442 7.984300 6.706317 2 9 0 -2.014303 10.796734 2.824207 3 9 0 2.463748 9.476362 0.054289 4 8 0 1.049214 8.394194 4.507369 5 7 0 1.083032 11.160041 5.095506 6 7 0 2.108704 10.875576 5.924526 7 7 0 2.700842 12.490063 4.453910 8 7 0 -0.529433 7.361494 6.476605 9 7 0 3.814984 4.264222 11.912591 10 6 0 3.051101 11.699999 5.501635 11 6 0 1.454048 12.115009 4.224470 12 6 0 -0.144468 10.404107 5.144611 13 6 0 -0.084090 9.167660 4.204845 14 6 0 -1.387654 8.322018 4.372607 15 6 0 -1.376626 7.099755 3.447388 16 6 0 -1.519684 7.874236 5.800092 17 6 0 -2.201416 7.296720 8.061962 18 6 0 -0.888170 7.035719 7.764636 19 6 0 3.016084 4.736446 11.211059 20 6 0 0.111760 6.450621 8.664184 21 6 0 -0.089854 6.417307 10.052426 22 6 0 0.857271 5.852851 10.892013 23 6 0 2.034526 5.316013 10.349379 24 6 0 2.251844 5.351019 8.964597 25 6 0 1.295140 5.914783 8.134202 26 6 0 0.062860 9.644520 2.768863 27 6 0 1.203654 9.323511 2.033395 28 6 0 1.350579 9.800495 0.738778 29 6 0 0.394188 10.599687 0.128433 30 6 0 -0.749337 10.926287 0.851622 31 6 0 -0.894013 10.448220 2.145031 32 1 0 4.024370 11.736145 5.972215 33 1 0 0.792754 12.501759 3.462270 34 1 0 0.850016 7.941961 5.352327 35 1 0 -2.242499 8.956743 4.125405 36 1 0 -2.739547 7.104415 8.979633 37 1 0 -0.985671 6.851878 10.484660 38 1 0 0.697493 5.832420 11.965098 39 1 0 3.163807 4.934621 8.549071 40 1 0 1.454549 5.937029 7.061515 41 1 0 1.972611 8.706132 2.481051 42 1 0 0.543401 10.955661 -0.885221 43 1 0 -1.529815 11.547838 0.425534 44 1 0 -0.974931 11.057084 4.874130 45 1 0 -0.276418 10.078950 6.177759 46 1 0 -0.498369 6.482903 3.651090 47 1 0 -2.273728 6.494758 3.601388 48 1 0 -1.346471 7.412750 2.400486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893179 0.000000 3 F 8.733755 5.428514 0.000000 4 O 4.621973 4.241506 4.796031 0.000000 5 N 5.414240 3.858014 5.491359 2.827890 0.000000 6 N 5.918022 5.159203 6.045125 3.047640 1.349147 7 N 7.604137 5.268386 5.338097 4.416659 2.190415 8 N 2.553793 5.229314 7.394453 2.726992 4.351601 9 N 9.344848 12.619549 13.023501 8.918714 10.074152 10 C 7.198498 5.800244 5.912963 3.990547 2.080816 11 C 6.558985 3.965859 5.037099 3.753450 1.344738 12 C 4.052462 3.005780 5.794383 2.422954 1.442429 13 C 4.016675 2.878500 4.879948 1.405044 2.474880 14 C 2.853987 2.985708 5.900311 2.441659 3.831611 15 C 3.744810 3.802978 5.648881 2.946834 5.025150 16 C 1.735287 4.200183 7.172781 2.922452 4.250539 17 C 1.714940 6.302316 9.520369 4.940261 5.874751 18 C 2.541740 6.310408 8.754515 4.026003 5.293385 19 C 8.184113 11.505267 12.134471 7.885883 9.077403 20 C 3.979965 7.583810 9.424290 4.683525 5.988110 21 C 4.700464 8.667758 10.762967 5.996100 6.959902 22 C 6.075074 9.888246 11.539795 6.874514 7.862361 23 C 6.759603 10.151824 11.112228 6.676459 7.915881 24 C 6.290311 9.249876 9.821250 5.529386 7.076773 25 C 4.973012 7.936113 8.907046 4.400212 6.065590 26 C 5.254815 2.375976 3.627872 2.357671 2.958179 27 C 6.423558 3.626433 2.351183 2.647268 3.572663 28 C 7.602499 4.082148 1.346378 4.033706 4.571765 29 C 7.848465 3.620339 2.355936 4.946548 5.045822 30 C 6.926596 2.346916 3.614131 4.796955 4.628474 31 C 5.593947 1.355652 4.073115 3.684535 3.622250 32 H 7.993310 6.874446 6.524109 4.708074 3.122816 33 H 6.729168 3.345714 4.853821 4.246186 2.133525 34 H 4.077086 4.769218 5.746975 0.978850 3.236709 35 H 2.858964 2.265117 6.244418 3.361210 4.105456 36 H 2.451050 7.214462 10.600103 6.001615 6.793132 37 H 4.426899 8.677702 11.295089 6.499808 7.202970 38 H 6.776661 10.749611 12.580355 7.893295 8.701923 39 H 7.115661 9.692845 9.658095 5.724989 7.417047 40 H 4.911202 7.321506 7.914959 3.567298 5.593127 41 H 6.561667 4.514848 2.592999 2.248540 3.694374 42 H 8.887286 4.508543 2.599758 5.991410 6.008501 43 H 7.368521 2.559789 4.514131 5.766996 5.365258 44 H 4.108695 2.313063 6.128137 3.364916 2.072394 45 H 3.472755 3.844706 6.735615 2.717702 2.046492 46 H 4.221845 4.646604 5.538223 2.604085 5.144199 47 H 3.518549 4.379305 6.626881 3.933269 5.938442 48 H 4.646069 3.475182 4.927566 3.337888 5.216111 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428695 6.389695 0.000000 9 N 9.081758 11.159646 7.616889 0.000000 10 C 1.321598 1.358164 5.709065 9.847572 0.000000 11 C 2.203397 1.322046 5.621584 11.239043 2.086615 12 C 2.430501 3.595007 3.343636 9.958966 3.466766 13 C 3.268429 4.342378 2.936232 9.932565 4.233654 14 C 4.599308 5.839094 2.466973 10.019208 5.691046 15 C 5.704434 6.833320 3.156326 10.327280 6.707231 16 C 4.710492 6.397727 1.304289 8.879951 5.968050 17 C 5.996164 8.001312 2.305012 7.760184 7.316630 18 C 5.206896 7.320641 1.376171 6.856120 6.511109 19 C 8.152281 10.289656 6.471215 1.163350 9.004988 20 C 5.574383 7.804141 2.454857 5.389467 6.796868 21 C 6.461377 8.718356 3.724408 4.831537 7.647361 22 C 7.174245 9.428707 4.867729 3.509044 8.249740 23 C 7.105883 9.309539 5.075062 2.592283 8.080181 24 C 6.307397 8.456586 4.238823 3.509302 7.276020 25 C 5.491268 7.665171 2.858263 4.832204 6.594128 26 C 3.957169 4.230302 4.394356 11.253169 4.541214 27 C 4.285898 4.257643 5.157055 11.402367 4.592325 28 C 5.350004 4.781130 6.511976 12.711323 5.402287 29 C 6.050651 5.253944 7.185976 13.809647 6.094356 30 C 5.822828 5.227391 6.663073 13.695298 6.055129 31 C 4.845980 4.735296 5.331353 12.482857 5.328946 32 H 2.100625 2.150666 6.334754 9.547856 1.081667 33 H 3.230929 2.150416 6.103828 12.181906 3.146738 34 H 3.243116 4.991788 1.871850 8.084174 4.357742 35 H 5.084459 6.085137 3.317763 10.924885 6.118960 36 H 6.860093 8.892987 3.349006 7.722099 8.169912 37 H 6.823498 9.041541 4.066001 5.637485 8.039300 38 H 7.994589 10.235016 5.828119 3.490094 9.041255 39 H 6.580002 8.606357 4.881070 3.490951 7.420910 40 H 5.109786 7.162061 2.511455 5.648263 6.180132 41 H 4.072165 4.329045 4.902319 10.586730 4.387518 42 H 6.987793 5.959469 8.262293 14.807519 6.901778 43 H 6.627946 5.917268 7.425746 14.614049 6.839207 44 H 3.262680 3.967534 4.052626 10.891566 4.125050 45 H 2.527360 4.201095 2.745523 9.134492 3.762622 46 H 5.591147 6.853134 2.959125 9.580186 6.575816 47 H 6.617723 7.836889 3.472847 10.541527 7.685004 48 H 6.028952 6.810023 4.157514 11.270936 6.880137 11 12 13 14 15 11 C 0.000000 12 C 2.515770 0.000000 13 C 3.324623 1.554222 0.000000 14 C 4.741729 2.544916 1.562861 0.000000 15 C 5.811140 3.913760 2.553551 1.532996 0.000000 16 C 5.413855 2.953155 2.505732 1.501884 2.481028 17 C 7.162727 4.732634 4.781301 3.914689 4.691840 18 C 6.619512 4.331704 4.226563 3.661955 4.345264 19 C 10.280835 8.883314 8.850637 8.888963 9.227985 20 C 7.321071 5.299349 5.225549 4.916097 5.463664 21 C 8.295331 6.323307 6.462096 6.129646 6.763730 22 C 9.166618 7.399328 7.522788 7.323874 7.871944 23 C 9.169395 7.597784 7.555065 7.514598 7.902858 24 C 8.298002 6.772615 6.532885 6.569563 6.831066 25 C 7.331715 5.582486 5.284253 5.209775 5.523469 26 C 3.187085 2.502825 1.520208 2.534757 3.001391 27 C 3.557523 3.558761 2.529381 3.631773 3.688131 28 C 4.185419 4.691575 3.804258 4.784195 4.697682 29 C 4.494110 5.048806 4.347020 5.135732 5.138168 30 C 4.200485 4.366726 3.844402 4.425721 4.666246 31 C 3.551850 3.092126 2.557077 3.118735 3.625089 32 H 3.131246 4.454039 5.157533 6.595833 7.552590 33 H 1.080664 2.847595 3.526540 4.801367 5.821347 34 H 4.364773 2.663514 1.921355 2.472137 3.048940 35 H 4.863015 2.745064 2.170144 1.093044 2.158205 36 H 8.081081 5.685930 5.840123 4.953268 5.697658 37 H 8.534796 6.468545 6.753649 6.299214 7.052480 38 H 9.998030 8.253985 8.482701 8.257836 8.857736 39 H 8.554730 7.242258 6.880389 7.045076 7.164530 40 H 6.798254 5.117242 4.578750 4.582196 4.735968 41 H 3.863788 3.802591 2.722957 3.875165 3.838183 42 H 5.318112 6.093952 5.431341 6.189491 6.109502 43 H 4.863850 5.049454 4.694524 5.099559 5.379639 44 H 2.727856 1.090508 2.193505 2.811130 4.225803 45 H 3.309892 1.091115 2.181703 2.753222 4.188196 46 H 5.988431 4.210901 2.772398 2.166508 1.092399 47 H 6.772870 4.711507 3.507575 2.172276 1.092945 48 H 5.768974 4.233586 2.815853 2.172032 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726415 6.610153 5.692775 0.000000 20 C 3.590448 2.535615 1.466760 4.226117 0.000000 21 C 4.716927 3.032162 2.500745 3.716797 1.403202 22 C 5.971899 4.410160 3.771767 2.451250 2.424116 23 C 6.314501 5.205639 4.263852 1.428933 2.797185 24 C 5.532191 4.942877 3.760028 2.451194 2.424733 25 C 4.148585 3.760435 2.481918 3.717147 1.402993 26 C 3.850545 6.217395 5.715597 10.202029 6.705087 27 C 4.868775 7.214291 6.515891 10.419001 7.308426 28 C 6.129093 8.515550 7.875193 11.751050 8.693008 29 C 6.577135 8.977061 8.523961 12.809236 9.494923 30 C 5.864794 8.201908 7.933824 12.641617 9.044844 31 C 4.514015 6.830178 6.574584 11.406405 7.713089 32 H 6.758735 7.926913 7.031346 8.801018 7.105771 33 H 5.676861 7.564037 7.156357 11.193168 8.008741 34 H 2.412583 4.131549 3.108343 7.020820 3.706415 35 H 2.121051 4.272452 4.332267 9.781109 5.694181 36 H 3.491443 1.081058 2.215521 6.611643 2.942262 37 H 4.824475 2.746886 2.727972 4.584403 2.163214 38 H 6.862374 5.077629 4.648240 2.673125 3.409001 39 H 6.175217 5.882381 4.631248 2.673439 3.409764 40 H 3.766964 4.026876 2.681386 4.593311 2.152999 41 H 4.889193 7.110240 6.236234 9.646776 6.839680 42 H 7.644927 10.048580 9.603925 13.824355 10.567537 43 H 6.510094 8.765733 8.639059 13.542075 9.826075 44 H 3.359269 5.080047 4.953174 9.799762 6.063408 45 H 2.559123 3.872550 3.486213 8.044690 4.415628 46 H 2.756283 4.797756 4.168790 8.517900 5.050189 47 H 2.702931 4.532669 4.420977 9.432967 5.596820 48 H 3.435155 5.726841 5.396879 10.189244 6.502772 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411227 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967968 8.999634 8.949171 7.849390 6.649534 27 C 8.626937 9.520534 9.268547 8.057354 6.989108 28 C 10.013234 10.904836 10.627418 9.395437 8.354288 29 C 10.780178 11.772916 11.622205 10.444003 9.319461 30 C 10.267455 11.363556 11.376839 10.291311 9.073645 31 C 8.911893 10.034646 10.110747 9.076583 7.823976 32 H 7.865431 8.297474 8.021043 7.270903 6.783151 33 H 9.012753 9.970618 10.030414 9.139892 8.091204 34 H 5.029797 5.920520 5.767945 4.661180 3.470794 35 H 6.797955 8.064100 8.383657 7.524503 6.151330 36 H 2.940047 4.261538 5.278859 5.290426 4.290533 37 H 1.085433 2.135516 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144950 1.084695 41 H 8.174241 8.951507 8.567807 7.305554 6.341033 42 H 11.858744 12.839020 12.658804 11.460790 10.359804 43 H 11.003313 12.152294 12.248382 11.207904 9.956667 44 H 7.008969 8.164308 8.484991 7.726783 6.498042 45 H 5.334369 6.431902 6.740063 6.042509 4.861867 46 H 6.414694 7.393625 7.255637 6.089187 4.861864 47 H 6.811108 7.960428 8.092334 7.110060 5.798240 48 H 7.818068 8.910432 8.888889 7.764416 6.488259 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789203 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507260 5.412166 6.187468 6.972771 7.047313 33 H 3.029417 3.508815 3.876261 3.858912 3.416963 34 H 3.192586 3.612347 4.998955 5.878805 5.632094 35 H 2.761869 4.048085 5.009129 5.062328 4.101987 36 H 7.271814 8.289960 9.586953 10.019030 9.199577 37 H 8.272350 9.073367 10.446752 11.099618 10.461935 38 H 9.975249 10.539574 11.924865 12.764225 12.310571 39 H 8.075260 8.096825 9.378977 10.520023 10.510161 40 H 5.840304 6.067388 7.410411 8.422136 8.265143 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383488 2.165421 1.084906 44 H 2.739433 3.977598 4.907968 4.960377 4.030952 45 H 3.453173 4.465093 5.683940 6.108618 5.413813 46 H 3.330034 3.685495 4.786083 5.491237 5.257725 47 H 4.009207 4.748961 5.679616 6.002469 5.433548 48 H 2.665092 3.207631 3.966948 4.283537 3.885936 31 32 33 34 35 31 C 0.000000 32 H 6.363692 0.000000 33 H 2.966028 4.162851 0.000000 34 H 4.428286 4.985641 4.936329 0.000000 35 H 2.822198 7.099959 4.713772 3.478328 0.000000 36 H 7.829356 8.732013 8.488214 5.171440 5.219358 37 H 9.082482 8.325787 9.186834 5.558675 6.815438 38 H 10.966869 9.046365 10.806814 6.942778 8.936762 39 H 9.374295 7.324035 9.421200 4.961541 8.060671 40 H 7.073783 6.435861 7.515864 2.703061 5.604246 41 H 3.371248 5.057560 4.094098 3.176225 4.531430 42 H 3.392062 7.729860 4.620960 6.934220 6.071514 43 H 2.137773 7.851757 3.940311 6.552803 4.572826 44 H 2.797364 5.163324 2.684240 3.641853 2.564908 45 H 4.096422 4.613601 3.793021 2.552824 3.055647 46 H 4.260104 7.310221 6.158675 2.615569 3.063796 47 H 4.433335 8.529888 6.745867 3.862377 2.517328 48 H 3.079620 7.764981 5.621537 3.717255 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324857 0.000000 38 H 4.726967 2.462526 0.000000 39 H 6.304203 4.963924 4.307898 0.000000 40 H 4.757353 4.302271 4.962781 2.477742 0.000000 41 H 8.185444 8.731978 9.991561 7.243211 5.377450 42 H 11.087163 12.184141 13.834813 11.494578 9.442853 43 H 9.714941 11.114591 13.068605 11.478526 9.188245 44 H 5.965955 7.011556 8.965263 8.253417 6.074701 45 H 4.771307 5.428299 7.243950 6.627397 4.575236 46 H 5.813994 6.860851 8.424722 6.308639 3.967728 47 H 5.432696 7.011850 8.900476 7.515342 5.116990 48 H 6.732080 8.111635 9.907423 8.018031 5.634594 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465625 5.956991 4.509849 0.000000 45 H 4.539649 7.164245 6.067678 1.773165 0.000000 46 H 3.523845 6.455150 6.092754 4.758789 4.400554 47 H 4.916984 6.925715 6.014406 4.911371 4.844932 48 H 3.563093 5.188420 4.586175 4.420196 4.745675 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327058 0.0737500 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8660750248 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8116685274 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= 0.000026 0.000002 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 2988 2516. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2238. Iteration 1 A^-1*A deviation from orthogonality is 3.20D-15 for 2836 2429. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000194 -0.000002968 -0.000001911 2 9 -0.000000418 -0.000001641 -0.000000721 3 9 0.000002017 0.000002641 0.000001353 4 8 0.000000639 0.000000532 0.000000788 5 7 -0.000001866 0.000000294 0.000000823 6 7 -0.000002529 0.000001727 0.000001459 7 7 -0.000002700 0.000002098 0.000001994 8 7 0.000000599 -0.000000866 -0.000000633 9 7 0.000000184 0.000001961 0.000001276 10 6 -0.000002663 0.000002296 0.000001720 11 6 -0.000002354 0.000001381 0.000001172 12 6 -0.000001434 -0.000000288 -0.000000022 13 6 0.000000088 -0.000000295 -0.000000104 14 6 0.000000806 -0.000001263 -0.000001004 15 6 0.000002313 -0.000001277 -0.000001275 16 6 0.000000376 -0.000001497 -0.000001038 17 6 -0.000000289 -0.000002597 -0.000001466 18 6 -0.000000056 -0.000001381 -0.000000992 19 6 0.000000011 0.000001406 0.000000837 20 6 0.000000025 -0.000000682 -0.000000487 21 6 -0.000000670 -0.000001108 -0.000000431 22 6 -0.000000852 -0.000000291 -0.000000087 23 6 0.000000221 0.000000659 0.000000354 24 6 0.000000842 0.000001090 0.000000541 25 6 0.000000789 0.000000442 0.000000132 26 6 0.000000330 0.000000249 -0.000000123 27 6 0.000001132 0.000001301 0.000000579 28 6 0.000001703 0.000001528 0.000000592 29 6 0.000001041 0.000000882 0.000000390 30 6 0.000000381 -0.000000195 -0.000000222 31 6 0.000000221 -0.000000636 -0.000000347 32 1 -0.000003050 0.000003029 0.000002490 33 1 -0.000002333 0.000000691 0.000000807 34 1 0.000000484 0.000000587 0.000000056 35 1 0.000000373 -0.000001926 -0.000001354 36 1 -0.000000757 -0.000003130 -0.000001903 37 1 -0.000001295 -0.000001908 -0.000000970 38 1 -0.000001241 -0.000000690 -0.000000210 39 1 0.000001378 0.000001943 0.000000968 40 1 0.000001343 0.000000692 0.000000228 41 1 0.000001438 0.000001876 0.000000869 42 1 0.000001383 0.000001150 0.000000440 43 1 0.000000181 -0.000000818 -0.000000553 44 1 -0.000001877 -0.000000987 -0.000000345 45 1 -0.000001725 -0.000000732 -0.000000149 46 1 0.000002689 -0.000000420 -0.000000757 47 1 0.000002731 -0.000001896 -0.000001697 48 1 0.000002589 -0.000000960 -0.000001065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003130 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 0.000000675 RMS 0.000000094 Search for a local minimum. Step number 186 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 186 DE= -3.59D-11 DEPred=-1.95D-11 R= 1.84D+00 Trust test= 1.84D+00 RLast= 9.69D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-1.06878001D-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= 2.39759563D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002758 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 -0.00000 0.00000 -0.00000 -0.00000 3.27922 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R4 2.54429 -0.00000 0.00000 -0.00000 -0.00000 2.54428 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.84976 -0.00000 0.00000 -0.00000 -0.00000 1.84976 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54119 0.00000 0.00000 0.00000 0.00000 2.54119 R9 2.72580 0.00000 0.00000 0.00000 0.00000 2.72580 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49830 0.00000 0.00000 0.00000 0.00000 2.49830 R13 2.46475 0.00000 0.00000 0.00000 0.00000 2.46475 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 -0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06076 0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 -0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70029 -0.00000 0.00000 -0.00000 -0.00000 2.70029 R33 2.65167 0.00000 0.00000 0.00000 0.00000 2.65167 R34 2.65127 0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65140 0.00000 0.00000 0.00000 0.00000 2.65140 R38 2.05055 0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64971 0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 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 1.56443 -0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85047 -0.00000 0.00000 -0.00000 -0.00000 1.85047 A3 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11244 -0.00000 0.00000 -0.00000 -0.00000 2.11243 A5 2.25108 0.00000 0.00000 0.00000 0.00000 2.25108 A6 1.78642 0.00000 0.00000 0.00000 0.00000 1.78642 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96125 -0.00000 0.00000 -0.00000 -0.00000 1.96125 A9 2.01067 0.00000 0.00000 -0.00000 -0.00000 2.01067 A10 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A11 2.15103 0.00000 0.00000 0.00000 0.00000 2.15103 A12 1.92756 -0.00000 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 1.94258 0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90267 -0.00000 0.00000 0.00000 0.00000 1.90267 A17 1.86640 -0.00000 0.00000 -0.00000 -0.00000 1.86640 A18 1.93474 -0.00000 0.00000 0.00000 0.00000 1.93475 A19 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91787 A20 1.89779 0.00000 0.00000 0.00000 0.00000 1.89779 A21 1.91674 -0.00000 0.00000 -0.00000 -0.00000 1.91674 A22 1.93029 -0.00000 0.00000 0.00000 0.00000 1.93029 A23 1.87349 0.00000 0.00000 0.00000 0.00000 1.87349 A24 1.91044 0.00000 0.00000 -0.00000 -0.00000 1.91044 A25 1.90219 -0.00000 0.00000 0.00000 0.00000 1.90219 A26 1.93024 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A27 1.93973 0.00000 0.00000 0.00000 0.00000 1.93973 A28 1.91418 -0.00000 0.00000 -0.00000 -0.00000 1.91418 A29 1.89003 -0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91405 0.00000 0.00000 0.00000 0.00000 1.91405 A31 1.90935 -0.00000 0.00000 0.00000 0.00000 1.90935 A32 1.89582 0.00000 0.00000 -0.00000 -0.00000 1.89582 A33 1.92139 0.00000 0.00000 -0.00000 -0.00000 1.92139 A34 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A35 1.92829 0.00000 0.00000 -0.00000 -0.00000 1.92829 A36 1.89764 0.00000 0.00000 0.00000 0.00000 1.89764 A37 1.89452 0.00000 0.00000 0.00000 0.00000 1.89452 A38 1.89240 0.00000 0.00000 0.00000 0.00000 1.89240 A39 1.98203 0.00000 0.00000 0.00000 0.00000 1.98203 A40 2.15582 -0.00000 0.00000 -0.00000 -0.00000 2.15581 A41 2.14534 -0.00000 0.00000 0.00000 0.00000 2.14534 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10815 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A44 2.24822 0.00000 0.00000 0.00000 0.00000 2.24822 A45 1.99045 0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08372 0.00000 0.00000 0.00000 0.00000 2.08372 A47 2.20895 -0.00000 0.00000 -0.00000 -0.00000 2.20894 A48 2.11562 -0.00000 0.00000 -0.00000 -0.00000 2.11562 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07813 -0.00000 0.00000 -0.00000 -0.00000 2.07813 A51 2.10696 0.00000 0.00000 0.00000 0.00000 2.10696 A52 2.09791 0.00000 0.00000 0.00000 0.00000 2.09791 A53 2.07814 -0.00000 0.00000 -0.00000 -0.00000 2.07814 A54 2.08860 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A55 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A56 2.09302 0.00000 0.00000 -0.00000 -0.00000 2.09302 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09348 0.00000 0.00000 0.00000 0.00000 2.09348 A59 2.09722 0.00000 0.00000 -0.00000 -0.00000 2.09722 A60 2.08824 -0.00000 0.00000 -0.00000 -0.00000 2.08824 A61 2.09302 0.00000 0.00000 0.00000 0.00000 2.09302 A62 2.10192 -0.00000 0.00000 -0.00000 -0.00000 2.10192 A63 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A64 2.08254 0.00000 0.00000 0.00000 0.00000 2.08254 A65 2.09345 -0.00000 0.00000 -0.00000 -0.00000 2.09345 A66 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A67 2.13671 -0.00000 0.00000 -0.00000 -0.00000 2.13671 A68 2.04572 0.00000 0.00000 0.00000 0.00000 2.04572 A69 2.09382 -0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08747 0.00000 0.00000 0.00000 0.00000 2.08747 A71 2.10189 -0.00000 0.00000 -0.00000 -0.00000 2.10189 A72 2.07048 0.00000 0.00000 0.00000 0.00000 2.07048 A73 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A74 2.13573 -0.00000 0.00000 -0.00000 -0.00000 2.13573 A75 2.06327 0.00000 0.00000 0.00000 0.00000 2.06327 A76 2.10042 -0.00000 0.00000 -0.00000 -0.00000 2.10042 A77 2.11950 0.00000 0.00000 -0.00000 -0.00000 2.11950 A78 2.08233 -0.00000 0.00000 -0.00000 -0.00000 2.08233 A79 2.11930 0.00000 0.00000 -0.00000 -0.00000 2.11929 A80 2.08156 0.00000 0.00000 0.00000 0.00000 2.08156 A81 2.08326 -0.00000 0.00000 -0.00000 -0.00000 2.08326 A82 2.05437 0.00000 0.00000 0.00000 0.00000 2.05437 A83 2.14550 0.00000 0.00000 0.00000 0.00000 2.14550 A84 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14206 -0.00000 0.00000 -0.00000 -0.00000 3.14206 D1 0.00074 -0.00000 0.00000 -0.00000 -0.00000 0.00074 D2 3.14060 -0.00000 0.00000 -0.00001 -0.00001 3.14059 D3 0.00746 0.00000 0.00000 0.00000 0.00000 0.00746 D4 -3.10984 0.00000 0.00000 -0.00000 -0.00000 -3.10984 D5 1.28385 -0.00000 0.00000 -0.00000 -0.00000 1.28385 D6 -0.82652 -0.00000 0.00000 0.00000 0.00000 -0.82652 D7 -2.93370 0.00000 0.00000 0.00000 0.00000 -2.93370 D8 0.00848 -0.00000 0.00000 -0.00000 -0.00000 0.00847 D9 3.06138 -0.00000 0.00000 0.00000 0.00000 3.06138 D10 -0.01004 0.00000 0.00000 0.00000 0.00000 -0.01004 D11 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D12 -3.05385 0.00000 0.00000 -0.00000 -0.00000 -3.05385 D13 0.09595 -0.00000 0.00000 -0.00001 -0.00001 0.09595 D14 -1.55450 -0.00000 0.00000 -0.00003 -0.00003 -1.55453 D15 2.58924 -0.00000 0.00000 -0.00003 -0.00003 2.58921 D16 0.54035 -0.00000 0.00000 -0.00003 -0.00003 0.54032 D17 1.47965 -0.00000 0.00000 -0.00002 -0.00002 1.47963 D18 -0.65979 -0.00000 0.00000 -0.00002 -0.00002 -0.65982 D19 -2.70869 -0.00000 0.00000 -0.00002 -0.00002 -2.70871 D20 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00449 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D23 -3.13479 0.00000 0.00000 0.00000 0.00000 -3.13479 D24 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00667 D25 3.13966 0.00000 0.00000 0.00000 0.00000 3.13966 D26 -0.00881 0.00000 0.00000 0.00000 0.00000 -0.00881 D27 3.13451 0.00000 0.00000 0.00001 0.00001 3.13451 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13811 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-0.00000 -0.00000 0.00010 D121 3.13079 -0.00000 0.00000 0.00000 0.00000 3.13079 D122 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000171 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.111266D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995439 7.984302 6.706312 2 9 0 -2.014304 10.796741 2.824215 3 9 0 2.463717 9.476347 0.054259 4 8 0 1.049216 8.394200 4.507365 5 7 0 1.083041 11.160031 5.095516 6 7 0 2.108684 10.875574 5.924574 7 7 0 2.700885 12.490026 4.453946 8 7 0 -0.529428 7.361503 6.476602 9 7 0 3.814987 4.264236 11.912595 10 6 0 3.051103 11.699978 5.501696 11 6 0 1.454093 12.114981 4.224475 12 6 0 -0.144469 10.404112 5.144601 13 6 0 -0.084090 9.167664 4.204838 14 6 0 -1.387652 8.322021 4.372602 15 6 0 -1.376626 7.099756 3.447386 16 6 0 -1.519680 7.874242 5.800089 17 6 0 -2.201413 7.296722 8.061957 18 6 0 -0.888166 7.035724 7.764633 19 6 0 3.016088 4.736459 11.211061 20 6 0 0.111764 6.450628 8.664181 21 6 0 -0.089864 6.417290 10.052422 22 6 0 0.857262 5.852836 10.892009 23 6 0 2.034530 5.316025 10.349379 24 6 0 2.251862 5.351054 8.964600 25 6 0 1.295158 5.914816 8.134203 26 6 0 0.062854 9.644521 2.768854 27 6 0 1.203640 9.323506 2.033377 28 6 0 1.350556 9.800487 0.738757 29 6 0 0.394162 10.599680 0.128419 30 6 0 -0.749356 10.926287 0.851617 31 6 0 -0.894021 10.448223 2.145029 32 1 0 4.024357 11.736122 5.972305 33 1 0 0.792827 12.501723 3.462247 34 1 0 0.850016 7.941971 5.352324 35 1 0 -2.242497 8.956746 4.125401 36 1 0 -2.739546 7.104415 8.979626 37 1 0 -0.985692 6.851839 10.484653 38 1 0 0.697472 5.832386 11.965092 39 1 0 3.163835 4.934677 8.549076 40 1 0 1.454577 5.937079 7.061519 41 1 0 1.972600 8.706125 2.481027 42 1 0 0.543367 10.955652 -0.885237 43 1 0 -1.529834 11.547840 0.425535 44 1 0 -0.974922 11.057098 4.874111 45 1 0 -0.276435 10.078956 6.177747 46 1 0 -0.498370 6.482905 3.651088 47 1 0 -2.273728 6.494760 3.601390 48 1 0 -1.346474 7.412749 2.400483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893170 0.000000 3 F 8.733751 5.428514 0.000000 4 O 4.621971 4.241503 4.796041 0.000000 5 N 5.414233 3.858021 5.491387 2.827877 0.000000 6 N 5.917993 5.159211 6.045203 3.047650 1.349147 7 N 7.604131 5.268419 5.338141 4.416634 2.190415 8 N 2.553793 5.229307 7.394456 2.726990 4.351583 9 N 9.344848 12.619544 13.023524 8.918718 10.074130 10 C 7.198473 5.800266 5.913047 3.990541 2.080815 11 C 6.558991 3.965886 5.037105 3.753420 1.344738 12 C 4.052463 3.005766 5.794391 2.422953 1.442429 13 C 4.016675 2.878495 4.879950 1.405045 2.474880 14 C 2.853986 2.985705 5.900305 2.441658 3.831609 15 C 3.744807 3.802982 5.648871 2.946837 5.025150 16 C 1.735287 4.200176 7.172779 2.922450 4.250528 17 C 1.714940 6.302308 9.520370 4.940261 5.874740 18 C 2.541740 6.310401 8.754520 4.026003 5.293368 19 C 8.184114 11.505262 12.134492 7.885886 9.077381 20 C 3.979965 7.583803 9.424300 4.683526 5.988091 21 C 4.700462 8.667758 10.762986 5.996110 6.959901 22 C 6.075073 9.888245 11.539817 6.874523 7.862356 23 C 6.759603 10.151818 11.112245 6.676462 7.915859 24 C 6.290313 9.249865 9.821258 5.529380 7.076735 25 C 4.973014 7.936101 8.907050 4.400203 6.065550 26 C 5.254813 2.375975 3.627872 2.357675 2.958193 27 C 6.423555 3.626432 2.351183 2.647276 3.572683 28 C 7.602494 4.082149 1.346378 4.033715 4.571792 29 C 7.848457 3.620339 2.355936 4.946555 5.045850 30 C 6.926588 2.346917 3.614131 4.796959 4.628498 31 C 5.593941 1.355652 4.073115 3.684537 3.622268 32 H 7.993276 6.874469 6.524220 4.708074 3.122816 33 H 6.729191 3.345747 4.853777 4.246145 2.133525 34 H 4.077082 4.769210 5.746985 0.978850 3.236690 35 H 2.858963 2.265113 6.244409 3.361209 4.105459 36 H 2.451049 7.214453 10.600104 6.001615 6.793122 37 H 4.426897 8.677707 11.295113 6.499823 7.202984 38 H 6.776659 10.749613 12.580382 7.893308 8.701928 39 H 7.115663 9.692830 9.658098 5.724976 7.416996 40 H 4.911206 7.321488 7.914953 3.567277 5.593071 41 H 6.561667 4.514848 2.592999 2.248551 3.694391 42 H 8.887277 4.508544 2.599758 5.991417 6.008530 43 H 7.368511 2.559790 4.514131 5.766999 5.365281 44 H 4.108714 2.313044 6.128131 3.364916 2.072396 45 H 3.472742 3.844682 6.735628 2.717706 2.046491 46 H 4.221842 4.646607 5.538216 2.604089 5.144196 47 H 3.518543 4.379308 6.626869 3.933271 5.938440 48 H 4.646066 3.475191 4.927551 3.337892 5.216117 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428664 6.389664 0.000000 9 N 9.081721 11.159583 7.616891 0.000000 10 C 1.321598 1.358164 5.709029 9.847507 0.000000 11 C 2.203397 1.322046 5.621564 11.239004 2.086615 12 C 2.430500 3.595007 3.343635 9.958971 3.466765 13 C 3.268441 4.342375 2.936232 9.932569 4.233661 14 C 4.599306 5.839093 2.466974 10.019210 5.691045 15 C 5.704441 6.833320 3.156328 10.327284 6.707236 16 C 4.710468 6.397713 1.304290 8.879953 5.968027 17 C 5.996126 8.001292 2.305012 7.760184 7.316592 18 C 5.206858 7.320610 1.376171 6.856121 6.511066 19 C 8.152243 10.289595 6.471216 1.163350 9.004925 20 C 5.574341 7.804099 2.454857 5.389468 6.796815 21 C 6.461349 8.718333 3.724411 4.831537 7.647324 22 C 7.174216 9.428674 4.867731 3.509043 8.249696 23 C 7.105842 9.309482 5.075063 2.592283 8.080118 24 C 6.307343 8.456509 4.238822 3.509303 7.275941 25 C 5.491211 7.665099 2.858261 4.832204 6.594053 26 C 3.957206 4.230323 4.394356 11.253176 4.541251 27 C 4.285958 4.257669 5.157057 11.402381 4.592382 28 C 5.350072 4.781175 6.511978 12.711340 5.402362 29 C 6.050712 5.254004 7.185975 13.809660 6.094431 30 C 5.822873 5.227448 6.663071 13.695305 6.055189 31 C 4.846012 4.735336 5.331351 12.482861 5.328988 32 H 2.100625 2.150666 6.334711 9.547772 1.081667 33 H 3.230928 2.150416 6.103815 12.181873 3.146738 34 H 3.243107 4.991753 1.871847 8.084179 4.357719 35 H 5.084457 6.085149 3.317764 10.924887 6.118963 36 H 6.860052 8.892968 3.349007 7.722101 8.169872 37 H 6.823483 9.041539 4.066006 5.637484 8.039280 38 H 7.994568 10.234996 5.828122 3.490093 9.041222 39 H 6.579940 8.606261 4.881068 3.490952 7.420818 40 H 5.109719 7.161971 2.511452 5.648263 6.180044 41 H 4.072228 4.329054 4.902323 10.586749 4.387569 42 H 6.987858 5.959536 8.262293 14.807534 6.901861 43 H 6.627985 5.917330 7.425742 14.614053 6.839265 44 H 3.262674 3.967540 4.052637 10.891577 4.125049 45 H 2.527348 4.201093 2.745518 9.134505 3.762614 46 H 5.591155 6.853125 2.959127 9.580190 6.575816 47 H 6.617722 7.836890 3.472848 10.541529 7.685004 48 H 6.028971 6.810034 4.157516 11.270940 6.880155 11 12 13 14 15 11 C 0.000000 12 C 2.515771 0.000000 13 C 3.324615 1.554222 0.000000 14 C 4.741729 2.544915 1.562860 0.000000 15 C 5.811137 3.913761 2.553552 1.532997 0.000000 16 C 5.413848 2.953153 2.505731 1.501884 2.481028 17 C 7.162724 4.732638 4.781303 3.914689 4.691837 18 C 6.619497 4.331707 4.226564 3.661955 4.345263 19 C 10.280798 8.883319 8.850641 8.888965 9.227988 20 C 7.321047 5.299353 5.225552 4.916098 5.463664 21 C 8.295327 6.323325 6.462108 6.129650 6.763728 22 C 9.166607 7.399343 7.522799 7.323878 7.871943 23 C 9.169360 7.597788 7.555069 7.514600 7.902860 24 C 8.297947 6.772606 6.532880 6.569563 6.831072 25 C 7.331663 5.582475 5.284246 5.209774 5.523474 26 C 3.187091 2.502826 1.520208 2.534755 3.001390 27 C 3.557523 3.558768 2.529383 3.631769 3.688124 28 C 4.185431 4.691581 3.804259 4.784190 4.697674 29 C 4.494136 5.048807 4.347020 5.135726 5.138162 30 C 4.200517 4.366723 3.844401 4.425716 4.666243 31 C 3.551875 3.092121 2.557075 3.118732 3.625089 32 H 3.131246 4.454038 5.157543 6.595830 7.552597 33 H 1.080664 2.847597 3.526524 4.801369 5.821339 34 H 4.364741 2.663510 1.921354 2.472135 3.048942 35 H 4.863028 2.745061 2.170143 1.093044 2.158205 36 H 8.081080 5.685934 5.840125 4.953267 5.697654 37 H 8.534814 6.468574 6.753667 6.299220 7.052476 38 H 9.998031 8.254008 8.482716 8.257841 8.857733 39 H 8.554658 7.242241 6.880379 7.045075 7.164538 40 H 6.798183 5.117217 4.578734 4.582193 4.735978 41 H 3.863774 3.802600 2.722960 3.875163 3.838175 42 H 5.318141 6.093954 5.431341 6.189485 6.109495 43 H 4.863889 5.049449 4.694522 5.099555 5.379638 44 H 2.727866 1.090508 2.193506 2.811139 4.225810 45 H 3.309894 1.091115 2.181702 2.753211 4.188188 46 H 5.988419 4.210903 2.772400 2.166508 1.092399 47 H 6.772870 4.711505 3.507575 2.172276 1.092945 48 H 5.768978 4.233587 2.815855 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726416 6.610153 5.692775 0.000000 20 C 3.590448 2.535614 1.466761 4.226117 0.000000 21 C 4.716929 3.032159 2.500745 3.716796 1.403202 22 C 5.971900 4.410158 3.771767 2.451250 2.424116 23 C 6.314502 5.205639 4.263852 1.428932 2.797185 24 C 5.532192 4.942879 3.760028 2.451194 2.424734 25 C 4.148585 3.760438 2.481919 3.717147 1.402993 26 C 3.850543 6.217395 5.715598 10.202035 6.705090 27 C 4.868774 7.214293 6.515895 10.419014 7.308433 28 C 6.129091 8.515550 7.875196 11.751065 8.693015 29 C 6.577130 8.977058 8.523960 12.809247 9.494926 30 C 5.864789 8.201903 7.933822 12.641623 9.044845 31 C 4.514010 6.830174 6.574582 11.406408 7.713088 32 H 6.758707 7.926861 7.031291 8.800935 7.105704 33 H 5.676863 7.564049 7.156354 11.193138 8.008728 34 H 2.412579 4.131547 3.108342 7.020825 3.706416 35 H 2.121051 4.272452 4.332268 9.781111 5.694182 36 H 3.491442 1.081058 2.215522 6.611645 2.942264 37 H 4.824479 2.746880 2.727973 4.584403 2.163215 38 H 6.862376 5.077625 4.648240 2.673125 3.409001 39 H 6.175216 5.882383 4.631249 2.673440 3.409764 40 H 3.766964 4.026881 2.681387 4.593311 2.152999 41 H 4.889194 7.110245 6.236241 9.646793 6.839691 42 H 7.644922 10.048576 9.603925 13.824368 10.567541 43 H 6.510088 8.765727 8.639055 13.542079 9.826073 44 H 3.359281 5.080066 4.953190 9.799774 6.063422 45 H 2.559110 3.872546 3.486212 8.044702 4.415633 46 H 2.756284 4.797752 4.168789 8.517904 5.050189 47 H 2.702931 4.532663 4.420974 9.432968 5.596819 48 H 3.435156 5.726838 5.396878 10.189247 6.502773 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411228 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967980 8.999645 8.949176 7.849388 6.649529 27 C 8.626953 9.520551 9.268559 8.057357 6.989108 28 C 10.013251 10.904854 10.627431 9.395441 8.354289 29 C 10.780190 11.772930 11.622214 10.444004 9.319460 30 C 10.267463 11.363565 11.376843 10.291308 9.073640 31 C 8.911900 10.034652 10.110749 9.076578 7.823969 32 H 7.865376 8.297412 8.020962 7.270808 6.783062 33 H 9.012762 9.970618 10.030388 9.139844 8.091159 34 H 5.029806 5.920528 5.767949 4.661177 3.470787 35 H 6.797959 8.064103 8.383658 7.524502 6.151328 36 H 2.940042 4.261536 5.278861 5.290431 4.290539 37 H 1.085433 2.135515 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144949 1.084694 41 H 8.174261 8.951529 8.567823 7.305560 6.341036 42 H 11.858756 12.839034 12.658814 11.460793 10.359803 43 H 11.003318 12.152300 12.248384 11.207900 9.956661 44 H 7.008998 8.164334 8.485004 7.726783 6.498040 45 H 5.334389 6.431922 6.740073 6.042507 4.861860 46 H 6.414691 7.393624 7.255639 6.089193 4.861871 47 H 6.811100 7.960421 8.092334 7.110068 5.798248 48 H 7.818067 8.910432 8.888891 7.764422 6.488264 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396676 2.382780 2.726772 2.397722 1.386502 32 H 5.507304 5.412237 6.187562 6.972863 7.047383 33 H 3.029398 3.508775 3.876227 3.858899 3.416974 34 H 3.192587 3.612353 4.998962 5.878809 5.632095 35 H 2.761865 4.048079 5.009121 5.062319 4.101978 36 H 7.271814 8.289962 9.586953 10.019026 9.199571 37 H 8.272368 9.073388 10.446773 11.099635 10.461948 38 H 9.975265 10.539596 11.924888 12.764244 12.310583 39 H 8.075251 8.096822 9.378976 10.520020 10.510154 40 H 5.840290 6.067378 7.410403 8.422126 8.265132 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383489 2.165420 1.084906 44 H 2.739427 3.977593 4.907960 4.960364 4.030937 45 H 3.453173 4.465102 5.683948 6.108619 5.413805 46 H 3.330034 3.685491 4.786079 5.491234 5.257726 47 H 4.009205 4.748954 5.679607 6.002461 5.433543 48 H 2.665091 3.207622 3.966938 4.283529 3.885935 31 32 33 34 35 31 C 0.000000 32 H 6.363739 0.000000 33 H 2.966038 4.162851 0.000000 34 H 4.428285 4.985619 4.936294 0.000000 35 H 2.822192 7.099961 4.713791 3.478325 0.000000 36 H 7.829351 8.731957 8.488231 5.171439 5.219357 37 H 9.082495 8.325749 9.186866 5.558688 6.815444 38 H 10.966880 9.046312 10.806828 6.942789 8.936767 39 H 9.374285 7.323927 9.421131 4.961533 8.060669 40 H 7.073769 6.435764 7.515798 2.703042 5.604243 41 H 3.371248 5.057629 4.094046 3.176235 4.531426 42 H 3.392061 7.729962 4.620951 6.934225 6.071504 43 H 2.137773 7.851825 3.940338 6.552803 4.572818 44 H 2.797350 5.163322 2.684257 3.641854 2.564916 45 H 4.096412 4.613591 3.793029 2.552825 3.055631 46 H 4.260106 7.310225 6.158654 2.615573 3.063796 47 H 4.433334 8.529888 6.745867 3.862378 2.517328 48 H 3.079622 7.765004 5.621531 3.717258 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324845 0.000000 38 H 4.726961 2.462525 0.000000 39 H 6.304209 4.963924 4.307899 0.000000 40 H 4.757361 4.302272 4.962781 2.477741 0.000000 41 H 8.185450 8.732004 9.991587 7.243210 5.377441 42 H 11.087158 12.184158 13.834832 11.494576 9.442845 43 H 9.714932 11.114602 13.068615 11.478518 9.188233 44 H 5.965975 7.011598 8.965296 8.253407 6.074686 45 H 4.771303 5.428330 7.243977 6.627388 4.575216 46 H 5.813990 6.860846 8.424718 6.308649 3.967741 47 H 5.432688 7.011836 8.900466 7.515355 5.117007 48 H 6.732076 8.111632 9.907422 8.018038 5.634602 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465625 5.956978 4.509832 0.000000 45 H 4.539665 7.164246 6.067667 1.773165 0.000000 46 H 3.523839 6.455147 6.092756 4.758796 4.400551 47 H 4.916976 6.925706 6.014403 4.911380 4.844921 48 H 3.563083 5.188412 4.586177 4.420200 4.745668 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327057 0.0737501 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8659353551 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8115289204 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= -0.000027 -0.000002 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3119. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2391 71. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3119. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3336 928. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000240 -0.000003066 -0.000001852 2 9 -0.000000605 -0.000001539 -0.000001141 3 9 0.000002209 0.000002616 0.000001238 4 8 0.000000608 0.000000986 -0.000000079 5 7 -0.000002227 0.000001102 0.000000797 6 7 -0.000001959 0.000001129 0.000001162 7 7 -0.000002949 0.000002239 0.000001779 8 7 0.000000270 -0.000000912 -0.000000654 9 7 0.000000068 0.000001986 0.000001190 10 6 -0.000002774 0.000002301 0.000002181 11 6 -0.000002398 0.000000870 0.000001117 12 6 -0.000001414 -0.000000424 0.000000086 13 6 0.000000176 -0.000000027 -0.000000150 14 6 0.000000708 -0.000001333 -0.000000917 15 6 0.000002279 -0.000001013 -0.000001004 16 6 0.000000359 -0.000001757 -0.000001166 17 6 -0.000000442 -0.000002497 -0.000001649 18 6 0.000000092 -0.000001394 -0.000000781 19 6 0.000000209 0.000001394 0.000000915 20 6 0.000000030 -0.000000671 -0.000000383 21 6 -0.000000720 -0.000001006 -0.000000671 22 6 -0.000000486 -0.000000473 -0.000000158 23 6 -0.000000067 0.000000742 0.000000510 24 6 0.000000755 0.000001099 0.000000563 25 6 0.000000746 0.000000376 0.000000112 26 6 0.000000694 0.000000101 0.000000180 27 6 0.000001211 0.000001213 0.000000610 28 6 0.000001230 0.000001634 0.000000895 29 6 0.000001200 0.000000838 0.000000307 30 6 0.000000523 -0.000000244 -0.000000219 31 6 0.000000102 -0.000000436 -0.000000402 32 1 -0.000002956 0.000003079 0.000002475 33 1 -0.000002259 0.000000694 0.000000897 34 1 0.000000621 0.000000318 0.000000325 35 1 0.000000335 -0.000002048 -0.000001297 36 1 -0.000000636 -0.000003158 -0.000001852 37 1 -0.000001298 -0.000001859 -0.000000965 38 1 -0.000001222 -0.000000671 -0.000000215 39 1 0.000001376 0.000001919 0.000001000 40 1 0.000001316 0.000000723 0.000000197 41 1 0.000001475 0.000001806 0.000000961 42 1 0.000001348 0.000001132 0.000000527 43 1 0.000000128 -0.000000817 -0.000000544 44 1 -0.000001784 -0.000001061 -0.000000295 45 1 -0.000001689 -0.000000520 -0.000000037 46 1 0.000002731 -0.000000445 -0.000000763 47 1 0.000002722 -0.000001967 -0.000001739 48 1 0.000002604 -0.000000963 -0.000001090 ------------------------------------------------------------------- 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 0.000000728 RMS 0.000000100 Search for a local minimum. Step number 187 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 187 DE= 2.27D-11 DEPred=-2.11D-11 R=-1.08D+00 Trust test=-1.08D+00 RLast= 9.96D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-1.21028563D-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= 2.39759520D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002842 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 0.00000 0.00000 0.00000 0.00000 3.27922 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R4 2.54428 0.00000 0.00000 0.00000 0.00000 2.54429 R5 2.65515 -0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.84976 0.00000 0.00000 0.00000 0.00000 1.84976 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54119 -0.00000 0.00000 -0.00000 -0.00000 2.54119 R9 2.72580 -0.00000 0.00000 -0.00000 -0.00000 2.72580 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49830 -0.00000 0.00000 -0.00000 -0.00000 2.49830 R13 2.46475 -0.00000 0.00000 -0.00000 -0.00000 2.46475 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06076 -0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70029 0.00000 0.00000 0.00000 0.00000 2.70029 R33 2.65167 -0.00000 0.00000 -0.00000 -0.00000 2.65167 R34 2.65127 -0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65140 -0.00000 0.00000 -0.00000 -0.00000 2.65140 R38 2.05055 -0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64971 -0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 -0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 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 1.56443 0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85047 0.00000 0.00000 0.00000 0.00000 1.85047 A3 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11243 0.00000 0.00000 0.00000 0.00000 2.11244 A5 2.25108 -0.00000 0.00000 -0.00000 -0.00000 2.25108 A6 1.78642 -0.00000 0.00000 -0.00000 -0.00000 1.78642 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96125 0.00000 0.00000 0.00000 0.00000 1.96125 A9 2.01067 -0.00000 0.00000 0.00000 0.00000 2.01067 A10 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15103 -0.00000 0.00000 -0.00000 -0.00000 2.15103 A12 1.92756 0.00000 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 1.94258 -0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90267 0.00000 0.00000 -0.00000 -0.00000 1.90267 A17 1.86640 0.00000 0.00000 0.00000 0.00000 1.86640 A18 1.93475 0.00000 0.00000 -0.00000 -0.00000 1.93474 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89779 -0.00000 0.00000 -0.00000 -0.00000 1.89779 A21 1.91674 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000177 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.295155D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995443 7.984300 6.706317 2 9 0 -2.014303 10.796734 2.824206 3 9 0 2.463749 9.476362 0.054290 4 8 0 1.049214 8.394194 4.507369 5 7 0 1.083031 11.160041 5.095506 6 7 0 2.108705 10.875576 5.924524 7 7 0 2.700841 12.490064 4.453909 8 7 0 -0.529433 7.361494 6.476605 9 7 0 3.814984 4.264221 11.912591 10 6 0 3.051101 11.700000 5.501633 11 6 0 1.454047 12.115009 4.224470 12 6 0 -0.144468 10.404107 5.144611 13 6 0 -0.084090 9.167660 4.204845 14 6 0 -1.387654 8.322018 4.372607 15 6 0 -1.376626 7.099755 3.447388 16 6 0 -1.519684 7.874235 5.800092 17 6 0 -2.201416 7.296720 8.061962 18 6 0 -0.888170 7.035719 7.764636 19 6 0 3.016085 4.736446 11.211059 20 6 0 0.111760 6.450620 8.664184 21 6 0 -0.089854 6.417307 10.052426 22 6 0 0.857271 5.852851 10.892013 23 6 0 2.034526 5.316013 10.349379 24 6 0 2.251844 5.351018 8.964597 25 6 0 1.295140 5.914783 8.134201 26 6 0 0.062860 9.644520 2.768864 27 6 0 1.203654 9.323511 2.033396 28 6 0 1.350580 9.800495 0.738779 29 6 0 0.394189 10.599687 0.128434 30 6 0 -0.749336 10.926287 0.851622 31 6 0 -0.894012 10.448220 2.145031 32 1 0 4.024370 11.736146 5.972211 33 1 0 0.792752 12.501759 3.462270 34 1 0 0.850016 7.941961 5.352327 35 1 0 -2.242499 8.956743 4.125406 36 1 0 -2.739547 7.104414 8.979633 37 1 0 -0.985671 6.851878 10.484660 38 1 0 0.697494 5.832421 11.965098 39 1 0 3.163806 4.934620 8.549070 40 1 0 1.454548 5.937028 7.061515 41 1 0 1.972612 8.706132 2.481052 42 1 0 0.543402 10.955661 -0.885221 43 1 0 -1.529814 11.547838 0.425534 44 1 0 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6.302317 9.520369 4.940261 5.874752 18 C 2.541740 6.310409 8.754515 4.026003 5.293385 19 C 8.184113 11.505267 12.134470 7.885883 9.077403 20 C 3.979965 7.583811 9.424289 4.683525 5.988111 21 C 4.700464 8.667759 10.762966 5.996100 6.959903 22 C 6.075074 9.888247 11.539793 6.874514 7.862361 23 C 6.759603 10.151824 11.112227 6.676459 7.915882 24 C 6.290311 9.249877 9.821249 5.529386 7.076774 25 C 4.973012 7.936114 8.907045 4.400212 6.065591 26 C 5.254815 2.375976 3.627872 2.357671 2.958178 27 C 6.423558 3.626433 2.351183 2.647268 3.572662 28 C 7.602499 4.082148 1.346378 4.033706 4.571764 29 C 7.848465 3.620339 2.355936 4.946548 5.045821 30 C 6.926597 2.346916 3.614131 4.796955 4.628474 31 C 5.593947 1.355652 4.073115 3.684535 3.622250 32 H 7.993312 6.874445 6.524105 4.708074 3.122817 33 H 6.729168 3.345713 4.853822 4.246187 2.133525 34 H 4.077086 4.769218 5.746974 0.978850 3.236710 35 H 2.858964 2.265118 6.244418 3.361210 4.105456 36 H 2.451050 7.214463 10.600102 6.001615 6.793133 37 H 4.426899 8.677702 11.295088 6.499807 7.202970 38 H 6.776661 10.749611 12.580354 7.893295 8.701923 39 H 7.115661 9.692846 9.658094 5.724989 7.417048 40 H 4.911202 7.321506 7.914958 3.567299 5.593128 41 H 6.561667 4.514849 2.592999 2.248539 3.694373 42 H 8.887286 4.508543 2.599758 5.991410 6.008499 43 H 7.368522 2.559789 4.514131 5.766995 5.365257 44 H 4.108695 2.313064 6.128138 3.364916 2.072394 45 H 3.472756 3.844708 6.735614 2.717702 2.046492 46 H 4.221845 4.646604 5.538223 2.604085 5.144199 47 H 3.518549 4.379305 6.626881 3.933269 5.938442 48 H 4.646069 3.475181 4.927566 3.337888 5.216110 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428696 6.389696 0.000000 9 N 9.081759 11.159648 7.616889 0.000000 10 C 1.321598 1.358164 5.709066 9.847573 0.000000 11 C 2.203397 1.322046 5.621585 11.239044 2.086615 12 C 2.430501 3.595007 3.343636 9.958966 3.466766 13 C 3.268428 4.342378 2.936232 9.932564 4.233654 14 C 4.599308 5.839094 2.466973 10.019207 5.691047 15 C 5.704434 6.833320 3.156326 10.327281 6.707231 16 C 4.710493 6.397728 1.304289 8.879951 5.968051 17 C 5.996166 8.001313 2.305012 7.760184 7.316632 18 C 5.206897 7.320642 1.376171 6.856120 6.511111 19 C 8.152282 10.289657 6.471215 1.163350 9.004990 20 C 5.574384 7.804142 2.454857 5.389467 6.796870 21 C 6.461378 8.718358 3.724408 4.831537 7.647363 22 C 7.174246 9.428708 4.867729 3.509044 8.249742 23 C 7.105884 9.309541 5.075062 2.592283 8.080183 24 C 6.307398 8.456588 4.238823 3.509302 7.276022 25 C 5.491269 7.665173 2.858263 4.832204 6.594130 26 C 3.957167 4.230301 4.394356 11.253168 4.541212 27 C 4.285896 4.257642 5.157054 11.402366 4.592323 28 C 5.350001 4.781128 6.511976 12.711322 5.402284 29 C 6.050648 5.253942 7.185976 13.809646 6.094353 30 C 5.822827 5.227389 6.663073 13.695298 6.055127 31 C 4.845979 4.735295 5.331354 12.482857 5.328945 32 H 2.100625 2.150666 6.334755 9.547859 1.081667 33 H 3.230928 2.150416 6.103828 12.181906 3.146738 34 H 3.243117 4.991789 1.871850 8.084174 4.357743 35 H 5.084459 6.085137 3.317763 10.924885 6.118960 36 H 6.860095 8.892988 3.349006 7.722099 8.169914 37 H 6.823500 9.041541 4.066001 5.637485 8.039301 38 H 7.994590 10.235017 5.828119 3.490094 9.041257 39 H 6.580003 8.606359 4.881070 3.490951 7.420913 40 H 5.109788 7.162063 2.511455 5.648263 6.180134 41 H 4.072163 4.329045 4.902318 10.586729 4.387516 42 H 6.987790 5.959467 8.262293 14.807518 6.901775 43 H 6.627945 5.917266 7.425746 14.614049 6.839205 44 H 3.262680 3.967533 4.052626 10.891565 4.125050 45 H 2.527360 4.201095 2.745523 9.134491 3.762622 46 H 5.591146 6.853134 2.959125 9.580186 6.575816 47 H 6.617723 7.836889 3.472847 10.541527 7.685004 48 H 6.028951 6.810022 4.157514 11.270936 6.880136 11 12 13 14 15 11 C 0.000000 12 C 2.515770 0.000000 13 C 3.324623 1.554222 0.000000 14 C 4.741729 2.544916 1.562861 0.000000 15 C 5.811139 3.913760 2.553551 1.532996 0.000000 16 C 5.413855 2.953155 2.505732 1.501884 2.481028 17 C 7.162728 4.732634 4.781301 3.914689 4.691840 18 C 6.619513 4.331704 4.226563 3.661955 4.345264 19 C 10.280836 8.883313 8.850637 8.888963 9.227985 20 C 7.321072 5.299349 5.225549 4.916097 5.463664 21 C 8.295331 6.323307 6.462096 6.129646 6.763730 22 C 9.166619 7.399327 7.522788 7.323874 7.871944 23 C 9.169396 7.597784 7.555065 7.514598 7.902858 24 C 8.298004 6.772614 6.532885 6.569563 6.831066 25 C 7.331716 5.582486 5.284253 5.209775 5.523469 26 C 3.187084 2.502825 1.520208 2.534757 3.001391 27 C 3.557522 3.558761 2.529381 3.631773 3.688131 28 C 4.185418 4.691575 3.804258 4.784196 4.697682 29 C 4.494108 5.048806 4.347020 5.135732 5.138168 30 C 4.200483 4.366726 3.844402 4.425721 4.666246 31 C 3.551849 3.092126 2.557077 3.118736 3.625089 32 H 3.131246 4.454039 5.157533 6.595833 7.552590 33 H 1.080664 2.847595 3.526540 4.801367 5.821347 34 H 4.364773 2.663514 1.921355 2.472137 3.048940 35 H 4.863015 2.745064 2.170144 1.093044 2.158205 36 H 8.081081 5.685930 5.840123 4.953268 5.697658 37 H 8.534797 6.468545 6.753648 6.299214 7.052480 38 H 9.998031 8.253984 8.482701 8.257836 8.857736 39 H 8.554732 7.242258 6.880389 7.045076 7.164530 40 H 6.798256 5.117242 4.578750 4.582196 4.735968 41 H 3.863788 3.802590 2.722956 3.875165 3.838183 42 H 5.318111 6.093952 5.431341 6.189491 6.109502 43 H 4.863848 5.049455 4.694524 5.099560 5.379639 44 H 2.727856 1.090508 2.193505 2.811130 4.225802 45 H 3.309891 1.091115 2.181703 2.753222 4.188196 46 H 5.988431 4.210901 2.772398 2.166508 1.092399 47 H 6.772870 4.711507 3.507575 2.172276 1.092945 48 H 5.768974 4.233586 2.815853 2.172032 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726415 6.610153 5.692775 0.000000 20 C 3.590448 2.535615 1.466760 4.226117 0.000000 21 C 4.716927 3.032162 2.500745 3.716797 1.403202 22 C 5.971899 4.410160 3.771767 2.451250 2.424116 23 C 6.314501 5.205639 4.263852 1.428933 2.797185 24 C 5.532191 4.942877 3.760028 2.451194 2.424733 25 C 4.148585 3.760435 2.481918 3.717147 1.402993 26 C 3.850545 6.217395 5.715597 10.202028 6.705086 27 C 4.868775 7.214291 6.515891 10.419000 7.308425 28 C 6.129093 8.515550 7.875193 11.751049 8.693008 29 C 6.577135 8.977062 8.523961 12.809235 9.494922 30 C 5.864794 8.201909 7.933824 12.641616 9.044844 31 C 4.514015 6.830178 6.574585 11.406405 7.713089 32 H 6.758736 7.926915 7.031348 8.801020 7.105773 33 H 5.676861 7.564036 7.156358 11.193169 8.008741 34 H 2.412583 4.131549 3.108343 7.020820 3.706415 35 H 2.121051 4.272452 4.332267 9.781109 5.694181 36 H 3.491443 1.081058 2.215521 6.611643 2.942262 37 H 4.824475 2.746886 2.727972 4.584403 2.163214 38 H 6.862374 5.077629 4.648240 2.673126 3.409001 39 H 6.175217 5.882381 4.631248 2.673439 3.409764 40 H 3.766964 4.026876 2.681386 4.593311 2.152999 41 H 4.889193 7.110240 6.236234 9.646774 6.839680 42 H 7.644927 10.048580 9.603925 13.824354 10.567537 43 H 6.510095 8.765734 8.639060 13.542075 9.826075 44 H 3.359268 5.080046 4.953173 9.799761 6.063407 45 H 2.559124 3.872551 3.486213 8.044689 4.415627 46 H 2.756283 4.797756 4.168790 8.517900 5.050189 47 H 2.702931 4.532670 4.420978 9.432967 5.596821 48 H 3.435155 5.726841 5.396879 10.189244 6.502772 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411227 1.403059 0.000000 24 C 2.793545 2.431379 1.402168 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967968 8.999633 8.949170 7.849390 6.649534 27 C 8.626936 9.520533 9.268547 8.057353 6.989107 28 C 10.013234 10.904835 10.627418 9.395436 8.354287 29 C 10.780178 11.772915 11.622204 10.444002 9.319461 30 C 10.267455 11.363556 11.376839 10.291311 9.073645 31 C 8.911893 10.034645 10.110747 9.076583 7.823976 32 H 7.865433 8.297477 8.021046 7.270906 6.783153 33 H 9.012753 9.970618 10.030415 9.139893 8.091205 34 H 5.029797 5.920520 5.767945 4.661180 3.470794 35 H 6.797955 8.064099 8.383657 7.524503 6.151330 36 H 2.940047 4.261539 5.278859 5.290426 4.290533 37 H 1.085433 2.135516 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144950 1.084695 41 H 8.174240 8.951506 8.567806 7.305554 6.341033 42 H 11.858743 12.839019 12.658803 11.460790 10.359804 43 H 11.003313 12.152294 12.248382 11.207904 9.956668 44 H 7.008968 8.164307 8.484990 7.726783 6.498041 45 H 5.334368 6.431901 6.740062 6.042509 4.861867 46 H 6.414694 7.393625 7.255637 6.089187 4.861864 47 H 6.811108 7.960428 8.092334 7.110060 5.798240 48 H 7.818068 8.910432 8.888889 7.764416 6.488259 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789203 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507258 5.412164 6.187465 6.972768 7.047310 33 H 3.029417 3.508816 3.876262 3.858912 3.416963 34 H 3.192586 3.612346 4.998954 5.878805 5.632094 35 H 2.761870 4.048085 5.009129 5.062329 4.101988 36 H 7.271814 8.289960 9.586953 10.019030 9.199577 37 H 8.272350 9.073366 10.446751 11.099617 10.461935 38 H 9.975248 10.539573 11.924864 12.764225 12.310570 39 H 8.075259 8.096825 9.378976 10.520023 10.510161 40 H 5.840304 6.067388 7.410411 8.422135 8.265143 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383488 2.165421 1.084906 44 H 2.739434 3.977598 4.907969 4.960378 4.030953 45 H 3.453173 4.465092 5.683939 6.108619 5.413813 46 H 3.330034 3.685494 4.786083 5.491236 5.257725 47 H 4.009207 4.748961 5.679616 6.002470 5.433548 48 H 2.665092 3.207632 3.966949 4.283537 3.885936 31 32 33 34 35 31 C 0.000000 32 H 6.363690 0.000000 33 H 2.966027 4.162851 0.000000 34 H 4.428286 4.985641 4.936330 0.000000 35 H 2.822199 7.099959 4.713771 3.478328 0.000000 36 H 7.829357 8.732016 8.488213 5.171440 5.219358 37 H 9.082482 8.325790 9.186833 5.558675 6.815437 38 H 10.966869 9.046367 10.806814 6.942777 8.936762 39 H 9.374295 7.324037 9.421201 4.961541 8.060671 40 H 7.073783 6.435863 7.515866 2.703061 5.604246 41 H 3.371248 5.057558 4.094099 3.176224 4.531430 42 H 3.392062 7.729856 4.620960 6.934220 6.071515 43 H 2.137773 7.851755 3.940310 6.552803 4.572827 44 H 2.797365 5.163324 2.684240 3.641853 2.564908 45 H 4.096423 4.613602 3.793021 2.552824 3.055648 46 H 4.260104 7.310221 6.158675 2.615569 3.063796 47 H 4.433335 8.529888 6.745867 3.862377 2.517328 48 H 3.079620 7.764980 5.621537 3.717255 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324857 0.000000 38 H 4.726967 2.462526 0.000000 39 H 6.304202 4.963924 4.307898 0.000000 40 H 4.757352 4.302271 4.962781 2.477742 0.000000 41 H 8.185444 8.731977 9.991560 7.243210 5.377450 42 H 11.087164 12.184141 13.834812 11.494577 9.442853 43 H 9.714941 11.114592 13.068605 11.478526 9.188245 44 H 5.965955 7.011555 8.965262 8.253417 6.074701 45 H 4.771307 5.428299 7.243949 6.627397 4.575236 46 H 5.813994 6.860851 8.424722 6.308639 3.967728 47 H 5.432696 7.011851 8.900477 7.515342 5.116989 48 H 6.732081 8.111635 9.907423 8.018031 5.634594 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465625 5.956992 4.509851 0.000000 45 H 4.539648 7.164245 6.067679 1.773165 0.000000 46 H 3.523845 6.455150 6.092754 4.758788 4.400554 47 H 4.916984 6.925716 6.014406 4.911371 4.844933 48 H 3.563094 5.188420 4.586175 4.420196 4.745675 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327058 0.0737500 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8660811597 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8116746597 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= 0.000028 0.000002 -0.000006 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 458. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 1327 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 458. Iteration 1 A^-1*A deviation from orthogonality is 3.15D-15 for 2836 2429. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000190 -0.000002962 -0.000001912 2 9 -0.000000390 -0.000001653 -0.000000693 3 9 0.000002017 0.000002641 0.000001353 4 8 0.000000645 0.000000501 0.000000839 5 7 -0.000001840 0.000000262 0.000000804 6 7 -0.000002543 0.000001756 0.000001484 7 7 -0.000002690 0.000002067 0.000001975 8 7 0.000000608 -0.000000862 -0.000000631 9 7 0.000000187 0.000001961 0.000001277 10 6 -0.000002661 0.000002299 0.000001720 11 6 -0.000002370 0.000001432 0.000001198 12 6 -0.000001439 -0.000000298 -0.000000043 13 6 0.000000087 -0.000000309 -0.000000109 14 6 0.000000814 -0.000001257 -0.000001008 15 6 0.000002314 -0.000001283 -0.000001283 16 6 0.000000376 -0.000001489 -0.000001034 17 6 -0.000000285 -0.000002600 -0.000001464 18 6 -0.000000059 -0.000001383 -0.000000995 19 6 0.000000004 0.000001406 0.000000838 20 6 0.000000025 -0.000000681 -0.000000489 21 6 -0.000000668 -0.000001111 -0.000000427 22 6 -0.000000859 -0.000000287 -0.000000087 23 6 0.000000228 0.000000658 0.000000347 24 6 0.000000843 0.000001090 0.000000542 25 6 0.000000790 0.000000443 0.000000135 26 6 0.000000295 0.000000263 -0.000000144 27 6 0.000001140 0.000001306 0.000000567 28 6 0.000001710 0.000001524 0.000000590 29 6 0.000001038 0.000000886 0.000000387 30 6 0.000000380 -0.000000195 -0.000000223 31 6 0.000000209 -0.000000648 -0.000000334 32 1 -0.000003051 0.000003027 0.000002490 33 1 -0.000002333 0.000000692 0.000000808 34 1 0.000000482 0.000000594 0.000000054 35 1 0.000000373 -0.000001914 -0.000001361 36 1 -0.000000761 -0.000003130 -0.000001903 37 1 -0.000001296 -0.000001910 -0.000000970 38 1 -0.000001242 -0.000000690 -0.000000210 39 1 0.000001377 0.000001944 0.000000967 40 1 0.000001344 0.000000690 0.000000229 41 1 0.000001433 0.000001883 0.000000861 42 1 0.000001383 0.000001151 0.000000436 43 1 0.000000182 -0.000000818 -0.000000553 44 1 -0.000001889 -0.000000980 -0.000000357 45 1 -0.000001728 -0.000000740 -0.000000153 46 1 0.000002687 -0.000000419 -0.000000757 47 1 0.000002731 -0.000001894 -0.000001696 48 1 0.000002589 -0.000000960 -0.000001065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003130 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 0.000000785 RMS 0.000000107 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= 9.55D-12 DEPred=-2.30D-11 R=-4.16D-01 Trust test=-4.16D-01 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-1.37259884D-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= 2.39759564D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002937 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 -0.00000 0.00000 -0.00000 -0.00000 3.27922 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R4 2.54429 -0.00000 0.00000 -0.00000 -0.00000 2.54428 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.84976 -0.00000 0.00000 -0.00000 -0.00000 1.84976 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54119 0.00000 0.00000 0.00000 0.00000 2.54119 R9 2.72580 0.00000 0.00000 0.00000 0.00000 2.72580 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49830 0.00000 0.00000 0.00000 0.00000 2.49830 R13 2.46475 0.00000 0.00000 0.00000 0.00000 2.46475 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 -0.00000 0.00000 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2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65140 0.00000 0.00000 0.00000 0.00000 2.65140 R38 2.05055 0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64971 0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 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 1.56443 -0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85047 -0.00000 0.00000 -0.00000 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-0.00000 -0.00000 0.03241 D103 0.00100 -0.00000 0.00000 -0.00000 -0.00000 0.00100 D104 3.13693 -0.00000 0.00000 0.00000 0.00000 3.13693 D105 -0.02773 0.00000 0.00000 0.00000 0.00000 -0.02773 D106 3.10240 0.00000 0.00000 0.00000 0.00000 3.10241 D107 -3.13141 0.00000 0.00000 0.00000 0.00000 -3.13141 D108 -0.00128 0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.13922 0.00000 0.00000 0.00000 0.00000 3.13922 D110 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D111 0.00334 0.00000 0.00000 0.00000 0.00000 0.00334 D112 -3.13584 0.00000 0.00000 -0.00000 -0.00000 -3.13584 D113 -3.14004 0.00000 0.00000 -0.00000 -0.00000 -3.14004 D114 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D115 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 D116 3.14016 -0.00000 0.00000 -0.00000 -0.00000 3.14016 D117 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D120 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D121 3.13079 -0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000184 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.508653D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995439 7.984303 6.706312 2 9 0 -2.014303 10.796741 2.824216 3 9 0 2.463716 9.476347 0.054258 4 8 0 1.049216 8.394200 4.507365 5 7 0 1.083041 11.160031 5.095517 6 7 0 2.108683 10.875574 5.924576 7 7 0 2.700886 12.490025 4.453947 8 7 0 -0.529428 7.361503 6.476602 9 7 0 3.814987 4.264237 11.912595 10 6 0 3.051103 11.699977 5.501699 11 6 0 1.454094 12.114980 4.224475 12 6 0 -0.144469 10.404112 5.144601 13 6 0 -0.084090 9.167664 4.204837 14 6 0 -1.387652 8.322021 4.372602 15 6 0 -1.376626 7.099756 3.447386 16 6 0 -1.519680 7.874242 5.800088 17 6 0 -2.201413 7.296723 8.061957 18 6 0 -0.888166 7.035725 7.764632 19 6 0 3.016088 4.736459 11.211061 20 6 0 0.111765 6.450628 8.664181 21 6 0 -0.089864 6.417290 10.052422 22 6 0 0.857261 5.852836 10.892009 23 6 0 2.034530 5.316025 10.349379 24 6 0 2.251863 5.351055 8.964600 25 6 0 1.295158 5.914817 8.134204 26 6 0 0.062854 9.644521 2.768854 27 6 0 1.203640 9.323506 2.033376 28 6 0 1.350554 9.800487 0.738756 29 6 0 0.394161 10.599680 0.128419 30 6 0 -0.749357 10.926287 0.851617 31 6 0 -0.894022 10.448223 2.145029 32 1 0 4.024357 11.736121 5.972309 33 1 0 0.792829 12.501722 3.462246 34 1 0 0.850016 7.941971 5.352324 35 1 0 -2.242497 8.956746 4.125401 36 1 0 -2.739546 7.104416 8.979626 37 1 0 -0.985693 6.851838 10.484652 38 1 0 0.697472 5.832385 11.965092 39 1 0 3.163836 4.934678 8.549077 40 1 0 1.454578 5.937080 7.061519 41 1 0 1.972599 8.706125 2.481026 42 1 0 0.543365 10.955652 -0.885238 43 1 0 -1.529835 11.547840 0.425535 44 1 0 -0.974921 11.057099 4.874110 45 1 0 -0.276436 10.078956 6.177747 46 1 0 -0.498369 6.482904 3.651088 47 1 0 -2.273728 6.494760 3.601390 48 1 0 -1.346473 7.412748 2.400483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893169 0.000000 3 F 8.733751 5.428514 0.000000 4 O 4.621971 4.241502 4.796042 0.000000 5 N 5.414232 3.858021 5.491388 2.827877 0.000000 6 N 5.917991 5.159211 6.045207 3.047650 1.349147 7 N 7.604130 5.268420 5.338143 4.416633 2.190415 8 N 2.553793 5.229306 7.394457 2.726990 4.351582 9 N 9.344848 12.619544 13.023525 8.918718 10.074129 10 C 7.198472 5.800266 5.913051 3.990540 2.080815 11 C 6.558991 3.965887 5.037105 3.753419 1.344738 12 C 4.052462 3.005765 5.794391 2.422953 1.442430 13 C 4.016675 2.878495 4.879950 1.405045 2.474880 14 C 2.853986 2.985704 5.900305 2.441658 3.831609 15 C 3.744807 3.802982 5.648870 2.946837 5.025150 16 C 1.735287 4.200175 7.172779 2.922450 4.250528 17 C 1.714940 6.302307 9.520370 4.940261 5.874739 18 C 2.541740 6.310400 8.754521 4.026003 5.293367 19 C 8.184114 11.505261 12.134493 7.885887 9.077380 20 C 3.979965 7.583802 9.424300 4.683526 5.988090 21 C 4.700462 8.667757 10.762987 5.996110 6.959900 22 C 6.075073 9.888244 11.539818 6.874523 7.862355 23 C 6.759603 10.151817 11.112246 6.676462 7.915858 24 C 6.290313 9.249865 9.821259 5.529380 7.076734 25 C 4.973014 7.936100 8.907051 4.400203 6.065549 26 C 5.254813 2.375975 3.627872 2.357675 2.958194 27 C 6.423555 3.626432 2.351183 2.647277 3.572685 28 C 7.602494 4.082149 1.346378 4.033716 4.571793 29 C 7.848456 3.620339 2.355936 4.946555 5.045851 30 C 6.926587 2.346917 3.614131 4.796959 4.628499 31 C 5.593940 1.355652 4.073115 3.684537 3.622268 32 H 7.993274 6.874470 6.524224 4.708073 3.122816 33 H 6.729191 3.345749 4.853776 4.246144 2.133525 34 H 4.077082 4.769210 5.746986 0.978850 3.236689 35 H 2.858963 2.265113 6.244408 3.361209 4.105459 36 H 2.451049 7.214452 10.600104 6.001615 6.793121 37 H 4.426897 8.677706 11.295114 6.499823 7.202983 38 H 6.776659 10.749612 12.580384 7.893308 8.701927 39 H 7.115663 9.692829 9.658099 5.724976 7.416995 40 H 4.911206 7.321488 7.914953 3.567277 5.593069 41 H 6.561667 4.514848 2.592999 2.248551 3.694392 42 H 8.887276 4.508544 2.599758 5.991417 6.008531 43 H 7.368511 2.559791 4.514131 5.766999 5.365281 44 H 4.108714 2.313043 6.128130 3.364916 2.072396 45 H 3.472741 3.844680 6.735628 2.717707 2.046491 46 H 4.221842 4.646607 5.538216 2.604090 5.144196 47 H 3.518543 4.379309 6.626869 3.933271 5.938440 48 H 4.646066 3.475191 4.927551 3.337892 5.216117 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428663 6.389663 0.000000 9 N 9.081720 11.159581 7.616891 0.000000 10 C 1.321598 1.358164 5.709027 9.847505 0.000000 11 C 2.203397 1.322046 5.621564 11.239003 2.086615 12 C 2.430500 3.595007 3.343635 9.958972 3.466765 13 C 3.268441 4.342375 2.936232 9.932570 4.233661 14 C 4.599305 5.839093 2.466974 10.019210 5.691045 15 C 5.704441 6.833321 3.156328 10.327284 6.707236 16 C 4.710467 6.397712 1.304290 8.879953 5.968026 17 C 5.996124 8.001291 2.305012 7.760184 7.316591 18 C 5.206856 7.320609 1.376171 6.856121 6.511064 19 C 8.152241 10.289593 6.471216 1.163350 9.004923 20 C 5.574340 7.804097 2.454857 5.389468 6.796813 21 C 6.461348 8.718332 3.724411 4.831537 7.647322 22 C 7.174214 9.428673 4.867731 3.509044 8.249694 23 C 7.105840 9.309480 5.075063 2.592283 8.080116 24 C 6.307342 8.456506 4.238822 3.509303 7.275939 25 C 5.491209 7.665097 2.858261 4.832204 6.594050 26 C 3.957207 4.230324 4.394356 11.253176 4.541252 27 C 4.285960 4.257670 5.157057 11.402382 4.592385 28 C 5.350075 4.781177 6.511978 12.711341 5.402366 29 C 6.050714 5.254006 7.185975 13.809661 6.094434 30 C 5.822875 5.227450 6.663071 13.695306 6.055192 31 C 4.846013 4.735338 5.331350 12.482861 5.328990 32 H 2.100625 2.150666 6.334709 9.547769 1.081667 33 H 3.230928 2.150416 6.103815 12.181872 3.146738 34 H 3.243106 4.991752 1.871847 8.084179 4.357718 35 H 5.084457 6.085149 3.317764 10.924888 6.118963 36 H 6.860050 8.892967 3.349007 7.722101 8.169870 37 H 6.823482 9.041538 4.066006 5.637484 8.039279 38 H 7.994567 10.234995 5.828122 3.490093 9.041220 39 H 6.579939 8.606258 4.881068 3.490952 7.420815 40 H 5.109718 7.161969 2.511451 5.648263 6.180042 41 H 4.072231 4.329055 4.902324 10.586750 4.387571 42 H 6.987861 5.959539 8.262293 14.807535 6.901864 43 H 6.627987 5.917332 7.425742 14.614053 6.839267 44 H 3.262674 3.967540 4.052638 10.891578 4.125049 45 H 2.527348 4.201093 2.745518 9.134506 3.762614 46 H 5.591155 6.853124 2.959127 9.580190 6.575816 47 H 6.617722 7.836890 3.472848 10.541529 7.685004 48 H 6.028971 6.810034 4.157516 11.270940 6.880156 11 12 13 14 15 11 C 0.000000 12 C 2.515771 0.000000 13 C 3.324615 1.554222 0.000000 14 C 4.741730 2.544915 1.562860 0.000000 15 C 5.811138 3.913761 2.553552 1.532997 0.000000 16 C 5.413848 2.953153 2.505731 1.501884 2.481028 17 C 7.162724 4.732638 4.781303 3.914689 4.691837 18 C 6.619496 4.331707 4.226564 3.661955 4.345263 19 C 10.280797 8.883319 8.850642 8.888966 9.227988 20 C 7.321047 5.299353 5.225552 4.916098 5.463664 21 C 8.295327 6.323325 6.462108 6.129650 6.763728 22 C 9.166607 7.399344 7.522799 7.323878 7.871943 23 C 9.169359 7.597789 7.555069 7.514600 7.902860 24 C 8.297946 6.772606 6.532880 6.569563 6.831072 25 C 7.331661 5.582475 5.284246 5.209774 5.523474 26 C 3.187091 2.502826 1.520208 2.534754 3.001389 27 C 3.557523 3.558768 2.529383 3.631769 3.688124 28 C 4.185432 4.691581 3.804259 4.784190 4.697674 29 C 4.494137 5.048807 4.347020 5.135726 5.138162 30 C 4.200519 4.366723 3.844401 4.425715 4.666243 31 C 3.551876 3.092121 2.557075 3.118732 3.625089 32 H 3.131246 4.454038 5.157543 6.595830 7.552597 33 H 1.080664 2.847597 3.526524 4.801369 5.821340 34 H 4.364740 2.663510 1.921354 2.472135 3.048942 35 H 4.863028 2.745061 2.170143 1.093044 2.158205 36 H 8.081079 5.685934 5.840125 4.953267 5.697653 37 H 8.534814 6.468575 6.753667 6.299220 7.052475 38 H 9.998031 8.254008 8.482716 8.257841 8.857732 39 H 8.554656 7.242241 6.880379 7.045075 7.164538 40 H 6.798181 5.117217 4.578734 4.582193 4.735978 41 H 3.863774 3.802601 2.722960 3.875163 3.838175 42 H 5.318142 6.093954 5.431341 6.189484 6.109495 43 H 4.863890 5.049449 4.694522 5.099555 5.379638 44 H 2.727867 1.090508 2.193506 2.811140 4.225810 45 H 3.309894 1.091115 2.181701 2.753210 4.188188 46 H 5.988419 4.210903 2.772400 2.166508 1.092399 47 H 6.772870 4.711505 3.507575 2.172276 1.092945 48 H 5.768978 4.233587 2.815855 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726416 6.610153 5.692775 0.000000 20 C 3.590448 2.535614 1.466761 4.226117 0.000000 21 C 4.716929 3.032159 2.500745 3.716796 1.403202 22 C 5.971900 4.410158 3.771767 2.451250 2.424116 23 C 6.314502 5.205639 4.263852 1.428932 2.797185 24 C 5.532192 4.942879 3.760028 2.451195 2.424734 25 C 4.148585 3.760438 2.481919 3.717147 1.402993 26 C 3.850543 6.217395 5.715598 10.202036 6.705090 27 C 4.868774 7.214293 6.515895 10.419015 7.308433 28 C 6.129091 8.515550 7.875197 11.751067 8.693016 29 C 6.577130 8.977058 8.523960 12.809248 9.494926 30 C 5.864788 8.201903 7.933822 12.641623 9.044844 31 C 4.514010 6.830174 6.574582 11.406408 7.713088 32 H 6.758706 7.926859 7.031289 8.800932 7.105701 33 H 5.676863 7.564050 7.156354 11.193137 8.008727 34 H 2.412579 4.131547 3.108342 7.020825 3.706416 35 H 2.121051 4.272452 4.332268 9.781111 5.694182 36 H 3.491442 1.081058 2.215522 6.611645 2.942264 37 H 4.824479 2.746880 2.727973 4.584403 2.163215 38 H 6.862376 5.077625 4.648240 2.673125 3.409001 39 H 6.175216 5.882384 4.631249 2.673440 3.409764 40 H 3.766964 4.026881 2.681387 4.593311 2.152999 41 H 4.889194 7.110245 6.236242 9.646794 6.839692 42 H 7.644922 10.048576 9.603925 13.824369 10.567541 43 H 6.510088 8.765726 8.639055 13.542079 9.826073 44 H 3.359282 5.080067 4.953190 9.799775 6.063423 45 H 2.559110 3.872545 3.486212 8.044703 4.415633 46 H 2.756284 4.797752 4.168789 8.517904 5.050189 47 H 2.702931 4.532663 4.420974 9.432967 5.596819 48 H 3.435156 5.726838 5.396878 10.189247 6.502772 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411228 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967980 8.999645 8.949176 7.849388 6.649529 27 C 8.626954 9.520552 9.268560 8.057358 6.989108 28 C 10.013251 10.904855 10.627432 9.395442 8.354289 29 C 10.780190 11.772930 11.622214 10.444005 9.319460 30 C 10.267463 11.363565 11.376843 10.291309 9.073640 31 C 8.911900 10.034652 10.110749 9.076578 7.823969 32 H 7.865373 8.297409 8.020959 7.270805 6.783059 33 H 9.012762 9.970618 10.030387 9.139843 8.091158 34 H 5.029806 5.920529 5.767949 4.661177 3.470787 35 H 6.797959 8.064103 8.383658 7.524502 6.151328 36 H 2.940042 4.261536 5.278861 5.290431 4.290539 37 H 1.085433 2.135515 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144949 1.084694 41 H 8.174262 8.951530 8.567824 7.305561 6.341037 42 H 11.858757 12.839035 12.658815 11.460794 10.359804 43 H 11.003318 12.152300 12.248384 11.207900 9.956661 44 H 7.008999 8.164335 8.485005 7.726783 6.498040 45 H 5.334390 6.431923 6.740074 6.042507 4.861860 46 H 6.414691 7.393623 7.255639 6.089193 4.861871 47 H 6.811099 7.960420 8.092334 7.110068 5.798248 48 H 7.818067 8.910432 8.888891 7.764422 6.488264 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396676 2.382780 2.726772 2.397722 1.386502 32 H 5.507306 5.412240 6.187566 6.972866 7.047386 33 H 3.029398 3.508774 3.876226 3.858899 3.416975 34 H 3.192588 3.612354 4.998963 5.878810 5.632095 35 H 2.761865 4.048079 5.009120 5.062318 4.101977 36 H 7.271814 8.289962 9.586953 10.019025 9.199570 37 H 8.272368 9.073389 10.446774 11.099635 10.461948 38 H 9.975265 10.539597 11.924889 12.764244 12.310584 39 H 8.075252 8.096823 9.378977 10.520021 10.510154 40 H 5.840290 6.067378 7.410403 8.422126 8.265131 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383489 2.165420 1.084906 44 H 2.739426 3.977593 4.907960 4.960363 4.030935 45 H 3.453172 4.465102 5.683948 6.108619 5.413805 46 H 3.330034 3.685491 4.786079 5.491234 5.257726 47 H 4.009205 4.748953 5.679607 6.002461 5.433543 48 H 2.665091 3.207622 3.966937 4.283529 3.885935 31 32 33 34 35 31 C 0.000000 32 H 6.363741 0.000000 33 H 2.966039 4.162851 0.000000 34 H 4.428285 4.985618 4.936293 0.000000 35 H 2.822191 7.099961 4.713792 3.478325 0.000000 36 H 7.829351 8.731955 8.488232 5.171439 5.219357 37 H 9.082495 8.325747 9.186867 5.558688 6.815444 38 H 10.966880 9.046309 10.806828 6.942790 8.936767 39 H 9.374285 7.323924 9.421129 4.961533 8.060669 40 H 7.073769 6.435761 7.515797 2.703042 5.604243 41 H 3.371248 5.057631 4.094045 3.176236 4.531426 42 H 3.392061 7.729966 4.620951 6.934225 6.071503 43 H 2.137773 7.851827 3.940339 6.552803 4.572817 44 H 2.797349 5.163322 2.684257 3.641854 2.564916 45 H 4.096411 4.613591 3.793029 2.552826 3.055630 46 H 4.260106 7.310226 6.158654 2.615573 3.063796 47 H 4.433334 8.529888 6.745867 3.862378 2.517328 48 H 3.079622 7.765005 5.621531 3.717258 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324845 0.000000 38 H 4.726961 2.462525 0.000000 39 H 6.304209 4.963924 4.307899 0.000000 40 H 4.757361 4.302272 4.962781 2.477741 0.000000 41 H 8.185450 8.732005 9.991589 7.243211 5.377441 42 H 11.087158 12.184158 13.834832 11.494576 9.442845 43 H 9.714931 11.114601 13.068615 11.478519 9.188233 44 H 5.965976 7.011599 8.965297 8.253407 6.074687 45 H 4.771303 5.428330 7.243978 6.627388 4.575216 46 H 5.813989 6.860846 8.424718 6.308649 3.967741 47 H 5.432687 7.011836 8.900465 7.515355 5.117008 48 H 6.732076 8.111632 9.907422 8.018038 5.634602 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956555 2.523286 0.000000 44 H 4.465625 5.956977 4.509831 0.000000 45 H 4.539666 7.164246 6.067666 1.773165 0.000000 46 H 3.523839 6.455148 6.092757 4.758796 4.400550 47 H 4.916976 6.925706 6.014403 4.911380 4.844920 48 H 3.563082 5.188412 4.586177 4.420200 4.745668 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327058 0.0737501 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8659278320 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8115214002 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= -0.000029 -0.000002 0.000007 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 4.44D-15 for 1512. Iteration 1 A*A^-1 deviation from orthogonality is 3.26D-15 for 3038 2935. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1512. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3094 1479. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000245 -0.000003072 -0.000001851 2 9 -0.000000633 -0.000001527 -0.000001171 3 9 0.000002210 0.000002616 0.000001238 4 8 0.000000602 0.000001019 -0.000000133 5 7 -0.000002256 0.000001137 0.000000817 6 7 -0.000001942 0.000001097 0.000001134 7 7 -0.000002960 0.000002272 0.000001798 8 7 0.000000260 -0.000000916 -0.000000656 9 7 0.000000064 0.000001987 0.000001189 10 6 -0.000002776 0.000002298 0.000002183 11 6 -0.000002382 0.000000816 0.000001090 12 6 -0.000001410 -0.000000414 0.000000107 13 6 0.000000177 -0.000000012 -0.000000145 14 6 0.000000699 -0.000001339 -0.000000913 15 6 0.000002278 -0.000001005 -0.000000994 16 6 0.000000360 -0.000001767 -0.000001170 17 6 -0.000000446 -0.000002493 -0.000001652 18 6 0.000000095 -0.000001392 -0.000000777 19 6 0.000000219 0.000001392 0.000000916 20 6 0.000000030 -0.000000671 -0.000000380 21 6 -0.000000722 -0.000001003 -0.000000677 22 6 -0.000000479 -0.000000478 -0.000000159 23 6 -0.000000075 0.000000744 0.000000517 24 6 0.000000753 0.000001099 0.000000562 25 6 0.000000745 0.000000374 0.000000110 26 6 0.000000730 0.000000087 0.000000203 27 6 0.000001202 0.000001207 0.000000621 28 6 0.000001221 0.000001638 0.000000898 29 6 0.000001203 0.000000834 0.000000309 30 6 0.000000524 -0.000000244 -0.000000219 31 6 0.000000114 -0.000000423 -0.000000415 32 1 -0.000002954 0.000003081 0.000002474 33 1 -0.000002259 0.000000693 0.000000896 34 1 0.000000623 0.000000310 0.000000328 35 1 0.000000335 -0.000002060 -0.000001290 36 1 -0.000000633 -0.000003158 -0.000001851 37 1 -0.000001297 -0.000001858 -0.000000965 38 1 -0.000001221 -0.000000671 -0.000000215 39 1 0.000001376 0.000001919 0.000001001 40 1 0.000001315 0.000000725 0.000000196 41 1 0.000001480 0.000001800 0.000000969 42 1 0.000001347 0.000001131 0.000000531 43 1 0.000000126 -0.000000817 -0.000000544 44 1 -0.000001772 -0.000001068 -0.000000282 45 1 -0.000001687 -0.000000511 -0.000000033 46 1 0.000002733 -0.000000446 -0.000000763 47 1 0.000002722 -0.000001969 -0.000001741 48 1 0.000002604 -0.000000963 -0.000001090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003158 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 0.000000844 RMS 0.000000114 Search for a local minimum. Step number 189 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 189 DE= -2.59D-11 DEPred=-2.51D-11 R= 1.03D+00 Trust test= 1.03D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-1.55765640D-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= 2.39759519D-03 Quartic linear search produced a step of -0.23062. Iteration 1 RMS(Cart)= 0.00000953 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 0.00000 0.00000 0.00000 0.00000 3.27922 R2 3.24077 -0.00000 -0.00000 0.00000 0.00000 3.24077 R3 2.56181 -0.00000 -0.00000 0.00000 -0.00000 2.56181 R4 2.54428 0.00000 0.00000 -0.00000 0.00000 2.54428 R5 2.65515 -0.00000 -0.00000 -0.00000 -0.00000 2.65515 R6 1.84976 0.00000 0.00000 0.00000 0.00000 1.84976 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54119 -0.00000 -0.00000 -0.00000 -0.00000 2.54119 R9 2.72580 -0.00000 -0.00000 -0.00000 -0.00000 2.72580 R10 2.49746 -0.00000 -0.00000 0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49830 -0.00000 -0.00000 -0.00000 -0.00000 2.49830 R13 2.46475 -0.00000 -0.00000 -0.00000 -0.00000 2.46475 R14 2.60059 -0.00000 -0.00000 -0.00000 -0.00000 2.60059 R15 2.19841 -0.00000 -0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 -0.00000 0.00000 -0.00000 2.93705 R19 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 -0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 -0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 0.00000 -0.00000 -0.00000 -0.00000 2.83815 R25 2.06555 -0.00000 -0.00000 0.00000 -0.00000 2.06555 R26 2.06433 0.00000 0.00000 -0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 -0.00000 0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 -0.00000 -0.00000 -0.00000 -0.00000 2.77178 R32 2.70029 0.00000 0.00000 0.00000 0.00000 2.70029 R33 2.65167 -0.00000 -0.00000 -0.00000 -0.00000 2.65167 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61886 0.00000 0.00000 -0.00000 0.00000 2.61886 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65140 -0.00000 -0.00000 -0.00000 -0.00000 2.65140 R38 2.05055 -0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64971 -0.00000 0.00000 -0.00000 0.00000 2.64971 R40 2.62030 0.00000 -0.00000 0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 -0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 -0.00000 -0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 -0.00000 -0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 -0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 -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 1.56443 0.00000 -0.00000 -0.00000 -0.00000 1.56443 A2 1.85047 0.00000 0.00000 0.00000 0.00000 1.85047 A3 1.91559 0.00000 -0.00000 0.00000 0.00000 1.91559 A4 2.11243 0.00000 0.00000 -0.00000 -0.00000 2.11243 A5 2.25108 -0.00000 -0.00000 0.00000 -0.00000 2.25108 A6 1.78642 -0.00000 -0.00000 0.00000 0.00000 1.78642 A7 1.78448 0.00000 -0.00000 0.00000 0.00000 1.78448 A8 1.96125 0.00000 0.00000 0.00000 0.00000 1.96125 A9 2.01067 -0.00000 0.00000 -0.00000 -0.00000 2.01067 A10 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15103 -0.00000 -0.00000 0.00000 -0.00000 2.15103 A12 1.92756 0.00000 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 1.94258 -0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90267 0.00000 -0.00000 0.00000 -0.00000 1.90267 A17 1.86640 0.00000 0.00000 -0.00000 0.00000 1.86640 A18 1.93475 0.00000 -0.00000 0.00000 0.00000 1.93475 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89779 -0.00000 -0.00000 0.00000 0.00000 1.89779 A21 1.91674 0.00000 0.00000 -0.00000 -0.00000 1.91674 A22 1.93029 0.00000 -0.00000 0.00000 -0.00000 1.93029 A23 1.87350 -0.00000 -0.00000 -0.00000 -0.00000 1.87349 A24 1.91044 -0.00000 0.00000 0.00000 0.00000 1.91044 A25 1.90219 0.00000 -0.00000 0.00000 0.00000 1.90219 A26 1.93023 0.00000 0.00000 0.00000 0.00000 1.93024 A27 1.93973 -0.00000 -0.00000 -0.00000 -0.00000 1.93973 A28 1.91418 0.00000 0.00000 0.00000 0.00000 1.91418 A29 1.89003 0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91405 -0.00000 -0.00000 0.00000 0.00000 1.91405 A31 1.90935 0.00000 -0.00000 0.00000 0.00000 1.90935 A32 1.89582 -0.00000 0.00000 -0.00000 -0.00000 1.89582 A33 1.92139 -0.00000 0.00000 0.00000 0.00000 1.92139 A34 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A35 1.92829 -0.00000 0.00000 -0.00000 0.00000 1.92829 A36 1.89764 -0.00000 -0.00000 -0.00000 -0.00000 1.89764 A37 1.89452 -0.00000 -0.00000 0.00000 -0.00000 1.89452 A38 1.89240 -0.00000 -0.00000 -0.00000 -0.00000 1.89240 A39 1.98203 -0.00000 -0.00000 -0.00000 -0.00000 1.98203 A40 2.15581 0.00000 0.00000 -0.00000 -0.00000 2.15581 A41 2.14534 0.00000 -0.00000 0.00000 0.00000 2.14534 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10815 0.00000 0.00000 0.00000 0.00000 2.10815 A44 2.24822 -0.00000 -0.00000 -0.00000 -0.00000 2.24822 A45 1.99045 -0.00000 -0.00000 -0.00000 -0.00000 1.99045 A46 2.08372 -0.00000 -0.00000 0.00000 -0.00000 2.08372 A47 2.20894 0.00000 0.00000 -0.00000 0.00000 2.20894 A48 2.11562 0.00000 0.00000 -0.00000 0.00000 2.11562 A49 2.08943 -0.00000 -0.00000 0.00000 -0.00000 2.08943 A50 2.07813 0.00000 0.00000 -0.00000 0.00000 2.07813 A51 2.10696 -0.00000 -0.00000 0.00000 -0.00000 2.10696 A52 2.09791 -0.00000 -0.00000 0.00000 -0.00000 2.09791 A53 2.07814 0.00000 0.00000 -0.00000 0.00000 2.07814 A54 2.08860 0.00000 0.00000 0.00000 0.00000 2.08860 A55 2.10152 -0.00000 -0.00000 0.00000 0.00000 2.10152 A56 2.09302 -0.00000 0.00000 -0.00000 -0.00000 2.09302 A57 2.09247 0.00000 0.00000 -0.00000 0.00000 2.09247 A58 2.09348 -0.00000 -0.00000 0.00000 -0.00000 2.09348 A59 2.09722 -0.00000 0.00000 -0.00000 0.00000 2.09722 A60 2.08824 0.00000 0.00000 -0.00000 0.00000 2.08824 A61 2.09302 -0.00000 -0.00000 -0.00000 -0.00000 2.09302 A62 2.10192 0.00000 0.00000 0.00000 0.00000 2.10192 A63 2.10717 -0.00000 -0.00000 0.00000 -0.00000 2.10717 A64 2.08254 -0.00000 -0.00000 -0.00000 -0.00000 2.08254 A65 2.09345 0.00000 0.00000 -0.00000 0.00000 2.09345 A66 2.10013 -0.00000 -0.00000 -0.00000 -0.00000 2.10013 A67 2.13671 0.00000 0.00000 0.00000 0.00000 2.13671 A68 2.04572 -0.00000 -0.00000 -0.00000 -0.00000 2.04572 A69 2.09382 0.00000 -0.00000 0.00000 0.00000 2.09382 A70 2.08747 -0.00000 -0.00000 -0.00000 -0.00000 2.08747 A71 2.10189 0.00000 0.00000 -0.00000 0.00000 2.10189 A72 2.07048 -0.00000 -0.00000 0.00000 0.00000 2.07048 A73 2.07697 -0.00000 -0.00000 0.00000 -0.00000 2.07697 A74 2.13573 0.00000 0.00000 -0.00000 0.00000 2.13573 A75 2.06327 -0.00000 -0.00000 0.00000 -0.00000 2.06327 A76 2.10042 0.00000 0.00000 -0.00000 0.00000 2.10042 A77 2.11950 -0.00000 0.00000 -0.00000 -0.00000 2.11950 A78 2.08233 0.00000 0.00000 0.00000 0.00000 2.08233 A79 2.11929 -0.00000 0.00000 -0.00000 -0.00000 2.11929 A80 2.08156 -0.00000 -0.00000 0.00000 -0.00000 2.08156 A81 2.08326 0.00000 0.00000 0.00000 0.00000 2.08326 A82 2.05437 -0.00000 -0.00000 -0.00000 -0.00000 2.05437 A83 2.14550 -0.00000 -0.00000 -0.00000 -0.00000 2.14550 A84 3.14155 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 A85 3.14206 0.00000 0.00000 0.00000 0.00000 3.14206 D1 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D2 3.14059 0.00000 0.00000 0.00000 0.00000 3.14060 D3 0.00746 -0.00000 -0.00000 -0.00000 -0.00000 0.00746 D4 -3.10984 -0.00000 0.00000 -0.00000 -0.00000 -3.10984 D5 1.28385 0.00000 0.00000 -0.00000 -0.00000 1.28385 D6 -0.82652 0.00000 -0.00000 -0.00000 -0.00000 -0.82652 D7 -2.93370 -0.00000 -0.00000 -0.00000 -0.00000 -2.93371 D8 0.00847 0.00000 0.00000 0.00000 0.00000 0.00848 D9 3.06138 0.00000 -0.00000 0.00000 0.00000 3.06138 D10 -0.01004 -0.00000 -0.00000 -0.00000 -0.00000 -0.01004 D11 3.13976 -0.00000 -0.00000 -0.00000 -0.00000 3.13976 D12 -3.05385 -0.00000 0.00000 -0.00000 -0.00000 -3.05385 D13 0.09595 0.00000 0.00000 0.00000 0.00000 0.09595 D14 -1.55453 0.00000 0.00001 -0.00001 -0.00000 -1.55453 D15 2.58921 0.00000 0.00001 -0.00001 -0.00000 2.58921 D16 0.54031 0.00000 0.00001 -0.00001 -0.00000 0.54031 D17 1.47963 0.00000 0.00000 -0.00001 -0.00001 1.47962 D18 -0.65982 0.00000 0.00001 -0.00001 -0.00001 -0.65982 D19 -2.70871 0.00000 0.00001 -0.00001 -0.00001 -2.70872 D20 -0.00449 -0.00000 -0.00000 -0.00000 -0.00000 -0.00450 D21 3.12922 -0.00000 -0.00000 -0.00000 -0.00000 3.12921 D22 -0.00123 0.00000 0.00000 -0.00000 -0.00000 -0.00123 D23 -3.13479 -0.00000 -0.00000 -0.00000 -0.00000 -3.13479 D24 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D25 3.13966 -0.00000 -0.00000 0.00000 -0.00000 3.13966 D26 -0.00881 -0.00000 -0.00000 -0.00000 -0.00000 -0.00881 D27 3.13451 -0.00000 -0.00000 -0.00000 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0.00000 -0.00000 0.00494 D101 -3.10352 -0.00000 0.00000 -0.00000 -0.00000 -3.10352 D102 0.03241 -0.00000 0.00000 -0.00000 -0.00000 0.03241 D103 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D104 3.13693 0.00000 -0.00000 0.00000 0.00000 3.13693 D105 -0.02773 -0.00000 -0.00000 -0.00000 -0.00000 -0.02773 D106 3.10241 -0.00000 -0.00000 0.00000 0.00000 3.10241 D107 -3.13141 -0.00000 -0.00000 -0.00000 -0.00000 -3.13142 D108 -0.00128 -0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.13922 -0.00000 -0.00000 -0.00000 -0.00000 3.13922 D110 0.00005 -0.00000 -0.00000 -0.00000 -0.00000 0.00005 D111 0.00334 -0.00000 -0.00000 -0.00000 -0.00000 0.00334 D112 -3.13584 -0.00000 0.00000 -0.00000 -0.00000 -3.13584 D113 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D114 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D115 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 D116 3.14016 0.00000 0.00000 0.00000 0.00000 3.14016 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14042 0.00000 0.00000 -0.00000 0.00000 -3.14042 D120 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13079 0.00000 0.00000 0.00000 0.00000 3.13079 D122 0.00047 -0.00000 -0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 0.00000 -0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 -0.00000 -0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-5.918400D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995444 7.984295 6.706310 2 9 0 -2.014310 10.796742 2.824208 3 9 0 2.463720 9.476351 0.054265 4 8 0 1.049210 8.394200 4.507359 5 7 0 1.083041 11.160022 5.095524 6 7 0 2.108677 10.875560 5.924588 7 7 0 2.700896 12.490006 4.453960 8 7 0 -0.529432 7.361501 6.476599 9 7 0 3.814998 4.264256 11.912592 10 6 0 3.051103 11.699958 5.501715 11 6 0 1.454104 12.114966 4.224481 12 6 0 -0.144473 10.404110 5.144603 13 6 0 -0.084096 9.167664 4.204836 14 6 0 -1.387658 8.322020 4.372600 15 6 0 -1.376632 7.099757 3.447382 16 6 0 -1.519685 7.874238 5.800086 17 6 0 -2.201415 7.296718 8.061955 18 6 0 -0.888167 7.035723 7.764630 19 6 0 3.016097 4.736475 11.211058 20 6 0 0.111766 6.450630 8.664178 21 6 0 -0.089860 6.417297 10.052419 22 6 0 0.857268 5.852847 10.892007 23 6 0 2.034536 5.316036 10.349376 24 6 0 2.251865 5.351061 8.964597 25 6 0 1.295159 5.914819 8.134200 26 6 0 0.062849 9.644524 2.768854 27 6 0 1.203637 9.323509 2.033379 28 6 0 1.350556 9.800490 0.738759 29 6 0 0.394164 10.599684 0.128420 30 6 0 -0.749355 10.926290 0.851615 31 6 0 -0.894025 10.448226 2.145026 32 1 0 4.024355 11.736098 5.972330 33 1 0 0.792845 12.501710 3.462248 34 1 0 0.850013 7.941970 5.352318 35 1 0 -2.242504 8.956745 4.125401 36 1 0 -2.739546 7.104411 8.979625 37 1 0 -0.985688 6.851847 10.484650 38 1 0 0.697481 5.832401 11.965090 39 1 0 3.163838 4.934683 8.549072 40 1 0 1.454576 5.937078 7.061515 41 1 0 1.972595 8.706128 2.481031 42 1 0 0.543372 10.955656 -0.885236 43 1 0 -1.529833 11.547843 0.425530 44 1 0 -0.974921 11.057102 4.874110 45 1 0 -0.276446 10.078953 6.177747 46 1 0 -0.498375 6.482905 3.651082 47 1 0 -2.273733 6.494760 3.601384 48 1 0 -1.346479 7.412752 2.400479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893179 0.000000 3 F 8.733751 5.428514 0.000000 4 O 4.621973 4.241505 4.796034 0.000000 5 N 5.414233 3.858035 5.491385 2.827871 0.000000 6 N 5.917986 5.159225 6.045208 3.047647 1.349147 7 N 7.604130 5.268435 5.338135 4.416621 2.190415 8 N 2.553793 5.229313 7.394452 2.726991 4.351575 9 N 9.344848 12.619547 13.023510 8.918716 10.074106 10 C 7.198468 5.800281 5.913050 3.990533 2.080816 11 C 6.558994 3.965902 5.037094 3.753406 1.344738 12 C 4.052465 3.005775 5.794389 2.422952 1.442429 13 C 4.016676 2.878499 4.879948 1.405044 2.474878 14 C 2.853986 2.985710 5.900306 2.441659 3.831609 15 C 3.744807 3.802983 5.648871 2.946837 5.025148 16 C 1.735287 4.200183 7.172777 2.922451 4.250525 17 C 1.714940 6.302315 9.520367 4.940261 5.874733 18 C 2.541740 6.310407 8.754515 4.026003 5.293357 19 C 8.184114 11.505264 12.134479 7.885885 9.077358 20 C 3.979965 7.583808 9.424292 4.683525 5.988075 21 C 4.700462 8.667762 10.762977 5.996108 6.959882 22 C 6.075073 9.888248 11.539806 6.874521 7.862334 23 C 6.759603 10.151821 11.112234 6.676461 7.915838 24 C 6.290313 9.249869 9.821248 5.529380 7.076716 25 C 4.973014 7.936106 8.907042 4.400204 6.065534 26 C 5.254815 2.375976 3.627872 2.357672 2.958195 27 C 6.423555 3.626433 2.351183 2.647271 3.572682 28 C 7.602496 4.082149 1.346378 4.033709 4.571792 29 C 7.848461 3.620339 2.355936 4.946550 5.045855 30 C 6.926594 2.346916 3.614131 4.796956 4.628506 31 C 5.593946 1.355652 4.073115 3.684536 3.622276 32 H 7.993268 6.874485 6.524226 4.708068 3.122816 33 H 6.729198 3.345763 4.853758 4.246130 2.133525 34 H 4.077085 4.769216 5.746977 0.978850 3.236682 35 H 2.858963 2.265120 6.244412 3.361210 4.105462 36 H 2.451049 7.214461 10.600101 6.001616 6.793114 37 H 4.426897 8.677710 11.295104 6.499821 7.202965 38 H 6.776659 10.749615 12.580371 7.893306 8.701905 39 H 7.115663 9.692834 9.658089 5.724977 7.416978 40 H 4.911206 7.321494 7.914947 3.567279 5.593059 41 H 6.561664 4.514848 2.592999 2.248543 3.694385 42 H 8.887282 4.508544 2.599758 5.991412 6.008535 43 H 7.368520 2.559790 4.514131 5.766997 5.365291 44 H 4.108724 2.313054 6.128127 3.364916 2.072396 45 H 3.472740 3.844688 6.735627 2.717710 2.046491 46 H 4.221842 4.646608 5.538214 2.604089 5.144192 47 H 3.518543 4.379310 6.626870 3.933271 5.938439 48 H 4.646066 3.475189 4.927553 3.337891 5.216116 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428651 6.389652 0.000000 9 N 9.081689 11.159542 7.616891 0.000000 10 C 1.321598 1.358164 5.709014 9.847465 0.000000 11 C 2.203397 1.322046 5.621555 11.238974 2.086615 12 C 2.430500 3.595007 3.343633 9.958962 3.466765 13 C 3.268441 4.342372 2.936232 9.932566 4.233661 14 C 4.599304 5.839092 2.466974 10.019210 5.691043 15 C 5.704439 6.833317 3.156329 10.327288 6.707233 16 C 4.710461 6.397708 1.304289 8.879952 5.968020 17 C 5.996110 8.001282 2.305012 7.760184 7.316577 18 C 5.206839 7.320595 1.376171 6.856121 6.511047 19 C 8.152211 10.289556 6.471216 1.163350 9.004884 20 C 5.574317 7.804075 2.454857 5.389468 6.796788 21 C 6.461321 8.718306 3.724411 4.831537 7.647292 22 C 7.174184 9.428642 4.867730 3.509043 8.249659 23 C 7.105812 9.309448 5.075063 2.592283 8.080080 24 C 6.307317 8.456477 4.238822 3.509303 7.275908 25 C 5.491188 7.665073 2.858261 4.832204 6.594025 26 C 3.957211 4.230325 4.394356 11.253171 4.541256 27 C 4.285962 4.257664 5.157054 11.402373 4.592385 28 C 5.350079 4.781174 6.511976 12.711330 5.402368 29 C 6.050721 5.254011 7.185975 13.809652 6.094442 30 C 5.822884 5.227460 6.663073 13.695300 6.055203 31 C 4.846022 4.735346 5.331353 12.482858 5.328999 32 H 2.100625 2.150666 6.334695 9.547721 1.081667 33 H 3.230928 2.150416 6.103808 12.181846 3.146738 34 H 3.243097 4.991738 1.871849 8.084177 4.357706 35 H 5.084457 6.085153 3.317763 10.924886 6.118966 36 H 6.860036 8.892957 3.349007 7.722100 8.169856 37 H 6.823455 9.041513 4.066005 5.637484 8.039249 38 H 7.994535 10.234962 5.828121 3.490093 9.041183 39 H 6.579917 8.606228 4.881069 3.490952 7.420785 40 H 5.109702 7.161949 2.511452 5.648263 6.180022 41 H 4.072228 4.329042 4.902318 10.586738 4.387566 42 H 6.987868 5.959544 8.262292 14.807525 6.901873 43 H 6.627998 5.917346 7.425745 14.614050 6.839281 44 H 3.262674 3.967540 4.052641 10.891571 4.125049 45 H 2.527347 4.201093 2.745516 9.134498 3.762614 46 H 5.591151 6.853116 2.959129 9.580196 6.575810 47 H 6.617719 7.836887 3.472850 10.541536 7.685001 48 H 6.028971 6.810033 4.157517 11.270944 6.880156 11 12 13 14 15 11 C 0.000000 12 C 2.515771 0.000000 13 C 3.324610 1.554222 0.000000 14 C 4.741729 2.544916 1.562861 0.000000 15 C 5.811134 3.913761 2.553552 1.532997 0.000000 16 C 5.413846 2.953154 2.505731 1.501884 2.481028 17 C 7.162719 4.732636 4.781302 3.914689 4.691839 18 C 6.619486 4.331703 4.226563 3.661955 4.345265 19 C 10.280769 8.883309 8.850638 8.888965 9.227992 20 C 7.321030 5.299347 5.225550 4.916097 5.463667 21 C 8.295307 6.323316 6.462104 6.129649 6.763731 22 C 9.166583 7.399334 7.522794 7.323877 7.871946 23 C 9.169335 7.597780 7.555066 7.514600 7.902864 24 C 8.297924 6.772600 6.532879 6.569563 6.831075 25 C 7.331643 5.582470 5.284245 5.209775 5.523478 26 C 3.187088 2.502826 1.520208 2.534756 3.001390 27 C 3.557513 3.558766 2.529381 3.631769 3.688125 28 C 4.185424 4.691580 3.804258 4.784192 4.697675 29 C 4.494137 5.048809 4.347020 5.135729 5.138163 30 C 4.200525 4.366727 3.844402 4.425719 4.666245 31 C 3.551882 3.092125 2.557076 3.118736 3.625091 32 H 3.131247 4.454038 5.157544 6.595828 7.552594 33 H 1.080664 2.847597 3.526517 4.801369 5.821336 34 H 4.364727 2.663510 1.921354 2.472136 3.048943 35 H 4.863033 2.745063 2.170143 1.093044 2.158205 36 H 8.081075 5.685932 5.840124 4.953267 5.697656 37 H 8.534796 6.468565 6.753662 6.299218 7.052478 38 H 9.998006 8.253997 8.482711 8.257839 8.857736 39 H 8.554633 7.242236 6.880378 7.045076 7.164542 40 H 6.798166 5.117215 4.578735 4.582194 4.735981 41 H 3.863759 3.802596 2.722958 3.875161 3.838174 42 H 5.318143 6.093955 5.431341 6.189488 6.109497 43 H 4.863902 5.049454 4.694524 5.099559 5.379640 44 H 2.727867 1.090508 2.193507 2.811145 4.225814 45 H 3.309895 1.091115 2.181702 2.753209 4.188188 46 H 5.988411 4.210902 2.772400 2.166508 1.092399 47 H 6.772868 4.711506 3.507575 2.172276 1.092945 48 H 5.768975 4.233587 2.815854 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726416 6.610153 5.692775 0.000000 20 C 3.590448 2.535614 1.466761 4.226117 0.000000 21 C 4.716929 3.032160 2.500745 3.716796 1.403202 22 C 5.971900 4.410158 3.771767 2.451250 2.424116 23 C 6.314502 5.205639 4.263852 1.428933 2.797185 24 C 5.532192 4.942879 3.760028 2.451195 2.424733 25 C 4.148585 3.760438 2.481918 3.717147 1.402993 26 C 3.850544 6.217395 5.715597 10.202031 6.705088 27 C 4.868773 7.214291 6.515892 10.419006 7.308428 28 C 6.129091 8.515549 7.875193 11.751056 8.693010 29 C 6.577132 8.977060 8.523960 12.809240 9.494923 30 C 5.864793 8.201907 7.933824 12.641618 9.044844 31 C 4.514015 6.830178 6.574584 11.406406 7.713089 32 H 6.758699 7.926843 7.031269 8.800886 7.105672 33 H 5.676863 7.564049 7.156347 11.193113 8.008715 34 H 2.412581 4.131548 3.108343 7.020823 3.706416 35 H 2.121051 4.272451 4.332267 9.781109 5.694181 36 H 3.491442 1.081058 2.215522 6.611645 2.942264 37 H 4.824478 2.746881 2.727973 4.584403 2.163214 38 H 6.862376 5.077626 4.648240 2.673125 3.409001 39 H 6.175216 5.882383 4.631249 2.673440 3.409764 40 H 3.766964 4.026881 2.681387 4.593311 2.152999 41 H 4.889190 7.110240 6.236235 9.646783 6.839683 42 H 7.644924 10.048578 9.603924 13.824360 10.567538 43 H 6.510094 8.765733 8.639059 13.542076 9.826075 44 H 3.359289 5.080072 4.953192 9.799768 6.063422 45 H 2.559109 3.872541 3.486208 8.044695 4.415628 46 H 2.756283 4.797754 4.168791 8.517909 5.050193 47 H 2.702931 4.532666 4.420978 9.432974 5.596824 48 H 3.435156 5.726840 5.396880 10.189251 6.502775 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411227 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967976 8.999641 8.949172 7.849385 6.649528 27 C 8.626947 9.520544 9.268551 8.057351 6.989103 28 C 10.013244 10.904846 10.627423 9.395434 8.354283 29 C 10.780186 11.772924 11.622208 10.443999 9.319456 30 C 10.267461 11.363562 11.376840 10.291307 9.073639 31 C 8.911899 10.034651 10.110747 9.076578 7.823970 32 H 7.865338 8.297367 8.020917 7.270769 6.783029 33 H 9.012747 9.970599 10.030366 9.139823 8.091143 34 H 5.029805 5.920527 5.767947 4.661175 3.470787 35 H 6.797957 8.064101 8.383657 7.524502 6.151328 36 H 2.940043 4.261536 5.278860 5.290431 4.290538 37 H 1.085433 2.135515 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144949 1.084694 41 H 8.174251 8.951518 8.567813 7.305552 6.341029 42 H 11.858752 12.839028 12.658807 11.460787 10.359800 43 H 11.003318 12.152299 12.248382 11.207899 9.956662 44 H 7.008995 8.164329 8.484999 7.726780 6.498040 45 H 5.334381 6.431914 6.740067 6.042503 4.861857 46 H 6.414695 7.393628 7.255644 6.089198 4.861875 47 H 6.811105 7.960427 8.092340 7.110073 5.798253 48 H 7.818069 8.910435 8.888895 7.764425 6.488267 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726773 2.397722 1.386502 32 H 5.507311 5.412243 6.187571 6.972876 7.047398 33 H 3.029390 3.508758 3.876212 3.858893 3.416977 34 H 3.192586 3.612348 4.998957 5.878806 5.632094 35 H 2.761868 4.048081 5.009125 5.062325 4.101985 36 H 7.271814 8.289960 9.586952 10.019028 9.199575 37 H 8.272363 9.073381 10.446766 11.099630 10.461947 38 H 9.975259 10.539588 11.924879 12.764237 12.310580 39 H 8.075250 8.096817 9.378969 10.520015 10.510152 40 H 5.840291 6.067375 7.410399 8.422124 8.265132 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383488 2.165420 1.084906 44 H 2.739425 3.977589 4.907957 4.960363 4.030938 45 H 3.453173 4.465101 5.683948 6.108620 5.413808 46 H 3.330034 3.685489 4.786077 5.491233 5.257725 47 H 4.009206 4.748954 5.679608 6.002463 5.433546 48 H 2.665092 3.207624 3.966940 4.283531 3.885935 31 32 33 34 35 31 C 0.000000 32 H 6.363751 0.000000 33 H 2.966041 4.162851 0.000000 34 H 4.428286 4.985606 4.936281 0.000000 35 H 2.822198 7.099963 4.713798 3.478327 0.000000 36 H 7.829355 8.731936 8.488232 5.171440 5.219357 37 H 9.082494 8.325712 9.186853 5.558687 6.815441 38 H 10.966877 9.046264 10.806808 6.942787 8.936765 39 H 9.374285 7.323889 9.421109 4.961532 8.060669 40 H 7.073772 6.435738 7.515784 2.703043 5.604244 41 H 3.371248 5.057628 4.094025 3.176227 4.531426 42 H 3.392062 7.729977 4.620946 6.934221 6.071510 43 H 2.137773 7.851842 3.940349 6.552803 4.572825 44 H 2.797352 5.163321 2.684259 3.641856 2.564924 45 H 4.096415 4.613590 3.793030 2.552829 3.055628 46 H 4.260107 7.310219 6.158645 2.615573 3.063796 47 H 4.433336 8.529884 6.745866 3.862380 2.517328 48 H 3.079623 7.765005 5.621526 3.717258 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324846 0.000000 38 H 4.726962 2.462525 0.000000 39 H 6.304208 4.963924 4.307898 0.000000 40 H 4.757360 4.302272 4.962781 2.477741 0.000000 41 H 8.185445 8.731994 9.991576 7.243203 5.377436 42 H 11.087161 12.184154 13.834825 11.494570 9.442842 43 H 9.714939 11.114602 13.068613 11.478518 9.188235 44 H 5.965980 7.011594 8.965290 8.253405 6.074688 45 H 4.771298 5.428319 7.243968 6.627386 4.575216 46 H 5.813992 6.860849 8.424723 6.308653 3.967745 47 H 5.432691 7.011842 8.900473 7.515360 5.117011 48 H 6.732078 8.111634 9.907425 8.018041 5.634605 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465620 5.956977 4.509836 0.000000 45 H 4.539664 7.164248 6.067670 1.773165 0.000000 46 H 3.523837 6.455146 6.092756 4.758799 4.400551 47 H 4.916975 6.925709 6.014406 4.911386 4.844919 48 H 3.563084 5.188414 4.586177 4.420203 4.745667 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327056 0.0737503 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8663757715 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8119693298 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= 0.000013 -0.000001 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 72. 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 3.66D-15 for 72. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 2836 2429. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000202 -0.000003005 -0.000001819 2 9 -0.000000344 -0.000001654 -0.000000869 3 9 0.000002226 0.000002599 0.000001227 4 8 0.000000585 0.000000640 0.000000469 5 7 -0.000002102 0.000000722 0.000000906 6 7 -0.000002165 0.000001384 0.000001265 7 7 -0.000002622 0.000002099 0.000001808 8 7 0.000000402 -0.000000824 -0.000000690 9 7 0.000000136 0.000001961 0.000001242 10 6 -0.000002834 0.000002373 0.000001932 11 6 -0.000002464 0.000001183 0.000001312 12 6 -0.000001365 -0.000000408 -0.000000062 13 6 0.000000161 -0.000000212 -0.000000102 14 6 0.000000794 -0.000001247 -0.000001023 15 6 0.000002262 -0.000001079 -0.000001115 16 6 0.000000381 -0.000001673 -0.000001107 17 6 -0.000000447 -0.000002540 -0.000001627 18 6 0.000000025 -0.000001398 -0.000000824 19 6 0.000000028 0.000001463 0.000000783 20 6 0.000000016 -0.000000673 -0.000000412 21 6 -0.000000706 -0.000001002 -0.000000571 22 6 -0.000000550 -0.000000453 -0.000000148 23 6 0.000000082 0.000000680 0.000000509 24 6 0.000000786 0.000001105 0.000000610 25 6 0.000000799 0.000000340 0.000000096 26 6 0.000000428 0.000000194 -0.000000053 27 6 0.000001288 0.000001271 0.000000518 28 6 0.000001313 0.000001609 0.000000873 29 6 0.000001161 0.000000882 0.000000268 30 6 0.000000500 -0.000000226 -0.000000185 31 6 -0.000000017 -0.000000571 -0.000000332 32 1 -0.000003027 0.000003061 0.000002468 33 1 -0.000002306 0.000000742 0.000000832 34 1 0.000000575 0.000000429 0.000000231 35 1 0.000000341 -0.000001947 -0.000001366 36 1 -0.000000675 -0.000003168 -0.000001868 37 1 -0.000001293 -0.000001887 -0.000000969 38 1 -0.000001242 -0.000000679 -0.000000224 39 1 0.000001363 0.000001939 0.000000990 40 1 0.000001325 0.000000722 0.000000211 41 1 0.000001425 0.000001866 0.000000898 42 1 0.000001360 0.000001145 0.000000481 43 1 0.000000138 -0.000000818 -0.000000534 44 1 -0.000001943 -0.000001076 -0.000000365 45 1 -0.000001669 -0.000000521 -0.000000091 46 1 0.000002729 -0.000000436 -0.000000763 47 1 0.000002736 -0.000001941 -0.000001729 48 1 0.000002607 -0.000000971 -0.000001083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003168 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000329 RMS 0.000000049 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= -6.82D-12 DEPred=-5.92D-12 R= 1.15D+00 Trust test= 1.15D+00 RLast= 2.73D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-3.00951577D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.39759516D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002209 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 0.00000 0.00000 0.00000 0.00000 3.27922 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R4 2.54428 0.00000 0.00000 0.00000 0.00000 2.54429 R5 2.65515 0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.84976 0.00000 0.00000 0.00000 0.00000 1.84976 R7 2.54952 -0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54119 0.00000 0.00000 0.00000 0.00000 2.54119 R9 2.72580 0.00000 0.00000 0.00000 0.00000 2.72580 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49830 0.00000 0.00000 0.00000 0.00000 2.49830 R13 2.46475 -0.00000 0.00000 -0.00000 -0.00000 2.46475 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19841 0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 -0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 -0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70029 -0.00000 0.00000 -0.00000 -0.00000 2.70029 R33 2.65167 -0.00000 0.00000 -0.00000 -0.00000 2.65167 R34 2.65127 0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 -0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65140 -0.00000 0.00000 -0.00000 -0.00000 2.65140 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64971 -0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 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 1.56443 0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85047 0.00000 0.00000 0.00000 0.00000 1.85047 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11243 0.00000 0.00000 0.00000 0.00000 2.11243 A5 2.25108 0.00000 0.00000 -0.00000 -0.00000 2.25108 A6 1.78642 -0.00000 0.00000 -0.00000 -0.00000 1.78642 A7 1.78448 -0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96125 0.00000 0.00000 0.00000 0.00000 1.96125 A9 2.01067 0.00000 0.00000 0.00000 0.00000 2.01067 A10 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A11 2.15103 -0.00000 0.00000 -0.00000 -0.00000 2.15103 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 -0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90267 0.00000 0.00000 -0.00000 -0.00000 1.90267 A17 1.86640 -0.00000 0.00000 0.00000 0.00000 1.86640 A18 1.93475 -0.00000 0.00000 -0.00000 -0.00000 1.93475 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89779 0.00000 0.00000 -0.00000 -0.00000 1.89779 A21 1.91674 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-9.474941D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995441 7.984302 6.706315 2 9 0 -2.014303 10.796736 2.824212 3 9 0 2.463735 9.476358 0.054275 4 8 0 1.049215 8.394196 4.507368 5 7 0 1.083035 11.160037 5.095511 6 7 0 2.108695 10.875575 5.924547 7 7 0 2.700861 12.490046 4.453925 8 7 0 -0.529431 7.361498 6.476604 9 7 0 3.814985 4.264227 11.912593 10 6 0 3.051102 11.699989 5.501661 11 6 0 1.454068 12.114997 4.224472 12 6 0 -0.144468 10.404109 5.144606 13 6 0 -0.084089 9.167662 4.204842 14 6 0 -1.387652 8.322019 4.372605 15 6 0 -1.376625 7.099755 3.447388 16 6 0 -1.519682 7.874238 5.800090 17 6 0 -2.201415 7.296722 8.061960 18 6 0 -0.888168 7.035722 7.764635 19 6 0 3.016086 4.736451 11.211060 20 6 0 0.111762 6.450624 8.664183 21 6 0 -0.089859 6.417299 10.052425 22 6 0 0.857267 5.852844 10.892012 23 6 0 2.034527 5.316018 10.349379 24 6 0 2.251852 5.351034 8.964599 25 6 0 1.295148 5.914798 8.134203 26 6 0 0.062858 9.644520 2.768859 27 6 0 1.203648 9.323509 2.033387 28 6 0 1.350568 9.800493 0.738768 29 6 0 0.394176 10.599685 0.128427 30 6 0 -0.749346 10.926287 0.851620 31 6 0 -0.894017 10.448220 2.145030 32 1 0 4.024365 11.736134 5.972253 33 1 0 0.792786 12.501744 3.462260 34 1 0 0.850016 7.941966 5.352326 35 1 0 -2.242497 8.956744 4.125403 36 1 0 -2.739547 7.104416 8.979631 37 1 0 -0.985681 6.851860 10.484657 38 1 0 0.697484 5.832404 11.965095 39 1 0 3.163819 4.934646 8.549074 40 1 0 1.454561 5.937051 7.061517 41 1 0 1.972607 8.706130 2.481040 42 1 0 0.543385 10.955658 -0.885228 43 1 0 -1.529824 11.547838 0.425535 44 1 0 -0.974927 11.057090 4.874120 45 1 0 -0.276427 10.078954 6.177753 46 1 0 -0.498368 6.482904 3.651089 47 1 0 -2.273727 6.494758 3.601389 48 1 0 -1.346471 7.412749 2.400485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893173 0.000000 3 F 8.733754 5.428514 0.000000 4 O 4.621972 4.241504 4.796037 0.000000 5 N 5.414236 3.858017 5.491372 2.827885 0.000000 6 N 5.918009 5.159206 6.045159 3.047644 1.349147 7 N 7.604134 5.268400 5.338114 4.416648 2.190415 8 N 2.553793 5.229309 7.394456 2.726992 4.351594 9 N 9.344848 12.619546 13.023512 8.918715 10.074143 10 C 7.198486 5.800253 5.912998 3.990544 2.080815 11 C 6.558987 3.965871 5.037101 3.753437 1.344738 12 C 4.052462 3.005772 5.794386 2.422954 1.442429 13 C 4.016675 2.878497 4.879949 1.405044 2.474880 14 C 2.853987 2.985705 5.900309 2.441658 3.831610 15 C 3.744809 3.802979 5.648877 2.946835 5.025150 16 C 1.735287 4.200178 7.172781 2.922451 4.250535 17 C 1.714939 6.302310 9.520371 4.940261 5.874746 18 C 2.541740 6.310403 8.754519 4.026003 5.293378 19 C 8.184113 11.505263 12.134482 7.885884 9.077394 20 C 3.979965 7.583805 9.424296 4.683525 5.988102 21 C 4.700463 8.667757 10.762977 5.996105 6.959902 22 C 6.075074 9.888244 11.539806 6.874518 7.862360 23 C 6.759603 10.151820 11.112237 6.676460 7.915872 24 C 6.290312 9.249870 9.821255 5.529383 7.076757 25 C 4.973013 7.936106 8.907049 4.400208 6.065573 26 C 5.254814 2.375976 3.627872 2.357673 2.958186 27 C 6.423557 3.626432 2.351183 2.647273 3.572673 28 C 7.602497 4.082148 1.346378 4.033711 4.571777 29 C 7.848461 3.620339 2.355936 4.946552 5.045834 30 C 6.926592 2.346916 3.614131 4.796957 4.628485 31 C 5.593943 1.355652 4.073115 3.684536 3.622258 32 H 7.993295 6.874455 6.524156 4.708073 3.122816 33 H 6.729178 3.345730 4.853802 4.246169 2.133525 34 H 4.077085 4.769214 5.746981 0.978850 3.236702 35 H 2.858964 2.265114 6.244414 3.361210 4.105457 36 H 2.451050 7.214456 10.600104 6.001615 6.793128 37 H 4.426898 8.677703 11.295102 6.499815 7.202977 38 H 6.776660 10.749611 12.580369 7.893301 8.701926 39 H 7.115662 9.692837 9.658098 5.724982 7.417025 40 H 4.911204 7.321496 7.914958 3.567288 5.593102 41 H 6.561668 4.514848 2.592999 2.248546 3.694382 42 H 8.887282 4.508544 2.599758 5.991414 6.008513 43 H 7.368515 2.559789 4.514131 5.766997 5.365268 44 H 4.108703 2.313052 6.128133 3.364917 2.072395 45 H 3.472749 3.844693 6.735621 2.717705 2.046491 46 H 4.221845 4.646604 5.538221 2.604086 5.144197 47 H 3.518548 4.379305 6.626877 3.933269 5.938441 48 H 4.646068 3.475185 4.927560 3.337890 5.216113 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428681 6.389682 0.000000 9 N 9.081742 11.159619 7.616890 0.000000 10 C 1.321598 1.358164 5.709049 9.847544 0.000000 11 C 2.203397 1.322046 5.621576 11.239026 2.086615 12 C 2.430501 3.595007 3.343636 9.958969 3.466766 13 C 3.268433 4.342376 2.936233 9.932566 4.233657 14 C 4.599306 5.839093 2.466974 10.019208 5.691045 15 C 5.704436 6.833319 3.156327 10.327281 6.707232 16 C 4.710481 6.397721 1.304289 8.879952 5.968040 17 C 5.996147 8.001303 2.305012 7.760185 7.316613 18 C 5.206879 7.320628 1.376171 6.856120 6.511090 19 C 8.152265 10.289629 6.471215 1.163350 9.004961 20 C 5.574365 7.804123 2.454857 5.389467 6.796845 21 C 6.461365 8.718347 3.724410 4.831537 7.647346 22 C 7.174233 9.428694 4.867730 3.509044 8.249722 23 C 7.105865 9.309515 5.075062 2.592283 8.080154 24 C 6.307374 8.456553 4.238822 3.509302 7.275986 25 C 5.491243 7.665140 2.858262 4.832204 6.594095 26 C 3.957185 4.230311 4.394356 11.253172 4.541230 27 C 4.285924 4.257653 5.157057 11.402374 4.592349 28 C 5.350033 4.781148 6.511978 12.711331 5.402319 29 C 6.050677 5.253969 7.185976 13.809653 6.094388 30 C 5.822848 5.227416 6.663072 13.695301 6.055155 31 C 4.845994 4.735314 5.331352 12.482858 5.328964 32 H 2.100625 2.150666 6.334735 9.547820 1.081667 33 H 3.230928 2.150416 6.103823 12.181892 3.146738 34 H 3.243112 4.991772 1.871849 8.084175 4.357731 35 H 5.084458 6.085141 3.317763 10.924886 6.118960 36 H 6.860075 8.892978 3.349006 7.722100 8.169895 37 H 6.823493 9.041541 4.066003 5.637485 8.039293 38 H 7.994581 10.235009 5.828120 3.490093 9.041242 39 H 6.579975 8.606315 4.881069 3.490951 7.420870 40 H 5.109757 7.162021 2.511453 5.648263 6.180093 41 H 4.072193 4.329047 4.902323 10.586739 4.387539 42 H 6.987821 5.959497 8.262294 14.807526 6.901813 43 H 6.627963 5.917295 7.425743 14.614050 6.839232 44 H 3.262678 3.967537 4.052632 10.891572 4.125050 45 H 2.527355 4.201094 2.745522 9.134499 3.762619 46 H 5.591149 6.853129 2.959126 9.580187 6.575815 47 H 6.617722 7.836889 3.472847 10.541527 7.685003 48 H 6.028960 6.810027 4.157515 11.270937 6.880144 11 12 13 14 15 11 C 0.000000 12 C 2.515770 0.000000 13 C 3.324620 1.554222 0.000000 14 C 4.741729 2.544915 1.562861 0.000000 15 C 5.811139 3.913760 2.553551 1.532996 0.000000 16 C 5.413852 2.953154 2.505731 1.501884 2.481028 17 C 7.162726 4.732636 4.781302 3.914689 4.691839 18 C 6.619506 4.331706 4.226564 3.661955 4.345264 19 C 10.280819 8.883317 8.850639 8.888964 9.227986 20 C 7.321061 5.299351 5.225550 4.916097 5.463664 21 C 8.295330 6.323316 6.462101 6.129648 6.763729 22 C 9.166614 7.399336 7.522793 7.323876 7.871943 23 C 9.169380 7.597787 7.555067 7.514599 7.902858 24 C 8.297979 6.772611 6.532882 6.569563 6.831068 25 C 7.331692 5.582482 5.284250 5.209774 5.523471 26 C 3.187088 2.502825 1.520208 2.534756 3.001390 27 C 3.557523 3.558764 2.529382 3.631771 3.688128 28 C 4.185424 4.691577 3.804259 4.784193 4.697679 29 C 4.494121 5.048806 4.347020 5.135729 5.138165 30 C 4.200499 4.366723 3.844402 4.425718 4.666244 31 C 3.551862 3.092123 2.557076 3.118733 3.625088 32 H 3.131246 4.454038 5.157537 6.595831 7.552592 33 H 1.080664 2.847596 3.526534 4.801368 5.821344 34 H 4.364759 2.663513 1.921355 2.472136 3.048941 35 H 4.863020 2.745062 2.170144 1.093044 2.158205 36 H 8.081080 5.685932 5.840124 4.953268 5.697656 37 H 8.534805 6.468559 6.753657 6.299217 7.052478 38 H 9.998032 8.253996 8.482708 8.257838 8.857734 39 H 8.554699 7.242251 6.880384 7.045075 7.164533 40 H 6.798223 5.117231 4.578742 4.582194 4.735972 41 H 3.863782 3.802595 2.722959 3.875165 3.838180 42 H 5.318124 6.093952 5.431341 6.189488 6.109500 43 H 4.863867 5.049451 4.694523 5.099557 5.379638 44 H 2.727860 1.090508 2.193505 2.811134 4.225805 45 H 3.309892 1.091115 2.181703 2.753217 4.188193 46 H 5.988426 4.210901 2.772398 2.166508 1.092399 47 H 6.772870 4.711506 3.507575 2.172276 1.092945 48 H 5.768976 4.233586 2.815854 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726415 6.610153 5.692775 0.000000 20 C 3.590448 2.535615 1.466761 4.226117 0.000000 21 C 4.716928 3.032161 2.500745 3.716796 1.403202 22 C 5.971900 4.410160 3.771767 2.451249 2.424116 23 C 6.314501 5.205639 4.263852 1.428932 2.797185 24 C 5.532191 4.942878 3.760028 2.451194 2.424733 25 C 4.148585 3.760437 2.481918 3.717147 1.402993 26 C 3.850544 6.217395 5.715597 10.202031 6.705088 27 C 4.868775 7.214293 6.515894 10.419007 7.308430 28 C 6.129093 8.515550 7.875196 11.751058 8.693012 29 C 6.577133 8.977060 8.523961 12.809241 9.494925 30 C 5.864791 8.201905 7.933823 12.641619 9.044844 31 C 4.514012 6.830175 6.574583 11.406406 7.713088 32 H 6.758723 7.926890 7.031322 8.800982 7.105742 33 H 5.676862 7.564042 7.156356 11.193156 8.008736 34 H 2.412582 4.131548 3.108343 7.020822 3.706415 35 H 2.121051 4.272452 4.332268 9.781109 5.694181 36 H 3.491443 1.081058 2.215522 6.611644 2.942263 37 H 4.824477 2.746884 2.727972 4.584403 2.163214 38 H 6.862375 5.077628 4.648240 2.673125 3.409001 39 H 6.175216 5.882382 4.631249 2.673439 3.409764 40 H 3.766963 4.026879 2.681386 4.593311 2.152999 41 H 4.889195 7.110244 6.236239 9.646784 6.839687 42 H 7.644925 10.048578 9.603925 13.824361 10.567539 43 H 6.510091 8.765729 8.639057 13.542076 9.826073 44 H 3.359274 5.080056 4.953182 9.799769 6.063415 45 H 2.559118 3.872548 3.486213 8.044697 4.415632 46 H 2.756283 4.797755 4.168790 8.517901 5.050189 47 H 2.702931 4.532667 4.420976 9.432966 5.596819 48 H 3.435155 5.726840 5.396879 10.189244 6.502772 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411227 1.403059 0.000000 24 C 2.793545 2.431378 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967974 8.999639 8.949173 7.849389 6.649532 27 C 8.626945 9.520543 9.268553 8.057356 6.989109 28 C 10.013243 10.904845 10.627425 9.395440 8.354289 29 C 10.780184 11.772923 11.622209 10.444004 9.319461 30 C 10.267458 11.363560 11.376840 10.291310 9.073642 31 C 8.911896 10.034648 10.110748 9.076580 7.823973 32 H 7.865408 8.297448 8.021009 7.270862 6.783112 33 H 9.012758 9.970619 10.030403 9.139872 8.091185 34 H 5.029801 5.920523 5.767946 4.661178 3.470790 35 H 6.797957 8.064101 8.383657 7.524502 6.151329 36 H 2.940045 4.261538 5.278860 5.290428 4.290536 37 H 1.085433 2.135515 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878755 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144950 1.084695 41 H 8.174251 8.951518 8.567816 7.305558 6.341036 42 H 11.858750 12.839027 12.658809 11.460792 10.359805 43 H 11.003314 12.152296 12.248382 11.207902 9.956664 44 H 7.008983 8.164321 8.484998 7.726784 6.498042 45 H 5.334379 6.431913 6.740069 6.042510 4.861865 46 H 6.414692 7.393624 7.255637 6.089189 4.861867 47 H 6.811104 7.960424 8.092333 7.110062 5.798243 48 H 7.818067 8.910432 8.888889 7.764418 6.488261 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507278 5.412196 6.187508 6.972810 7.047343 33 H 3.029411 3.508798 3.876247 3.858907 3.416969 34 H 3.192587 3.612351 4.998959 5.878808 5.632095 35 H 2.761867 4.048082 5.009125 5.062323 4.101982 36 H 7.271814 8.289962 9.586954 10.019028 9.199573 37 H 8.272359 9.073378 10.446762 11.099626 10.461941 38 H 9.975256 10.539585 11.924876 12.764234 12.310576 39 H 8.075256 8.096824 9.378977 10.520023 10.510158 40 H 5.840297 6.067384 7.410408 8.422132 8.265138 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413271 3.873590 3.383488 2.165421 1.084906 44 H 2.739429 3.977595 4.907963 4.960369 4.030943 45 H 3.453173 4.465097 5.683943 6.108618 5.413808 46 H 3.330033 3.685493 4.786082 5.491236 5.257725 47 H 4.009206 4.748958 5.679612 6.002466 5.433545 48 H 2.665091 3.207628 3.966944 4.283534 3.885935 31 32 33 34 35 31 C 0.000000 32 H 6.363712 0.000000 33 H 2.966034 4.162850 0.000000 34 H 4.428286 4.985630 4.936315 0.000000 35 H 2.822194 7.099959 4.713780 3.478327 0.000000 36 H 7.829353 8.731989 8.488221 5.171440 5.219358 37 H 9.082488 8.325772 9.186849 5.558681 6.815441 38 H 10.966873 9.046343 10.806821 6.942783 8.936765 39 H 9.374290 7.323987 9.421170 4.961537 8.060670 40 H 7.073776 6.435817 7.515836 2.703052 5.604244 41 H 3.371248 5.057588 4.094076 3.176231 4.531429 42 H 3.392062 7.729903 4.620956 6.934223 6.071509 43 H 2.137773 7.851786 3.940324 6.552803 4.572821 44 H 2.797356 5.163324 2.684247 3.641854 2.564910 45 H 4.096417 4.613597 3.793024 2.552826 3.055639 46 H 4.260104 7.310221 6.158666 2.615571 3.063796 47 H 4.433333 8.529887 6.745868 3.862378 2.517328 48 H 3.079620 7.764989 5.621535 3.717257 2.482363 36 37 38 39 40 36 H 0.000000 37 H 2.324852 0.000000 38 H 4.726964 2.462525 0.000000 39 H 6.304206 4.963924 4.307898 0.000000 40 H 4.757356 4.302272 4.962781 2.477742 0.000000 41 H 8.185448 8.731991 9.991574 7.243212 5.377448 42 H 11.087161 12.184149 13.834822 11.494578 9.442850 43 H 9.714935 11.114595 13.068609 11.478522 9.188239 44 H 5.965965 7.011576 8.965279 8.253413 6.074695 45 H 4.771305 5.428314 7.243964 6.627394 4.575228 46 H 5.813992 6.860849 8.424720 6.308642 3.967733 47 H 5.432693 7.011844 8.900471 7.515347 5.116997 48 H 6.732079 8.111634 9.907422 8.018033 5.634597 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523287 0.000000 44 H 4.465625 5.956983 4.509839 0.000000 45 H 4.539657 7.164245 6.067671 1.773165 0.000000 46 H 3.523843 6.455150 6.092755 4.758791 4.400553 47 H 4.916981 6.925712 6.014404 4.911374 4.844927 48 H 3.563089 5.188417 4.586176 4.420197 4.745672 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327058 0.0737501 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8660325905 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8116261181 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= 0.000003 0.000002 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 377. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2391 71. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 377. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 3027 2457. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000241 -0.000002995 -0.000001971 2 9 -0.000000634 -0.000001551 -0.000000950 3 9 0.000002015 0.000002647 0.000001350 4 8 0.000000596 0.000000800 0.000000402 5 7 -0.000001883 0.000000614 0.000000794 6 7 -0.000002491 0.000001599 0.000001194 7 7 -0.000002847 0.000002298 0.000001940 8 7 0.000000461 -0.000000877 -0.000000623 9 7 0.000000159 0.000001968 0.000001260 10 6 -0.000002591 0.000002114 0.000002041 11 6 -0.000002524 0.000001017 0.000001038 12 6 -0.000001340 -0.000000249 0.000000122 13 6 0.000000096 -0.000000127 -0.000000124 14 6 0.000000677 -0.000001284 -0.000000933 15 6 0.000002333 -0.000001243 -0.000001194 16 6 0.000000397 -0.000001590 -0.000001056 17 6 -0.000000304 -0.000002588 -0.000001479 18 6 0.000000049 -0.000001372 -0.000001023 19 6 0.000000044 0.000001411 0.000000838 20 6 0.000000027 -0.000000687 -0.000000462 21 6 -0.000000671 -0.000001095 -0.000000465 22 6 -0.000000758 -0.000000333 -0.000000110 23 6 0.000000158 0.000000683 0.000000396 24 6 0.000000809 0.000001091 0.000000550 25 6 0.000000783 0.000000418 0.000000131 26 6 0.000000591 0.000000157 0.000000047 27 6 0.000001006 0.000001282 0.000000717 28 6 0.000001665 0.000001540 0.000000616 29 6 0.000001049 0.000000858 0.000000409 30 6 0.000000365 -0.000000202 -0.000000226 31 6 0.000000395 -0.000000561 -0.000000380 32 1 -0.000002961 0.000003061 0.000002509 33 1 -0.000002291 0.000000672 0.000000830 34 1 0.000000536 0.000000506 0.000000107 35 1 0.000000370 -0.000002039 -0.000001290 36 1 -0.000000738 -0.000003134 -0.000001867 37 1 -0.000001311 -0.000001887 -0.000000970 38 1 -0.000001243 -0.000000684 -0.000000214 39 1 0.000001381 0.000001942 0.000000968 40 1 0.000001334 0.000000705 0.000000222 41 1 0.000001484 0.000001823 0.000000913 42 1 0.000001377 0.000001142 0.000000465 43 1 0.000000174 -0.000000815 -0.000000565 44 1 -0.000001764 -0.000001031 -0.000000287 45 1 -0.000001725 -0.000000696 -0.000000131 46 1 0.000002679 -0.000000428 -0.000000767 47 1 0.000002723 -0.000001917 -0.000001709 48 1 0.000002586 -0.000000962 -0.000001063 ------------------------------------------------------------------- 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 0.000000194 RMS 0.000000044 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= 5.37D-11 DEPred=-9.47D-12 R=-5.66D+00 Trust test=-5.66D+00 RLast= 7.79D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-2.36920449D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.39759551D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001845 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 -0.00000 0.00000 -0.00000 -0.00000 3.27922 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R4 2.54429 -0.00000 0.00000 -0.00000 -0.00000 2.54428 R5 2.65515 -0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.84976 -0.00000 0.00000 -0.00000 -0.00000 1.84976 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54119 -0.00000 0.00000 -0.00000 -0.00000 2.54119 R9 2.72580 -0.00000 0.00000 -0.00000 -0.00000 2.72580 R10 2.49746 -0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49830 0.00000 0.00000 0.00000 0.00000 2.49830 R13 2.46475 -0.00000 0.00000 0.00000 0.00000 2.46475 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 -0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 -0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70029 -0.00000 0.00000 -0.00000 -0.00000 2.70029 R33 2.65167 0.00000 0.00000 0.00000 0.00000 2.65167 R34 2.65127 0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65140 0.00000 0.00000 0.00000 0.00000 2.65140 R38 2.05055 0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64971 0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 -0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 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 1.56443 -0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85047 -0.00000 0.00000 -0.00000 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2.09348 A59 2.09722 0.00000 0.00000 -0.00000 -0.00000 2.09722 A60 2.08824 -0.00000 0.00000 -0.00000 -0.00000 2.08824 A61 2.09302 0.00000 0.00000 0.00000 0.00000 2.09302 A62 2.10192 -0.00000 0.00000 -0.00000 -0.00000 2.10192 A63 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A64 2.08254 -0.00000 0.00000 0.00000 0.00000 2.08254 A65 2.09345 -0.00000 0.00000 -0.00000 -0.00000 2.09345 A66 2.10013 -0.00000 0.00000 -0.00000 -0.00000 2.10013 A67 2.13671 0.00000 0.00000 0.00000 0.00000 2.13671 A68 2.04572 -0.00000 0.00000 -0.00000 -0.00000 2.04572 A69 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08747 -0.00000 0.00000 0.00000 0.00000 2.08747 A71 2.10189 -0.00000 0.00000 -0.00000 -0.00000 2.10189 A72 2.07048 0.00000 0.00000 0.00000 0.00000 2.07048 A73 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A74 2.13573 -0.00000 0.00000 -0.00000 -0.00000 2.13573 A75 2.06327 0.00000 0.00000 0.00000 0.00000 2.06327 A76 2.10042 -0.00000 0.00000 -0.00000 -0.00000 2.10042 A77 2.11950 -0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.03241 D103 0.00100 -0.00000 0.00000 0.00000 0.00000 0.00100 D104 3.13693 0.00000 0.00000 0.00000 0.00000 3.13693 D105 -0.02773 -0.00000 0.00000 0.00000 0.00000 -0.02773 D106 3.10240 0.00000 0.00000 0.00000 0.00000 3.10241 D107 -3.13141 -0.00000 0.00000 -0.00000 -0.00000 -3.13142 D108 -0.00128 0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.13922 0.00000 0.00000 0.00000 0.00000 3.13922 D110 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D111 0.00334 -0.00000 0.00000 0.00000 0.00000 0.00334 D112 -3.13584 -0.00000 0.00000 -0.00000 -0.00000 -3.13584 D113 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D114 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D115 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 D116 3.14016 0.00000 0.00000 0.00000 0.00000 3.14016 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D120 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13079 0.00000 0.00000 0.00000 0.00000 3.13079 D122 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-7.320805D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995444 7.984295 6.706312 2 9 0 -2.014307 10.796743 2.824209 3 9 0 2.463722 9.476346 0.054267 4 8 0 1.049211 8.394200 4.507364 5 7 0 1.083041 11.160028 5.095519 6 7 0 2.108682 10.875568 5.924579 7 7 0 2.700890 12.490016 4.453948 8 7 0 -0.529431 7.361503 6.476602 9 7 0 3.814996 4.264249 11.912592 10 6 0 3.051104 11.699969 5.501701 11 6 0 1.454098 12.114973 4.224475 12 6 0 -0.144471 10.404113 5.144604 13 6 0 -0.084094 9.167665 4.204838 14 6 0 -1.387657 8.322023 4.372603 15 6 0 -1.376633 7.099759 3.447385 16 6 0 -1.519684 7.874240 5.800088 17 6 0 -2.201416 7.296715 8.061956 18 6 0 -0.888168 7.035722 7.764631 19 6 0 3.016095 4.736469 11.211058 20 6 0 0.111764 6.450628 8.664180 21 6 0 -0.089863 6.417290 10.052420 22 6 0 0.857265 5.852839 10.892007 23 6 0 2.034534 5.316031 10.349377 24 6 0 2.251865 5.351060 8.964597 25 6 0 1.295159 5.914820 8.134201 26 6 0 0.062852 9.644523 2.768856 27 6 0 1.203640 9.323506 2.033381 28 6 0 1.350558 9.800487 0.738761 29 6 0 0.394167 10.599680 0.128421 30 6 0 -0.749352 10.926288 0.851616 31 6 0 -0.894022 10.448225 2.145027 32 1 0 4.024358 11.736111 5.972312 33 1 0 0.792835 12.501715 3.462245 34 1 0 0.850012 7.941971 5.352323 35 1 0 -2.242503 8.956748 4.125404 36 1 0 -2.739549 7.104406 8.979625 37 1 0 -0.985692 6.851837 10.484652 38 1 0 0.697477 5.832389 11.965090 39 1 0 3.163839 4.934685 8.549073 40 1 0 1.454577 5.937082 7.061516 41 1 0 1.972597 8.706125 2.481034 42 1 0 0.543375 10.955651 -0.885236 43 1 0 -1.529830 11.547840 0.425531 44 1 0 -0.974922 11.057101 4.874114 45 1 0 -0.276438 10.078956 6.177749 46 1 0 -0.498376 6.482907 3.651084 47 1 0 -2.273734 6.494763 3.601388 48 1 0 -1.346481 7.412754 2.400482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893181 0.000000 3 F 8.733752 5.428514 0.000000 4 O 4.621973 4.241504 4.796035 0.000000 5 N 5.414238 3.858029 5.491383 2.827874 0.000000 6 N 5.917996 5.159219 6.045200 3.047649 1.349147 7 N 7.604136 5.268425 5.338132 4.416628 2.190415 8 N 2.553793 5.229311 7.394451 2.726990 4.351580 9 N 9.344848 12.619546 13.023508 8.918714 10.074117 10 C 7.198477 5.800273 5.913041 3.990537 2.080815 11 C 6.558997 3.965893 5.037095 3.753413 1.344738 12 C 4.052469 3.005773 5.794390 2.422952 1.442429 13 C 4.016677 2.878498 4.879948 1.405044 2.474879 14 C 2.853986 2.985708 5.900306 2.441658 3.831609 15 C 3.744804 3.802981 5.648870 2.946838 5.025149 16 C 1.735287 4.200182 7.172777 2.922451 4.250529 17 C 1.714940 6.302317 9.520367 4.940261 5.874742 18 C 2.541740 6.310407 8.754515 4.026002 5.293366 19 C 8.184114 11.505264 12.134477 7.885883 9.077369 20 C 3.979966 7.583808 9.424292 4.683524 5.988085 21 C 4.700463 8.667763 10.762978 5.996108 6.959895 22 C 6.075074 9.888249 11.539806 6.874521 7.862347 23 C 6.759604 10.151821 11.112233 6.676459 7.915849 24 C 6.290313 9.249868 9.821245 5.529377 7.076724 25 C 4.973014 7.936104 8.907039 4.400201 6.065542 26 C 5.254816 2.375976 3.627872 2.357673 2.958193 27 C 6.423556 3.626432 2.351183 2.647272 3.572680 28 C 7.602497 4.082148 1.346378 4.033710 4.571789 29 C 7.848462 3.620339 2.355936 4.946551 5.045850 30 C 6.926595 2.346916 3.614131 4.796956 4.628500 31 C 5.593947 1.355652 4.073115 3.684536 3.622271 32 H 7.993278 6.874477 6.524215 4.708071 3.122816 33 H 6.729199 3.345753 4.853765 4.246137 2.133525 34 H 4.077084 4.769214 5.746979 0.978850 3.236687 35 H 2.858964 2.265118 6.244413 3.361210 4.105460 36 H 2.451049 7.214463 10.600101 6.001616 6.793125 37 H 4.426897 8.677713 11.295107 6.499822 7.202980 38 H 6.776659 10.749617 12.580372 7.893306 8.701919 39 H 7.115663 9.692831 9.658084 5.724973 7.416984 40 H 4.911206 7.321491 7.914942 3.567275 5.593063 41 H 6.561665 4.514848 2.592999 2.248545 3.694385 42 H 8.887282 4.508544 2.599758 5.991413 6.008530 43 H 7.368520 2.559790 4.514131 5.766997 5.365285 44 H 4.108723 2.313053 6.128130 3.364916 2.072396 45 H 3.472748 3.844689 6.735626 2.717707 2.046490 46 H 4.221840 4.646606 5.538212 2.604089 5.144194 47 H 3.518539 4.379308 6.626870 3.933271 5.938440 48 H 4.646064 3.475186 4.927554 3.337893 5.216116 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428659 6.389659 0.000000 9 N 9.081704 11.159562 7.616890 0.000000 10 C 1.321598 1.358164 5.709023 9.847486 0.000000 11 C 2.203397 1.322046 5.621560 11.238988 2.086615 12 C 2.430500 3.595007 3.343634 9.958964 3.466765 13 C 3.268441 4.342373 2.936231 9.932565 4.233661 14 C 4.599305 5.839093 2.466974 10.019210 5.691044 15 C 5.704441 6.833318 3.156330 10.327287 6.707235 16 C 4.710468 6.397712 1.304289 8.879952 5.968026 17 C 5.996125 8.001293 2.305012 7.760184 7.316592 18 C 5.206853 7.320606 1.376171 6.856121 6.511061 19 C 8.152227 10.289576 6.471216 1.163350 9.004905 20 C 5.574333 7.804090 2.454857 5.389467 6.796805 21 C 6.461340 8.718324 3.724411 4.831537 7.647314 22 C 7.174204 9.428662 4.867731 3.509043 8.249682 23 C 7.105828 9.309466 5.075063 2.592283 8.080101 24 C 6.307329 8.456492 4.238822 3.509303 7.275924 25 C 5.491200 7.665086 2.858261 4.832204 6.594039 26 C 3.957206 4.230321 4.394355 11.253170 4.541250 27 C 4.285956 4.257662 5.157053 11.402371 4.592379 28 C 5.350071 4.781169 6.511975 12.711328 5.402359 29 C 6.050712 5.254001 7.185974 13.809650 6.094431 30 C 5.822876 5.227449 6.663072 13.695299 6.055192 31 C 4.846015 4.735337 5.331352 12.482857 5.328991 32 H 2.100625 2.150666 6.334705 9.547747 1.081667 33 H 3.230928 2.150416 6.103812 12.181858 3.146738 34 H 3.243103 4.991747 1.871847 8.084176 4.357714 35 H 5.084457 6.085150 3.317763 10.924886 6.118964 36 H 6.860052 8.892970 3.349007 7.722101 8.169872 37 H 6.823476 9.041533 4.066005 5.637484 8.039272 38 H 7.994556 10.234984 5.828121 3.490093 9.041208 39 H 6.579925 8.606241 4.881068 3.490952 7.420798 40 H 5.109709 7.161958 2.511452 5.648263 6.180031 41 H 4.072223 4.329044 4.902318 10.586736 4.387563 42 H 6.987859 5.959533 8.262291 14.807523 6.901860 43 H 6.627989 5.917333 7.425744 14.614049 6.839269 44 H 3.262674 3.967540 4.052638 10.891571 4.125049 45 H 2.527347 4.201093 2.745518 9.134499 3.762614 46 H 5.591154 6.853119 2.959129 9.580195 6.575813 47 H 6.617722 7.836887 3.472850 10.541534 7.685002 48 H 6.028971 6.810032 4.157517 11.270943 6.880155 11 12 13 14 15 11 C 0.000000 12 C 2.515771 0.000000 13 C 3.324612 1.554222 0.000000 14 C 4.741728 2.544916 1.562860 0.000000 15 C 5.811134 3.913761 2.553552 1.532997 0.000000 16 C 5.413848 2.953155 2.505731 1.501884 2.481028 17 C 7.162727 4.732641 4.781304 3.914689 4.691837 18 C 6.619495 4.331707 4.226564 3.661955 4.345264 19 C 10.280783 8.883312 8.850637 8.888965 9.227991 20 C 7.321041 5.299350 5.225550 4.916097 5.463666 21 C 8.295321 6.323322 6.462106 6.129649 6.763729 22 C 9.166598 7.399339 7.522796 7.323877 7.871945 23 C 9.169348 7.597783 7.555066 7.514600 7.902863 24 C 8.297934 6.772601 6.532877 6.569563 6.831075 25 C 7.331652 5.582471 5.284244 5.209775 5.523477 26 C 3.187086 2.502826 1.520208 2.534756 3.001389 27 C 3.557514 3.558766 2.529382 3.631769 3.688124 28 C 4.185423 4.691580 3.804258 4.784191 4.697674 29 C 4.494132 5.048808 4.347020 5.135728 5.138161 30 C 4.200517 4.366726 3.844402 4.425718 4.666243 31 C 3.551876 3.092124 2.557076 3.118734 3.625089 32 H 3.131247 4.454038 5.157543 6.595830 7.552596 33 H 1.080664 2.847597 3.526519 4.801367 5.821335 34 H 4.364734 2.663510 1.921354 2.472136 3.048944 35 H 4.863029 2.745063 2.170144 1.093044 2.158205 36 H 8.081084 5.685938 5.840126 4.953267 5.697653 37 H 8.534810 6.468572 6.753665 6.299219 7.052477 38 H 9.998023 8.254003 8.482713 8.257840 8.857735 39 H 8.554642 7.242235 6.880375 7.045075 7.164541 40 H 6.798172 5.117213 4.578732 4.582193 4.735981 41 H 3.863764 3.802597 2.722958 3.875162 3.838175 42 H 5.318138 6.093955 5.431341 6.189487 6.109495 43 H 4.863891 5.049453 4.694523 5.099558 5.379637 44 H 2.727867 1.090508 2.193506 2.811142 4.225812 45 H 3.309895 1.091115 2.181702 2.753212 4.188190 46 H 5.988413 4.210903 2.772400 2.166508 1.092399 47 H 6.772868 4.711507 3.507575 2.172276 1.092945 48 H 5.768974 4.233587 2.815855 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726415 6.610153 5.692775 0.000000 20 C 3.590448 2.535615 1.466761 4.226117 0.000000 21 C 4.716929 3.032160 2.500745 3.716796 1.403202 22 C 5.971900 4.410159 3.771767 2.451249 2.424116 23 C 6.314502 5.205639 4.263852 1.428932 2.797185 24 C 5.532192 4.942879 3.760028 2.451194 2.424733 25 C 4.148585 3.760438 2.481919 3.717147 1.402993 26 C 3.850544 6.217397 5.715597 10.202030 6.705087 27 C 4.868773 7.214292 6.515891 10.419004 7.308427 28 C 6.129090 8.515549 7.875193 11.751055 8.693010 29 C 6.577132 8.977060 8.523960 12.809239 9.494923 30 C 5.864792 8.201908 7.933824 12.641618 9.044844 31 C 4.514014 6.830179 6.574584 11.406405 7.713088 32 H 6.758706 7.926860 7.031285 8.800911 7.105692 33 H 5.676864 7.564054 7.156353 11.193125 8.008723 34 H 2.412580 4.131547 3.108342 7.020821 3.706414 35 H 2.121051 4.272452 4.332267 9.781109 5.694181 36 H 3.491442 1.081058 2.215522 6.611645 2.942264 37 H 4.824478 2.746881 2.727973 4.584402 2.163215 38 H 6.862376 5.077626 4.648240 2.673125 3.409001 39 H 6.175216 5.882383 4.631249 2.673440 3.409764 40 H 3.766964 4.026881 2.681387 4.593311 2.152999 41 H 4.889191 7.110241 6.236235 9.646781 6.839683 42 H 7.644924 10.048578 9.603924 13.824358 10.567537 43 H 6.510093 8.765734 8.639059 13.542075 9.826074 44 H 3.359285 5.080072 4.953192 9.799769 6.063422 45 H 2.559113 3.872549 3.486213 8.044696 4.415631 46 H 2.756283 4.797752 4.168790 8.517908 5.050192 47 H 2.702930 4.532662 4.420975 9.432972 5.596821 48 H 3.435155 5.726838 5.396879 10.189250 6.502774 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411227 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967977 8.999642 8.949171 7.849383 6.649526 27 C 8.626948 9.520544 9.268550 8.057348 6.989100 28 C 10.013245 10.904846 10.627422 9.395431 8.354281 29 C 10.780187 11.772925 11.622207 10.443997 9.319454 30 C 10.267463 11.363563 11.376839 10.291304 9.073637 31 C 8.911901 10.034652 10.110747 9.076576 7.823968 32 H 7.865364 8.297395 8.020942 7.270789 6.783047 33 H 9.012758 9.970611 10.030377 9.139832 8.091150 34 H 5.029804 5.920526 5.767946 4.661173 3.470784 35 H 6.797958 8.064102 8.383657 7.524502 6.151328 36 H 2.940043 4.261536 5.278861 5.290431 4.290539 37 H 1.085433 2.135515 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144949 1.084694 41 H 8.174252 8.951519 8.567811 7.305549 6.341026 42 H 11.858753 12.839029 12.658807 11.460785 10.359797 43 H 11.003320 12.152300 12.248382 11.207897 9.956660 44 H 7.008997 8.164331 8.485000 7.726779 6.498038 45 H 5.334387 6.431919 6.740069 6.042503 4.861857 46 H 6.414694 7.393627 7.255643 6.089198 4.861875 47 H 6.811102 7.960424 8.092338 7.110072 5.798252 48 H 7.818068 8.910434 8.888894 7.764425 6.488267 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507304 5.412235 6.187560 6.972863 7.047386 33 H 3.029392 3.508764 3.876216 3.858893 3.416972 34 H 3.192586 3.612349 4.998958 5.878807 5.632094 35 H 2.761868 4.048082 5.009125 5.062324 4.101984 36 H 7.271815 8.289961 9.586953 10.019029 9.199576 37 H 8.272366 9.073384 10.446769 11.099633 10.461950 38 H 9.975261 10.539589 11.924880 12.764239 12.310582 39 H 8.075246 8.096812 9.378965 10.520011 10.510148 40 H 5.840287 6.067370 7.410395 8.422120 8.265128 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383488 2.165420 1.084906 44 H 2.739427 3.977592 4.907961 4.960367 4.030941 45 H 3.453173 4.465100 5.683947 6.108620 5.413808 46 H 3.330032 3.685488 4.786075 5.491230 5.257722 47 H 4.009206 4.748954 5.679608 6.002462 5.433544 48 H 2.665091 3.207625 3.966939 4.283529 3.885933 31 32 33 34 35 31 C 0.000000 32 H 6.363742 0.000000 33 H 2.966036 4.162851 0.000000 34 H 4.428285 4.985615 4.936288 0.000000 35 H 2.822197 7.099962 4.713793 3.478326 0.000000 36 H 7.829357 8.731956 8.488237 5.171439 5.219358 37 H 9.082497 8.325739 9.186865 5.558687 6.815443 38 H 10.966879 9.046295 10.806821 6.942787 8.936766 39 H 9.374282 7.323904 9.421116 4.961529 8.060668 40 H 7.073768 6.435749 7.515788 2.703039 5.604243 41 H 3.371248 5.057623 4.094034 3.176229 4.531427 42 H 3.392062 7.729962 4.620945 6.934222 6.071510 43 H 2.137773 7.851829 3.940340 6.552803 4.572824 44 H 2.797354 5.163321 2.684259 3.641854 2.564919 45 H 4.096415 4.613590 3.793030 2.552827 3.055631 46 H 4.260104 7.310223 6.158647 2.615574 3.063796 47 H 4.433335 8.529887 6.745864 3.862380 2.517328 48 H 3.079620 7.765005 5.621525 3.717260 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324846 0.000000 38 H 4.726962 2.462525 0.000000 39 H 6.304209 4.963924 4.307898 0.000000 40 H 4.757360 4.302272 4.962781 2.477741 0.000000 41 H 8.185445 8.731996 9.991577 7.243198 5.377431 42 H 11.087162 12.184156 13.834827 11.494566 9.442838 43 H 9.714940 11.114605 13.068615 11.478514 9.188232 44 H 5.965982 7.011597 8.965293 8.253402 6.074684 45 H 4.771307 5.428328 7.243973 6.627383 4.575213 46 H 5.813989 6.860848 8.424722 6.308653 3.967745 47 H 5.432686 7.011838 8.900469 7.515360 5.117011 48 H 6.732075 8.111633 9.907424 8.018041 5.634605 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465623 5.956981 4.509838 0.000000 45 H 4.539662 7.164248 6.067671 1.773165 0.000000 46 H 3.523837 6.455143 6.092753 4.758797 4.400552 47 H 4.916976 6.925707 6.014404 4.911382 4.844922 48 H 3.563086 5.188412 4.586174 4.420201 4.745669 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327055 0.0737502 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8662099161 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8118034687 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= -0.000005 -0.000003 0.000004 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 377. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 1327 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 377. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2269 197. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000204 -0.000003034 -0.000001834 2 9 -0.000000397 -0.000001628 -0.000000920 3 9 0.000002195 0.000002622 0.000001249 4 8 0.000000627 0.000000723 0.000000299 5 7 -0.000002118 0.000000814 0.000000748 6 7 -0.000002042 0.000001294 0.000001337 7 7 -0.000002850 0.000002073 0.000001722 8 7 0.000000380 -0.000000905 -0.000000628 9 7 0.000000095 0.000001976 0.000001201 10 6 -0.000002801 0.000002375 0.000002046 11 6 -0.000002351 0.000001240 0.000001292 12 6 -0.000001508 -0.000000481 -0.000000039 13 6 0.000000221 -0.000000171 -0.000000156 14 6 0.000000789 -0.000001297 -0.000000957 15 6 0.000002297 -0.000001041 -0.000001075 16 6 0.000000345 -0.000001665 -0.000001138 17 6 -0.000000431 -0.000002518 -0.000001615 18 6 0.000000029 -0.000001394 -0.000000808 19 6 0.000000138 0.000001415 0.000000896 20 6 0.000000029 -0.000000670 -0.000000391 21 6 -0.000000718 -0.000001009 -0.000000627 22 6 -0.000000533 -0.000000452 -0.000000153 23 6 0.000000004 0.000000713 0.000000479 24 6 0.000000777 0.000001098 0.000000585 25 6 0.000000764 0.000000379 0.000000110 26 6 0.000000430 0.000000203 0.000000005 27 6 0.000001306 0.000001249 0.000000493 28 6 0.000001314 0.000001591 0.000000874 29 6 0.000001176 0.000000874 0.000000287 30 6 0.000000519 -0.000000232 -0.000000219 31 6 -0.000000029 -0.000000522 -0.000000330 32 1 -0.000003008 0.000003060 0.000002451 33 1 -0.000002271 0.000000701 0.000000896 34 1 0.000000591 0.000000378 0.000000287 35 1 0.000000338 -0.000001950 -0.000001361 36 1 -0.000000653 -0.000003156 -0.000001871 37 1 -0.000001296 -0.000001872 -0.000000972 38 1 -0.000001228 -0.000000675 -0.000000214 39 1 0.000001367 0.000001923 0.000000994 40 1 0.000001319 0.000000714 0.000000197 41 1 0.000001432 0.000001858 0.000000907 42 1 0.000001358 0.000001141 0.000000498 43 1 0.000000138 -0.000000819 -0.000000540 44 1 -0.000001890 -0.000001015 -0.000000382 45 1 -0.000001704 -0.000000566 -0.000000045 46 1 0.000002729 -0.000000436 -0.000000757 47 1 0.000002723 -0.000001947 -0.000001727 48 1 0.000002604 -0.000000958 -0.000001093 ------------------------------------------------------------------- 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 0.000000159 RMS 0.000000040 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= -4.37D-11 DEPred=-7.32D-12 R= 5.96D+00 Trust test= 5.96D+00 RLast= 6.57D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-2.63764492D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.39759520D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002380 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 0.00000 0.00000 0.00000 0.00000 3.27922 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R4 2.54428 0.00000 0.00000 0.00000 0.00000 2.54429 R5 2.65515 0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.84976 0.00000 0.00000 0.00000 0.00000 1.84976 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54119 -0.00000 0.00000 -0.00000 -0.00000 2.54119 R9 2.72580 0.00000 0.00000 0.00000 0.00000 2.72580 R10 2.49746 0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49830 -0.00000 0.00000 -0.00000 -0.00000 2.49830 R13 2.46475 0.00000 0.00000 -0.00000 -0.00000 2.46475 R14 2.60059 0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70029 -0.00000 0.00000 0.00000 0.00000 2.70029 R33 2.65167 -0.00000 0.00000 -0.00000 -0.00000 2.65167 R34 2.65127 -0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65140 -0.00000 0.00000 -0.00000 -0.00000 2.65140 R38 2.05055 -0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64971 -0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 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 1.56443 0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85047 0.00000 0.00000 0.00000 0.00000 1.85047 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11243 0.00000 0.00000 0.00000 0.00000 2.11243 A5 2.25108 -0.00000 0.00000 -0.00000 -0.00000 2.25108 A6 1.78642 -0.00000 0.00000 -0.00000 -0.00000 1.78642 A7 1.78448 -0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96125 0.00000 0.00000 0.00000 0.00000 1.96125 A9 2.01067 0.00000 0.00000 0.00000 0.00000 2.01067 A10 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15103 -0.00000 0.00000 -0.00000 -0.00000 2.15103 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 -0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 -0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90267 -0.00000 0.00000 -0.00000 -0.00000 1.90267 A17 1.86640 -0.00000 0.00000 0.00000 0.00000 1.86640 A18 1.93475 -0.00000 0.00000 -0.00000 -0.00000 1.93474 A19 1.91788 -0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89779 0.00000 0.00000 -0.00000 -0.00000 1.89779 A21 1.91674 0.00000 0.00000 0.00000 0.00000 1.91674 A22 1.93029 0.00000 0.00000 -0.00000 -0.00000 1.93029 A23 1.87349 0.00000 0.00000 0.00000 0.00000 1.87349 A24 1.91044 -0.00000 0.00000 -0.00000 -0.00000 1.91044 A25 1.90219 0.00000 0.00000 -0.00000 -0.00000 1.90219 A26 1.93024 -0.00000 0.00000 0.00000 0.00000 1.93024 A27 1.93973 -0.00000 0.00000 -0.00000 -0.00000 1.93973 A28 1.91418 0.00000 0.00000 0.00000 0.00000 1.91418 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91405 0.00000 0.00000 0.00000 0.00000 1.91405 A31 1.90935 0.00000 0.00000 -0.00000 -0.00000 1.90935 A32 1.89582 -0.00000 0.00000 0.00000 0.00000 1.89583 A33 1.92139 -0.00000 0.00000 0.00000 0.00000 1.92139 A34 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A35 1.92829 -0.00000 0.00000 -0.00000 -0.00000 1.92829 A36 1.89764 -0.00000 0.00000 -0.00000 -0.00000 1.89764 A37 1.89452 -0.00000 0.00000 -0.00000 -0.00000 1.89452 A38 1.89240 -0.00000 0.00000 -0.00000 -0.00000 1.89240 A39 1.98203 -0.00000 0.00000 -0.00000 -0.00000 1.98203 A40 2.15581 -0.00000 0.00000 0.00000 0.00000 2.15582 A41 2.14534 0.00000 0.00000 -0.00000 -0.00000 2.14534 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10815 0.00000 0.00000 0.00000 0.00000 2.10815 A44 2.24822 -0.00000 0.00000 -0.00000 -0.00000 2.24822 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08372 0.00000 0.00000 -0.00000 -0.00000 2.08372 A47 2.20894 -0.00000 0.00000 0.00000 0.00000 2.20895 A48 2.11562 -0.00000 0.00000 0.00000 0.00000 2.11562 A49 2.08943 0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07813 0.00000 0.00000 0.00000 0.00000 2.07813 A51 2.10696 -0.00000 0.00000 -0.00000 -0.00000 2.10696 A52 2.09791 -0.00000 0.00000 -0.00000 -0.00000 2.09791 A53 2.07814 0.00000 0.00000 0.00000 0.00000 2.07814 A54 2.08860 0.00000 0.00000 0.00000 0.00000 2.08860 A55 2.10152 -0.00000 0.00000 -0.00000 -0.00000 2.10152 A56 2.09302 -0.00000 0.00000 0.00000 0.00000 2.09302 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09348 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.11950 A78 2.08233 0.00000 0.00000 0.00000 0.00000 2.08233 A79 2.11929 0.00000 0.00000 0.00000 0.00000 2.11930 A80 2.08156 -0.00000 0.00000 -0.00000 -0.00000 2.08156 A81 2.08326 -0.00000 0.00000 0.00000 0.00000 2.08326 A82 2.05437 0.00000 0.00000 0.00000 0.00000 2.05437 A83 2.14550 -0.00000 0.00000 -0.00000 -0.00000 2.14550 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14206 0.00000 0.00000 0.00000 0.00000 3.14206 D1 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D2 3.14059 0.00000 0.00000 0.00000 0.00000 3.14060 D3 0.00746 -0.00000 0.00000 -0.00000 -0.00000 0.00746 D4 -3.10984 -0.00000 0.00000 0.00000 0.00000 -3.10984 D5 1.28385 -0.00000 0.00000 0.00000 0.00000 1.28385 D6 -0.82652 0.00000 0.00000 0.00000 0.00000 -0.82652 D7 -2.93370 0.00000 0.00000 -0.00000 -0.00000 -2.93370 D8 0.00848 0.00000 0.00000 0.00000 0.00000 0.00848 D9 3.06138 -0.00000 0.00000 -0.00000 -0.00000 3.06138 D10 -0.01004 0.00000 0.00000 0.00000 0.00000 -0.01004 D11 3.13976 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3.13079 -0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.163514D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995441 7.984302 6.706316 2 9 0 -2.014302 10.796734 2.824211 3 9 0 2.463740 9.476361 0.054280 4 8 0 1.049216 8.394195 4.507368 5 7 0 1.083034 11.160039 5.095509 6 7 0 2.108699 10.875575 5.924537 7 7 0 2.700853 12.490054 4.453919 8 7 0 -0.529432 7.361496 6.476604 9 7 0 3.814984 4.264224 11.912593 10 6 0 3.051102 11.699993 5.501650 11 6 0 1.454059 12.115003 4.224472 12 6 0 -0.144468 10.404108 5.144607 13 6 0 -0.084089 9.167660 4.204843 14 6 0 -1.387652 8.322018 4.372605 15 6 0 -1.376625 7.099754 3.447388 16 6 0 -1.519682 7.874237 5.800091 17 6 0 -2.201415 7.296722 8.061961 18 6 0 -0.888169 7.035721 7.764635 19 6 0 3.016084 4.736449 11.211060 20 6 0 0.111761 6.450623 8.664184 21 6 0 -0.089856 6.417304 10.052426 22 6 0 0.857269 5.852848 10.892013 23 6 0 2.034526 5.316016 10.349380 24 6 0 2.251848 5.351026 8.964599 25 6 0 1.295144 5.914790 8.134202 26 6 0 0.062859 9.644520 2.768861 27 6 0 1.203651 9.323510 2.033389 28 6 0 1.350572 9.800495 0.738771 29 6 0 0.394180 10.599687 0.128430 30 6 0 -0.749343 10.926287 0.851621 31 6 0 -0.894015 10.448220 2.145031 32 1 0 4.024367 11.736138 5.972236 33 1 0 0.792772 12.501752 3.462266 34 1 0 0.850017 7.941963 5.352327 35 1 0 -2.242497 8.956743 4.125403 36 1 0 -2.739546 7.104417 8.979632 37 1 0 -0.985676 6.851870 10.484658 38 1 0 0.697488 5.832413 11.965097 39 1 0 3.163812 4.934633 8.549073 40 1 0 1.454555 5.937039 7.061516 41 1 0 1.972610 8.706131 2.481043 42 1 0 0.543390 10.955661 -0.885225 43 1 0 -1.529821 11.547838 0.425536 44 1 0 -0.974928 11.057087 4.874122 45 1 0 -0.276424 10.078952 6.177755 46 1 0 -0.498368 6.482903 3.651090 47 1 0 -2.273726 6.494757 3.601389 48 1 0 -1.346470 7.412748 2.400485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893173 0.000000 3 F 8.733755 5.428514 0.000000 4 O 4.621972 4.241504 4.796036 0.000000 5 N 5.414237 3.858014 5.491367 2.827887 0.000000 6 N 5.918014 5.159204 6.045145 3.047642 1.349147 7 N 7.604134 5.268394 5.338107 4.416653 2.190415 8 N 2.553793 5.229310 7.394456 2.726992 4.351597 9 N 9.344848 12.619546 13.023510 8.918715 10.074147 10 C 7.198490 5.800248 5.912984 3.990545 2.080815 11 C 6.558985 3.965866 5.037101 3.753444 1.344738 12 C 4.052461 3.005773 5.794385 2.422954 1.442429 13 C 4.016675 2.878498 4.879949 1.405044 2.474880 14 C 2.853987 2.985705 5.900310 2.441658 3.831611 15 C 3.744810 3.802978 5.648880 2.946835 5.025150 16 C 1.735287 4.200178 7.172782 2.922452 4.250536 17 C 1.714940 6.302311 9.520371 4.940261 5.874747 18 C 2.541740 6.310403 8.754519 4.026003 5.293380 19 C 8.184113 11.505263 12.134480 7.885884 9.077398 20 C 3.979965 7.583806 9.424295 4.683525 5.988106 21 C 4.700463 8.667755 10.762974 5.996102 6.959901 22 C 6.075074 9.888243 11.539803 6.874516 7.862360 23 C 6.759603 10.151820 11.112236 6.676460 7.915876 24 C 6.290312 9.249872 9.821256 5.529385 7.076765 25 C 4.973013 7.936108 8.907051 4.400210 6.065581 26 C 5.254814 2.375976 3.627872 2.357673 2.958183 27 C 6.423558 3.626432 2.351183 2.647272 3.572669 28 C 7.602498 4.082148 1.346378 4.033710 4.571772 29 C 7.848462 3.620339 2.355936 4.946551 5.045829 30 C 6.926592 2.346916 3.614131 4.796957 4.628480 31 C 5.593943 1.355652 4.073115 3.684536 3.622255 32 H 7.993300 6.874451 6.524136 4.708072 3.122816 33 H 6.729173 3.345723 4.853812 4.246178 2.133525 34 H 4.077085 4.769215 5.746980 0.978850 3.236705 35 H 2.858964 2.265114 6.244415 3.361210 4.105456 36 H 2.451050 7.214457 10.600105 6.001615 6.793129 37 H 4.426898 8.677700 11.295097 6.499811 7.202972 38 H 6.776660 10.749608 12.580364 7.893298 8.701924 39 H 7.115661 9.692840 9.658101 5.724986 7.417036 40 H 4.911203 7.321500 7.914962 3.567294 5.593115 41 H 6.561669 4.514848 2.592999 2.248545 3.694380 42 H 8.887283 4.508544 2.599758 5.991413 6.008508 43 H 7.368516 2.559789 4.514131 5.766997 5.365263 44 H 4.108700 2.313054 6.128133 3.364917 2.072394 45 H 3.472750 3.844696 6.735619 2.717705 2.046492 46 H 4.221845 4.646604 5.538224 2.604086 5.144198 47 H 3.518549 4.379305 6.626879 3.933269 5.938441 48 H 4.646069 3.475184 4.927563 3.337889 5.216112 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428687 6.389687 0.000000 9 N 9.081749 11.159631 7.616889 0.000000 10 C 1.321598 1.358164 5.709056 9.847556 0.000000 11 C 2.203397 1.322046 5.621580 11.239034 2.086615 12 C 2.430501 3.595007 3.343636 9.958969 3.466766 13 C 3.268431 4.342377 2.936233 9.932566 4.233655 14 C 4.599306 5.839093 2.466973 10.019208 5.691045 15 C 5.704435 6.833320 3.156327 10.327280 6.707231 16 C 4.710485 6.397723 1.304289 8.879951 5.968044 17 C 5.996153 8.001306 2.305012 7.760184 7.316620 18 C 5.206886 7.320633 1.376171 6.856120 6.511098 19 C 8.152272 10.289641 6.471215 1.163350 9.004973 20 C 5.574372 7.804130 2.454857 5.389467 6.796854 21 C 6.461369 8.718350 3.724409 4.831537 7.647351 22 C 7.174237 9.428698 4.867729 3.509044 8.249728 23 C 7.105873 9.309526 5.075062 2.592283 8.080166 24 C 6.307385 8.456568 4.238823 3.509302 7.276002 25 C 5.491254 7.665154 2.858262 4.832204 6.594110 26 C 3.957178 4.230307 4.394356 11.253171 4.541223 27 C 4.285913 4.257650 5.157057 11.402372 4.592339 28 C 5.350021 4.781141 6.511978 12.711330 5.402306 29 C 6.050666 5.253959 7.185977 13.809652 6.094375 30 C 5.822839 5.227405 6.663072 13.695300 6.055144 31 C 4.845988 4.735307 5.331352 12.482858 5.328956 32 H 2.100625 2.150666 6.334742 9.547836 1.081667 33 H 3.230928 2.150416 6.103826 12.181899 3.146738 34 H 3.243113 4.991779 1.871850 8.084175 4.357736 35 H 5.084458 6.085139 3.317763 10.924886 6.118960 36 H 6.860082 8.892981 3.349006 7.722099 8.169901 37 H 6.823493 9.041539 4.066002 5.637485 8.039294 38 H 7.994583 10.235010 5.828119 3.490094 9.041246 39 H 6.579988 8.606335 4.881070 3.490951 7.420889 40 H 5.109771 7.162040 2.511454 5.648263 6.180112 41 H 4.072181 4.329047 4.902323 10.586738 4.387531 42 H 6.987809 5.959486 8.262294 14.807525 6.901799 43 H 6.627955 5.917284 7.425744 14.614049 6.839221 44 H 3.262679 3.967535 4.052630 10.891570 4.125050 45 H 2.527358 4.201095 2.745522 9.134497 3.762621 46 H 5.591147 6.853132 2.959125 9.580186 6.575815 47 H 6.617722 7.836889 3.472847 10.541527 7.685003 48 H 6.028956 6.810025 4.157514 11.270936 6.880140 11 12 13 14 15 11 C 0.000000 12 C 2.515770 0.000000 13 C 3.324622 1.554222 0.000000 14 C 4.741729 2.544915 1.562861 0.000000 15 C 5.811140 3.913760 2.553551 1.532996 0.000000 16 C 5.413853 2.953154 2.505731 1.501884 2.481028 17 C 7.162726 4.732635 4.781302 3.914689 4.691840 18 C 6.619508 4.331705 4.226563 3.661955 4.345264 19 C 10.280826 8.883316 8.850638 8.888963 9.227985 20 C 7.321066 5.299351 5.225550 4.916097 5.463664 21 C 8.295329 6.323312 6.462099 6.129647 6.763729 22 C 9.166615 7.399332 7.522791 7.323875 7.871943 23 C 9.169387 7.597786 7.555067 7.514598 7.902858 24 C 8.297990 6.772614 6.532884 6.569563 6.831067 25 C 7.331704 5.582485 5.284252 5.209775 5.523470 26 C 3.187088 2.502824 1.520208 2.534756 3.001390 27 C 3.557525 3.558763 2.529382 3.631772 3.688130 28 C 4.185423 4.691576 3.804258 4.784194 4.697681 29 C 4.494117 5.048805 4.347020 5.135730 5.138167 30 C 4.200494 4.366723 3.844402 4.425718 4.666245 31 C 3.551858 3.092123 2.557076 3.118733 3.625089 32 H 3.131246 4.454039 5.157535 6.595831 7.552590 33 H 1.080664 2.847596 3.526538 4.801369 5.821347 34 H 4.364766 2.663513 1.921355 2.472137 3.048941 35 H 4.863018 2.745062 2.170144 1.093044 2.158205 36 H 8.081079 5.685931 5.840123 4.953268 5.697657 37 H 8.534799 6.468552 6.753653 6.299215 7.052479 38 H 9.998030 8.253991 8.482705 8.257837 8.857735 39 H 8.554715 7.242256 6.880387 7.045076 7.164531 40 H 6.798239 5.117237 4.578747 4.582195 4.735970 41 H 3.863787 3.802594 2.722958 3.875166 3.838182 42 H 5.318120 6.093951 5.431341 6.189489 6.109501 43 H 4.863860 5.049451 4.694523 5.099557 5.379638 44 H 2.727858 1.090508 2.193505 2.811132 4.225803 45 H 3.309892 1.091115 2.181703 2.753218 4.188194 46 H 5.988429 4.210901 2.772398 2.166508 1.092399 47 H 6.772870 4.711506 3.507575 2.172276 1.092945 48 H 5.768976 4.233586 2.815853 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726415 6.610153 5.692775 0.000000 20 C 3.590448 2.535615 1.466761 4.226117 0.000000 21 C 4.716928 3.032162 2.500745 3.716796 1.403202 22 C 5.971899 4.410160 3.771767 2.451249 2.424116 23 C 6.314501 5.205639 4.263852 1.428932 2.797185 24 C 5.532191 4.942877 3.760028 2.451194 2.424733 25 C 4.148585 3.760436 2.481918 3.717146 1.402993 26 C 3.850544 6.217395 5.715597 10.202031 6.705088 27 C 4.868776 7.214293 6.515894 10.419006 7.308429 28 C 6.129093 8.515550 7.875195 11.751056 8.693012 29 C 6.577133 8.977060 8.523961 12.809240 9.494924 30 C 5.864792 8.201906 7.933823 12.641618 9.044844 31 C 4.514012 6.830175 6.574583 11.406406 7.713088 32 H 6.758727 7.926899 7.031331 8.800997 7.105754 33 H 5.676862 7.564039 7.156357 11.193162 8.008738 34 H 2.412582 4.131548 3.108343 7.020821 3.706415 35 H 2.121051 4.272452 4.332268 9.781109 5.694181 36 H 3.491443 1.081058 2.215521 6.611644 2.942263 37 H 4.824476 2.746885 2.727972 4.584403 2.163214 38 H 6.862375 5.077628 4.648240 2.673125 3.409001 39 H 6.175217 5.882381 4.631248 2.673439 3.409764 40 H 3.766964 4.026878 2.681386 4.593311 2.152999 41 H 4.889195 7.110244 6.236239 9.646783 6.839686 42 H 7.644926 10.048579 9.603925 13.824360 10.567539 43 H 6.510091 8.765729 8.639057 13.542076 9.826073 44 H 3.359272 5.080052 4.953179 9.799767 6.063413 45 H 2.559119 3.872548 3.486213 8.044695 4.415630 46 H 2.756283 4.797755 4.168790 8.517900 5.050189 47 H 2.702931 4.532669 4.420977 9.432966 5.596820 48 H 3.435155 5.726841 5.396879 10.189244 6.502772 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411227 1.403059 0.000000 24 C 2.793545 2.431378 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967971 8.999637 8.949172 7.849390 6.649534 27 C 8.626943 9.520540 9.268552 8.057357 6.989110 28 C 10.013240 10.904842 10.627424 9.395441 8.354291 29 C 10.780182 11.772920 11.622209 10.444005 9.319463 30 C 10.267456 11.363558 11.376840 10.291311 9.073644 31 C 8.911893 10.034646 10.110747 9.076582 7.823974 32 H 7.865416 8.297458 8.021024 7.270881 6.783129 33 H 9.012755 9.970618 10.030409 9.139882 8.091195 34 H 5.029799 5.920522 5.767946 4.661179 3.470793 35 H 6.797956 8.064101 8.383657 7.524503 6.151329 36 H 2.940046 4.261538 5.278859 5.290427 4.290535 37 H 1.085433 2.135516 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878755 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144950 1.084695 41 H 8.174248 8.951515 8.567814 7.305559 6.341038 42 H 11.858747 12.839025 12.658809 11.460794 10.359806 43 H 11.003312 12.152294 12.248382 11.207903 9.956666 44 H 7.008977 8.164316 8.484996 7.726785 6.498043 45 H 5.334374 6.431908 6.740067 6.042511 4.861868 46 H 6.414693 7.393624 7.255637 6.089188 4.861865 47 H 6.811106 7.960426 8.092333 7.110061 5.798241 48 H 7.818068 8.910432 8.888889 7.764417 6.488260 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789203 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507270 5.412183 6.187491 6.972794 7.047330 33 H 3.029416 3.508808 3.876255 3.858910 3.416968 34 H 3.192587 3.612350 4.998959 5.878808 5.632095 35 H 2.761867 4.048083 5.009126 5.062325 4.101983 36 H 7.271814 8.289962 9.586954 10.019028 9.199574 37 H 8.272354 9.073373 10.446758 11.099622 10.461937 38 H 9.975253 10.539581 11.924872 12.764231 12.310573 39 H 8.075259 8.096827 9.378980 10.520025 10.510160 40 H 5.840302 6.067388 7.410412 8.422136 8.265141 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413271 3.873590 3.383488 2.165421 1.084906 44 H 2.739430 3.977595 4.907963 4.960370 4.030944 45 H 3.453173 4.465096 5.683942 6.108617 5.413809 46 H 3.330034 3.685495 4.786084 5.491237 5.257726 47 H 4.009206 4.748959 5.679614 6.002467 5.433546 48 H 2.665091 3.207629 3.966946 4.283535 3.885936 31 32 33 34 35 31 C 0.000000 32 H 6.363703 0.000000 33 H 2.966033 4.162851 0.000000 34 H 4.428286 4.985634 4.936322 0.000000 35 H 2.822194 7.099959 4.713777 3.478328 0.000000 36 H 7.829353 8.731998 8.488217 5.171440 5.219359 37 H 9.082484 8.325776 9.186841 5.558678 6.815439 38 H 10.966870 9.046351 10.806817 6.942780 8.936764 39 H 9.374293 7.324009 9.421185 4.961539 8.060670 40 H 7.073780 6.435838 7.515851 2.703057 5.604245 41 H 3.371248 5.057576 4.094087 3.176230 4.531429 42 H 3.392062 7.729885 4.620959 6.934223 6.071510 43 H 2.137773 7.851773 3.940319 6.552803 4.572822 44 H 2.797357 5.163324 2.684243 3.641854 2.564908 45 H 4.096418 4.613600 3.793022 2.552826 3.055641 46 H 4.260104 7.310221 6.158672 2.615570 3.063796 47 H 4.433334 8.529887 6.745869 3.862378 2.517328 48 H 3.079620 7.764985 5.621538 3.717256 2.482363 36 37 38 39 40 36 H 0.000000 37 H 2.324854 0.000000 38 H 4.726965 2.462525 0.000000 39 H 6.304204 4.963924 4.307898 0.000000 40 H 4.757354 4.302272 4.962781 2.477742 0.000000 41 H 8.185448 8.731987 9.991570 7.243214 5.377452 42 H 11.087162 12.184145 13.834818 11.494580 9.442854 43 H 9.714936 11.114592 13.068605 11.478525 9.188243 44 H 5.965961 7.011567 8.965272 8.253416 6.074699 45 H 4.771305 5.428307 7.243958 6.627398 4.575234 46 H 5.813993 6.860850 8.424721 6.308640 3.967730 47 H 5.432695 7.011847 8.900474 7.515344 5.116993 48 H 6.732080 8.111634 9.907422 8.018032 5.634596 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523287 0.000000 44 H 4.465625 5.956984 4.509841 0.000000 45 H 4.539655 7.164244 6.067672 1.773165 0.000000 46 H 3.523845 6.455151 6.092755 4.758790 4.400553 47 H 4.916983 6.925714 6.014405 4.911372 4.844929 48 H 3.563091 5.188419 4.586176 4.420196 4.745673 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327059 0.0737501 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8660682454 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8116617623 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= 0.000011 0.000004 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2006. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2444 611. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2006. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2428 95. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 A.U. after 3 cycles NFock= 3 Conv=0.77D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000249 -0.000002989 -0.000001947 2 9 -0.000000628 -0.000001555 -0.000000893 3 9 0.000001981 0.000002646 0.000001374 4 8 0.000000616 0.000000748 0.000000480 5 7 -0.000001972 0.000000467 0.000000870 6 7 -0.000002464 0.000001605 0.000001349 7 7 -0.000002837 0.000002234 0.000002095 8 7 0.000000520 -0.000000885 -0.000000601 9 7 0.000000139 0.000001985 0.000001250 10 6 -0.000002642 0.000002235 0.000001757 11 6 -0.000002271 0.000001142 0.000000989 12 6 -0.000001382 -0.000000237 0.000000114 13 6 0.000000046 -0.000000193 -0.000000077 14 6 0.000000730 -0.000001291 -0.000000976 15 6 0.000002311 -0.000001280 -0.000001236 16 6 0.000000425 -0.000001558 -0.000001036 17 6 -0.000000267 -0.000002602 -0.000001451 18 6 0.000000007 -0.000001358 -0.000001059 19 6 0.000000199 0.000001305 0.000000970 20 6 0.000000023 -0.000000694 -0.000000486 21 6 -0.000000672 -0.000001107 -0.000000469 22 6 -0.000000922 -0.000000260 -0.000000061 23 6 0.000000136 0.000000705 0.000000323 24 6 0.000000833 0.000001099 0.000000433 25 6 0.000000742 0.000000458 0.000000134 26 6 0.000000552 0.000000165 0.000000044 27 6 0.000001043 0.000001273 0.000000682 28 6 0.000001708 0.000001553 0.000000542 29 6 0.000001034 0.000000851 0.000000436 30 6 0.000000376 -0.000000199 -0.000000234 31 6 0.000000369 -0.000000563 -0.000000436 32 1 -0.000003022 0.000003043 0.000002512 33 1 -0.000002340 0.000000670 0.000000796 34 1 0.000000485 0.000000558 0.000000066 35 1 0.000000370 -0.000002009 -0.000001300 36 1 -0.000000755 -0.000003129 -0.000001895 37 1 -0.000001293 -0.000001906 -0.000000966 38 1 -0.000001231 -0.000000698 -0.000000195 39 1 0.000001404 0.000001938 0.000000975 40 1 0.000001346 0.000000702 0.000000239 41 1 0.000001483 0.000001827 0.000000917 42 1 0.000001378 0.000001140 0.000000463 43 1 0.000000181 -0.000000818 -0.000000557 44 1 -0.000001781 -0.000001019 -0.000000271 45 1 -0.000001711 -0.000000706 -0.000000137 46 1 0.000002685 -0.000000424 -0.000000761 47 1 0.000002727 -0.000001909 -0.000001704 48 1 0.000002587 -0.000000961 -0.000001062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003129 RMS 0.000001348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000225 RMS 0.000000050 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= 2.00D-11 DEPred=-1.16D-11 R=-1.72D+00 Trust test=-1.72D+00 RLast= 8.57D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-4.02342312D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.39759558D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002759 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 -0.00000 0.00000 -0.00000 -0.00000 3.27922 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R4 2.54429 -0.00000 0.00000 -0.00000 -0.00000 2.54428 R5 2.65515 -0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.84976 -0.00000 0.00000 -0.00000 -0.00000 1.84976 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54119 0.00000 0.00000 0.00000 0.00000 2.54119 R9 2.72580 -0.00000 0.00000 -0.00000 -0.00000 2.72580 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49830 0.00000 0.00000 0.00000 0.00000 2.49830 R13 2.46475 0.00000 0.00000 0.00000 0.00000 2.46475 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 -0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 -0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 -0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06555 -0.00000 0.00000 0.00000 0.00000 2.06555 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70029 0.00000 0.00000 0.00000 0.00000 2.70029 R33 2.65167 0.00000 0.00000 0.00000 0.00000 2.65167 R34 2.65127 0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65140 0.00000 0.00000 0.00000 0.00000 2.65140 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64971 0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 -0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 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 1.56443 -0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85047 -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 0.000155 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.669541D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995444 7.984295 6.706311 2 9 0 -2.014306 10.796745 2.824211 3 9 0 2.463717 9.476341 0.054262 4 8 0 1.049211 8.394202 4.507363 5 7 0 1.083043 11.160028 5.095519 6 7 0 2.108681 10.875570 5.924582 7 7 0 2.700895 12.490013 4.453949 8 7 0 -0.529430 7.361505 6.476602 9 7 0 3.814995 4.264248 11.912593 10 6 0 3.051105 11.699969 5.501705 11 6 0 1.454103 12.114971 4.224473 12 6 0 -0.144470 10.404114 5.144603 13 6 0 -0.084094 9.167667 4.204838 14 6 0 -1.387657 8.322024 4.372603 15 6 0 -1.376633 7.099760 3.447385 16 6 0 -1.519683 7.874242 5.800089 17 6 0 -2.201416 7.296715 8.061956 18 6 0 -0.888167 7.035723 7.764631 19 6 0 3.016094 4.736468 11.211059 20 6 0 0.111765 6.450629 8.664180 21 6 0 -0.089866 6.417283 10.052420 22 6 0 0.857261 5.852832 10.892007 23 6 0 2.034534 5.316031 10.349377 24 6 0 2.251869 5.351068 8.964599 25 6 0 1.295163 5.914827 8.134202 26 6 0 0.062851 9.644523 2.768855 27 6 0 1.203637 9.323505 2.033379 28 6 0 1.350555 9.800484 0.738758 29 6 0 0.394163 10.599678 0.128419 30 6 0 -0.749355 10.926287 0.851615 31 6 0 -0.894022 10.448225 2.145027 32 1 0 4.024358 11.736111 5.972318 33 1 0 0.792842 12.501711 3.462240 34 1 0 0.850012 7.941973 5.352323 35 1 0 -2.242502 8.956750 4.125404 36 1 0 -2.739549 7.104404 8.979624 37 1 0 -0.985699 6.851824 10.484651 38 1 0 0.697469 5.832376 11.965089 39 1 0 3.163846 4.934699 8.549075 40 1 0 1.454584 5.937095 7.061518 41 1 0 1.972595 8.706123 2.481031 42 1 0 0.543370 10.955647 -0.885238 43 1 0 -1.529832 11.547841 0.425531 44 1 0 -0.974920 11.057103 4.874113 45 1 0 -0.276437 10.078957 6.177748 46 1 0 -0.498376 6.482908 3.651084 47 1 0 -2.273735 6.494764 3.601390 48 1 0 -1.346482 7.412754 2.400483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893181 0.000000 3 F 8.733751 5.428514 0.000000 4 O 4.621973 4.241504 4.796036 0.000000 5 N 5.414240 3.858028 5.491387 2.827873 0.000000 6 N 5.917995 5.159219 6.045209 3.047651 1.349147 7 N 7.604138 5.268427 5.338138 4.416626 2.190415 8 N 2.553793 5.229311 7.394452 2.726990 4.351579 9 N 9.344849 12.619547 13.023513 8.918716 10.074118 10 C 7.198477 5.800274 5.913052 3.990538 2.080815 11 C 6.559000 3.965894 5.037097 3.753410 1.344738 12 C 4.052470 3.005772 5.794391 2.422952 1.442429 13 C 4.016678 2.878497 4.879949 1.405044 2.474879 14 C 2.853986 2.985708 5.900305 2.441658 3.831609 15 C 3.744803 3.802982 5.648868 2.946838 5.025149 16 C 1.735287 4.200181 7.172776 2.922450 4.250528 17 C 1.714940 6.302317 9.520367 4.940261 5.874743 18 C 2.541740 6.310407 8.754516 4.026002 5.293366 19 C 8.184114 11.505264 12.134481 7.885885 9.077370 20 C 3.979966 7.583808 9.424293 4.683525 5.988086 21 C 4.700462 8.667766 10.762982 5.996112 6.959901 22 C 6.075073 9.888251 11.539811 6.874524 7.862353 23 C 6.759604 10.151821 11.112236 6.676460 7.915849 24 C 6.290313 9.249866 9.821246 5.529376 7.076719 25 C 4.973015 7.936102 8.907039 4.400199 6.065536 26 C 5.254816 2.375976 3.627872 2.357673 2.958194 27 C 6.423556 3.626432 2.351183 2.647272 3.572683 28 C 7.602496 4.082149 1.346378 4.033711 4.571793 29 C 7.848461 3.620339 2.355936 4.946551 5.045853 30 C 6.926594 2.346917 3.614131 4.796957 4.628502 31 C 5.593947 1.355652 4.073115 3.684536 3.622272 32 H 7.993278 6.874478 6.524228 4.708073 3.122816 33 H 6.729202 3.345754 4.853762 4.246133 2.133525 34 H 4.077083 4.769213 5.746980 0.978850 3.236686 35 H 2.858964 2.265118 6.244411 3.361210 4.105461 36 H 2.451049 7.214463 10.600101 6.001616 6.793127 37 H 4.426897 8.677717 11.295112 6.499827 7.202990 38 H 6.776659 10.749621 12.580378 7.893310 8.701928 39 H 7.115664 9.692828 9.658082 5.724969 7.416975 40 H 4.911207 7.321487 7.914939 3.567269 5.593052 41 H 6.561665 4.514848 2.592999 2.248546 3.694388 42 H 8.887281 4.508544 2.599758 5.991414 6.008534 43 H 7.368520 2.559790 4.514131 5.766997 5.365286 44 H 4.108725 2.313052 6.128132 3.364916 2.072396 45 H 3.472749 3.844687 6.735627 2.717707 2.046490 46 H 4.221839 4.646607 5.538210 2.604090 5.144194 47 H 3.518537 4.379309 6.626867 3.933271 5.938440 48 H 4.646062 3.475188 4.927551 3.337893 5.216117 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428658 6.389657 0.000000 9 N 9.081705 11.159561 7.616891 0.000000 10 C 1.321598 1.358164 5.709021 9.847485 0.000000 11 C 2.203397 1.322046 5.621559 11.238988 2.086615 12 C 2.430499 3.595007 3.343634 9.958966 3.466765 13 C 3.268443 4.342373 2.936232 9.932567 4.233662 14 C 4.599306 5.839093 2.466974 10.019211 5.691044 15 C 5.704442 6.833318 3.156330 10.327288 6.707236 16 C 4.710467 6.397711 1.304290 8.879953 5.968025 17 C 5.996125 8.001294 2.305012 7.760185 7.316592 18 C 5.206852 7.320606 1.376171 6.856121 6.511060 19 C 8.152227 10.289574 6.471217 1.163350 9.004904 20 C 5.574332 7.804089 2.454857 5.389468 6.796804 21 C 6.461345 8.718330 3.724412 4.831537 7.647318 22 C 7.174208 9.428667 4.867731 3.509043 8.249686 23 C 7.105828 9.309465 5.075063 2.592283 8.080100 24 C 6.307324 8.456484 4.238822 3.509303 7.275916 25 C 5.491193 7.665078 2.858261 4.832205 6.594031 26 C 3.957210 4.230323 4.394355 11.253172 4.541254 27 C 4.285963 4.257666 5.157053 11.402374 4.592385 28 C 5.350078 4.781175 6.511975 12.711332 5.402368 29 C 6.050719 5.254007 7.185974 13.809653 6.094439 30 C 5.822881 5.227454 6.663071 13.695302 6.055197 31 C 4.846018 4.735340 5.331352 12.482859 5.328994 32 H 2.100625 2.150666 6.334703 9.547745 1.081667 33 H 3.230928 2.150416 6.103810 12.181858 3.146738 34 H 3.243104 4.991745 1.871846 8.084178 4.357713 35 H 5.084457 6.085151 3.317763 10.924887 6.118965 36 H 6.860052 8.892972 3.349007 7.722101 8.169873 37 H 6.823485 9.041544 4.066006 5.637484 8.039281 38 H 7.994564 10.234992 5.828122 3.490093 9.041216 39 H 6.579916 8.606228 4.881068 3.490953 7.420786 40 H 5.109697 7.161944 2.511451 5.648264 6.180017 41 H 4.072231 4.329047 4.902318 10.586740 4.387570 42 H 6.987866 5.959540 8.262291 14.807527 6.901869 43 H 6.627993 5.917338 7.425744 14.614051 6.839274 44 H 3.262673 3.967541 4.052638 10.891573 4.125049 45 H 2.527345 4.201093 2.745517 9.134500 3.762613 46 H 5.591155 6.853119 2.959130 9.580196 6.575814 47 H 6.617723 7.836888 3.472850 10.541534 7.685003 48 H 6.028974 6.810033 4.157518 11.270944 6.880157 11 12 13 14 15 11 C 0.000000 12 C 2.515771 0.000000 13 C 3.324611 1.554222 0.000000 14 C 4.741728 2.544916 1.562860 0.000000 15 C 5.811133 3.913762 2.553552 1.532997 0.000000 16 C 5.413848 2.953155 2.505731 1.501884 2.481028 17 C 7.162729 4.732643 4.781304 3.914689 4.691835 18 C 6.619495 4.331708 4.226565 3.661955 4.345263 19 C 10.280783 8.883314 8.850639 8.888966 9.227992 20 C 7.321041 5.299351 5.225551 4.916098 5.463666 21 C 8.295327 6.323327 6.462109 6.129650 6.763728 22 C 9.166603 7.399344 7.522799 7.323878 7.871944 23 C 9.169348 7.597784 7.555068 7.514600 7.902863 24 C 8.297928 6.772598 6.532876 6.569563 6.831076 25 C 7.331645 5.582468 5.284242 5.209774 5.523478 26 C 3.187086 2.502826 1.520208 2.534755 3.001389 27 C 3.557515 3.558767 2.529382 3.631768 3.688123 28 C 4.185425 4.691582 3.804259 4.784190 4.697672 29 C 4.494135 5.048809 4.347020 5.135727 5.138160 30 C 4.200520 4.366726 3.844402 4.425717 4.666242 31 C 3.551877 3.092124 2.557076 3.118734 3.625089 32 H 3.131246 4.454037 5.157545 6.595830 7.552598 33 H 1.080664 2.847598 3.526517 4.801366 5.821333 34 H 4.364732 2.663510 1.921354 2.472135 3.048943 35 H 4.863030 2.745063 2.170143 1.093044 2.158205 36 H 8.081087 5.685940 5.840127 4.953267 5.697651 37 H 8.534821 6.468581 6.753670 6.299221 7.052475 38 H 9.998031 8.254010 8.482718 8.257841 8.857734 39 H 8.554631 7.242230 6.880373 7.045074 7.164543 40 H 6.798159 5.117206 4.578727 4.582192 4.735984 41 H 3.863763 3.802598 2.722959 3.875161 3.838173 42 H 5.318140 6.093956 5.431341 6.189486 6.109493 43 H 4.863894 5.049453 4.694523 5.099557 5.379637 44 H 2.727869 1.090508 2.193507 2.811142 4.225812 45 H 3.309895 1.091115 2.181702 2.753211 4.188189 46 H 5.988412 4.210903 2.772400 2.166508 1.092399 47 H 6.772867 4.711506 3.507575 2.172276 1.092945 48 H 5.768974 4.233588 2.815855 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726416 6.610153 5.692776 0.000000 20 C 3.590448 2.535615 1.466761 4.226118 0.000000 21 C 4.716930 3.032159 2.500745 3.716796 1.403202 22 C 5.971901 4.410158 3.771767 2.451250 2.424116 23 C 6.314502 5.205639 4.263852 1.428933 2.797185 24 C 5.532192 4.942879 3.760029 2.451195 2.424734 25 C 4.148584 3.760438 2.481919 3.717147 1.402993 26 C 3.850544 6.217397 5.715598 10.202032 6.705088 27 C 4.868772 7.214292 6.515892 10.419007 7.308428 28 C 6.129090 8.515549 7.875194 11.751058 8.693011 29 C 6.577131 8.977060 8.523960 12.809241 9.494924 30 C 5.864792 8.201908 7.933824 12.641620 9.044845 31 C 4.514013 6.830179 6.574585 11.406407 7.713089 32 H 6.758704 7.926858 7.031283 8.800909 7.105690 33 H 5.676864 7.564057 7.156354 11.193125 8.008723 34 H 2.412579 4.131547 3.108342 7.020823 3.706415 35 H 2.121051 4.272452 4.332268 9.781110 5.694181 36 H 3.491442 1.081058 2.215522 6.611646 2.942264 37 H 4.824479 2.746879 2.727973 4.584403 2.163215 38 H 6.862377 5.077625 4.648240 2.673125 3.409001 39 H 6.175216 5.882384 4.631249 2.673440 3.409764 40 H 3.766963 4.026882 2.681387 4.593311 2.152999 41 H 4.889190 7.110241 6.236236 9.646784 6.839684 42 H 7.644923 10.048578 9.603924 13.824361 10.567538 43 H 6.510092 8.765733 8.639059 13.542077 9.826075 44 H 3.359286 5.080074 4.953193 9.799771 6.063423 45 H 2.559112 3.872551 3.486214 8.044698 4.415632 46 H 2.756284 4.797751 4.168790 8.517909 5.050192 47 H 2.702930 4.532660 4.420974 9.432972 5.596820 48 H 3.435155 5.726837 5.396879 10.189251 6.502774 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411228 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967981 8.999645 8.949173 7.849382 6.649525 27 C 8.626952 9.520548 9.268553 8.057348 6.989099 28 C 10.013249 10.904850 10.627424 9.395431 8.354280 29 C 10.780191 11.772928 11.622209 10.443996 9.319453 30 C 10.267466 11.363566 11.376841 10.291304 9.073636 31 C 8.911903 10.034655 10.110748 9.076575 7.823967 32 H 7.865367 8.297398 8.020940 7.270780 6.783037 33 H 9.012764 9.970616 10.030377 9.139826 8.091143 34 H 5.029807 5.920529 5.767947 4.661173 3.470783 35 H 6.797959 8.064103 8.383658 7.524501 6.151327 36 H 2.940042 4.261536 5.278861 5.290432 4.290540 37 H 1.085433 2.135515 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144949 1.084694 41 H 8.174257 8.951523 8.567814 7.305549 6.341025 42 H 11.858756 12.839033 12.658809 11.460784 10.359796 43 H 11.003323 12.152303 12.248383 11.207896 9.956659 44 H 7.009002 8.164335 8.485001 7.726777 6.498035 45 H 5.334392 6.431924 6.740070 6.042500 4.861853 46 H 6.414693 7.393626 7.255644 6.089199 4.861877 47 H 6.811099 7.960422 8.092338 7.110074 5.798254 48 H 7.818068 8.910434 8.888895 7.764426 6.488268 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507309 5.412243 6.187570 6.972872 7.047393 33 H 3.029389 3.508760 3.876213 3.858891 3.416971 34 H 3.192586 3.612350 4.998958 5.878807 5.632094 35 H 2.761867 4.048081 5.009123 5.062323 4.101983 36 H 7.271816 8.289961 9.586953 10.019029 9.199576 37 H 8.272371 9.073389 10.446775 11.099638 10.461954 38 H 9.975266 10.539595 11.924886 12.764244 12.310587 39 H 8.075244 8.096810 9.378963 10.520009 10.510146 40 H 5.840283 6.067366 7.410391 8.422116 8.265125 41 H 2.147221 1.082981 2.149436 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383489 2.165420 1.084906 44 H 2.739428 3.977593 4.907962 4.960367 4.030941 45 H 3.453173 4.465101 5.683948 6.108621 5.413808 46 H 3.330032 3.685486 4.786073 5.491229 5.257722 47 H 4.009205 4.748952 5.679605 6.002460 5.433543 48 H 2.665091 3.207622 3.966937 4.283527 3.885932 31 32 33 34 35 31 C 0.000000 32 H 6.363746 0.000000 33 H 2.966035 4.162851 0.000000 34 H 4.428285 4.985615 4.936284 0.000000 35 H 2.822196 7.099963 4.713794 3.478325 0.000000 36 H 7.829357 8.731955 8.488241 5.171440 5.219357 37 H 9.082501 8.325748 9.186876 5.558691 6.815444 38 H 10.966884 9.046302 10.806830 6.942791 8.936767 39 H 9.374279 7.323891 9.421106 4.961527 8.060668 40 H 7.073764 6.435734 7.515776 2.703034 5.604242 41 H 3.371248 5.057632 4.094030 3.176230 4.531426 42 H 3.392061 7.729973 4.620944 6.934222 6.071508 43 H 2.137773 7.851835 3.940341 6.552802 4.572823 44 H 2.797354 5.163321 2.684262 3.641854 2.564920 45 H 4.096415 4.613588 3.793031 2.552826 3.055630 46 H 4.260104 7.310225 6.158644 2.615575 3.063796 47 H 4.433334 8.529888 6.745863 3.862379 2.517328 48 H 3.079620 7.765008 5.621523 3.717260 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324843 0.000000 38 H 4.726960 2.462525 0.000000 39 H 6.304211 4.963924 4.307899 0.000000 40 H 4.757363 4.302272 4.962781 2.477741 0.000000 41 H 8.185446 8.732002 9.991583 7.243196 5.377427 42 H 11.087161 12.184162 13.834832 11.494564 9.442835 43 H 9.714940 11.114609 13.068619 11.478512 9.188228 44 H 5.965984 7.011606 8.965300 8.253397 6.074678 45 H 4.771309 5.428337 7.243981 6.627378 4.575205 46 H 5.813987 6.860846 8.424720 6.308656 3.967748 47 H 5.432683 7.011833 8.900465 7.515363 5.117016 48 H 6.732074 8.111632 9.907423 8.018043 5.634607 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465624 5.956982 4.509838 0.000000 45 H 4.539663 7.164248 6.067670 1.773165 0.000000 46 H 3.523835 6.455142 6.092753 4.758797 4.400552 47 H 4.916974 6.925705 6.014404 4.911383 4.844921 48 H 3.563084 5.188410 4.586174 4.420202 4.745669 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327055 0.0737502 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8660429081 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8116364721 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= -0.000018 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 737. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 1096 307. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 737. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1715 1447. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000175 -0.000003057 -0.000001814 2 9 -0.000000391 -0.000001628 -0.000000970 3 9 0.000002242 0.000002616 0.000001219 4 8 0.000000651 0.000000779 0.000000185 5 7 -0.000002195 0.000000963 0.000000668 6 7 -0.000001907 0.000001209 0.000001307 7 7 -0.000002876 0.000002006 0.000001663 8 7 0.000000342 -0.000000906 -0.000000654 9 7 0.000000072 0.000001983 0.000001177 10 6 -0.000002788 0.000002413 0.000002177 11 6 -0.000002438 0.000001205 0.000001317 12 6 -0.000001503 -0.000000544 -0.000000069 13 6 0.000000247 -0.000000105 -0.000000181 14 6 0.000000773 -0.000001309 -0.000000939 15 6 0.000002288 -0.000000995 -0.000001020 16 6 0.000000284 -0.000001700 -0.000001200 17 6 -0.000000467 -0.000002493 -0.000001677 18 6 0.000000031 -0.000001417 -0.000000698 19 6 0.000000167 0.000001417 0.000000914 20 6 0.000000035 -0.000000666 -0.000000352 21 6 -0.000000719 -0.000000994 -0.000000696 22 6 -0.000000457 -0.000000488 -0.000000171 23 6 -0.000000068 0.000000740 0.000000493 24 6 0.000000769 0.000001093 0.000000594 25 6 0.000000754 0.000000368 0.000000125 26 6 0.000000460 0.000000197 0.000000036 27 6 0.000001337 0.000001240 0.000000479 28 6 0.000001204 0.000001609 0.000000962 29 6 0.000001212 0.000000868 0.000000264 30 6 0.000000557 -0.000000247 -0.000000231 31 6 -0.000000077 -0.000000490 -0.000000300 32 1 -0.000002986 0.000003063 0.000002452 33 1 -0.000002261 0.000000702 0.000000918 34 1 0.000000630 0.000000320 0.000000361 35 1 0.000000326 -0.000001958 -0.000001352 36 1 -0.000000621 -0.000003158 -0.000001864 37 1 -0.000001293 -0.000001860 -0.000000966 38 1 -0.000001219 -0.000000670 -0.000000216 39 1 0.000001364 0.000001915 0.000001004 40 1 0.000001318 0.000000714 0.000000182 41 1 0.000001427 0.000001855 0.000000916 42 1 0.000001349 0.000001142 0.000000512 43 1 0.000000125 -0.000000817 -0.000000539 44 1 -0.000001881 -0.000001015 -0.000000401 45 1 -0.000001704 -0.000000538 -0.000000025 46 1 0.000002734 -0.000000441 -0.000000760 47 1 0.000002721 -0.000001960 -0.000001734 48 1 0.000002607 -0.000000958 -0.000001097 ------------------------------------------------------------------- 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 0.000000292 RMS 0.000000058 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= -6.41D-11 DEPred=-1.67D-11 R= 3.84D+00 Trust test= 3.84D+00 RLast= 9.96D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-5.67922295D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.39759513D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003373 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 0.00000 0.00000 0.00000 0.00000 3.27922 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R4 2.54428 0.00000 0.00000 0.00000 0.00000 2.54429 R5 2.65515 0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.84976 0.00000 0.00000 0.00000 0.00000 1.84976 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54119 -0.00000 0.00000 -0.00000 -0.00000 2.54119 R9 2.72580 0.00000 0.00000 0.00000 0.00000 2.72580 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49830 -0.00000 0.00000 -0.00000 -0.00000 2.49830 R13 2.46475 -0.00000 0.00000 -0.00000 -0.00000 2.46475 R14 2.60059 0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70029 -0.00000 0.00000 0.00000 0.00000 2.70029 R33 2.65167 -0.00000 0.00000 -0.00000 -0.00000 2.65167 R34 2.65127 -0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65140 -0.00000 0.00000 -0.00000 -0.00000 2.65140 R38 2.05055 -0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64971 -0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 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 1.56443 0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85047 0.00000 0.00000 0.00000 0.00000 1.85047 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11243 0.00000 0.00000 0.00000 0.00000 2.11244 A5 2.25108 -0.00000 0.00000 -0.00000 -0.00000 2.25108 A6 1.78642 -0.00000 0.00000 -0.00000 -0.00000 1.78642 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96125 0.00000 0.00000 0.00000 0.00000 1.96125 A9 2.01067 -0.00000 0.00000 0.00000 0.00000 2.01067 A10 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15103 -0.00000 0.00000 -0.00000 -0.00000 2.15103 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 -0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 -0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90267 -0.00000 0.00000 -0.00000 -0.00000 1.90267 A17 1.86640 -0.00000 0.00000 0.00000 0.00000 1.86640 A18 1.93475 -0.00000 0.00000 -0.00000 -0.00000 1.93474 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89779 0.00000 0.00000 -0.00000 -0.00000 1.89779 A21 1.91674 0.00000 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0.00000 0.00000 -0.00000 -0.00000 0.00100 D104 3.13693 -0.00000 0.00000 -0.00000 -0.00000 3.13693 D105 -0.02773 -0.00000 0.00000 -0.00000 -0.00000 -0.02773 D106 3.10241 -0.00000 0.00000 -0.00000 -0.00000 3.10240 D107 -3.13142 0.00000 0.00000 0.00000 0.00000 -3.13141 D108 -0.00128 -0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.13922 -0.00000 0.00000 -0.00000 -0.00000 3.13922 D110 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D111 0.00334 -0.00000 0.00000 -0.00000 -0.00000 0.00334 D112 -3.13584 0.00000 0.00000 0.00000 0.00000 -3.13584 D113 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D114 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D115 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 D116 3.14016 -0.00000 0.00000 -0.00000 -0.00000 3.14016 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D120 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13079 -0.00000 0.00000 -0.00000 -0.00000 3.13078 D122 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000191 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.470659D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995441 7.984302 6.706316 2 9 0 -2.014302 10.796732 2.824210 3 9 0 2.463746 9.476365 0.054285 4 8 0 1.049216 8.394193 4.507369 5 7 0 1.083032 11.160041 5.095507 6 7 0 2.108703 10.875576 5.924527 7 7 0 2.700844 12.490063 4.453912 8 7 0 -0.529432 7.361494 6.476605 9 7 0 3.814982 4.264220 11.912592 10 6 0 3.051101 11.699999 5.501638 11 6 0 1.454049 12.115010 4.224472 12 6 0 -0.144468 10.404107 5.144608 13 6 0 -0.084088 9.167659 4.204844 14 6 0 -1.387652 8.322017 4.372606 15 6 0 -1.376624 7.099753 3.447388 16 6 0 -1.519683 7.874236 5.800091 17 6 0 -2.201415 7.296722 8.061962 18 6 0 -0.888169 7.035720 7.764636 19 6 0 3.016083 4.736445 11.211060 20 6 0 0.111761 6.450621 8.664184 21 6 0 -0.089854 6.417309 10.052427 22 6 0 0.857271 5.852852 10.892014 23 6 0 2.034524 5.316013 10.349380 24 6 0 2.251843 5.351017 8.964598 25 6 0 1.295140 5.914782 8.134202 26 6 0 0.062860 9.644519 2.768862 27 6 0 1.203654 9.323511 2.033392 28 6 0 1.350577 9.800497 0.738775 29 6 0 0.394185 10.599688 0.128432 30 6 0 -0.749340 10.926287 0.851623 31 6 0 -0.894013 10.448219 2.145032 32 1 0 4.024369 11.736143 5.972217 33 1 0 0.792756 12.501760 3.462271 34 1 0 0.850018 7.941961 5.352328 35 1 0 -2.242497 8.956742 4.125404 36 1 0 -2.739546 7.104417 8.979633 37 1 0 -0.985671 6.851880 10.484660 38 1 0 0.697493 5.832422 11.965098 39 1 0 3.163805 4.934618 8.549072 40 1 0 1.454548 5.937027 7.061516 41 1 0 1.972613 8.706133 2.481047 42 1 0 0.543396 10.955663 -0.885222 43 1 0 -1.529818 11.547838 0.425537 44 1 0 -0.974930 11.057084 4.874125 45 1 0 -0.276421 10.078951 6.177757 46 1 0 -0.498367 6.482902 3.651091 47 1 0 -2.273726 6.494756 3.601388 48 1 0 -1.346468 7.412748 2.400486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893173 0.000000 3 F 8.733756 5.428514 0.000000 4 O 4.621973 4.241504 4.796035 0.000000 5 N 5.414237 3.858012 5.491361 2.827890 0.000000 6 N 5.918019 5.159201 6.045129 3.047640 1.349147 7 N 7.604135 5.268386 5.338099 4.416659 2.190415 8 N 2.553793 5.229310 7.394457 2.726992 4.351601 9 N 9.344848 12.619546 13.023507 8.918714 10.074153 10 C 7.198495 5.800243 5.912967 3.990547 2.080816 11 C 6.558983 3.965860 5.037101 3.753451 1.344738 12 C 4.052460 3.005775 5.794383 2.422954 1.442429 13 C 4.016675 2.878498 4.879948 1.405044 2.474880 14 C 2.853987 2.985705 5.900312 2.441659 3.831611 15 C 3.744811 3.802977 5.648882 2.946835 5.025150 16 C 1.735287 4.200179 7.172783 2.922452 4.250538 17 C 1.714940 6.302311 9.520371 4.940261 5.874749 18 C 2.541740 6.310404 8.754519 4.026003 5.293384 19 C 8.184113 11.505264 12.134478 7.885883 9.077404 20 C 3.979965 7.583806 9.424294 4.683525 5.988110 21 C 4.700464 8.667754 10.762971 5.996100 6.959902 22 C 6.075074 9.888242 11.539800 6.874514 7.862361 23 C 6.759603 10.151820 11.112234 6.676460 7.915882 24 C 6.290311 9.249874 9.821256 5.529387 7.076775 25 C 4.973012 7.936110 8.907052 4.400213 6.065591 26 C 5.254814 2.375976 3.627872 2.357673 2.958180 27 C 6.423558 3.626432 2.351183 2.647271 3.572665 28 C 7.602499 4.082148 1.346378 4.033709 4.571766 29 C 7.848463 3.620339 2.355936 4.946551 5.045823 30 C 6.926593 2.346916 3.614131 4.796956 4.628474 31 C 5.593943 1.355652 4.073115 3.684536 3.622251 32 H 7.993307 6.874445 6.524114 4.708073 3.122817 33 H 6.729168 3.345716 4.853822 4.246188 2.133525 34 H 4.077086 4.769216 5.746979 0.978850 3.236709 35 H 2.858964 2.265114 6.244416 3.361210 4.105455 36 H 2.451050 7.214457 10.600105 6.001615 6.793130 37 H 4.426899 8.677697 11.295092 6.499807 7.202968 38 H 6.776661 10.749606 12.580360 7.893295 8.701923 39 H 7.115661 9.692843 9.658103 5.724989 7.417049 40 H 4.911202 7.321503 7.914965 3.567299 5.593129 41 H 6.561669 4.514848 2.592999 2.248544 3.694377 42 H 8.887284 4.508544 2.599758 5.991413 6.008502 43 H 7.368516 2.559789 4.514131 5.766997 5.365258 44 H 4.108695 2.313056 6.128133 3.364917 2.072394 45 H 3.472752 3.844699 6.735616 2.717704 2.046492 46 H 4.221846 4.646603 5.538226 2.604086 5.144200 47 H 3.518550 4.379304 6.626882 3.933269 5.938442 48 H 4.646070 3.475183 4.927566 3.337888 5.216111 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428693 6.389694 0.000000 9 N 9.081759 11.159646 7.616889 0.000000 10 C 1.321598 1.358164 5.709063 9.847571 0.000000 11 C 2.203397 1.322046 5.621585 11.239044 2.086615 12 C 2.430502 3.595007 3.343636 9.958969 3.466766 13 C 3.268428 4.342378 2.936233 9.932565 4.233654 14 C 4.599307 5.839093 2.466973 10.019207 5.691046 15 C 5.704433 6.833320 3.156326 10.327279 6.707231 16 C 4.710490 6.397726 1.304289 8.879951 5.968048 17 C 5.996161 8.001309 2.305012 7.760184 7.316627 18 C 5.206894 7.320640 1.376171 6.856120 6.511107 19 C 8.152282 10.289656 6.471215 1.163350 9.004988 20 C 5.574381 7.804140 2.454857 5.389467 6.796866 21 C 6.461374 8.718354 3.724408 4.831537 7.647359 22 C 7.174243 9.428705 4.867729 3.509044 8.249738 23 C 7.105883 9.309539 5.075062 2.592283 8.080180 24 C 6.307398 8.456587 4.238823 3.509302 7.276020 25 C 5.491268 7.665171 2.858263 4.832204 6.594128 26 C 3.957170 4.230303 4.394357 11.253170 4.541216 27 C 4.285901 4.257645 5.157057 11.402370 4.592328 28 C 5.350007 4.781132 6.511978 12.711328 5.402291 29 C 6.050653 5.253947 7.185977 13.809650 6.094360 30 C 5.822829 5.227394 6.663073 13.695299 6.055131 31 C 4.845981 4.735298 5.331352 12.482857 5.328948 32 H 2.100625 2.150666 6.334751 9.547855 1.081667 33 H 3.230929 2.150416 6.103829 12.181907 3.146738 34 H 3.243115 4.991786 1.871850 8.084174 4.357741 35 H 5.084458 6.085137 3.317763 10.924885 6.118958 36 H 6.860090 8.892984 3.349006 7.722099 8.169909 37 H 6.823495 9.041538 4.066001 5.637486 8.039297 38 H 7.994587 10.235014 5.828119 3.490094 9.041253 39 H 6.580004 8.606358 4.881070 3.490950 7.420912 40 H 5.109787 7.162062 2.511455 5.648263 6.180133 41 H 4.072169 4.329046 4.902323 10.586735 4.387521 42 H 6.987795 5.959472 8.262294 14.807523 6.901782 43 H 6.627946 5.917271 7.425744 14.614049 6.839208 44 H 3.262681 3.967533 4.052628 10.891569 4.125050 45 H 2.527361 4.201095 2.745524 9.134496 3.762623 46 H 5.591146 6.853134 2.959125 9.580185 6.575815 47 H 6.617722 7.836889 3.472847 10.541526 7.685003 48 H 6.028952 6.810024 4.157514 11.270935 6.880137 11 12 13 14 15 11 C 0.000000 12 C 2.515770 0.000000 13 C 3.324624 1.554222 0.000000 14 C 4.741730 2.544915 1.562861 0.000000 15 C 5.811141 3.913760 2.553551 1.532996 0.000000 16 C 5.413854 2.953154 2.505732 1.501884 2.481028 17 C 7.162726 4.732634 4.781301 3.914689 4.691841 18 C 6.619512 4.331705 4.226563 3.661955 4.345264 19 C 10.280836 8.883316 8.850637 8.888963 9.227984 20 C 7.321071 5.299350 5.225550 4.916097 5.463664 21 C 8.295330 6.323308 6.462096 6.129646 6.763730 22 C 9.166618 7.399329 7.522788 7.323874 7.871944 23 C 9.169395 7.597786 7.555066 7.514598 7.902857 24 C 8.298004 6.772617 6.532885 6.569563 6.831065 25 C 7.331716 5.582488 5.284253 5.209775 5.523468 26 C 3.187088 2.502824 1.520208 2.534757 3.001390 27 C 3.557526 3.558762 2.529381 3.631773 3.688132 28 C 4.185422 4.691574 3.804258 4.784195 4.697683 29 C 4.494112 5.048804 4.347020 5.135731 5.138169 30 C 4.200487 4.366723 3.844402 4.425719 4.666246 31 C 3.551853 3.092123 2.557076 3.118734 3.625089 32 H 3.131246 4.454039 5.157532 6.595831 7.552589 33 H 1.080664 2.847595 3.526542 4.801369 5.821349 34 H 4.364773 2.663514 1.921356 2.472137 3.048941 35 H 4.863015 2.745062 2.170144 1.093044 2.158205 36 H 8.081079 5.685929 5.840123 4.953268 5.697658 37 H 8.534795 6.468546 6.753649 6.299214 7.052480 38 H 9.998029 8.253986 8.482702 8.257836 8.857735 39 H 8.554733 7.242261 6.880390 7.045076 7.164529 40 H 6.798256 5.117244 4.578751 4.582195 4.735967 41 H 3.863791 3.802592 2.722958 3.875167 3.838184 42 H 5.318114 6.093950 5.431341 6.189490 6.109503 43 H 4.863851 5.049451 4.694523 5.099557 5.379639 44 H 2.727856 1.090508 2.193504 2.811130 4.225801 45 H 3.309891 1.091115 2.181703 2.753220 4.188195 46 H 5.988433 4.210901 2.772398 2.166508 1.092399 47 H 6.772871 4.711506 3.507575 2.172276 1.092945 48 H 5.768976 4.233585 2.815853 2.172032 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726415 6.610153 5.692775 0.000000 20 C 3.590448 2.535615 1.466760 4.226117 0.000000 21 C 4.716927 3.032162 2.500745 3.716797 1.403202 22 C 5.971899 4.410160 3.771767 2.451250 2.424116 23 C 6.314501 5.205639 4.263852 1.428933 2.797185 24 C 5.532191 4.942877 3.760028 2.451194 2.424733 25 C 4.148585 3.760435 2.481918 3.717147 1.402993 26 C 3.850545 6.217395 5.715597 10.202030 6.705087 27 C 4.868776 7.214293 6.515893 10.419005 7.308429 28 C 6.129094 8.515551 7.875195 11.751055 8.693011 29 C 6.577134 8.977061 8.523961 12.809239 9.494924 30 C 5.864792 8.201906 7.933823 12.641618 9.044844 31 C 4.514013 6.830175 6.574583 11.406405 7.713087 32 H 6.758733 7.926909 7.031343 8.801017 7.105768 33 H 5.676862 7.564036 7.156358 11.193169 8.008742 34 H 2.412583 4.131549 3.108343 7.020820 3.706415 35 H 2.121051 4.272452 4.332268 9.781109 5.694181 36 H 3.491443 1.081058 2.215521 6.611643 2.942262 37 H 4.824475 2.746886 2.727972 4.584403 2.163214 38 H 6.862374 5.077629 4.648240 2.673126 3.409001 39 H 6.175217 5.882381 4.631248 2.673439 3.409764 40 H 3.766964 4.026876 2.681386 4.593311 2.152999 41 H 4.889196 7.110243 6.236238 9.646781 6.839685 42 H 7.644927 10.048579 9.603925 13.824359 10.567539 43 H 6.510092 8.765730 8.639057 13.542075 9.826073 44 H 3.359269 5.080048 4.953176 9.799766 6.063410 45 H 2.559121 3.872549 3.486213 8.044694 4.415630 46 H 2.756283 4.797756 4.168790 8.517899 5.050188 47 H 2.702931 4.532670 4.420977 9.432966 5.596820 48 H 3.435155 5.726841 5.396879 10.189243 6.502772 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411227 1.403059 0.000000 24 C 2.793545 2.431378 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967969 8.999634 8.949172 7.849391 6.649535 27 C 8.626940 9.520537 9.268551 8.057358 6.989112 28 C 10.013237 10.904839 10.627423 9.395441 8.354292 29 C 10.780179 11.772918 11.622208 10.444006 9.319464 30 C 10.267454 11.363556 11.376839 10.291312 9.073646 31 C 8.911891 10.034645 10.110747 9.076583 7.823976 32 H 7.865428 8.297472 8.021042 7.270903 6.783150 33 H 9.012753 9.970618 10.030415 9.139894 8.091206 34 H 5.029797 5.920520 5.767945 4.661180 3.470794 35 H 6.797955 8.064100 8.383657 7.524503 6.151330 36 H 2.940046 4.261538 5.278859 5.290426 4.290533 37 H 1.085433 2.135516 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144950 1.084695 41 H 8.174245 8.951512 8.567813 7.305560 6.341039 42 H 11.858745 12.839022 12.658807 11.460794 10.359807 43 H 11.003310 12.152292 12.248381 11.207904 9.956667 44 H 7.008972 8.164311 8.484994 7.726787 6.498045 45 H 5.334370 6.431904 6.740066 6.042513 4.861870 46 H 6.414693 7.393624 7.255636 6.089185 4.861863 47 H 6.811108 7.960427 8.092333 7.110059 5.798239 48 H 7.818068 8.910432 8.888888 7.764416 6.488258 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789203 2.385327 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507261 5.412169 6.187472 6.972775 7.047315 33 H 3.029421 3.508818 3.876263 3.858914 3.416966 34 H 3.192587 3.612350 4.998958 5.878808 5.632095 35 H 2.761868 4.048084 5.009127 5.062326 4.101984 36 H 7.271814 8.289961 9.586954 10.019029 9.199574 37 H 8.272350 9.073369 10.446754 11.099618 10.461933 38 H 9.975249 10.539577 11.924868 12.764227 12.310570 39 H 8.075261 8.096830 9.378982 10.520028 10.510163 40 H 5.840305 6.067392 7.410416 8.422139 8.265144 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413271 3.873590 3.383488 2.165421 1.084906 44 H 2.739430 3.977595 4.907964 4.960371 4.030946 45 H 3.453173 4.465094 5.683940 6.108617 5.413809 46 H 3.330034 3.685497 4.786086 5.491239 5.257726 47 H 4.009207 4.748961 5.679617 6.002469 5.433547 48 H 2.665092 3.207631 3.966949 4.283537 3.885936 31 32 33 34 35 31 C 0.000000 32 H 6.363693 0.000000 33 H 2.966031 4.162851 0.000000 34 H 4.428286 4.985638 4.936331 0.000000 35 H 2.822195 7.099958 4.713773 3.478328 0.000000 36 H 7.829353 8.732010 8.488213 5.171440 5.219359 37 H 9.082480 8.325783 9.186833 5.558674 6.815438 38 H 10.966868 9.046362 10.806814 6.942777 8.936763 39 H 9.374295 7.324035 9.421203 4.961542 8.060671 40 H 7.073783 6.435861 7.515867 2.703062 5.604246 41 H 3.371248 5.057563 4.094100 3.176229 4.531430 42 H 3.392062 7.729864 4.620962 6.934223 6.071512 43 H 2.137773 7.851759 3.940314 6.552803 4.572822 44 H 2.797358 5.163325 2.684239 3.641854 2.564906 45 H 4.096419 4.613602 3.793020 2.552826 3.055644 46 H 4.260104 7.310220 6.158678 2.615570 3.063796 47 H 4.433334 8.529887 6.745870 3.862378 2.517328 48 H 3.079620 7.764980 5.621541 3.717256 2.482363 36 37 38 39 40 36 H 0.000000 37 H 2.324857 0.000000 38 H 4.726966 2.462526 0.000000 39 H 6.304202 4.963924 4.307898 0.000000 40 H 4.757352 4.302271 4.962781 2.477742 0.000000 41 H 8.185448 8.731982 9.991565 7.243217 5.377456 42 H 11.087162 12.184141 13.834814 11.494583 9.442857 43 H 9.714936 11.114588 13.068603 11.478528 9.188246 44 H 5.965956 7.011559 8.965266 8.253420 6.074704 45 H 4.771305 5.428300 7.243952 6.627402 4.575240 46 H 5.813994 6.860851 8.424721 6.308637 3.967727 47 H 5.432696 7.011851 8.900476 7.515341 5.116988 48 H 6.732081 8.111635 9.907423 8.018030 5.634594 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523287 0.000000 44 H 4.465624 5.956985 4.509842 0.000000 45 H 4.539652 7.164244 6.067674 1.773165 0.000000 46 H 3.523847 6.455153 6.092755 4.758788 4.400553 47 H 4.916985 6.925716 6.014405 4.911370 4.844931 48 H 3.563093 5.188421 4.586176 4.420194 4.745674 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327059 0.0737500 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8660655799 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8116590851 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= 0.000024 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 4.00D-15 for 2031. 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 3.89D-15 for 2031. Iteration 1 A^-1*A deviation from orthogonality is 2.84D-15 for 2789 2670. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 A.U. after 4 cycles NFock= 4 Conv=0.51D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000210 -0.000002984 -0.000001935 2 9 -0.000000642 -0.000001555 -0.000000842 3 9 0.000001933 0.000002655 0.000001407 4 8 0.000000603 0.000000686 0.000000595 5 7 -0.000001924 0.000000341 0.000000925 6 7 -0.000002595 0.000001649 0.000001410 7 7 -0.000002797 0.000002271 0.000002220 8 7 0.000000653 -0.000000900 -0.000000631 9 7 0.000000194 0.000001960 0.000001302 10 6 -0.000002609 0.000002267 0.000001558 11 6 -0.000002213 0.000001176 0.000000943 12 6 -0.000001401 -0.000000170 0.000000129 13 6 0.000000031 -0.000000257 -0.000000041 14 6 0.000000758 -0.000001296 -0.000000996 15 6 0.000002309 -0.000001333 -0.000001292 16 6 0.000000360 -0.000001479 -0.000001031 17 6 -0.000000254 -0.000002607 -0.000001437 18 6 -0.000000082 -0.000001352 -0.000001031 19 6 0.000000032 0.000001385 0.000000828 20 6 0.000000030 -0.000000692 -0.000000522 21 6 -0.000000660 -0.000001131 -0.000000381 22 6 -0.000000936 -0.000000249 -0.000000062 23 6 0.000000245 0.000000655 0.000000344 24 6 0.000000853 0.000001084 0.000000508 25 6 0.000000780 0.000000458 0.000000124 26 6 0.000000536 0.000000165 -0.000000004 27 6 0.000001014 0.000001284 0.000000684 28 6 0.000001801 0.000001542 0.000000464 29 6 0.000001010 0.000000847 0.000000470 30 6 0.000000349 -0.000000188 -0.000000236 31 6 0.000000413 -0.000000592 -0.000000465 32 1 -0.000003052 0.000003023 0.000002513 33 1 -0.000002354 0.000000670 0.000000790 34 1 0.000000443 0.000000624 -0.000000012 35 1 0.000000385 -0.000001999 -0.000001304 36 1 -0.000000774 -0.000003121 -0.000001913 37 1 -0.000001293 -0.000001907 -0.000000970 38 1 -0.000001238 -0.000000691 -0.000000209 39 1 0.000001387 0.000001944 0.000000963 40 1 0.000001345 0.000000693 0.000000237 41 1 0.000001481 0.000001834 0.000000911 42 1 0.000001385 0.000001143 0.000000450 43 1 0.000000189 -0.000000819 -0.000000557 44 1 -0.000001780 -0.000001023 -0.000000244 45 1 -0.000001712 -0.000000741 -0.000000151 46 1 0.000002686 -0.000000421 -0.000000756 47 1 0.000002735 -0.000001890 -0.000001696 48 1 0.000002586 -0.000000959 -0.000001058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003121 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 0.000000311 RMS 0.000000065 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= 4.91D-11 DEPred=-2.47D-11 R=-1.99D+00 Trust test=-1.99D+00 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-5.69927059D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.39759568D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002924 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 -0.00000 0.00000 -0.00000 -0.00000 3.27922 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R4 2.54429 -0.00000 0.00000 -0.00000 -0.00000 2.54428 R5 2.65515 -0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.84976 -0.00000 0.00000 -0.00000 -0.00000 1.84976 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54119 0.00000 0.00000 0.00000 0.00000 2.54119 R9 2.72580 -0.00000 0.00000 -0.00000 -0.00000 2.72580 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49830 0.00000 0.00000 0.00000 0.00000 2.49830 R13 2.46475 0.00000 0.00000 0.00000 0.00000 2.46475 R14 2.60059 -0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 -0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70029 0.00000 0.00000 -0.00000 -0.00000 2.70029 R33 2.65167 0.00000 0.00000 0.00000 0.00000 2.65167 R34 2.65127 0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65140 0.00000 0.00000 0.00000 0.00000 2.65140 R38 2.05055 0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64971 0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 -0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 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 1.56443 -0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85047 -0.00000 0.00000 -0.00000 -0.00000 1.85047 A3 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11244 -0.00000 0.00000 -0.00000 -0.00000 2.11243 A5 2.25108 0.00000 0.00000 0.00000 0.00000 2.25108 A6 1.78642 0.00000 0.00000 0.00000 0.00000 1.78642 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96125 -0.00000 0.00000 -0.00000 -0.00000 1.96125 A9 2.01067 0.00000 0.00000 -0.00000 -0.00000 2.01067 A10 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A11 2.15103 0.00000 0.00000 0.00000 0.00000 2.15103 A12 1.92757 -0.00000 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 1.94258 -0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90267 0.00000 0.00000 0.00000 0.00000 1.90267 A17 1.86640 0.00000 0.00000 -0.00000 -0.00000 1.86640 A18 1.93474 0.00000 0.00000 0.00000 0.00000 1.93475 A19 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91787 A20 1.89779 0.00000 0.00000 0.00000 0.00000 1.89779 A21 1.91674 -0.00000 0.00000 -0.00000 -0.00000 1.91674 A22 1.93029 -0.00000 0.00000 0.00000 0.00000 1.93029 A23 1.87349 0.00000 0.00000 0.00000 0.00000 1.87349 A24 1.91044 0.00000 0.00000 0.00000 0.00000 1.91044 A25 1.90219 -0.00000 0.00000 0.00000 0.00000 1.90219 A26 1.93024 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A27 1.93973 0.00000 0.00000 0.00000 0.00000 1.93973 A28 1.91418 -0.00000 0.00000 -0.00000 -0.00000 1.91418 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91405 0.00000 0.00000 -0.00000 -0.00000 1.91405 A31 1.90935 -0.00000 0.00000 0.00000 0.00000 1.90935 A32 1.89583 0.00000 0.00000 -0.00000 -0.00000 1.89582 A33 1.92139 0.00000 0.00000 -0.00000 -0.00000 1.92139 A34 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A35 1.92829 -0.00000 0.00000 -0.00000 -0.00000 1.92829 A36 1.89764 0.00000 0.00000 0.00000 0.00000 1.89764 A37 1.89452 0.00000 0.00000 0.00000 0.00000 1.89452 A38 1.89240 0.00000 0.00000 0.00000 0.00000 1.89240 A39 1.98203 0.00000 0.00000 0.00000 0.00000 1.98203 A40 2.15582 -0.00000 0.00000 -0.00000 -0.00000 2.15581 A41 2.14534 -0.00000 0.00000 0.00000 0.00000 2.14534 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10815 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A44 2.24822 0.00000 0.00000 0.00000 0.00000 2.24822 A45 1.99045 0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08372 -0.00000 0.00000 0.00000 0.00000 2.08372 A47 2.20895 -0.00000 0.00000 -0.00000 -0.00000 2.20894 A48 2.11562 -0.00000 0.00000 -0.00000 -0.00000 2.11562 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07813 0.00000 0.00000 -0.00000 -0.00000 2.07813 A51 2.10696 0.00000 0.00000 0.00000 0.00000 2.10696 A52 2.09791 0.00000 0.00000 0.00000 0.00000 2.09791 A53 2.07814 -0.00000 0.00000 -0.00000 -0.00000 2.07814 A54 2.08860 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A55 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A56 2.09302 0.00000 0.00000 -0.00000 -0.00000 2.09302 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09348 0.00000 0.00000 0.00000 0.00000 2.09348 A59 2.09722 0.00000 0.00000 -0.00000 -0.00000 2.09722 A60 2.08824 -0.00000 0.00000 -0.00000 -0.00000 2.08824 A61 2.09302 0.00000 0.00000 0.00000 0.00000 2.09302 A62 2.10192 -0.00000 0.00000 -0.00000 -0.00000 2.10192 A63 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A64 2.08254 0.00000 0.00000 0.00000 0.00000 2.08254 A65 2.09345 -0.00000 0.00000 -0.00000 -0.00000 2.09345 A66 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A67 2.13671 -0.00000 0.00000 -0.00000 -0.00000 2.13671 A68 2.04572 -0.00000 0.00000 -0.00000 -0.00000 2.04572 A69 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08747 -0.00000 0.00000 0.00000 0.00000 2.08747 A71 2.10189 -0.00000 0.00000 -0.00000 -0.00000 2.10189 A72 2.07048 0.00000 0.00000 0.00000 0.00000 2.07048 A73 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A74 2.13573 -0.00000 0.00000 -0.00000 -0.00000 2.13573 A75 2.06327 0.00000 0.00000 0.00000 0.00000 2.06327 A76 2.10042 -0.00000 0.00000 -0.00000 -0.00000 2.10042 A77 2.11950 -0.00000 0.00000 -0.00000 -0.00000 2.11950 A78 2.08233 -0.00000 0.00000 -0.00000 -0.00000 2.08233 A79 2.11930 -0.00000 0.00000 -0.00000 -0.00000 2.11929 A80 2.08156 0.00000 0.00000 0.00000 0.00000 2.08156 A81 2.08326 -0.00000 0.00000 -0.00000 -0.00000 2.08326 A82 2.05437 -0.00000 0.00000 0.00000 0.00000 2.05437 A83 2.14550 0.00000 0.00000 0.00000 0.00000 2.14550 A84 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14206 -0.00000 0.00000 -0.00000 -0.00000 3.14206 D1 0.00074 -0.00000 0.00000 -0.00000 -0.00000 0.00074 D2 3.14060 -0.00000 0.00000 -0.00001 -0.00001 3.14059 D3 0.00746 0.00000 0.00000 0.00000 0.00000 0.00746 D4 -3.10984 0.00000 0.00000 -0.00000 -0.00000 -3.10984 D5 1.28385 0.00000 0.00000 0.00000 0.00000 1.28385 D6 -0.82652 -0.00000 0.00000 0.00000 0.00000 -0.82652 D7 -2.93370 0.00000 0.00000 0.00000 0.00000 -2.93370 D8 0.00848 -0.00000 0.00000 -0.00000 -0.00000 0.00848 D9 3.06138 -0.00000 0.00000 0.00000 0.00000 3.06138 D10 -0.01004 -0.00000 0.00000 -0.00000 -0.00000 -0.01004 D11 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D12 -3.05384 -0.00000 0.00000 -0.00001 -0.00001 -3.05385 D13 0.09595 -0.00000 0.00000 -0.00001 -0.00001 0.09595 D14 -1.55450 -0.00000 0.00000 -0.00003 -0.00003 -1.55453 D15 2.58924 -0.00000 0.00000 -0.00004 -0.00004 2.58921 D16 0.54035 -0.00000 0.00000 -0.00004 -0.00004 0.54031 D17 1.47965 -0.00000 0.00000 -0.00002 -0.00002 1.47963 D18 -0.65979 -0.00000 0.00000 -0.00003 -0.00003 -0.65982 D19 -2.70869 -0.00000 0.00000 -0.00003 -0.00003 -2.70872 D20 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00449 D21 3.12921 -0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D23 -3.13479 0.00000 0.00000 -0.00000 -0.00000 -3.13479 D24 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D25 3.13966 0.00000 0.00000 0.00000 0.00000 3.13966 D26 -0.00881 0.00000 0.00000 0.00000 0.00000 -0.00881 D27 3.13451 0.00000 0.00000 0.00001 0.00001 3.13451 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13811 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0.00000 -0.00000 -0.00000 0.03241 D103 0.00100 -0.00000 0.00000 0.00000 0.00000 0.00100 D104 3.13693 0.00000 0.00000 0.00000 0.00000 3.13693 D105 -0.02773 0.00000 0.00000 0.00000 0.00000 -0.02773 D106 3.10240 0.00000 0.00000 0.00000 0.00000 3.10241 D107 -3.13141 -0.00000 0.00000 -0.00000 -0.00000 -3.13141 D108 -0.00128 0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.13922 0.00000 0.00000 0.00000 0.00000 3.13922 D110 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D111 0.00334 0.00000 0.00000 0.00000 0.00000 0.00334 D112 -3.13584 -0.00000 0.00000 -0.00000 -0.00000 -3.13584 D113 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D114 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D115 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 D116 3.14016 0.00000 0.00000 0.00000 0.00000 3.14016 D117 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D120 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D121 3.13078 0.00000 0.00000 0.00000 0.00000 3.13079 D122 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D123 -0.00976 0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000164 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.032666D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995442 7.984298 6.706313 2 9 0 -2.014305 10.796744 2.824212 3 9 0 2.463719 9.476343 0.054263 4 8 0 1.049213 8.394201 4.507364 5 7 0 1.083042 11.160031 5.095516 6 7 0 2.108684 10.875573 5.924574 7 7 0 2.700887 12.490023 4.453944 8 7 0 -0.529430 7.361504 6.476603 9 7 0 3.814991 4.264241 11.912594 10 6 0 3.051105 11.699975 5.501695 11 6 0 1.454095 12.114977 4.224472 12 6 0 -0.144469 10.404113 5.144603 13 6 0 -0.084092 9.167666 4.204839 14 6 0 -1.387655 8.322023 4.372603 15 6 0 -1.376630 7.099759 3.447386 16 6 0 -1.519682 7.874242 5.800089 17 6 0 -2.201415 7.296718 8.061957 18 6 0 -0.888167 7.035723 7.764632 19 6 0 3.016091 4.736462 11.211060 20 6 0 0.111764 6.450628 8.664181 21 6 0 -0.089866 6.417285 10.052421 22 6 0 0.857261 5.852832 10.892008 23 6 0 2.034532 5.316027 10.349378 24 6 0 2.251866 5.351061 8.964600 25 6 0 1.295160 5.914822 8.134203 26 6 0 0.062853 9.644522 2.768856 27 6 0 1.203639 9.323505 2.033380 28 6 0 1.350557 9.800485 0.738759 29 6 0 0.394165 10.599679 0.128420 30 6 0 -0.749354 10.926287 0.851616 31 6 0 -0.894021 10.448224 2.145028 32 1 0 4.024359 11.736119 5.972304 33 1 0 0.792829 12.501719 3.462243 34 1 0 0.850013 7.941971 5.352323 35 1 0 -2.242500 8.956749 4.125404 36 1 0 -2.739548 7.104409 8.979626 37 1 0 -0.985696 6.851829 10.484652 38 1 0 0.697470 5.832378 11.965091 39 1 0 3.163841 4.934688 8.549076 40 1 0 1.454581 5.937088 7.061519 41 1 0 1.972598 8.706124 2.481031 42 1 0 0.543371 10.955648 -0.885237 43 1 0 -1.529831 11.547840 0.425532 44 1 0 -0.974921 11.057100 4.874115 45 1 0 -0.276434 10.078956 6.177749 46 1 0 -0.498373 6.482907 3.651087 47 1 0 -2.273732 6.494763 3.601390 48 1 0 -1.346478 7.412752 2.400483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893177 0.000000 3 F 8.733751 5.428514 0.000000 4 O 4.621972 4.241504 4.796037 0.000000 5 N 5.414238 3.858025 5.491385 2.827876 0.000000 6 N 5.917997 5.159215 6.045200 3.047650 1.349147 7 N 7.604136 5.268420 5.338137 4.416632 2.190415 8 N 2.553793 5.229310 7.394453 2.726990 4.351582 9 N 9.344848 12.619547 13.023516 8.918717 10.074126 10 C 7.198478 5.800268 5.913043 3.990540 2.080815 11 C 6.558996 3.965888 5.037100 3.753416 1.344738 12 C 4.052467 3.005771 5.794391 2.422952 1.442429 13 C 4.016676 2.878497 4.879949 1.405044 2.474879 14 C 2.853986 2.985707 5.900305 2.441658 3.831609 15 C 3.744805 3.802982 5.648869 2.946837 5.025150 16 C 1.735287 4.200180 7.172777 2.922450 4.250529 17 C 1.714940 6.302314 9.520368 4.940261 5.874743 18 C 2.541740 6.310405 8.754517 4.026003 5.293369 19 C 8.184114 11.505264 12.134484 7.885886 9.077378 20 C 3.979966 7.583807 9.424295 4.683525 5.988090 21 C 4.700462 8.667764 10.762983 5.996111 6.959903 22 C 6.075073 9.888250 11.539812 6.874524 7.862357 23 C 6.759604 10.151821 11.112238 6.676461 7.915856 24 C 6.290313 9.249867 9.821249 5.529378 7.076728 25 C 4.973014 7.936103 8.907042 4.400201 6.065544 26 C 5.254815 2.375976 3.627872 2.357673 2.958192 27 C 6.423555 3.626432 2.351183 2.647273 3.572681 28 C 7.602495 4.082149 1.346377 4.033712 4.571790 29 C 7.848460 3.620339 2.355936 4.946552 5.045849 30 C 6.926592 2.346917 3.614131 4.796957 4.628499 31 C 5.593945 1.355652 4.073115 3.684536 3.622268 32 H 7.993280 6.874472 6.524216 4.708074 3.122816 33 H 6.729195 3.345747 4.853772 4.246141 2.133525 34 H 4.077083 4.769213 5.746981 0.978850 3.236689 35 H 2.858963 2.265117 6.244410 3.361210 4.105460 36 H 2.451049 7.214460 10.600102 6.001616 6.793126 37 H 4.426897 8.677715 11.295112 6.499826 7.202990 38 H 6.776659 10.749619 12.580379 7.893310 8.701931 39 H 7.115663 9.692830 9.658087 5.724972 7.416986 40 H 4.911206 7.321488 7.914943 3.567272 5.593062 41 H 6.561665 4.514848 2.592999 2.248546 3.694388 42 H 8.887280 4.508544 2.599758 5.991414 6.008530 43 H 7.368517 2.559790 4.514131 5.766998 5.365282 44 H 4.108718 2.313051 6.128133 3.364916 2.072396 45 H 3.472748 3.844688 6.735626 2.717706 2.046490 46 H 4.221840 4.646607 5.538212 2.604089 5.144195 47 H 3.518540 4.379309 6.626868 3.933271 5.938440 48 H 4.646064 3.475189 4.927551 3.337892 5.216116 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428664 6.389663 0.000000 9 N 9.081716 11.159578 7.616891 0.000000 10 C 1.321598 1.358164 5.709028 9.847502 0.000000 11 C 2.203397 1.322046 5.621563 11.238999 2.086615 12 C 2.430500 3.595007 3.343634 9.958968 3.466765 13 C 3.268441 4.342375 2.936232 9.932568 4.233661 14 C 4.599306 5.839093 2.466974 10.019210 5.691045 15 C 5.704441 6.833319 3.156329 10.327286 6.707236 16 C 4.710470 6.397713 1.304290 8.879953 5.968028 17 C 5.996129 8.001296 2.305012 7.760184 7.316596 18 C 5.206859 7.320611 1.376171 6.856121 6.511067 19 C 8.152239 10.289590 6.471216 1.163350 9.004920 20 C 5.574341 7.804098 2.454857 5.389468 6.796815 21 C 6.461352 8.718336 3.724412 4.831537 7.647328 22 C 7.174217 9.428676 4.867731 3.509043 8.249698 23 C 7.105839 9.309479 5.075063 2.592283 8.080115 24 C 6.307336 8.456501 4.238822 3.509303 7.275933 25 C 5.491205 7.665092 2.858261 4.832205 6.594046 26 C 3.957205 4.230321 4.394356 11.253174 4.541250 27 C 4.285956 4.257665 5.157054 11.402376 4.592380 28 C 5.350070 4.781172 6.511976 12.711334 5.402359 29 C 6.050711 5.254001 7.185975 13.809655 6.094429 30 C 5.822874 5.227446 6.663072 13.695303 6.055189 31 C 4.846013 4.735335 5.331352 12.482860 5.328988 32 H 2.100625 2.150666 6.334711 9.547766 1.081667 33 H 3.230928 2.150416 6.103813 12.181869 3.146738 34 H 3.243107 4.991752 1.871847 8.084179 4.357718 35 H 5.084458 6.085149 3.317763 10.924887 6.118964 36 H 6.860057 8.892973 3.349007 7.722101 8.169877 37 H 6.823490 9.041546 4.066006 5.637484 8.039288 38 H 7.994572 10.235000 5.828122 3.490093 9.041226 39 H 6.579930 8.606248 4.881068 3.490953 7.420805 40 H 5.109709 7.161960 2.511451 5.648264 6.180033 41 H 4.072225 4.329050 4.902319 10.586742 4.387566 42 H 6.987857 5.959533 8.262292 14.807529 6.901859 43 H 6.627986 5.917329 7.425744 14.614052 6.839265 44 H 3.262674 3.967540 4.052636 10.891574 4.125049 45 H 2.527347 4.201093 2.745518 9.134501 3.762614 46 H 5.591155 6.853122 2.959128 9.580193 6.575815 47 H 6.617723 7.836889 3.472849 10.541531 7.685004 48 H 6.028971 6.810032 4.157517 11.270942 6.880155 11 12 13 14 15 11 C 0.000000 12 C 2.515771 0.000000 13 C 3.324613 1.554222 0.000000 14 C 4.741728 2.544916 1.562860 0.000000 15 C 5.811135 3.913761 2.553552 1.532997 0.000000 16 C 5.413848 2.953154 2.505731 1.501884 2.481028 17 C 7.162728 4.732640 4.781304 3.914689 4.691836 18 C 6.619498 4.331708 4.226564 3.661955 4.345263 19 C 10.280794 8.883316 8.850640 8.888966 9.227990 20 C 7.321047 5.299352 5.225552 4.916098 5.463665 21 C 8.295330 6.323326 6.462109 6.129650 6.763728 22 C 9.166609 7.399344 7.522799 7.323878 7.871943 23 C 9.169357 7.597786 7.555068 7.514600 7.902861 24 C 8.297940 6.772601 6.532878 6.569563 6.831074 25 C 7.331656 5.582470 5.284244 5.209774 5.523476 26 C 3.187087 2.502826 1.520208 2.534755 3.001389 27 C 3.557518 3.558767 2.529382 3.631768 3.688123 28 C 4.185426 4.691581 3.804259 4.784190 4.697673 29 C 4.494133 5.048809 4.347020 5.135727 5.138161 30 C 4.200516 4.366726 3.844402 4.425717 4.666243 31 C 3.551874 3.092124 2.557076 3.118734 3.625089 32 H 3.131246 4.454038 5.157543 6.595831 7.552597 33 H 1.080664 2.847597 3.526521 4.801367 5.821336 34 H 4.364738 2.663510 1.921354 2.472135 3.048942 35 H 4.863028 2.745063 2.170143 1.093044 2.158205 36 H 8.081084 5.685937 5.840126 4.953267 5.697652 37 H 8.534821 6.468578 6.753669 6.299220 7.052475 38 H 9.998035 8.254009 8.482717 8.257841 8.857733 39 H 8.554647 7.242234 6.880375 7.045074 7.164540 40 H 6.798173 5.117210 4.578730 4.582192 4.735981 41 H 3.863769 3.802598 2.722959 3.875161 3.838174 42 H 5.318138 6.093955 5.431341 6.189486 6.109494 43 H 4.863888 5.049453 4.694523 5.099557 5.379638 44 H 2.727867 1.090508 2.193507 2.811140 4.225811 45 H 3.309895 1.091115 2.181702 2.753212 4.188190 46 H 5.988416 4.210903 2.772400 2.166508 1.092399 47 H 6.772868 4.711506 3.507575 2.172276 1.092945 48 H 5.768975 4.233588 2.815855 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726416 6.610153 5.692776 0.000000 20 C 3.590448 2.535615 1.466761 4.226118 0.000000 21 C 4.716930 3.032159 2.500745 3.716796 1.403202 22 C 5.971901 4.410158 3.771767 2.451250 2.424116 23 C 6.314502 5.205639 4.263852 1.428933 2.797185 24 C 5.532192 4.942879 3.760029 2.451195 2.424734 25 C 4.148585 3.760438 2.481919 3.717147 1.402993 26 C 3.850544 6.217396 5.715598 10.202033 6.705089 27 C 4.868773 7.214292 6.515893 10.419009 7.308430 28 C 6.129090 8.515549 7.875195 11.751060 8.693012 29 C 6.577131 8.977060 8.523960 12.809243 9.494925 30 C 5.864791 8.201907 7.933823 12.641621 9.044845 31 C 4.514013 6.830177 6.574584 11.406408 7.713089 32 H 6.758708 7.926865 7.031292 8.800929 7.105703 33 H 5.676863 7.564053 7.156354 11.193134 8.008727 34 H 2.412579 4.131547 3.108342 7.020824 3.706416 35 H 2.121051 4.272452 4.332268 9.781110 5.694181 36 H 3.491442 1.081058 2.215522 6.611645 2.942264 37 H 4.824479 2.746880 2.727973 4.584403 2.163215 38 H 6.862377 5.077625 4.648240 2.673125 3.409001 39 H 6.175216 5.882384 4.631249 2.673440 3.409764 40 H 3.766963 4.026882 2.681387 4.593311 2.152999 41 H 4.889191 7.110242 6.236237 9.646787 6.839686 42 H 7.644923 10.048577 9.603924 13.824363 10.567539 43 H 6.510091 8.765732 8.639058 13.542078 9.826075 44 H 3.359282 5.080069 4.953190 9.799771 6.063421 45 H 2.559113 3.872550 3.486213 8.044698 4.415632 46 H 2.756284 4.797751 4.168789 8.517906 5.050190 47 H 2.702930 4.532661 4.420974 9.432970 5.596819 48 H 3.435156 5.726837 5.396878 10.189249 6.502773 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411228 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967980 8.999645 8.949174 7.849384 6.649526 27 C 8.626952 9.520549 9.268554 8.057351 6.989102 28 C 10.013249 10.904851 10.627426 9.395434 8.354283 29 C 10.780190 11.772929 11.622210 10.443999 9.319455 30 C 10.267465 11.363566 11.376842 10.291305 9.073637 31 C 8.911903 10.034654 10.110749 9.076576 7.823968 32 H 7.865379 8.297413 8.020959 7.270800 6.783055 33 H 9.012765 9.970619 10.030385 9.139837 8.091153 34 H 5.029807 5.920529 5.767948 4.661174 3.470785 35 H 6.797959 8.064103 8.383658 7.524502 6.151328 36 H 2.940042 4.261536 5.278861 5.290432 4.290540 37 H 1.085433 2.135515 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144949 1.084694 41 H 8.174257 8.951524 8.567817 7.305552 6.341028 42 H 11.858756 12.839033 12.658810 11.460787 10.359798 43 H 11.003322 12.152302 12.248384 11.207898 9.956660 44 H 7.008999 8.164333 8.485001 7.726778 6.498036 45 H 5.334391 6.431922 6.740070 6.042502 4.861855 46 H 6.414691 7.393625 7.255641 6.089196 4.861874 47 H 6.811099 7.960421 8.092336 7.110071 5.798251 48 H 7.818067 8.910433 8.888893 7.764423 6.488266 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507303 5.412235 6.187559 6.972861 7.047383 33 H 3.029393 3.508769 3.876221 3.858895 3.416971 34 H 3.192586 3.612350 4.998959 5.878807 5.632094 35 H 2.761867 4.048080 5.009123 5.062322 4.101982 36 H 7.271815 8.289961 9.586953 10.019028 9.199574 37 H 8.272370 9.073389 10.446774 11.099637 10.461952 38 H 9.975266 10.539595 11.924886 12.764244 12.310586 39 H 8.075247 8.096814 9.378967 10.520013 10.510149 40 H 5.840286 6.067370 7.410395 8.422120 8.265127 41 H 2.147221 1.082981 2.149436 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383489 2.165420 1.084906 44 H 2.739429 3.977595 4.907963 4.960369 4.030942 45 H 3.453173 4.465101 5.683948 6.108620 5.413808 46 H 3.330033 3.685488 4.786075 5.491231 5.257723 47 H 4.009205 4.748953 5.679606 6.002461 5.433544 48 H 2.665091 3.207623 3.966937 4.283528 3.885933 31 32 33 34 35 31 C 0.000000 32 H 6.363739 0.000000 33 H 2.966035 4.162851 0.000000 34 H 4.428285 4.985619 4.936291 0.000000 35 H 2.822195 7.099962 4.713791 3.478325 0.000000 36 H 7.829355 8.731962 8.488236 5.171439 5.219357 37 H 9.082499 8.325757 9.186873 5.558690 6.815444 38 H 10.966883 9.046316 10.806831 6.942791 8.936767 39 H 9.374282 7.323913 9.421120 4.961530 8.060668 40 H 7.073766 6.435752 7.515788 2.703037 5.604242 41 H 3.371248 5.057626 4.094041 3.176231 4.531426 42 H 3.392061 7.729960 4.620947 6.934222 6.071507 43 H 2.137773 7.851825 3.940337 6.552802 4.572822 44 H 2.797355 5.163321 2.684259 3.641854 2.564918 45 H 4.096415 4.613590 3.793030 2.552825 3.055633 46 H 4.260105 7.310225 6.158649 2.615573 3.063796 47 H 4.433334 8.529888 6.745864 3.862378 2.517328 48 H 3.079621 7.765004 5.621526 3.717258 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324844 0.000000 38 H 4.726961 2.462525 0.000000 39 H 6.304210 4.963924 4.307899 0.000000 40 H 4.757362 4.302272 4.962781 2.477741 0.000000 41 H 8.185447 8.732002 9.991584 7.243200 5.377431 42 H 11.087160 12.184160 13.834832 11.494568 9.442838 43 H 9.714938 11.114607 13.068618 11.478514 9.188230 44 H 5.965978 7.011601 8.965297 8.253400 6.074680 45 H 4.771308 5.428334 7.243979 6.627380 4.575208 46 H 5.813988 6.860846 8.424719 6.308652 3.967745 47 H 5.432685 7.011835 8.900465 7.515359 5.117012 48 H 6.732075 8.111632 9.907422 8.018040 5.634605 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465625 5.956983 4.509838 0.000000 45 H 4.539662 7.164248 6.067671 1.773165 0.000000 46 H 3.523836 6.455144 6.092754 4.758796 4.400551 47 H 4.916974 6.925706 6.014404 4.911381 4.844922 48 H 3.563083 5.188411 4.586175 4.420202 4.745669 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327056 0.0737501 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8659618927 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8115554535 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= -0.000025 -0.000004 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 2920. Iteration 1 A*A^-1 deviation from orthogonality is 3.14D-15 for 3587 3421. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 500. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2770 368. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000214 -0.000003044 -0.000001842 2 9 -0.000000402 -0.000001618 -0.000001006 3 9 0.000002258 0.000002610 0.000001207 4 8 0.000000653 0.000000817 0.000000155 5 7 -0.000002125 0.000001048 0.000000659 6 7 -0.000001932 0.000001202 0.000001267 7 7 -0.000002921 0.000002050 0.000001586 8 7 0.000000259 -0.000000889 -0.000000651 9 7 0.000000074 0.000001983 0.000001177 10 6 -0.000002798 0.000002339 0.000002283 11 6 -0.000002510 0.000001126 0.000001309 12 6 -0.000001459 -0.000000536 -0.000000058 13 6 0.000000193 -0.000000076 -0.000000211 14 6 0.000000765 -0.000001291 -0.000000928 15 6 0.000002285 -0.000000996 -0.000001012 16 6 0.000000356 -0.000001754 -0.000001167 17 6 -0.000000445 -0.000002505 -0.000001668 18 6 0.000000102 -0.000001415 -0.000000742 19 6 0.000000160 0.000001420 0.000000911 20 6 0.000000029 -0.000000662 -0.000000378 21 6 -0.000000709 -0.000001004 -0.000000693 22 6 -0.000000440 -0.000000490 -0.000000179 23 6 -0.000000067 0.000000742 0.000000495 24 6 0.000000747 0.000001098 0.000000604 25 6 0.000000745 0.000000373 0.000000134 26 6 0.000000496 0.000000184 0.000000059 27 6 0.000001305 0.000001236 0.000000519 28 6 0.000001187 0.000001614 0.000000967 29 6 0.000001220 0.000000867 0.000000253 30 6 0.000000538 -0.000000247 -0.000000213 31 6 -0.000000052 -0.000000489 -0.000000294 32 1 -0.000002948 0.000003074 0.000002468 33 1 -0.000002238 0.000000702 0.000000927 34 1 0.000000641 0.000000311 0.000000366 35 1 0.000000329 -0.000001975 -0.000001342 36 1 -0.000000638 -0.000003159 -0.000001844 37 1 -0.000001301 -0.000001859 -0.000000962 38 1 -0.000001223 -0.000000668 -0.000000220 39 1 0.000001365 0.000001917 0.000001001 40 1 0.000001318 0.000000714 0.000000190 41 1 0.000001436 0.000001849 0.000000918 42 1 0.000001348 0.000001141 0.000000513 43 1 0.000000126 -0.000000816 -0.000000543 44 1 -0.000001867 -0.000001021 -0.000000389 45 1 -0.000001700 -0.000000537 -0.000000037 46 1 0.000002729 -0.000000440 -0.000000762 47 1 0.000002718 -0.000001966 -0.000001736 48 1 0.000002605 -0.000000962 -0.000001093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003159 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 0.000000268 RMS 0.000000061 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= -7.46D-11 DEPred=-2.03D-11 R= 3.67D+00 Trust test= 3.67D+00 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-5.40701833D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.39759516D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003023 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 0.00000 0.00000 0.00000 0.00000 3.27922 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R4 2.54428 0.00000 0.00000 0.00000 0.00000 2.54429 R5 2.65515 0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.84976 0.00000 0.00000 0.00000 0.00000 1.84976 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54119 -0.00000 0.00000 -0.00000 -0.00000 2.54119 R9 2.72580 0.00000 0.00000 0.00000 0.00000 2.72580 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49830 -0.00000 0.00000 -0.00000 -0.00000 2.49830 R13 2.46475 -0.00000 0.00000 -0.00000 -0.00000 2.46475 R14 2.60059 0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06555 0.00000 0.00000 -0.00000 -0.00000 2.06555 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70029 -0.00000 0.00000 0.00000 0.00000 2.70029 R33 2.65167 -0.00000 0.00000 -0.00000 -0.00000 2.65167 R34 2.65127 -0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65140 -0.00000 0.00000 -0.00000 -0.00000 2.65140 R38 2.05055 -0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64971 -0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 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 1.56443 0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85047 0.00000 0.00000 0.00000 0.00000 1.85047 A3 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11243 0.00000 0.00000 0.00000 0.00000 2.11244 A5 2.25108 -0.00000 0.00000 -0.00000 -0.00000 2.25108 A6 1.78642 -0.00000 0.00000 -0.00000 -0.00000 1.78642 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96125 0.00000 0.00000 0.00000 0.00000 1.96125 A9 2.01067 -0.00000 0.00000 0.00000 0.00000 2.01067 A10 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15103 -0.00000 0.00000 -0.00000 -0.00000 2.15103 A12 1.92756 0.00000 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 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90267 -0.00000 0.00000 -0.00000 -0.00000 1.90267 A17 1.86640 -0.00000 0.00000 0.00000 0.00000 1.86640 A18 1.93475 -0.00000 0.00000 -0.00000 -0.00000 1.93474 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89779 0.00000 0.00000 -0.00000 -0.00000 1.89779 A21 1.91674 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000167 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.089538D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995441 7.984302 6.706316 2 9 0 -2.014302 10.796732 2.824210 3 9 0 2.463747 9.476365 0.054286 4 8 0 1.049216 8.394193 4.507369 5 7 0 1.083031 11.160041 5.095506 6 7 0 2.108704 10.875576 5.924526 7 7 0 2.700842 12.490064 4.453912 8 7 0 -0.529432 7.361493 6.476605 9 7 0 3.814982 4.264219 11.912592 10 6 0 3.051101 11.700000 5.501636 11 6 0 1.454047 12.115011 4.224472 12 6 0 -0.144468 10.404106 5.144609 13 6 0 -0.084088 9.167659 4.204844 14 6 0 -1.387652 8.322017 4.372606 15 6 0 -1.376624 7.099753 3.447388 16 6 0 -1.519683 7.874235 5.800091 17 6 0 -2.201415 7.296722 8.061962 18 6 0 -0.888169 7.035720 7.764636 19 6 0 3.016083 4.736445 11.211060 20 6 0 0.111761 6.450621 8.664184 21 6 0 -0.089853 6.417310 10.052427 22 6 0 0.857271 5.852853 10.892014 23 6 0 2.034524 5.316013 10.349380 24 6 0 2.251842 5.351016 8.964598 25 6 0 1.295139 5.914781 8.134202 26 6 0 0.062861 9.644519 2.768863 27 6 0 1.203654 9.323511 2.033393 28 6 0 1.350577 9.800497 0.738776 29 6 0 0.394186 10.599688 0.128433 30 6 0 -0.749339 10.926288 0.851623 31 6 0 -0.894013 10.448219 2.145032 32 1 0 4.024369 11.736145 5.972215 33 1 0 0.792754 12.501761 3.462272 34 1 0 0.850018 7.941961 5.352328 35 1 0 -2.242497 8.956742 4.125404 36 1 0 -2.739546 7.104417 8.979633 37 1 0 -0.985669 6.851883 10.484660 38 1 0 0.697494 5.832424 11.965099 39 1 0 3.163804 4.934615 8.549072 40 1 0 1.454547 5.937024 7.061515 41 1 0 1.972613 8.706133 2.481048 42 1 0 0.543397 10.955663 -0.885222 43 1 0 -1.529817 11.547838 0.425537 44 1 0 -0.974930 11.057083 4.874126 45 1 0 -0.276420 10.078951 6.177757 46 1 0 -0.498367 6.482902 3.651091 47 1 0 -2.273726 6.494756 3.601388 48 1 0 -1.346468 7.412747 2.400486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893174 0.000000 3 F 8.733756 5.428514 0.000000 4 O 4.621972 4.241505 4.796034 0.000000 5 N 5.414237 3.858012 5.491361 2.827890 0.000000 6 N 5.918020 5.159201 6.045127 3.047640 1.349147 7 N 7.604135 5.268385 5.338099 4.416660 2.190415 8 N 2.553793 5.229311 7.394456 2.726992 4.351601 9 N 9.344848 12.619547 13.023507 8.918715 10.074154 10 C 7.198495 5.800242 5.912966 3.990547 2.080816 11 C 6.558983 3.965859 5.037102 3.753452 1.344738 12 C 4.052460 3.005775 5.794383 2.422954 1.442429 13 C 4.016675 2.878499 4.879948 1.405044 2.474880 14 C 2.853987 2.985705 5.900312 2.441659 3.831611 15 C 3.744811 3.802977 5.648882 2.946834 5.025150 16 C 1.735287 4.200179 7.172782 2.922452 4.250539 17 C 1.714940 6.302311 9.520371 4.940261 5.874749 18 C 2.541740 6.310404 8.754518 4.026003 5.293384 19 C 8.184113 11.505264 12.134477 7.885883 9.077405 20 C 3.979965 7.583806 9.424294 4.683525 5.988110 21 C 4.700464 8.667754 10.762970 5.996100 6.959901 22 C 6.075074 9.888242 11.539799 6.874514 7.862360 23 C 6.759603 10.151821 11.112233 6.676460 7.915883 24 C 6.290311 9.249875 9.821256 5.529387 7.076777 25 C 4.973012 7.936111 8.907052 4.400213 6.065593 26 C 5.254814 2.375976 3.627872 2.357672 2.958180 27 C 6.423558 3.626433 2.351183 2.647271 3.572664 28 C 7.602498 4.082148 1.346378 4.033709 4.571766 29 C 7.848463 3.620339 2.355936 4.946550 5.045822 30 C 6.926593 2.346916 3.614131 4.796956 4.628474 31 C 5.593944 1.355652 4.073115 3.684536 3.622250 32 H 7.993308 6.874444 6.524112 4.708073 3.122817 33 H 6.729167 3.345715 4.853824 4.246189 2.133525 34 H 4.077086 4.769216 5.746979 0.978850 3.236710 35 H 2.858964 2.265114 6.244416 3.361210 4.105456 36 H 2.451050 7.214458 10.600104 6.001615 6.793130 37 H 4.426899 8.677696 11.295091 6.499806 7.202967 38 H 6.776661 10.749606 12.580358 7.893294 8.701921 39 H 7.115661 9.692844 9.658103 5.724990 7.417051 40 H 4.911202 7.321505 7.914966 3.567301 5.593132 41 H 6.561669 4.514848 2.592999 2.248544 3.694376 42 H 8.887284 4.508544 2.599758 5.991412 6.008501 43 H 7.368517 2.559789 4.514131 5.766997 5.365257 44 H 4.108694 2.313057 6.128134 3.364917 2.072394 45 H 3.472752 3.844700 6.735616 2.717704 2.046492 46 H 4.221846 4.646603 5.538226 2.604086 5.144200 47 H 3.518551 4.379304 6.626882 3.933269 5.938442 48 H 4.646070 3.475183 4.927566 3.337888 5.216111 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428694 6.389695 0.000000 9 N 9.081760 11.159648 7.616889 0.000000 10 C 1.321598 1.358164 5.709064 9.847573 0.000000 11 C 2.203397 1.322046 5.621585 11.239045 2.086615 12 C 2.430502 3.595007 3.343636 9.958968 3.466766 13 C 3.268428 4.342378 2.936233 9.932565 4.233654 14 C 4.599307 5.839094 2.466973 10.019207 5.691046 15 C 5.704433 6.833321 3.156326 10.327279 6.707231 16 C 4.710490 6.397727 1.304289 8.879951 5.968049 17 C 5.996162 8.001310 2.305012 7.760184 7.316628 18 C 5.206895 7.320640 1.376171 6.856120 6.511108 19 C 8.152283 10.289657 6.471215 1.163350 9.004990 20 C 5.574382 7.804141 2.454857 5.389467 6.796867 21 C 6.461374 8.718354 3.724408 4.831537 7.647359 22 C 7.174243 9.428705 4.867729 3.509044 8.249738 23 C 7.105884 9.309541 5.075062 2.592283 8.080182 24 C 6.307400 8.456590 4.238823 3.509302 7.276024 25 C 5.491270 7.665174 2.858263 4.832204 6.594131 26 C 3.957169 4.230303 4.394357 11.253170 4.541215 27 C 4.285900 4.257645 5.157057 11.402370 4.592327 28 C 5.350005 4.781132 6.511978 12.711327 5.402289 29 C 6.050651 5.253946 7.185977 13.809650 6.094358 30 C 5.822828 5.227393 6.663073 13.695299 6.055130 31 C 4.845980 4.735297 5.331352 12.482857 5.328947 32 H 2.100625 2.150666 6.334753 9.547858 1.081667 33 H 3.230929 2.150416 6.103829 12.181908 3.146738 34 H 3.243116 4.991788 1.871850 8.084174 4.357742 35 H 5.084458 6.085136 3.317763 10.924885 6.118959 36 H 6.860091 8.892984 3.349006 7.722099 8.169910 37 H 6.823494 9.041537 4.066001 5.637486 8.039296 38 H 7.994586 10.235014 5.828118 3.490094 9.041253 39 H 6.580007 8.606363 4.881070 3.490951 7.420916 40 H 5.109791 7.162066 2.511455 5.648263 6.180137 41 H 4.072168 4.329047 4.902322 10.586735 4.387520 42 H 6.987794 5.959471 8.262294 14.807523 6.901780 43 H 6.627945 5.917269 7.425744 14.614049 6.839207 44 H 3.262681 3.967533 4.052627 10.891568 4.125050 45 H 2.527361 4.201095 2.745523 9.134495 3.762623 46 H 5.591146 6.853135 2.959124 9.580185 6.575816 47 H 6.617722 7.836890 3.472847 10.541526 7.685004 48 H 6.028952 6.810024 4.157514 11.270935 6.880137 11 12 13 14 15 11 C 0.000000 12 C 2.515770 0.000000 13 C 3.324624 1.554222 0.000000 14 C 4.741730 2.544915 1.562861 0.000000 15 C 5.811141 3.913760 2.553551 1.532996 0.000000 16 C 5.413854 2.953154 2.505731 1.501884 2.481028 17 C 7.162726 4.732633 4.781301 3.914689 4.691841 18 C 6.619512 4.331704 4.226563 3.661955 4.345264 19 C 10.280837 8.883316 8.850637 8.888963 9.227984 20 C 7.321072 5.299350 5.225549 4.916096 5.463664 21 C 8.295329 6.323307 6.462096 6.129646 6.763730 22 C 9.166618 7.399328 7.522788 7.323874 7.871944 23 C 9.169396 7.597786 7.555066 7.514598 7.902857 24 C 8.298006 6.772617 6.532886 6.569563 6.831065 25 C 7.331718 5.582489 5.284254 5.209775 5.523468 26 C 3.187087 2.502824 1.520208 2.534757 3.001391 27 C 3.557526 3.558762 2.529381 3.631773 3.688132 28 C 4.185422 4.691574 3.804258 4.784195 4.697683 29 C 4.494112 5.048804 4.347020 5.135732 5.138169 30 C 4.200486 4.366723 3.844402 4.425719 4.666246 31 C 3.551852 3.092123 2.557076 3.118734 3.625089 32 H 3.131246 4.454039 5.157533 6.595832 7.552589 33 H 1.080664 2.847595 3.526542 4.801369 5.821350 34 H 4.364774 2.663514 1.921356 2.472137 3.048941 35 H 4.863015 2.745063 2.170144 1.093044 2.158205 36 H 8.081078 5.685929 5.840123 4.953268 5.697658 37 H 8.534793 6.468544 6.753648 6.299213 7.052480 38 H 9.998028 8.253984 8.482701 8.257836 8.857735 39 H 8.554736 7.242262 6.880391 7.045077 7.164529 40 H 6.798260 5.117246 4.578752 4.582196 4.735967 41 H 3.863792 3.802592 2.722958 3.875167 3.838184 42 H 5.318114 6.093950 5.431341 6.189491 6.109503 43 H 4.863850 5.049451 4.694523 5.099558 5.379639 44 H 2.727855 1.090508 2.193504 2.811129 4.225801 45 H 3.309891 1.091115 2.181703 2.753221 4.188195 46 H 5.988434 4.210901 2.772398 2.166508 1.092399 47 H 6.772871 4.711506 3.507575 2.172276 1.092945 48 H 5.768976 4.233585 2.815853 2.172032 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726415 6.610153 5.692775 0.000000 20 C 3.590448 2.535615 1.466760 4.226117 0.000000 21 C 4.716927 3.032163 2.500745 3.716797 1.403202 22 C 5.971899 4.410160 3.771767 2.451250 2.424116 23 C 6.314501 5.205639 4.263852 1.428933 2.797185 24 C 5.532191 4.942877 3.760028 2.451194 2.424733 25 C 4.148585 3.760435 2.481918 3.717147 1.402993 26 C 3.850545 6.217395 5.715597 10.202030 6.705087 27 C 4.868776 7.214293 6.515893 10.419004 7.308428 28 C 6.129094 8.515550 7.875195 11.751054 8.693011 29 C 6.577134 8.977061 8.523961 12.809239 9.494924 30 C 5.864792 8.201906 7.933823 12.641618 9.044844 31 C 4.514013 6.830175 6.574583 11.406405 7.713088 32 H 6.758734 7.926910 7.031344 8.801019 7.105770 33 H 5.676862 7.564035 7.156357 11.193170 8.008742 34 H 2.412583 4.131549 3.108343 7.020820 3.706415 35 H 2.121051 4.272452 4.332268 9.781109 5.694181 36 H 3.491443 1.081058 2.215521 6.611643 2.942262 37 H 4.824475 2.746886 2.727972 4.584403 2.163214 38 H 6.862374 5.077629 4.648240 2.673125 3.409001 39 H 6.175217 5.882380 4.631248 2.673439 3.409764 40 H 3.766964 4.026876 2.681386 4.593311 2.152999 41 H 4.889195 7.110243 6.236238 9.646780 6.839684 42 H 7.644927 10.048579 9.603925 13.824358 10.567538 43 H 6.510092 8.765730 8.639057 13.542075 9.826073 44 H 3.359269 5.080047 4.953175 9.799765 6.063409 45 H 2.559122 3.872548 3.486212 8.044693 4.415629 46 H 2.756283 4.797756 4.168790 8.517899 5.050188 47 H 2.702931 4.532670 4.420978 9.432966 5.596820 48 H 3.435155 5.726841 5.396879 10.189243 6.502771 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411227 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967968 8.999634 8.949172 7.849392 6.649536 27 C 8.626939 9.520536 9.268551 8.057358 6.989112 28 C 10.013236 10.904838 10.627422 9.395441 8.354292 29 C 10.780178 11.772917 11.622207 10.444006 9.319464 30 C 10.267453 11.363555 11.376839 10.291313 9.073646 31 C 8.911891 10.034644 10.110747 9.076584 7.823977 32 H 7.865428 8.297473 8.021044 7.270907 6.783153 33 H 9.012752 9.970617 10.030416 9.139896 8.091207 34 H 5.029796 5.920519 5.767945 4.661181 3.470795 35 H 6.797955 8.064100 8.383657 7.524503 6.151330 36 H 2.940047 4.261538 5.278858 5.290426 4.290533 37 H 1.085433 2.135516 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144950 1.084695 41 H 8.174244 8.951511 8.567812 7.305560 6.341039 42 H 11.858744 12.839021 12.658807 11.460794 10.359808 43 H 11.003310 12.152292 12.248381 11.207905 9.956668 44 H 7.008970 8.164309 8.484993 7.726786 6.498045 45 H 5.334368 6.431903 6.740065 6.042513 4.861870 46 H 6.414693 7.393625 7.255636 6.089185 4.861863 47 H 6.811108 7.960428 8.092333 7.110058 5.798238 48 H 7.818068 8.910432 8.888888 7.764415 6.488258 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789203 2.385327 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507261 5.412168 6.187470 6.972773 7.047314 33 H 3.029421 3.508819 3.876264 3.858914 3.416966 34 H 3.192587 3.612349 4.998958 5.878807 5.632095 35 H 2.761868 4.048084 5.009127 5.062326 4.101984 36 H 7.271813 8.289961 9.586954 10.019029 9.199574 37 H 8.272349 9.073368 10.446752 11.099617 10.461933 38 H 9.975249 10.539576 11.924867 12.764226 12.310569 39 H 8.075262 8.096830 9.378983 10.520028 10.510164 40 H 5.840306 6.067393 7.410416 8.422140 8.265145 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413271 3.873590 3.383488 2.165421 1.084906 44 H 2.739431 3.977596 4.907965 4.960372 4.030947 45 H 3.453173 4.465094 5.683940 6.108617 5.413810 46 H 3.330034 3.685497 4.786086 5.491239 5.257726 47 H 4.009207 4.748961 5.679617 6.002469 5.433547 48 H 2.665092 3.207631 3.966949 4.283537 3.885937 31 32 33 34 35 31 C 0.000000 32 H 6.363692 0.000000 33 H 2.966031 4.162851 0.000000 34 H 4.428286 4.985639 4.936331 0.000000 35 H 2.822195 7.099958 4.713773 3.478328 0.000000 36 H 7.829353 8.732011 8.488212 5.171440 5.219359 37 H 9.082479 8.325783 9.186830 5.558674 6.815437 38 H 10.966867 9.046362 10.806812 6.942777 8.936762 39 H 9.374296 7.324040 9.421205 4.961543 8.060671 40 H 7.073784 6.435865 7.515870 2.703063 5.604246 41 H 3.371248 5.057562 4.094101 3.176229 4.531430 42 H 3.392062 7.729862 4.620963 6.934222 6.071512 43 H 2.137773 7.851757 3.940313 6.552803 4.572823 44 H 2.797359 5.163325 2.684238 3.641853 2.564906 45 H 4.096420 4.613602 3.793020 2.552825 3.055645 46 H 4.260105 7.310221 6.158678 2.615569 3.063796 47 H 4.433334 8.529887 6.745870 3.862378 2.517328 48 H 3.079620 7.764980 5.621541 3.717255 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324858 0.000000 38 H 4.726967 2.462526 0.000000 39 H 6.304202 4.963924 4.307898 0.000000 40 H 4.757352 4.302271 4.962781 2.477742 0.000000 41 H 8.185447 8.731981 9.991564 7.243217 5.377457 42 H 11.087162 12.184140 13.834813 11.494583 9.442858 43 H 9.714937 11.114588 13.068602 11.478528 9.188247 44 H 5.965955 7.011556 8.965264 8.253421 6.074705 45 H 4.771305 5.428298 7.243950 6.627402 4.575241 46 H 5.813994 6.860851 8.424721 6.308637 3.967726 47 H 5.432697 7.011851 8.900476 7.515340 5.116988 48 H 6.732081 8.111635 9.907423 8.018030 5.634593 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523287 0.000000 44 H 4.465625 5.956987 4.509844 0.000000 45 H 4.539652 7.164244 6.067675 1.773165 0.000000 46 H 3.523847 6.455153 6.092756 4.758788 4.400553 47 H 4.916985 6.925716 6.014405 4.911370 4.844931 48 H 3.563093 5.188421 4.586177 4.420195 4.745674 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327059 0.0737500 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8660644378 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8116579427 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= 0.000026 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 3.77D-15 for 626. Iteration 1 A*A^-1 deviation from orthogonality is 3.88D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 127. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2199 1152. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000212 -0.000002983 -0.000001921 2 9 -0.000000604 -0.000001568 -0.000000828 3 9 0.000001958 0.000002650 0.000001392 4 8 0.000000609 0.000000657 0.000000616 5 7 -0.000001950 0.000000328 0.000000936 6 7 -0.000002570 0.000001667 0.000001387 7 7 -0.000002743 0.000002273 0.000002178 8 7 0.000000628 -0.000000887 -0.000000641 9 7 0.000000189 0.000001960 0.000001296 10 6 -0.000002632 0.000002265 0.000001599 11 6 -0.000002230 0.000001168 0.000000997 12 6 -0.000001403 -0.000000182 0.000000108 13 6 0.000000044 -0.000000260 -0.000000049 14 6 0.000000769 -0.000001289 -0.000001001 15 6 0.000002307 -0.000001311 -0.000001283 16 6 0.000000378 -0.000001494 -0.000001035 17 6 -0.000000269 -0.000002600 -0.000001437 18 6 -0.000000081 -0.000001361 -0.000001015 19 6 0.000000029 0.000001392 0.000000825 20 6 0.000000025 -0.000000688 -0.000000512 21 6 -0.000000670 -0.000001120 -0.000000394 22 6 -0.000000915 -0.000000263 -0.000000069 23 6 0.000000249 0.000000649 0.000000358 24 6 0.000000853 0.000001086 0.000000518 25 6 0.000000783 0.000000453 0.000000119 26 6 0.000000510 0.000000171 -0.000000023 27 6 0.000001040 0.000001284 0.000000663 28 6 0.000001767 0.000001541 0.000000502 29 6 0.000001021 0.000000853 0.000000448 30 6 0.000000356 -0.000000189 -0.000000230 31 6 0.000000368 -0.000000596 -0.000000452 32 1 -0.000003061 0.000003029 0.000002498 33 1 -0.000002351 0.000000680 0.000000786 34 1 0.000000456 0.000000612 0.000000000 35 1 0.000000381 -0.000001987 -0.000001313 36 1 -0.000000766 -0.000003123 -0.000001916 37 1 -0.000001291 -0.000001910 -0.000000972 38 1 -0.000001240 -0.000000691 -0.000000207 39 1 0.000001385 0.000001945 0.000000964 40 1 0.000001344 0.000000695 0.000000234 41 1 0.000001473 0.000001841 0.000000904 42 1 0.000001384 0.000001144 0.000000449 43 1 0.000000186 -0.000000819 -0.000000555 44 1 -0.000001803 -0.000001019 -0.000000257 45 1 -0.000001714 -0.000000730 -0.000000152 46 1 0.000002691 -0.000000422 -0.000000756 47 1 0.000002735 -0.000001892 -0.000001697 48 1 0.000002587 -0.000000960 -0.000001061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003123 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 0.000000281 RMS 0.000000063 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= 1.07D-10 DEPred=-2.09D-11 R=-5.11D+00 Trust test=-5.11D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-5.44693428D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.39759567D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002891 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 -0.00000 0.00000 -0.00000 -0.00000 3.27922 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R4 2.54429 -0.00000 0.00000 -0.00000 -0.00000 2.54428 R5 2.65515 -0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.84976 -0.00000 0.00000 -0.00000 -0.00000 1.84976 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54119 0.00000 0.00000 0.00000 0.00000 2.54119 R9 2.72580 -0.00000 0.00000 -0.00000 -0.00000 2.72580 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49830 0.00000 0.00000 0.00000 0.00000 2.49830 R13 2.46475 0.00000 0.00000 0.00000 0.00000 2.46475 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 -0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06555 -0.00000 0.00000 0.00000 0.00000 2.06555 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70029 0.00000 0.00000 -0.00000 -0.00000 2.70029 R33 2.65167 0.00000 0.00000 0.00000 0.00000 2.65167 R34 2.65127 0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65140 0.00000 0.00000 0.00000 0.00000 2.65140 R38 2.05055 0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64971 0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 -0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 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 1.56443 -0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85047 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.03241 D103 0.00100 -0.00000 0.00000 0.00000 0.00000 0.00100 D104 3.13693 0.00000 0.00000 0.00000 0.00000 3.13693 D105 -0.02773 0.00000 0.00000 0.00000 0.00000 -0.02773 D106 3.10240 0.00000 0.00000 0.00000 0.00000 3.10241 D107 -3.13141 0.00000 0.00000 -0.00000 -0.00000 -3.13141 D108 -0.00128 0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.13922 0.00000 0.00000 0.00000 0.00000 3.13922 D110 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D111 0.00334 0.00000 0.00000 0.00000 0.00000 0.00334 D112 -3.13584 -0.00000 0.00000 -0.00000 -0.00000 -3.13584 D113 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D114 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D115 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 D116 3.14016 0.00000 0.00000 -0.00000 -0.00000 3.14016 D117 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D120 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D121 3.13079 0.00000 0.00000 0.00000 0.00000 3.13079 D122 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D123 -0.00976 0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.963982D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995441 7.984300 6.706313 2 9 0 -2.014304 10.796743 2.824212 3 9 0 2.463719 9.476344 0.054263 4 8 0 1.049214 8.394201 4.507365 5 7 0 1.083041 11.160031 5.095516 6 7 0 2.108685 10.875574 5.924573 7 7 0 2.700885 12.490025 4.453943 8 7 0 -0.529429 7.361504 6.476603 9 7 0 3.814990 4.264239 11.912594 10 6 0 3.051104 11.699977 5.501693 11 6 0 1.454093 12.114979 4.224472 12 6 0 -0.144469 10.404113 5.144603 13 6 0 -0.084091 9.167665 4.204839 14 6 0 -1.387654 8.322023 4.372603 15 6 0 -1.376629 7.099758 3.447386 16 6 0 -1.519682 7.874242 5.800089 17 6 0 -2.201415 7.296720 8.061958 18 6 0 -0.888167 7.035724 7.764633 19 6 0 3.016090 4.736460 11.211060 20 6 0 0.111764 6.450627 8.664181 21 6 0 -0.089865 6.417286 10.052421 22 6 0 0.857261 5.852833 10.892009 23 6 0 2.034531 5.316025 10.349379 24 6 0 2.251865 5.351058 8.964600 25 6 0 1.295159 5.914820 8.134203 26 6 0 0.062853 9.644522 2.768856 27 6 0 1.203640 9.323505 2.033379 28 6 0 1.350557 9.800485 0.738759 29 6 0 0.394165 10.599679 0.128420 30 6 0 -0.749354 10.926287 0.851616 31 6 0 -0.894021 10.448224 2.145028 32 1 0 4.024359 11.736121 5.972301 33 1 0 0.792826 12.501721 3.462245 34 1 0 0.850014 7.941971 5.352323 35 1 0 -2.242499 8.956748 4.125403 36 1 0 -2.739548 7.104411 8.979626 37 1 0 -0.985695 6.851832 10.484652 38 1 0 0.697471 5.832380 11.965091 39 1 0 3.163839 4.934684 8.549076 40 1 0 1.454580 5.937085 7.061519 41 1 0 1.972598 8.706124 2.481031 42 1 0 0.543371 10.955649 -0.885237 43 1 0 -1.529831 11.547840 0.425533 44 1 0 -0.974922 11.057100 4.874115 45 1 0 -0.276433 10.078956 6.177749 46 1 0 -0.498372 6.482906 3.651087 47 1 0 -2.273731 6.494762 3.601390 48 1 0 -1.346477 7.412751 2.400484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893176 0.000000 3 F 8.733751 5.428514 0.000000 4 O 4.621972 4.241504 4.796038 0.000000 5 N 5.414237 3.858024 5.491385 2.827877 0.000000 6 N 5.917997 5.159214 6.045199 3.047650 1.349147 7 N 7.604134 5.268419 5.338137 4.416633 2.190415 8 N 2.553793 5.229310 7.394453 2.726990 4.351583 9 N 9.344848 12.619547 13.023517 8.918718 10.074128 10 C 7.198477 5.800267 5.913042 3.990541 2.080815 11 C 6.558994 3.965886 5.037101 3.753418 1.344738 12 C 4.052466 3.005771 5.794391 2.422952 1.442429 13 C 4.016676 2.878497 4.879949 1.405044 2.474879 14 C 2.853986 2.985707 5.900305 2.441658 3.831609 15 C 3.744806 3.802982 5.648869 2.946837 5.025150 16 C 1.735287 4.200179 7.172777 2.922450 4.250529 17 C 1.714940 6.302313 9.520368 4.940261 5.874743 18 C 2.541740 6.310405 8.754517 4.026003 5.293370 19 C 8.184114 11.505264 12.134485 7.885886 9.077380 20 C 3.979965 7.583807 9.424296 4.683526 5.988091 21 C 4.700462 8.667763 10.762983 5.996111 6.959903 22 C 6.075073 9.888249 11.539813 6.874524 7.862357 23 C 6.759604 10.151821 11.112239 6.676462 7.915858 24 C 6.290313 9.249867 9.821251 5.529379 7.076731 25 C 4.973014 7.936103 8.907044 4.400202 6.065547 26 C 5.254814 2.375976 3.627872 2.357674 2.958192 27 C 6.423555 3.626432 2.351183 2.647274 3.572681 28 C 7.602495 4.082149 1.346377 4.033712 4.571790 29 C 7.848459 3.620339 2.355936 4.946552 5.045849 30 C 6.926592 2.346917 3.614131 4.796957 4.628498 31 C 5.593944 1.355652 4.073115 3.684536 3.622268 32 H 7.993280 6.874470 6.524214 4.708074 3.122816 33 H 6.729193 3.345746 4.853775 4.246143 2.133525 34 H 4.077083 4.769212 5.746981 0.978850 3.236690 35 H 2.858963 2.265116 6.244410 3.361209 4.105460 36 H 2.451049 7.214459 10.600102 6.001616 6.793126 37 H 4.426897 8.677713 11.295112 6.499825 7.202989 38 H 6.776659 10.749618 12.580379 7.893309 8.701931 39 H 7.115663 9.692830 9.658090 5.724974 7.416990 40 H 4.911206 7.321489 7.914945 3.567274 5.593065 41 H 6.561666 4.514848 2.592999 2.248547 3.694388 42 H 8.887279 4.508544 2.599758 5.991414 6.008529 43 H 7.368516 2.559790 4.514131 5.766998 5.365281 44 H 4.108716 2.313051 6.128133 3.364916 2.072396 45 H 3.472747 3.844688 6.735626 2.717706 2.046491 46 H 4.221841 4.646607 5.538213 2.604089 5.144195 47 H 3.518541 4.379309 6.626868 3.933271 5.938440 48 H 4.646065 3.475189 4.927551 3.337892 5.216116 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428665 6.389665 0.000000 9 N 9.081720 11.159582 7.616891 0.000000 10 C 1.321598 1.358164 5.709030 9.847507 0.000000 11 C 2.203397 1.322046 5.621564 11.239002 2.086615 12 C 2.430500 3.595007 3.343634 9.958969 3.466765 13 C 3.268441 4.342375 2.936232 9.932569 4.233661 14 C 4.599306 5.839093 2.466974 10.019210 5.691045 15 C 5.704441 6.833320 3.156329 10.327285 6.707236 16 C 4.710470 6.397714 1.304290 8.879953 5.968029 17 C 5.996130 8.001296 2.305012 7.760184 7.316596 18 C 5.206860 7.320612 1.376171 6.856121 6.511069 19 C 8.152242 10.289594 6.471216 1.163350 9.004924 20 C 5.574343 7.804100 2.454857 5.389468 6.796817 21 C 6.461353 8.718337 3.724411 4.831537 7.647329 22 C 7.174219 9.428678 4.867731 3.509043 8.249700 23 C 7.105842 9.309482 5.075063 2.592283 8.080119 24 C 6.307340 8.456506 4.238822 3.509303 7.275938 25 C 5.491208 7.665096 2.858261 4.832205 6.594050 26 C 3.957204 4.230321 4.394356 11.253174 4.541249 27 C 4.285955 4.257666 5.157055 11.402377 4.592379 28 C 5.350069 4.781172 6.511976 12.711336 5.402358 29 C 6.050709 5.254000 7.185975 13.809656 6.094428 30 C 5.822872 5.227445 6.663072 13.695304 6.055187 31 C 4.846012 4.735334 5.331352 12.482860 5.328987 32 H 2.100625 2.150666 6.334713 9.547772 1.081667 33 H 3.230928 2.150416 6.103814 12.181871 3.146738 34 H 3.243107 4.991754 1.871847 8.084179 4.357720 35 H 5.084458 6.085149 3.317764 10.924887 6.118964 36 H 6.860057 8.892972 3.349007 7.722101 8.169877 37 H 6.823490 9.041546 4.066006 5.637484 8.039287 38 H 7.994573 10.235001 5.828122 3.490093 9.041228 39 H 6.579934 8.606255 4.881068 3.490953 7.420812 40 H 5.109714 7.161966 2.511451 5.648264 6.180039 41 H 4.072224 4.329052 4.902320 10.586744 4.387565 42 H 6.987856 5.959532 8.262292 14.807530 6.901857 43 H 6.627985 5.917327 7.425743 14.614053 6.839263 44 H 3.262674 3.967540 4.052636 10.891574 4.125049 45 H 2.527348 4.201093 2.745518 9.134502 3.762614 46 H 5.591155 6.853123 2.959128 9.580192 6.575816 47 H 6.617723 7.836889 3.472849 10.541530 7.685004 48 H 6.028971 6.810033 4.157516 11.270941 6.880155 11 12 13 14 15 11 C 0.000000 12 C 2.515771 0.000000 13 C 3.324614 1.554222 0.000000 14 C 4.741729 2.544915 1.562860 0.000000 15 C 5.811136 3.913761 2.553552 1.532997 0.000000 16 C 5.413848 2.953154 2.505731 1.501884 2.481028 17 C 7.162727 4.732639 4.781303 3.914689 4.691837 18 C 6.619498 4.331707 4.226564 3.661955 4.345263 19 C 10.280797 8.883317 8.850641 8.888966 9.227989 20 C 7.321048 5.299352 5.225552 4.916098 5.463665 21 C 8.295330 6.323326 6.462108 6.129650 6.763728 22 C 9.166609 7.399343 7.522799 7.323878 7.871943 23 C 9.169360 7.597787 7.555069 7.514600 7.902861 24 C 8.297944 6.772603 6.532879 6.569563 6.831073 25 C 7.331659 5.582472 5.284245 5.209774 5.523476 26 C 3.187088 2.502826 1.520208 2.534755 3.001389 27 C 3.557519 3.558767 2.529382 3.631768 3.688124 28 C 4.185427 4.691581 3.804259 4.784190 4.697673 29 C 4.494133 5.048809 4.347020 5.135727 5.138161 30 C 4.200515 4.366725 3.844402 4.425717 4.666243 31 C 3.551873 3.092123 2.557076 3.118733 3.625089 32 H 3.131246 4.454038 5.157543 6.595831 7.552597 33 H 1.080664 2.847597 3.526522 4.801367 5.821337 34 H 4.364740 2.663510 1.921354 2.472135 3.048942 35 H 4.863028 2.745063 2.170143 1.093044 2.158205 36 H 8.081083 5.685936 5.840125 4.953267 5.697653 37 H 8.534819 6.468577 6.753668 6.299220 7.052475 38 H 9.998035 8.254009 8.482717 8.257841 8.857733 39 H 8.554652 7.242236 6.880376 7.045074 7.164540 40 H 6.798177 5.117212 4.578731 4.582193 4.735980 41 H 3.863771 3.802599 2.722959 3.875162 3.838174 42 H 5.318138 6.093955 5.431341 6.189485 6.109494 43 H 4.863887 5.049452 4.694523 5.099557 5.379638 44 H 2.727867 1.090508 2.193507 2.811140 4.225811 45 H 3.309895 1.091115 2.181702 2.753212 4.188190 46 H 5.988417 4.210903 2.772400 2.166508 1.092399 47 H 6.772868 4.711506 3.507575 2.172276 1.092945 48 H 5.768975 4.233587 2.815855 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726416 6.610153 5.692776 0.000000 20 C 3.590448 2.535615 1.466761 4.226117 0.000000 21 C 4.716930 3.032159 2.500745 3.716796 1.403202 22 C 5.971900 4.410158 3.771767 2.451250 2.424116 23 C 6.314502 5.205639 4.263852 1.428933 2.797185 24 C 5.532192 4.942879 3.760029 2.451195 2.424734 25 C 4.148585 3.760438 2.481919 3.717147 1.402993 26 C 3.850544 6.217396 5.715598 10.202034 6.705089 27 C 4.868773 7.214292 6.515893 10.419010 7.308430 28 C 6.129090 8.515549 7.875195 11.751061 8.693013 29 C 6.577131 8.977059 8.523960 12.809244 9.494925 30 C 5.864790 8.201906 7.933823 12.641621 9.044845 31 C 4.514012 6.830177 6.574584 11.406408 7.713089 32 H 6.758709 7.926866 7.031294 8.800935 7.105706 33 H 5.676862 7.564051 7.156354 11.193137 8.008728 34 H 2.412579 4.131547 3.108342 7.020825 3.706416 35 H 2.121051 4.272452 4.332268 9.781111 5.694182 36 H 3.491442 1.081058 2.215522 6.611645 2.942264 37 H 4.824479 2.746880 2.727973 4.584403 2.163215 38 H 6.862377 5.077625 4.648240 2.673125 3.409001 39 H 6.175216 5.882384 4.631249 2.673440 3.409764 40 H 3.766963 4.026882 2.681387 4.593311 2.152999 41 H 4.889192 7.110242 6.236238 9.646788 6.839687 42 H 7.644923 10.048577 9.603924 13.824364 10.567539 43 H 6.510091 8.765731 8.639058 13.542078 9.826074 44 H 3.359281 5.080067 4.953189 9.799771 6.063421 45 H 2.559112 3.872549 3.486213 8.044699 4.415632 46 H 2.756284 4.797752 4.168789 8.517905 5.050190 47 H 2.702931 4.532662 4.420974 9.432969 5.596819 48 H 3.435156 5.726838 5.396878 10.189248 6.502773 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411228 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967980 8.999645 8.949175 7.849385 6.649527 27 C 8.626952 9.520549 9.268555 8.057352 6.989103 28 C 10.013249 10.904851 10.627427 9.395436 8.354284 29 C 10.780190 11.772929 11.622211 10.444000 9.319456 30 C 10.267465 11.363566 11.376842 10.291306 9.073638 31 C 8.911902 10.034654 10.110749 9.076577 7.823968 32 H 7.865381 8.297416 8.020963 7.270806 6.783060 33 H 9.012764 9.970620 10.030387 9.139840 8.091156 34 H 5.029807 5.920529 5.767949 4.661175 3.470785 35 H 6.797959 8.064103 8.383658 7.524502 6.151328 36 H 2.940042 4.261536 5.278861 5.290432 4.290539 37 H 1.085433 2.135515 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144949 1.084694 41 H 8.174258 8.951525 8.567818 7.305554 6.341030 42 H 11.858756 12.839033 12.658811 11.460788 10.359800 43 H 11.003321 12.152302 12.248384 11.207899 9.956660 44 H 7.008998 8.164333 8.485001 7.726779 6.498037 45 H 5.334390 6.431922 6.740071 6.042503 4.861856 46 H 6.414691 7.393624 7.255640 6.089195 4.861873 47 H 6.811099 7.960421 8.092335 7.110069 5.798250 48 H 7.818067 8.910432 8.888892 7.764423 6.488265 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507302 5.412234 6.187558 6.972859 7.047381 33 H 3.029395 3.508772 3.876224 3.858896 3.416971 34 H 3.192586 3.612351 4.998960 5.878807 5.632094 35 H 2.761866 4.048080 5.009122 5.062321 4.101981 36 H 7.271815 8.289961 9.586953 10.019027 9.199574 37 H 8.272369 9.073388 10.446773 11.099636 10.461951 38 H 9.975265 10.539595 11.924886 12.764244 12.310585 39 H 8.075248 8.096816 9.378969 10.520015 10.510151 40 H 5.840287 6.067372 7.410397 8.422121 8.265129 41 H 2.147221 1.082981 2.149436 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383489 2.165420 1.084906 44 H 2.739429 3.977595 4.907963 4.960369 4.030942 45 H 3.453173 4.465101 5.683947 6.108620 5.413808 46 H 3.330033 3.685489 4.786076 5.491232 5.257724 47 H 4.009205 4.748953 5.679606 6.002461 5.433544 48 H 2.665091 3.207623 3.966938 4.283528 3.885933 31 32 33 34 35 31 C 0.000000 32 H 6.363738 0.000000 33 H 2.966035 4.162851 0.000000 34 H 4.428285 4.985621 4.936293 0.000000 35 H 2.822194 7.099962 4.713790 3.478325 0.000000 36 H 7.829354 8.731963 8.488234 5.171439 5.219357 37 H 9.082498 8.325757 9.186871 5.558690 6.815444 38 H 10.966882 9.046318 10.806831 6.942791 8.936767 39 H 9.374283 7.323921 9.421125 4.961531 8.060668 40 H 7.073767 6.435758 7.515793 2.703039 5.604243 41 H 3.371248 5.057625 4.094044 3.176232 4.531426 42 H 3.392061 7.729958 4.620948 6.934223 6.071507 43 H 2.137773 7.851823 3.940336 6.552802 4.572821 44 H 2.797354 5.163321 2.684258 3.641854 2.564917 45 H 4.096415 4.613590 3.793029 2.552825 3.055633 46 H 4.260105 7.310226 6.158651 2.615573 3.063796 47 H 4.433334 8.529889 6.745865 3.862378 2.517328 48 H 3.079622 7.765004 5.621527 3.717258 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324844 0.000000 38 H 4.726961 2.462525 0.000000 39 H 6.304210 4.963924 4.307899 0.000000 40 H 4.757362 4.302272 4.962781 2.477741 0.000000 41 H 8.185447 8.732002 9.991584 7.243203 5.377434 42 H 11.087160 12.184159 13.834832 11.494570 9.442839 43 H 9.714936 11.114606 13.068618 11.478516 9.188231 44 H 5.965976 7.011599 8.965296 8.253402 6.074682 45 H 4.771306 5.428333 7.243978 6.627382 4.575210 46 H 5.813989 6.860846 8.424719 6.308651 3.967743 47 H 5.432686 7.011835 8.900465 7.515358 5.117010 48 H 6.732075 8.111632 9.907422 8.018039 5.634604 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465625 5.956983 4.509838 0.000000 45 H 4.539662 7.164248 6.067670 1.773165 0.000000 46 H 3.523837 6.455145 6.092755 4.758796 4.400551 47 H 4.916975 6.925706 6.014404 4.911380 4.844922 48 H 3.563083 5.188411 4.586176 4.420202 4.745669 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327057 0.0737501 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8659380602 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8115316214 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= -0.000026 -0.000004 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 371. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 2165 295. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 202. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2255 856. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000223 -0.000003045 -0.000001844 2 9 -0.000000427 -0.000001608 -0.000001025 3 9 0.000002257 0.000002609 0.000001208 4 8 0.000000650 0.000000849 0.000000117 5 7 -0.000002132 0.000001057 0.000000671 6 7 -0.000001931 0.000001198 0.000001260 7 7 -0.000002922 0.000002060 0.000001606 8 7 0.000000256 -0.000000890 -0.000000653 9 7 0.000000072 0.000001984 0.000001178 10 6 -0.000002794 0.000002331 0.000002279 11 6 -0.000002512 0.000001101 0.000001283 12 6 -0.000001446 -0.000000526 -0.000000044 13 6 0.000000189 -0.000000066 -0.000000204 14 6 0.000000754 -0.000001297 -0.000000925 15 6 0.000002282 -0.000000997 -0.000001008 16 6 0.000000360 -0.000001759 -0.000001164 17 6 -0.000000446 -0.000002502 -0.000001672 18 6 0.000000106 -0.000001412 -0.000000750 19 6 0.000000173 0.000001413 0.000000916 20 6 0.000000030 -0.000000662 -0.000000377 21 6 -0.000000712 -0.000001006 -0.000000690 22 6 -0.000000443 -0.000000489 -0.000000176 23 6 -0.000000074 0.000000745 0.000000498 24 6 0.000000746 0.000001099 0.000000595 25 6 0.000000749 0.000000372 0.000000130 26 6 0.000000521 0.000000174 0.000000079 27 6 0.000001293 0.000001232 0.000000532 28 6 0.000001182 0.000001622 0.000000962 29 6 0.000001219 0.000000862 0.000000259 30 6 0.000000540 -0.000000249 -0.000000213 31 6 -0.000000032 -0.000000479 -0.000000307 32 1 -0.000002947 0.000003076 0.000002471 33 1 -0.000002242 0.000000703 0.000000920 34 1 0.000000640 0.000000307 0.000000366 35 1 0.000000329 -0.000001986 -0.000001335 36 1 -0.000000637 -0.000003160 -0.000001843 37 1 -0.000001302 -0.000001858 -0.000000962 38 1 -0.000001223 -0.000000669 -0.000000220 39 1 0.000001367 0.000001918 0.000001001 40 1 0.000001317 0.000000715 0.000000191 41 1 0.000001442 0.000001842 0.000000924 42 1 0.000001348 0.000001139 0.000000516 43 1 0.000000125 -0.000000816 -0.000000542 44 1 -0.000001855 -0.000001027 -0.000000377 45 1 -0.000001699 -0.000000534 -0.000000037 46 1 0.000002729 -0.000000441 -0.000000763 47 1 0.000002718 -0.000001968 -0.000001737 48 1 0.000002605 -0.000000963 -0.000001093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003160 RMS 0.000001348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000267 RMS 0.000000062 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= -7.14D-11 DEPred=-1.96D-11 R= 3.64D+00 Trust test= 3.64D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-5.40953629D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.39759517D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002891 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 0.00000 0.00000 0.00000 0.00000 3.27922 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R4 2.54428 0.00000 0.00000 0.00000 0.00000 2.54429 R5 2.65515 0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.84976 0.00000 0.00000 0.00000 0.00000 1.84976 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54119 -0.00000 0.00000 -0.00000 -0.00000 2.54119 R9 2.72580 0.00000 0.00000 0.00000 0.00000 2.72580 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49830 -0.00000 0.00000 -0.00000 -0.00000 2.49830 R13 2.46475 -0.00000 0.00000 -0.00000 -0.00000 2.46475 R14 2.60059 0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06555 0.00000 0.00000 -0.00000 -0.00000 2.06555 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70029 -0.00000 0.00000 0.00000 0.00000 2.70029 R33 2.65167 -0.00000 0.00000 -0.00000 -0.00000 2.65167 R34 2.65127 -0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65140 -0.00000 0.00000 -0.00000 -0.00000 2.65140 R38 2.05055 -0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64971 -0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 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 1.56443 0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85047 0.00000 0.00000 0.00000 0.00000 1.85047 A3 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11243 0.00000 0.00000 0.00000 0.00000 2.11244 A5 2.25108 -0.00000 0.00000 -0.00000 -0.00000 2.25108 A6 1.78642 -0.00000 0.00000 -0.00000 -0.00000 1.78642 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96125 0.00000 0.00000 0.00000 0.00000 1.96125 A9 2.01067 -0.00000 0.00000 0.00000 0.00000 2.01067 A10 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15103 -0.00000 0.00000 -0.00000 -0.00000 2.15103 A12 1.92756 0.00000 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 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90267 -0.00000 0.00000 -0.00000 -0.00000 1.90267 A17 1.86640 -0.00000 0.00000 0.00000 0.00000 1.86640 A18 1.93475 0.00000 0.00000 -0.00000 -0.00000 1.93474 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89779 -0.00000 0.00000 -0.00000 -0.00000 1.89779 A21 1.91674 0.00000 0.00000 0.00000 0.00000 1.91674 A22 1.93029 0.00000 0.00000 -0.00000 -0.00000 1.93029 A23 1.87349 -0.00000 0.00000 -0.00000 -0.00000 1.87349 A24 1.91044 -0.00000 0.00000 -0.00000 -0.00000 1.91044 A25 1.90219 0.00000 0.00000 -0.00000 -0.00000 1.90219 A26 1.93023 0.00000 0.00000 0.00000 0.00000 1.93024 A27 1.93973 -0.00000 0.00000 -0.00000 -0.00000 1.93973 A28 1.91418 0.00000 0.00000 0.00000 0.00000 1.91418 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91405 -0.00000 0.00000 0.00000 0.00000 1.91405 A31 1.90935 0.00000 0.00000 -0.00000 -0.00000 1.90935 A32 1.89582 -0.00000 0.00000 0.00000 0.00000 1.89582 A33 1.92139 -0.00000 0.00000 0.00000 0.00000 1.92139 A34 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A35 1.92829 -0.00000 0.00000 0.00000 0.00000 1.92829 A36 1.89764 -0.00000 0.00000 -0.00000 -0.00000 1.89764 A37 1.89452 -0.00000 0.00000 -0.00000 -0.00000 1.89452 A38 1.89240 -0.00000 0.00000 -0.00000 -0.00000 1.89240 A39 1.98203 -0.00000 0.00000 -0.00000 -0.00000 1.98203 A40 2.15581 -0.00000 0.00000 0.00000 0.00000 2.15582 A41 2.14534 0.00000 0.00000 -0.00000 -0.00000 2.14534 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10815 0.00000 0.00000 0.00000 0.00000 2.10815 A44 2.24822 -0.00000 0.00000 -0.00000 -0.00000 2.24822 A45 1.99045 -0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08372 0.00000 0.00000 -0.00000 -0.00000 2.08372 A47 2.20894 0.00000 0.00000 0.00000 0.00000 2.20895 A48 2.11562 0.00000 0.00000 0.00000 0.00000 2.11562 A49 2.08943 0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07813 -0.00000 0.00000 0.00000 0.00000 2.07813 A51 2.10696 -0.00000 0.00000 -0.00000 -0.00000 2.10696 A52 2.09791 -0.00000 0.00000 -0.00000 -0.00000 2.09791 A53 2.07814 0.00000 0.00000 0.00000 0.00000 2.07814 A54 2.08860 0.00000 0.00000 0.00000 0.00000 2.08860 A55 2.10152 -0.00000 0.00000 -0.00000 -0.00000 2.10152 A56 2.09302 -0.00000 0.00000 0.00000 0.00000 2.09302 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09348 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.11950 A78 2.08233 0.00000 0.00000 0.00000 0.00000 2.08233 A79 2.11929 -0.00000 0.00000 0.00000 0.00000 2.11930 A80 2.08156 -0.00000 0.00000 -0.00000 -0.00000 2.08156 A81 2.08326 0.00000 0.00000 0.00000 0.00000 2.08326 A82 2.05437 -0.00000 0.00000 -0.00000 -0.00000 2.05437 A83 2.14550 -0.00000 0.00000 -0.00000 -0.00000 2.14550 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14206 0.00000 0.00000 0.00000 0.00000 3.14206 D1 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D2 3.14059 0.00000 0.00000 0.00001 0.00001 3.14060 D3 0.00746 -0.00000 0.00000 -0.00000 -0.00000 0.00746 D4 -3.10984 -0.00000 0.00000 0.00000 0.00000 -3.10984 D5 1.28385 -0.00000 0.00000 0.00000 0.00000 1.28385 D6 -0.82652 0.00000 0.00000 -0.00000 -0.00000 -0.82652 D7 -2.93370 -0.00000 0.00000 -0.00000 -0.00000 -2.93370 D8 0.00848 0.00000 0.00000 0.00000 0.00000 0.00848 D9 3.06138 0.00000 0.00000 -0.00000 -0.00000 3.06138 D10 -0.01004 0.00000 0.00000 -0.00000 -0.00000 -0.01004 D11 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.943241D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995441 7.984302 6.706316 2 9 0 -2.014302 10.796732 2.824210 3 9 0 2.463747 9.476365 0.054286 4 8 0 1.049216 8.394193 4.507369 5 7 0 1.083031 11.160041 5.095506 6 7 0 2.108704 10.875576 5.924526 7 7 0 2.700842 12.490064 4.453912 8 7 0 -0.529432 7.361493 6.476605 9 7 0 3.814982 4.264220 11.912592 10 6 0 3.051100 11.700000 5.501636 11 6 0 1.454047 12.115010 4.224472 12 6 0 -0.144468 10.404106 5.144609 13 6 0 -0.084088 9.167659 4.204844 14 6 0 -1.387652 8.322017 4.372606 15 6 0 -1.376624 7.099753 3.447388 16 6 0 -1.519683 7.874235 5.800091 17 6 0 -2.201415 7.296722 8.061962 18 6 0 -0.888169 7.035719 7.764636 19 6 0 3.016083 4.736445 11.211060 20 6 0 0.111761 6.450621 8.664184 21 6 0 -0.089853 6.417310 10.052427 22 6 0 0.857272 5.852853 10.892014 23 6 0 2.034525 5.316013 10.349380 24 6 0 2.251842 5.351016 8.964598 25 6 0 1.295139 5.914781 8.134202 26 6 0 0.062861 9.644519 2.768863 27 6 0 1.203654 9.323511 2.033393 28 6 0 1.350578 9.800497 0.738776 29 6 0 0.394186 10.599688 0.128433 30 6 0 -0.749339 10.926288 0.851623 31 6 0 -0.894013 10.448219 2.145032 32 1 0 4.024369 11.736145 5.972216 33 1 0 0.792754 12.501761 3.462272 34 1 0 0.850017 7.941961 5.352328 35 1 0 -2.242497 8.956742 4.125404 36 1 0 -2.739546 7.104417 8.979633 37 1 0 -0.985669 6.851883 10.484660 38 1 0 0.697494 5.832424 11.965098 39 1 0 3.163804 4.934615 8.549071 40 1 0 1.454547 5.937024 7.061515 41 1 0 1.972613 8.706133 2.481048 42 1 0 0.543398 10.955663 -0.885222 43 1 0 -1.529817 11.547838 0.425536 44 1 0 -0.974931 11.057083 4.874127 45 1 0 -0.276419 10.078950 6.177757 46 1 0 -0.498367 6.482902 3.651091 47 1 0 -2.273726 6.494756 3.601388 48 1 0 -1.346468 7.412748 2.400486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893174 0.000000 3 F 8.733756 5.428514 0.000000 4 O 4.621972 4.241505 4.796034 0.000000 5 N 5.414237 3.858012 5.491361 2.827890 0.000000 6 N 5.918020 5.159201 6.045127 3.047640 1.349147 7 N 7.604135 5.268385 5.338099 4.416660 2.190415 8 N 2.553793 5.229311 7.394456 2.726992 4.351601 9 N 9.344848 12.619547 13.023506 8.918715 10.074153 10 C 7.198495 5.800242 5.912966 3.990547 2.080816 11 C 6.558983 3.965859 5.037101 3.753452 1.344738 12 C 4.052460 3.005776 5.794383 2.422954 1.442429 13 C 4.016675 2.878499 4.879948 1.405044 2.474880 14 C 2.853987 2.985706 5.900312 2.441659 3.831611 15 C 3.744811 3.802978 5.648882 2.946834 5.025150 16 C 1.735287 4.200180 7.172782 2.922452 4.250539 17 C 1.714940 6.302312 9.520370 4.940261 5.874749 18 C 2.541740 6.310405 8.754518 4.026003 5.293384 19 C 8.184113 11.505265 12.134476 7.885883 9.077404 20 C 3.979965 7.583807 9.424293 4.683525 5.988110 21 C 4.700464 8.667755 10.762969 5.996099 6.959901 22 C 6.075074 9.888243 11.539798 6.874514 7.862360 23 C 6.759603 10.151821 11.112232 6.676460 7.915882 24 C 6.290311 9.249875 9.821255 5.529387 7.076776 25 C 4.973012 7.936112 8.907051 4.400213 6.065593 26 C 5.254814 2.375976 3.627872 2.357672 2.958179 27 C 6.423558 3.626433 2.351183 2.647270 3.572664 28 C 7.602498 4.082148 1.346378 4.033709 4.571766 29 C 7.848463 3.620339 2.355936 4.946550 5.045822 30 C 6.926593 2.346916 3.614131 4.796956 4.628474 31 C 5.593944 1.355652 4.073115 3.684535 3.622250 32 H 7.993308 6.874444 6.524112 4.708073 3.122817 33 H 6.729167 3.345715 4.853824 4.246188 2.133525 34 H 4.077086 4.769216 5.746978 0.978850 3.236710 35 H 2.858964 2.265115 6.244417 3.361210 4.105456 36 H 2.451050 7.214458 10.600104 6.001615 6.793130 37 H 4.426899 8.677697 11.295090 6.499806 7.202966 38 H 6.776661 10.749607 12.580357 7.893294 8.701921 39 H 7.115661 9.692845 9.658102 5.724990 7.417051 40 H 4.911202 7.321505 7.914965 3.567301 5.593131 41 H 6.561668 4.514848 2.592999 2.248543 3.694376 42 H 8.887284 4.508543 2.599758 5.991412 6.008501 43 H 7.368517 2.559789 4.514131 5.766996 5.365257 44 H 4.108694 2.313058 6.128135 3.364916 2.072394 45 H 3.472752 3.844701 6.735616 2.717703 2.046492 46 H 4.221846 4.646603 5.538226 2.604086 5.144200 47 H 3.518551 4.379304 6.626882 3.933269 5.938442 48 H 4.646070 3.475183 4.927566 3.337888 5.216111 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428694 6.389695 0.000000 9 N 9.081760 11.159648 7.616889 0.000000 10 C 1.321598 1.358164 5.709064 9.847573 0.000000 11 C 2.203397 1.322046 5.621585 11.239045 2.086615 12 C 2.430501 3.595007 3.343636 9.958968 3.466766 13 C 3.268428 4.342378 2.936233 9.932565 4.233654 14 C 4.599307 5.839094 2.466973 10.019207 5.691046 15 C 5.704433 6.833321 3.156326 10.327280 6.707231 16 C 4.710491 6.397727 1.304289 8.879951 5.968049 17 C 5.996162 8.001310 2.305012 7.760184 7.316628 18 C 5.206895 7.320640 1.376171 6.856120 6.511108 19 C 8.152283 10.289657 6.471215 1.163350 9.004990 20 C 5.574382 7.804141 2.454857 5.389467 6.796867 21 C 6.461374 8.718354 3.724408 4.831537 7.647359 22 C 7.174243 9.428705 4.867729 3.509044 8.249738 23 C 7.105884 9.309540 5.075062 2.592283 8.080182 24 C 6.307400 8.456590 4.238823 3.509302 7.276024 25 C 5.491270 7.665174 2.858263 4.832204 6.594131 26 C 3.957169 4.230303 4.394356 11.253170 4.541215 27 C 4.285900 4.257645 5.157056 11.402370 4.592327 28 C 5.350005 4.781132 6.511978 12.711327 5.402289 29 C 6.050651 5.253946 7.185977 13.809649 6.094358 30 C 5.822828 5.227392 6.663073 13.695299 6.055130 31 C 4.845980 4.735297 5.331353 12.482857 5.328947 32 H 2.100625 2.150666 6.334753 9.547858 1.081667 33 H 3.230929 2.150416 6.103829 12.181908 3.146738 34 H 3.243116 4.991788 1.871850 8.084174 4.357742 35 H 5.084458 6.085136 3.317763 10.924885 6.118959 36 H 6.860091 8.892984 3.349006 7.722099 8.169910 37 H 6.823494 9.041536 4.066001 5.637486 8.039296 38 H 7.994586 10.235013 5.828118 3.490094 9.041253 39 H 6.580007 8.606362 4.881070 3.490951 7.420916 40 H 5.109791 7.162066 2.511455 5.648263 6.180137 41 H 4.072167 4.329047 4.902321 10.586734 4.387520 42 H 6.987794 5.959471 8.262294 14.807522 6.901780 43 H 6.627945 5.917269 7.425744 14.614049 6.839207 44 H 3.262681 3.967533 4.052627 10.891568 4.125050 45 H 2.527361 4.201095 2.745523 9.134495 3.762623 46 H 5.591146 6.853135 2.959124 9.580185 6.575816 47 H 6.617722 7.836890 3.472847 10.541526 7.685004 48 H 6.028952 6.810024 4.157514 11.270935 6.880137 11 12 13 14 15 11 C 0.000000 12 C 2.515770 0.000000 13 C 3.324624 1.554222 0.000000 14 C 4.741730 2.544915 1.562861 0.000000 15 C 5.811141 3.913760 2.553551 1.532996 0.000000 16 C 5.413854 2.953154 2.505731 1.501884 2.481028 17 C 7.162726 4.732633 4.781301 3.914689 4.691841 18 C 6.619512 4.331704 4.226563 3.661955 4.345264 19 C 10.280837 8.883315 8.850637 8.888963 9.227985 20 C 7.321071 5.299350 5.225549 4.916096 5.463664 21 C 8.295329 6.323306 6.462096 6.129646 6.763730 22 C 9.166617 7.399328 7.522788 7.323874 7.871944 23 C 9.169396 7.597785 7.555066 7.514598 7.902857 24 C 8.298006 6.772617 6.532886 6.569563 6.831065 25 C 7.331718 5.582488 5.284254 5.209775 5.523468 26 C 3.187087 2.502824 1.520208 2.534757 3.001391 27 C 3.557526 3.558762 2.529381 3.631773 3.688132 28 C 4.185421 4.691575 3.804258 4.784195 4.697683 29 C 4.494112 5.048804 4.347020 5.135732 5.138169 30 C 4.200486 4.366724 3.844402 4.425719 4.666246 31 C 3.551852 3.092124 2.557076 3.118734 3.625089 32 H 3.131246 4.454039 5.157533 6.595832 7.552590 33 H 1.080664 2.847595 3.526542 4.801368 5.821349 34 H 4.364774 2.663514 1.921356 2.472137 3.048941 35 H 4.863015 2.745063 2.170144 1.093044 2.158205 36 H 8.081078 5.685929 5.840123 4.953268 5.697658 37 H 8.534793 6.468543 6.753648 6.299213 7.052480 38 H 9.998028 8.253984 8.482701 8.257836 8.857735 39 H 8.554736 7.242262 6.880390 7.045077 7.164529 40 H 6.798259 5.117245 4.578752 4.582196 4.735967 41 H 3.863791 3.802592 2.722958 3.875166 3.838184 42 H 5.318114 6.093950 5.431341 6.189491 6.109503 43 H 4.863850 5.049452 4.694523 5.099558 5.379639 44 H 2.727855 1.090508 2.193504 2.811130 4.225802 45 H 3.309891 1.091115 2.181703 2.753221 4.188195 46 H 5.988433 4.210901 2.772398 2.166508 1.092399 47 H 6.772871 4.711506 3.507575 2.172276 1.092945 48 H 5.768976 4.233586 2.815853 2.172032 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726415 6.610153 5.692775 0.000000 20 C 3.590448 2.535615 1.466760 4.226117 0.000000 21 C 4.716927 3.032163 2.500745 3.716797 1.403202 22 C 5.971899 4.410160 3.771767 2.451250 2.424116 23 C 6.314501 5.205639 4.263852 1.428933 2.797185 24 C 5.532191 4.942877 3.760028 2.451194 2.424733 25 C 4.148585 3.760435 2.481918 3.717147 1.402993 26 C 3.850545 6.217395 5.715597 10.202030 6.705087 27 C 4.868776 7.214292 6.515893 10.419004 7.308428 28 C 6.129094 8.515550 7.875195 11.751054 8.693010 29 C 6.577134 8.977061 8.523961 12.809238 9.494924 30 C 5.864793 8.201906 7.933823 12.641618 9.044844 31 C 4.514013 6.830176 6.574583 11.406406 7.713088 32 H 6.758734 7.926910 7.031345 8.801019 7.105770 33 H 5.676861 7.564035 7.156357 11.193170 8.008742 34 H 2.412583 4.131548 3.108343 7.020820 3.706415 35 H 2.121051 4.272452 4.332268 9.781109 5.694181 36 H 3.491443 1.081058 2.215521 6.611643 2.942262 37 H 4.824475 2.746886 2.727972 4.584403 2.163214 38 H 6.862374 5.077629 4.648240 2.673125 3.409001 39 H 6.175217 5.882380 4.631248 2.673439 3.409764 40 H 3.766964 4.026876 2.681386 4.593311 2.152999 41 H 4.889195 7.110242 6.236237 9.646780 6.839684 42 H 7.644927 10.048579 9.603925 13.824358 10.567538 43 H 6.510092 8.765731 8.639057 13.542075 9.826073 44 H 3.359269 5.080047 4.953174 9.799764 6.063409 45 H 2.559122 3.872548 3.486212 8.044692 4.415629 46 H 2.756283 4.797756 4.168790 8.517899 5.050188 47 H 2.702931 4.532670 4.420978 9.432966 5.596820 48 H 3.435155 5.726841 5.396879 10.189243 6.502772 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411227 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967968 8.999634 8.949171 7.849392 6.649536 27 C 8.626938 9.520536 9.268550 8.057358 6.989111 28 C 10.013236 10.904837 10.627422 9.395441 8.354292 29 C 10.780178 11.772917 11.622207 10.444006 9.319464 30 C 10.267453 11.363555 11.376839 10.291312 9.073646 31 C 8.911891 10.034644 10.110747 9.076584 7.823977 32 H 7.865428 8.297472 8.021044 7.270907 6.783153 33 H 9.012751 9.970617 10.030415 9.139896 8.091207 34 H 5.029796 5.920519 5.767945 4.661181 3.470795 35 H 6.797955 8.064100 8.383657 7.524503 6.151330 36 H 2.940047 4.261538 5.278859 5.290426 4.290533 37 H 1.085433 2.135516 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144950 1.084695 41 H 8.174243 8.951510 8.567811 7.305559 6.341038 42 H 11.858744 12.839021 12.658807 11.460794 10.359807 43 H 11.003310 12.152292 12.248382 11.207905 9.956668 44 H 7.008969 8.164309 8.484993 7.726786 6.498044 45 H 5.334368 6.431902 6.740065 6.042512 4.861870 46 H 6.414693 7.393625 7.255636 6.089185 4.861863 47 H 6.811108 7.960428 8.092333 7.110058 5.798238 48 H 7.818068 8.910432 8.888888 7.764416 6.488258 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789203 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507261 5.412168 6.187470 6.972773 7.047314 33 H 3.029421 3.508818 3.876264 3.858914 3.416966 34 H 3.192587 3.612349 4.998957 5.878807 5.632095 35 H 2.761868 4.048084 5.009127 5.062326 4.101984 36 H 7.271813 8.289961 9.586954 10.019029 9.199575 37 H 8.272349 9.073367 10.446752 11.099616 10.461933 38 H 9.975248 10.539576 11.924866 12.764226 12.310569 39 H 8.075262 8.096830 9.378982 10.520028 10.510163 40 H 5.840306 6.067392 7.410416 8.422139 8.265145 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413271 3.873590 3.383488 2.165421 1.084906 44 H 2.739431 3.977596 4.907965 4.960373 4.030948 45 H 3.453173 4.465093 5.683940 6.108617 5.413810 46 H 3.330034 3.685496 4.786085 5.491239 5.257726 47 H 4.009207 4.748961 5.679617 6.002469 5.433547 48 H 2.665092 3.207631 3.966949 4.283537 3.885937 31 32 33 34 35 31 C 0.000000 32 H 6.363692 0.000000 33 H 2.966030 4.162851 0.000000 34 H 4.428286 4.985640 4.936331 0.000000 35 H 2.822196 7.099958 4.713773 3.478328 0.000000 36 H 7.829354 8.732011 8.488212 5.171440 5.219359 37 H 9.082480 8.325783 9.186830 5.558673 6.815437 38 H 10.966867 9.046362 10.806812 6.942777 8.936762 39 H 9.374296 7.324040 9.421205 4.961543 8.060671 40 H 7.073784 6.435866 7.515870 2.703063 5.604247 41 H 3.371248 5.057562 4.094101 3.176228 4.531430 42 H 3.392062 7.729862 4.620962 6.934222 6.071512 43 H 2.137773 7.851757 3.940313 6.552803 4.572823 44 H 2.797360 5.163325 2.684239 3.641853 2.564906 45 H 4.096420 4.613602 3.793021 2.552825 3.055645 46 H 4.260105 7.310221 6.158678 2.615569 3.063796 47 H 4.433334 8.529888 6.745869 3.862378 2.517328 48 H 3.079620 7.764980 5.621540 3.717255 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324858 0.000000 38 H 4.726967 2.462526 0.000000 39 H 6.304202 4.963924 4.307898 0.000000 40 H 4.757352 4.302271 4.962781 2.477742 0.000000 41 H 8.185447 8.731980 9.991563 7.243217 5.377456 42 H 11.087162 12.184140 13.834813 11.494582 9.442857 43 H 9.714937 11.114588 13.068602 11.478528 9.188247 44 H 5.965955 7.011555 8.965263 8.253421 6.074704 45 H 4.771305 5.428297 7.243950 6.627401 4.575240 46 H 5.813994 6.860851 8.424721 6.308637 3.967726 47 H 5.432697 7.011851 8.900477 7.515340 5.116988 48 H 6.732081 8.111635 9.907423 8.018030 5.634593 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523287 0.000000 44 H 4.465625 5.956987 4.509845 0.000000 45 H 4.539651 7.164244 6.067675 1.773165 0.000000 46 H 3.523847 6.455153 6.092755 4.758788 4.400553 47 H 4.916985 6.925716 6.014405 4.911370 4.844931 48 H 3.563093 5.188421 4.586177 4.420195 4.745674 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327059 0.0737500 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8660652527 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8116587577 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= 0.000026 0.000004 -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 1277. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 909. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 1611 1395. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000209 -0.000002982 -0.000001917 2 9 -0.000000569 -0.000001582 -0.000000812 3 9 0.000001973 0.000002648 0.000001382 4 8 0.000000610 0.000000636 0.000000640 5 7 -0.000001945 0.000000326 0.000000931 6 7 -0.000002561 0.000001673 0.000001384 7 7 -0.000002725 0.000002255 0.000002148 8 7 0.000000616 -0.000000882 -0.000000642 9 7 0.000000187 0.000001960 0.000001292 10 6 -0.000002644 0.000002270 0.000001623 11 6 -0.000002249 0.000001186 0.000001026 12 6 -0.000001408 -0.000000197 0.000000088 13 6 0.000000059 -0.000000265 -0.000000059 14 6 0.000000774 -0.000001287 -0.000001000 15 6 0.000002309 -0.000001299 -0.000001279 16 6 0.000000382 -0.000001497 -0.000001036 17 6 -0.000000277 -0.000002597 -0.000001442 18 6 -0.000000075 -0.000001366 -0.000001012 19 6 0.000000025 0.000001397 0.000000824 20 6 0.000000025 -0.000000687 -0.000000503 21 6 -0.000000673 -0.000001114 -0.000000404 22 6 -0.000000897 -0.000000272 -0.000000073 23 6 0.000000243 0.000000649 0.000000362 24 6 0.000000850 0.000001088 0.000000523 25 6 0.000000786 0.000000449 0.000000119 26 6 0.000000479 0.000000184 -0.000000041 27 6 0.000001057 0.000001286 0.000000648 28 6 0.000001751 0.000001538 0.000000525 29 6 0.000001025 0.000000859 0.000000433 30 6 0.000000361 -0.000000190 -0.000000226 31 6 0.000000338 -0.000000602 -0.000000433 32 1 -0.000003060 0.000003030 0.000002494 33 1 -0.000002348 0.000000683 0.000000788 34 1 0.000000463 0.000000604 0.000000011 35 1 0.000000380 -0.000001977 -0.000001322 36 1 -0.000000763 -0.000003125 -0.000001912 37 1 -0.000001292 -0.000001910 -0.000000972 38 1 -0.000001241 -0.000000691 -0.000000207 39 1 0.000001384 0.000001945 0.000000965 40 1 0.000001343 0.000000696 0.000000233 41 1 0.000001466 0.000001848 0.000000898 42 1 0.000001383 0.000001145 0.000000447 43 1 0.000000184 -0.000000818 -0.000000554 44 1 -0.000001818 -0.000001014 -0.000000272 45 1 -0.000001716 -0.000000726 -0.000000152 46 1 0.000002691 -0.000000422 -0.000000757 47 1 0.000002735 -0.000001893 -0.000001698 48 1 0.000002588 -0.000000960 -0.000001062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003125 RMS 0.000001349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000262 RMS 0.000000064 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= 3.96D-11 DEPred=-1.94D-11 R=-2.04D+00 Trust test=-2.04D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-5.51927499D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.39759566D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002844 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 -0.00000 0.00000 -0.00000 -0.00000 3.27922 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R4 2.54429 -0.00000 0.00000 -0.00000 -0.00000 2.54428 R5 2.65515 -0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.84976 -0.00000 0.00000 -0.00000 -0.00000 1.84976 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54119 0.00000 0.00000 0.00000 0.00000 2.54119 R9 2.72580 -0.00000 0.00000 -0.00000 -0.00000 2.72580 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49830 0.00000 0.00000 0.00000 0.00000 2.49830 R13 2.46475 0.00000 0.00000 0.00000 0.00000 2.46475 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 -0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06555 -0.00000 0.00000 0.00000 0.00000 2.06555 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70029 -0.00000 0.00000 -0.00000 -0.00000 2.70029 R33 2.65167 0.00000 0.00000 0.00000 0.00000 2.65167 R34 2.65127 0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65140 0.00000 0.00000 0.00000 0.00000 2.65140 R38 2.05055 0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64971 0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 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 1.56443 -0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85047 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.898805D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995441 7.984300 6.706313 2 9 0 -2.014304 10.796743 2.824213 3 9 0 2.463719 9.476345 0.054262 4 8 0 1.049214 8.394200 4.507365 5 7 0 1.083041 11.160032 5.095516 6 7 0 2.108685 10.875574 5.924572 7 7 0 2.700884 12.490026 4.453943 8 7 0 -0.529429 7.361503 6.476603 9 7 0 3.814989 4.264238 11.912594 10 6 0 3.051104 11.699978 5.501693 11 6 0 1.454093 12.114980 4.224473 12 6 0 -0.144469 10.404113 5.144603 13 6 0 -0.084091 9.167665 4.204838 14 6 0 -1.387654 8.322022 4.372603 15 6 0 -1.376628 7.099757 3.447386 16 6 0 -1.519681 7.874242 5.800089 17 6 0 -2.201414 7.296720 8.061958 18 6 0 -0.888167 7.035724 7.764633 19 6 0 3.016090 4.736460 11.211060 20 6 0 0.111764 6.450627 8.664181 21 6 0 -0.089865 6.417287 10.052421 22 6 0 0.857261 5.852833 10.892009 23 6 0 2.034531 5.316025 10.349379 24 6 0 2.251864 5.351057 8.964600 25 6 0 1.295159 5.914819 8.134203 26 6 0 0.062853 9.644522 2.768855 27 6 0 1.203640 9.323505 2.033379 28 6 0 1.350557 9.800486 0.738759 29 6 0 0.394164 10.599679 0.128420 30 6 0 -0.749354 10.926287 0.851616 31 6 0 -0.894021 10.448224 2.145028 32 1 0 4.024358 11.736122 5.972301 33 1 0 0.792825 12.501722 3.462245 34 1 0 0.850014 7.941971 5.352324 35 1 0 -2.242499 8.956748 4.125403 36 1 0 -2.739547 7.104412 8.979626 37 1 0 -0.985694 6.851834 10.484653 38 1 0 0.697471 5.832382 11.965091 39 1 0 3.163838 4.934682 8.549076 40 1 0 1.454579 5.937083 7.061519 41 1 0 1.972599 8.706125 2.481030 42 1 0 0.543370 10.955649 -0.885237 43 1 0 -1.529832 11.547840 0.425533 44 1 0 -0.974922 11.057099 4.874115 45 1 0 -0.276433 10.078956 6.177749 46 1 0 -0.498372 6.482906 3.651087 47 1 0 -2.273730 6.494762 3.601390 48 1 0 -1.346476 7.412751 2.400483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893175 0.000000 3 F 8.733751 5.428514 0.000000 4 O 4.621972 4.241503 4.796038 0.000000 5 N 5.414236 3.858023 5.491385 2.827877 0.000000 6 N 5.917996 5.159213 6.045199 3.047650 1.349147 7 N 7.604134 5.268418 5.338138 4.416634 2.190415 8 N 2.553793 5.229309 7.394454 2.726990 4.351583 9 N 9.344848 12.619547 13.023518 8.918718 10.074129 10 C 7.198477 5.800266 5.913042 3.990541 2.080815 11 C 6.558993 3.965886 5.037102 3.753419 1.344738 12 C 4.052465 3.005770 5.794391 2.422953 1.442429 13 C 4.016676 2.878497 4.879949 1.405044 2.474879 14 C 2.853986 2.985707 5.900305 2.441658 3.831609 15 C 3.744806 3.802982 5.648870 2.946837 5.025150 16 C 1.735287 4.200179 7.172778 2.922450 4.250529 17 C 1.714940 6.302312 9.520369 4.940261 5.874742 18 C 2.541740 6.310404 8.754518 4.026003 5.293369 19 C 8.184114 11.505264 12.134487 7.885886 9.077380 20 C 3.979965 7.583806 9.424296 4.683526 5.988091 21 C 4.700462 8.667762 10.762983 5.996111 6.959903 22 C 6.075073 9.888248 11.539814 6.874524 7.862357 23 C 6.759604 10.151820 11.112240 6.676462 7.915859 24 C 6.290313 9.249867 9.821252 5.529379 7.076733 25 C 4.973014 7.936102 8.907045 4.400202 6.065548 26 C 5.254814 2.375976 3.627872 2.357674 2.958192 27 C 6.423555 3.626432 2.351183 2.647274 3.572682 28 C 7.602495 4.082149 1.346377 4.033713 4.571790 29 C 7.848459 3.620339 2.355936 4.946553 5.045848 30 C 6.926591 2.346917 3.614131 4.796958 4.628498 31 C 5.593943 1.355652 4.073115 3.684536 3.622267 32 H 7.993280 6.874470 6.524214 4.708074 3.122816 33 H 6.729192 3.345746 4.853776 4.246144 2.133525 34 H 4.077083 4.769212 5.746982 0.978850 3.236690 35 H 2.858963 2.265116 6.244410 3.361209 4.105459 36 H 2.451049 7.214458 10.600102 6.001616 6.793125 37 H 4.426897 8.677712 11.295112 6.499824 7.202988 38 H 6.776659 10.749617 12.580380 7.893309 8.701930 39 H 7.115663 9.692831 9.658091 5.724974 7.416992 40 H 4.911206 7.321489 7.914947 3.567275 5.593067 41 H 6.561666 4.514848 2.592999 2.248548 3.694388 42 H 8.887279 4.508544 2.599758 5.991415 6.008529 43 H 7.368515 2.559790 4.514131 5.766998 5.365281 44 H 4.108715 2.313050 6.128133 3.364916 2.072396 45 H 3.472746 3.844687 6.735626 2.717706 2.046491 46 H 4.221841 4.646607 5.538213 2.604089 5.144195 47 H 3.518542 4.379309 6.626868 3.933271 5.938440 48 H 4.646065 3.475190 4.927551 3.337892 5.216116 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428665 6.389665 0.000000 9 N 9.081720 11.159583 7.616891 0.000000 10 C 1.321598 1.358164 5.709030 9.847508 0.000000 11 C 2.203397 1.322046 5.621564 11.239003 2.086615 12 C 2.430500 3.595007 3.343634 9.958970 3.466765 13 C 3.268441 4.342375 2.936232 9.932569 4.233661 14 C 4.599306 5.839093 2.466974 10.019210 5.691045 15 C 5.704441 6.833320 3.156329 10.327285 6.707236 16 C 4.710470 6.397714 1.304290 8.879953 5.968029 17 C 5.996129 8.001295 2.305012 7.760184 7.316596 18 C 5.206860 7.320612 1.376171 6.856121 6.511069 19 C 8.152242 10.289595 6.471216 1.163350 9.004925 20 C 5.574343 7.804100 2.454857 5.389468 6.796818 21 C 6.461353 8.718337 3.724411 4.831537 7.647329 22 C 7.174218 9.428678 4.867731 3.509043 8.249700 23 C 7.105842 9.309483 5.075063 2.592283 8.080119 24 C 6.307341 8.456507 4.238822 3.509303 7.275940 25 C 5.491210 7.665098 2.858261 4.832205 6.594052 26 C 3.957204 4.230322 4.394356 11.253175 4.541249 27 C 4.285955 4.257666 5.157055 11.402378 4.592379 28 C 5.350069 4.781172 6.511977 12.711336 5.402358 29 C 6.050709 5.254000 7.185975 13.809657 6.094428 30 C 5.822872 5.227445 6.663071 13.695304 6.055187 31 C 4.846011 4.735334 5.331352 12.482861 5.328986 32 H 2.100625 2.150666 6.334713 9.547773 1.081667 33 H 3.230928 2.150416 6.103815 12.181872 3.146738 34 H 3.243108 4.991754 1.871847 8.084179 4.357720 35 H 5.084458 6.085149 3.317764 10.924887 6.118964 36 H 6.860056 8.892971 3.349007 7.722101 8.169877 37 H 6.823489 9.041544 4.066006 5.637484 8.039286 38 H 7.994572 10.235001 5.828122 3.490093 9.041227 39 H 6.579937 8.606257 4.881068 3.490953 7.420814 40 H 5.109716 7.161968 2.511451 5.648264 6.180041 41 H 4.072224 4.329052 4.902321 10.586745 4.387566 42 H 6.987856 5.959532 8.262292 14.807531 6.901857 43 H 6.627985 5.917327 7.425743 14.614053 6.839263 44 H 3.262674 3.967540 4.052636 10.891575 4.125049 45 H 2.527348 4.201093 2.745518 9.134502 3.762614 46 H 5.591155 6.853124 2.959128 9.580191 6.575816 47 H 6.617723 7.836889 3.472848 10.541530 7.685004 48 H 6.028970 6.810033 4.157516 11.270941 6.880155 11 12 13 14 15 11 C 0.000000 12 C 2.515771 0.000000 13 C 3.324614 1.554222 0.000000 14 C 4.741729 2.544915 1.562860 0.000000 15 C 5.811136 3.913761 2.553552 1.532997 0.000000 16 C 5.413848 2.953154 2.505731 1.501884 2.481028 17 C 7.162726 4.732639 4.781303 3.914689 4.691837 18 C 6.619498 4.331707 4.226564 3.661955 4.345263 19 C 10.280797 8.883317 8.850641 8.888966 9.227989 20 C 7.321048 5.299352 5.225552 4.916098 5.463664 21 C 8.295330 6.323325 6.462108 6.129650 6.763728 22 C 9.166609 7.399343 7.522799 7.323878 7.871943 23 C 9.169360 7.597787 7.555069 7.514600 7.902861 24 C 8.297945 6.772604 6.532879 6.569563 6.831073 25 C 7.331661 5.582472 5.284245 5.209774 5.523475 26 C 3.187088 2.502826 1.520208 2.534755 3.001389 27 C 3.557520 3.558767 2.529382 3.631768 3.688124 28 C 4.185428 4.691581 3.804259 4.784190 4.697674 29 C 4.494133 5.048808 4.347020 5.135727 5.138161 30 C 4.200515 4.366725 3.844402 4.425717 4.666243 31 C 3.551873 3.092123 2.557076 3.118733 3.625089 32 H 3.131246 4.454038 5.157543 6.595831 7.552597 33 H 1.080664 2.847597 3.526522 4.801367 5.821337 34 H 4.364741 2.663510 1.921354 2.472135 3.048942 35 H 4.863028 2.745062 2.170143 1.093044 2.158205 36 H 8.081082 5.685935 5.840125 4.953267 5.697653 37 H 8.534818 6.468576 6.753668 6.299220 7.052475 38 H 9.998034 8.254008 8.482717 8.257841 8.857733 39 H 8.554654 7.242237 6.880377 7.045075 7.164539 40 H 6.798179 5.117213 4.578732 4.582193 4.735979 41 H 3.863772 3.802599 2.722959 3.875162 3.838174 42 H 5.318138 6.093955 5.431341 6.189485 6.109495 43 H 4.863887 5.049452 4.694523 5.099556 5.379638 44 H 2.727867 1.090508 2.193507 2.811140 4.225811 45 H 3.309895 1.091115 2.181702 2.753212 4.188190 46 H 5.988418 4.210903 2.772400 2.166508 1.092399 47 H 6.772869 4.711506 3.507575 2.172276 1.092945 48 H 5.768976 4.233587 2.815855 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726416 6.610153 5.692775 0.000000 20 C 3.590448 2.535615 1.466761 4.226117 0.000000 21 C 4.716929 3.032159 2.500745 3.716796 1.403202 22 C 5.971900 4.410158 3.771767 2.451250 2.424116 23 C 6.314502 5.205639 4.263852 1.428933 2.797185 24 C 5.532192 4.942879 3.760028 2.451195 2.424734 25 C 4.148585 3.760438 2.481919 3.717147 1.402993 26 C 3.850543 6.217396 5.715598 10.202034 6.705089 27 C 4.868773 7.214292 6.515894 10.419011 7.308431 28 C 6.129090 8.515550 7.875195 11.751062 8.693013 29 C 6.577131 8.977059 8.523960 12.809245 9.494925 30 C 5.864790 8.201905 7.933823 12.641622 9.044845 31 C 4.514012 6.830176 6.574583 11.406408 7.713089 32 H 6.758709 7.926866 7.031294 8.800936 7.105706 33 H 5.676862 7.564051 7.156354 11.193137 8.008728 34 H 2.412579 4.131547 3.108342 7.020825 3.706416 35 H 2.121051 4.272452 4.332268 9.781111 5.694182 36 H 3.491442 1.081058 2.215522 6.611645 2.942264 37 H 4.824479 2.746880 2.727973 4.584403 2.163215 38 H 6.862377 5.077625 4.648240 2.673125 3.409001 39 H 6.175216 5.882384 4.631249 2.673440 3.409764 40 H 3.766963 4.026882 2.681387 4.593311 2.152999 41 H 4.889192 7.110243 6.236238 9.646789 6.839688 42 H 7.644922 10.048577 9.603924 13.824365 10.567540 43 H 6.510090 8.765730 8.639057 13.542079 9.826074 44 H 3.359281 5.080066 4.953189 9.799772 6.063421 45 H 2.559112 3.872548 3.486213 8.044699 4.415632 46 H 2.756284 4.797752 4.168789 8.517905 5.050190 47 H 2.702931 4.532662 4.420974 9.432969 5.596819 48 H 3.435156 5.726838 5.396878 10.189248 6.502773 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411228 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967980 8.999645 8.949175 7.849386 6.649528 27 C 8.626952 9.520550 9.268556 8.057353 6.989104 28 C 10.013249 10.904852 10.627428 9.395437 8.354285 29 C 10.780190 11.772929 11.622212 10.444001 9.319457 30 C 10.267464 11.363566 11.376842 10.291307 9.073638 31 C 8.911901 10.034654 10.110749 9.076577 7.823969 32 H 7.865381 8.297416 8.020964 7.270808 6.783061 33 H 9.012764 9.970620 10.030388 9.139841 8.091157 34 H 5.029807 5.920529 5.767949 4.661176 3.470786 35 H 6.797959 8.064103 8.383658 7.524502 6.151328 36 H 2.940042 4.261536 5.278861 5.290432 4.290539 37 H 1.085433 2.135515 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144949 1.084694 41 H 8.174258 8.951525 8.567819 7.305555 6.341031 42 H 11.858756 12.839034 12.658812 11.460789 10.359800 43 H 11.003320 12.152301 12.248384 11.207899 9.956661 44 H 7.008997 8.164332 8.485002 7.726780 6.498037 45 H 5.334390 6.431922 6.740071 6.042503 4.861857 46 H 6.414691 7.393624 7.255640 6.089195 4.861872 47 H 6.811099 7.960421 8.092335 7.110069 5.798250 48 H 7.818067 8.910432 8.888892 7.764422 6.488265 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507302 5.412234 6.187558 6.972859 7.047381 33 H 3.029396 3.508773 3.876225 3.858897 3.416971 34 H 3.192587 3.612351 4.998960 5.878808 5.632094 35 H 2.761866 4.048080 5.009122 5.062321 4.101981 36 H 7.271814 8.289961 9.586953 10.019027 9.199573 37 H 8.272369 9.073388 10.446773 11.099636 10.461951 38 H 9.975265 10.539595 11.924887 12.764244 12.310585 39 H 8.075249 8.096817 9.378971 10.520016 10.510151 40 H 5.840288 6.067373 7.410398 8.422122 8.265129 41 H 2.147221 1.082981 2.149436 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383489 2.165420 1.084906 44 H 2.739429 3.977595 4.907963 4.960368 4.030941 45 H 3.453173 4.465101 5.683947 6.108620 5.413808 46 H 3.330033 3.685489 4.786077 5.491232 5.257724 47 H 4.009205 4.748953 5.679606 6.002461 5.433544 48 H 2.665091 3.207623 3.966938 4.283528 3.885934 31 32 33 34 35 31 C 0.000000 32 H 6.363737 0.000000 33 H 2.966035 4.162851 0.000000 34 H 4.428285 4.985621 4.936293 0.000000 35 H 2.822194 7.099962 4.713790 3.478325 0.000000 36 H 7.829354 8.731962 8.488233 5.171439 5.219357 37 H 9.082498 8.325756 9.186869 5.558689 6.815444 38 H 10.966881 9.046318 10.806830 6.942790 8.936767 39 H 9.374283 7.323923 9.421127 4.961531 8.060668 40 H 7.073768 6.435761 7.515794 2.703040 5.604243 41 H 3.371248 5.057625 4.094045 3.176232 4.531426 42 H 3.392061 7.729958 4.620949 6.934223 6.071506 43 H 2.137773 7.851822 3.940336 6.552802 4.572821 44 H 2.797354 5.163321 2.684258 3.641854 2.564917 45 H 4.096414 4.613590 3.793029 2.552825 3.055633 46 H 4.260105 7.310226 6.158652 2.615573 3.063796 47 H 4.433334 8.529889 6.745865 3.862378 2.517328 48 H 3.079622 7.765004 5.621528 3.717258 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324844 0.000000 38 H 4.726961 2.462525 0.000000 39 H 6.304210 4.963924 4.307899 0.000000 40 H 4.757362 4.302272 4.962781 2.477741 0.000000 41 H 8.185448 8.732002 9.991585 7.243204 5.377435 42 H 11.087160 12.184159 13.834831 11.494571 9.442841 43 H 9.714936 11.114605 13.068617 11.478516 9.188232 44 H 5.965975 7.011598 8.965295 8.253403 6.074683 45 H 4.771306 5.428332 7.243978 6.627383 4.575211 46 H 5.813989 6.860846 8.424719 6.308650 3.967743 47 H 5.432687 7.011836 8.900465 7.515357 5.117009 48 H 6.732076 8.111632 9.907422 8.018039 5.634603 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465625 5.956982 4.509837 0.000000 45 H 4.539663 7.164247 6.067670 1.773165 0.000000 46 H 3.523837 6.455145 6.092755 4.758796 4.400551 47 H 4.916975 6.925706 6.014404 4.911380 4.844922 48 H 3.563083 5.188411 4.586176 4.420201 4.745669 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327057 0.0737501 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8659351596 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8115287211 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= -0.000026 -0.000004 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 367. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1434 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1898. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2391 71. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000226 -0.000003048 -0.000001845 2 9 -0.000000457 -0.000001596 -0.000001044 3 9 0.000002249 0.000002610 0.000001213 4 8 0.000000642 0.000000874 0.000000084 5 7 -0.000002142 0.000001059 0.000000686 6 7 -0.000001937 0.000001193 0.000001250 7 7 -0.000002925 0.000002080 0.000001630 8 7 0.000000260 -0.000000894 -0.000000651 9 7 0.000000071 0.000001985 0.000001179 10 6 -0.000002789 0.000002326 0.000002266 11 6 -0.000002501 0.000001074 0.000001261 12 6 -0.000001439 -0.000000511 -0.000000026 13 6 0.000000188 -0.000000061 -0.000000194 14 6 0.000000745 -0.000001304 -0.000000924 15 6 0.000002281 -0.000001000 -0.000001006 16 6 0.000000357 -0.000001757 -0.000001165 17 6 -0.000000446 -0.000002501 -0.000001670 18 6 0.000000105 -0.000001409 -0.000000757 19 6 0.000000183 0.000001407 0.000000919 20 6 0.000000030 -0.000000664 -0.000000377 21 6 -0.000000714 -0.000001006 -0.000000688 22 6 -0.000000451 -0.000000486 -0.000000173 23 6 -0.000000076 0.000000746 0.000000500 24 6 0.000000747 0.000001100 0.000000586 25 6 0.000000749 0.000000372 0.000000127 26 6 0.000000547 0.000000163 0.000000096 27 6 0.000001280 0.000001229 0.000000544 28 6 0.000001189 0.000001625 0.000000951 29 6 0.000001216 0.000000858 0.000000268 30 6 0.000000539 -0.000000249 -0.000000215 31 6 -0.000000008 -0.000000472 -0.000000323 32 1 -0.000002948 0.000003076 0.000002472 33 1 -0.000002245 0.000000702 0.000000915 34 1 0.000000637 0.000000308 0.000000361 35 1 0.000000329 -0.000001997 -0.000001328 36 1 -0.000000636 -0.000003160 -0.000001845 37 1 -0.000001301 -0.000001859 -0.000000963 38 1 -0.000001223 -0.000000670 -0.000000219 39 1 0.000001369 0.000001918 0.000001001 40 1 0.000001317 0.000000717 0.000000192 41 1 0.000001448 0.000001835 0.000000931 42 1 0.000001348 0.000001138 0.000000519 43 1 0.000000126 -0.000000816 -0.000000542 44 1 -0.000001843 -0.000001033 -0.000000364 45 1 -0.000001697 -0.000000532 -0.000000037 46 1 0.000002729 -0.000000442 -0.000000764 47 1 0.000002719 -0.000001968 -0.000001738 48 1 0.000002605 -0.000000963 -0.000001092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003160 RMS 0.000001348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000283 RMS 0.000000065 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= 2.73D-11 DEPred=-1.90D-11 R=-1.44D+00 Trust test=-1.44D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-5.68652015D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.39759518D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002834 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 0.00000 0.00000 0.00000 0.00000 3.27922 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R4 2.54428 0.00000 0.00000 0.00000 0.00000 2.54429 R5 2.65515 0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.84976 0.00000 0.00000 0.00000 0.00000 1.84976 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54119 -0.00000 0.00000 -0.00000 -0.00000 2.54119 R9 2.72580 0.00000 0.00000 0.00000 0.00000 2.72580 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49830 -0.00000 0.00000 -0.00000 -0.00000 2.49830 R13 2.46475 -0.00000 0.00000 -0.00000 -0.00000 2.46475 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06555 0.00000 0.00000 -0.00000 -0.00000 2.06555 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70029 0.00000 0.00000 0.00000 0.00000 2.70029 R33 2.65167 -0.00000 0.00000 -0.00000 -0.00000 2.65167 R34 2.65127 -0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65140 -0.00000 0.00000 -0.00000 -0.00000 2.65140 R38 2.05055 -0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64971 -0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 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 1.56443 0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85047 0.00000 0.00000 0.00000 0.00000 1.85047 A3 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11243 0.00000 0.00000 0.00000 0.00000 2.11244 A5 2.25108 -0.00000 0.00000 -0.00000 -0.00000 2.25108 A6 1.78642 -0.00000 0.00000 -0.00000 -0.00000 1.78642 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96125 0.00000 0.00000 0.00000 0.00000 1.96125 A9 2.01067 -0.00000 0.00000 0.00000 0.00000 2.01067 A10 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15103 -0.00000 0.00000 -0.00000 -0.00000 2.15103 A12 1.92756 0.00000 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 1.94258 -0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90267 -0.00000 0.00000 -0.00000 -0.00000 1.90267 A17 1.86640 -0.00000 0.00000 0.00000 0.00000 1.86640 A18 1.93475 0.00000 0.00000 -0.00000 -0.00000 1.93474 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89779 -0.00000 0.00000 -0.00000 -0.00000 1.89779 A21 1.91674 0.00000 0.00000 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0.03242 D103 0.00100 0.00000 0.00000 -0.00000 -0.00000 0.00100 D104 3.13693 0.00000 0.00000 -0.00000 -0.00000 3.13693 D105 -0.02773 -0.00000 0.00000 -0.00000 -0.00000 -0.02773 D106 3.10241 -0.00000 0.00000 -0.00000 -0.00000 3.10240 D107 -3.13141 -0.00000 0.00000 0.00000 0.00000 -3.13141 D108 -0.00128 -0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.13922 -0.00000 0.00000 -0.00000 -0.00000 3.13922 D110 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D111 0.00334 -0.00000 0.00000 -0.00000 -0.00000 0.00334 D112 -3.13584 0.00000 0.00000 0.00000 0.00000 -3.13584 D113 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D114 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D115 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 D116 3.14016 -0.00000 0.00000 0.00000 0.00000 3.14016 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D120 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13079 0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.887075D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995441 7.984301 6.706317 2 9 0 -2.014302 10.796733 2.824209 3 9 0 2.463747 9.476364 0.054287 4 8 0 1.049216 8.394193 4.507369 5 7 0 1.083031 11.160041 5.095506 6 7 0 2.108704 10.875576 5.924526 7 7 0 2.700842 12.490064 4.453911 8 7 0 -0.529432 7.361494 6.476605 9 7 0 3.814982 4.264220 11.912592 10 6 0 3.051101 11.700000 5.501636 11 6 0 1.454047 12.115010 4.224471 12 6 0 -0.144468 10.404106 5.144610 13 6 0 -0.084089 9.167660 4.204844 14 6 0 -1.387652 8.322017 4.372606 15 6 0 -1.376624 7.099754 3.447388 16 6 0 -1.519683 7.874235 5.800091 17 6 0 -2.201415 7.296722 8.061962 18 6 0 -0.888169 7.035719 7.764636 19 6 0 3.016083 4.736445 11.211060 20 6 0 0.111761 6.450621 8.664184 21 6 0 -0.089853 6.417309 10.052427 22 6 0 0.857272 5.852853 10.892014 23 6 0 2.034525 5.316013 10.349380 24 6 0 2.251843 5.351016 8.964598 25 6 0 1.295139 5.914781 8.134202 26 6 0 0.062860 9.644520 2.768863 27 6 0 1.203654 9.323511 2.033394 28 6 0 1.350578 9.800497 0.738776 29 6 0 0.394187 10.599688 0.128433 30 6 0 -0.749338 10.926287 0.851622 31 6 0 -0.894013 10.448219 2.145031 32 1 0 4.024369 11.736145 5.972215 33 1 0 0.792754 12.501761 3.462271 34 1 0 0.850017 7.941961 5.352328 35 1 0 -2.242497 8.956742 4.125404 36 1 0 -2.739546 7.104417 8.979633 37 1 0 -0.985669 6.851882 10.484660 38 1 0 0.697494 5.832424 11.965098 39 1 0 3.163804 4.934616 8.549071 40 1 0 1.454547 5.937025 7.061515 41 1 0 1.972612 8.706132 2.481049 42 1 0 0.543398 10.955663 -0.885222 43 1 0 -1.529816 11.547838 0.425536 44 1 0 -0.974931 11.057083 4.874127 45 1 0 -0.276419 10.078950 6.177758 46 1 0 -0.498368 6.482902 3.651091 47 1 0 -2.273726 6.494757 3.601388 48 1 0 -1.346469 7.412748 2.400486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893175 0.000000 3 F 8.733756 5.428514 0.000000 4 O 4.621972 4.241505 4.796033 0.000000 5 N 5.414238 3.858012 5.491360 2.827890 0.000000 6 N 5.918020 5.159202 6.045127 3.047640 1.349147 7 N 7.604135 5.268385 5.338099 4.416660 2.190415 8 N 2.553793 5.229312 7.394455 2.726992 4.351601 9 N 9.344848 12.619548 13.023505 8.918715 10.074153 10 C 7.198496 5.800242 5.912965 3.990547 2.080816 11 C 6.558983 3.965859 5.037101 3.753451 1.344738 12 C 4.052460 3.005777 5.794383 2.422954 1.442429 13 C 4.016675 2.878499 4.879948 1.405044 2.474880 14 C 2.853987 2.985706 5.900312 2.441659 3.831611 15 C 3.744811 3.802978 5.648882 2.946834 5.025150 16 C 1.735287 4.200180 7.172782 2.922452 4.250539 17 C 1.714940 6.302313 9.520370 4.940261 5.874750 18 C 2.541740 6.310405 8.754517 4.026003 5.293384 19 C 8.184113 11.505265 12.134475 7.885883 9.077404 20 C 3.979965 7.583808 9.424293 4.683525 5.988110 21 C 4.700464 8.667755 10.762969 5.996100 6.959901 22 C 6.075074 9.888243 11.539797 6.874514 7.862360 23 C 6.759603 10.151822 11.112231 6.676460 7.915882 24 C 6.290311 9.249875 9.821254 5.529387 7.076776 25 C 4.973012 7.936112 8.907050 4.400213 6.065592 26 C 5.254814 2.375976 3.627872 2.357672 2.958179 27 C 6.423558 3.626433 2.351183 2.647270 3.572664 28 C 7.602499 4.082148 1.346378 4.033708 4.571765 29 C 7.848463 3.620339 2.355936 4.946550 5.045822 30 C 6.926594 2.346916 3.614131 4.796956 4.628474 31 C 5.593944 1.355652 4.073115 3.684535 3.622250 32 H 7.993308 6.874445 6.524111 4.708073 3.122817 33 H 6.729167 3.345714 4.853823 4.246188 2.133525 34 H 4.077086 4.769217 5.746978 0.978850 3.236710 35 H 2.858964 2.265115 6.244417 3.361210 4.105456 36 H 2.451050 7.214459 10.600104 6.001615 6.793131 37 H 4.426899 8.677698 11.295090 6.499806 7.202967 38 H 6.776661 10.749607 12.580357 7.893294 8.701921 39 H 7.115661 9.692845 9.658101 5.724990 7.417051 40 H 4.911202 7.321505 7.914964 3.567300 5.593131 41 H 6.561668 4.514848 2.592999 2.248542 3.694376 42 H 8.887284 4.508543 2.599758 5.991412 6.008501 43 H 7.368518 2.559789 4.514131 5.766996 5.365257 44 H 4.108694 2.313059 6.128135 3.364916 2.072394 45 H 3.472752 3.844702 6.735615 2.717703 2.046492 46 H 4.221846 4.646604 5.538225 2.604086 5.144200 47 H 3.518550 4.379304 6.626882 3.933269 5.938442 48 H 4.646070 3.475183 4.927566 3.337888 5.216111 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428694 6.389695 0.000000 9 N 9.081759 11.159648 7.616889 0.000000 10 C 1.321598 1.358164 5.709065 9.847573 0.000000 11 C 2.203397 1.322046 5.621585 11.239044 2.086615 12 C 2.430501 3.595007 3.343636 9.958968 3.466766 13 C 3.268428 4.342378 2.936233 9.932565 4.233654 14 C 4.599307 5.839094 2.466973 10.019207 5.691046 15 C 5.704434 6.833320 3.156326 10.327280 6.707231 16 C 4.710491 6.397727 1.304289 8.879951 5.968049 17 C 5.996162 8.001310 2.305012 7.760184 7.316628 18 C 5.206895 7.320640 1.376171 6.856120 6.511108 19 C 8.152282 10.289657 6.471215 1.163350 9.004990 20 C 5.574382 7.804141 2.454857 5.389467 6.796867 21 C 6.461375 8.718354 3.724408 4.831537 7.647359 22 C 7.174243 9.428705 4.867729 3.509044 8.249738 23 C 7.105883 9.309540 5.075062 2.592283 8.080182 24 C 6.307400 8.456589 4.238823 3.509302 7.276023 25 C 5.491270 7.665174 2.858263 4.832204 6.594131 26 C 3.957169 4.230303 4.394356 11.253170 4.541215 27 C 4.285899 4.257645 5.157056 11.402369 4.592327 28 C 5.350005 4.781131 6.511977 12.711326 5.402289 29 C 6.050651 5.253946 7.185977 13.809649 6.094357 30 C 5.822828 5.227392 6.663073 13.695299 6.055130 31 C 4.845980 4.735297 5.331353 12.482857 5.328946 32 H 2.100625 2.150666 6.334753 9.547858 1.081667 33 H 3.230929 2.150416 6.103829 12.181907 3.146738 34 H 3.243116 4.991788 1.871850 8.084174 4.357742 35 H 5.084459 6.085137 3.317763 10.924885 6.118959 36 H 6.860091 8.892985 3.349006 7.722099 8.169910 37 H 6.823495 9.041537 4.066001 5.637486 8.039296 38 H 7.994586 10.235014 5.828118 3.490094 9.041253 39 H 6.580006 8.606362 4.881070 3.490951 7.420915 40 H 5.109790 7.162065 2.511455 5.648263 6.180137 41 H 4.072167 4.329047 4.902321 10.586733 4.387520 42 H 6.987794 5.959471 8.262294 14.807522 6.901780 43 H 6.627945 5.917269 7.425745 14.614049 6.839207 44 H 3.262681 3.967533 4.052627 10.891568 4.125050 45 H 2.527361 4.201095 2.745523 9.134494 3.762623 46 H 5.591147 6.853135 2.959124 9.580185 6.575816 47 H 6.617722 7.836890 3.472847 10.541526 7.685004 48 H 6.028952 6.810024 4.157514 11.270935 6.880137 11 12 13 14 15 11 C 0.000000 12 C 2.515770 0.000000 13 C 3.324624 1.554222 0.000000 14 C 4.741729 2.544915 1.562861 0.000000 15 C 5.811141 3.913760 2.553551 1.532996 0.000000 16 C 5.413854 2.953154 2.505731 1.501884 2.481028 17 C 7.162726 4.732633 4.781301 3.914689 4.691841 18 C 6.619512 4.331704 4.226563 3.661955 4.345264 19 C 10.280836 8.883315 8.850637 8.888963 9.227985 20 C 7.321071 5.299350 5.225549 4.916097 5.463664 21 C 8.295329 6.323306 6.462096 6.129646 6.763730 22 C 9.166617 7.399327 7.522788 7.323874 7.871944 23 C 9.169396 7.597785 7.555066 7.514598 7.902857 24 C 8.298005 6.772617 6.532886 6.569563 6.831065 25 C 7.331718 5.582488 5.284254 5.209775 5.523468 26 C 3.187087 2.502824 1.520208 2.534757 3.001391 27 C 3.557525 3.558762 2.529381 3.631773 3.688132 28 C 4.185421 4.691575 3.804258 4.784195 4.697683 29 C 4.494111 5.048805 4.347020 5.135732 5.138169 30 C 4.200486 4.366724 3.844402 4.425720 4.666246 31 C 3.551851 3.092124 2.557076 3.118734 3.625089 32 H 3.131246 4.454039 5.157533 6.595832 7.552590 33 H 1.080664 2.847595 3.526542 4.801368 5.821349 34 H 4.364774 2.663514 1.921356 2.472137 3.048941 35 H 4.863015 2.745063 2.170144 1.093044 2.158205 36 H 8.081079 5.685929 5.840123 4.953268 5.697658 37 H 8.534793 6.468544 6.753648 6.299213 7.052480 38 H 9.998028 8.253984 8.482701 8.257836 8.857735 39 H 8.554735 7.242261 6.880390 7.045077 7.164529 40 H 6.798259 5.117245 4.578752 4.582196 4.735967 41 H 3.863791 3.802591 2.722957 3.875166 3.838183 42 H 5.318113 6.093951 5.431341 6.189491 6.109503 43 H 4.863850 5.049452 4.694524 5.099558 5.379639 44 H 2.727856 1.090508 2.193504 2.811130 4.225802 45 H 3.309891 1.091115 2.181703 2.753221 4.188195 46 H 5.988433 4.210901 2.772398 2.166508 1.092399 47 H 6.772871 4.711506 3.507575 2.172276 1.092945 48 H 5.768976 4.233586 2.815853 2.172032 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726415 6.610153 5.692775 0.000000 20 C 3.590448 2.535615 1.466760 4.226117 0.000000 21 C 4.716927 3.032163 2.500745 3.716797 1.403202 22 C 5.971899 4.410160 3.771767 2.451250 2.424116 23 C 6.314501 5.205639 4.263852 1.428933 2.797185 24 C 5.532191 4.942877 3.760028 2.451194 2.424733 25 C 4.148585 3.760435 2.481918 3.717147 1.402993 26 C 3.850545 6.217395 5.715597 10.202030 6.705087 27 C 4.868776 7.214292 6.515892 10.419003 7.308427 28 C 6.129094 8.515550 7.875194 11.751053 8.693010 29 C 6.577134 8.977061 8.523961 12.809238 9.494923 30 C 5.864793 8.201907 7.933823 12.641617 9.044844 31 C 4.514014 6.830176 6.574583 11.406406 7.713088 32 H 6.758734 7.926911 7.031345 8.801019 7.105770 33 H 5.676861 7.564035 7.156357 11.193169 8.008741 34 H 2.412583 4.131548 3.108343 7.020820 3.706415 35 H 2.121051 4.272452 4.332268 9.781109 5.694181 36 H 3.491443 1.081058 2.215521 6.611643 2.942262 37 H 4.824475 2.746886 2.727972 4.584403 2.163214 38 H 6.862374 5.077629 4.648240 2.673125 3.409001 39 H 6.175217 5.882380 4.631248 2.673439 3.409764 40 H 3.766964 4.026876 2.681386 4.593311 2.152999 41 H 4.889194 7.110242 6.236237 9.646779 6.839683 42 H 7.644927 10.048579 9.603925 13.824357 10.567538 43 H 6.510093 8.765731 8.639058 13.542075 9.826074 44 H 3.359269 5.080047 4.953174 9.799764 6.063408 45 H 2.559122 3.872549 3.486212 8.044692 4.415628 46 H 2.756283 4.797756 4.168790 8.517899 5.050188 47 H 2.702931 4.532670 4.420978 9.432966 5.596820 48 H 3.435155 5.726841 5.396879 10.189243 6.502772 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411227 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967968 8.999634 8.949171 7.849391 6.649535 27 C 8.626938 9.520536 9.268550 8.057357 6.989111 28 C 10.013235 10.904837 10.627421 9.395440 8.354291 29 C 10.780178 11.772916 11.622207 10.444005 9.319464 30 C 10.267454 11.363555 11.376839 10.291312 9.073646 31 C 8.911891 10.034644 10.110747 9.076584 7.823977 32 H 7.865429 8.297473 8.021044 7.270906 6.783153 33 H 9.012752 9.970617 10.030415 9.139895 8.091207 34 H 5.029796 5.920519 5.767945 4.661181 3.470795 35 H 6.797955 8.064100 8.383657 7.524503 6.151330 36 H 2.940047 4.261538 5.278859 5.290426 4.290533 37 H 1.085433 2.135516 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144950 1.084695 41 H 8.174243 8.951509 8.567811 7.305558 6.341037 42 H 11.858744 12.839021 12.658806 11.460793 10.359807 43 H 11.003311 12.152292 12.248382 11.207905 9.956668 44 H 7.008969 8.164309 8.484993 7.726786 6.498044 45 H 5.334368 6.431902 6.740064 6.042512 4.861869 46 H 6.414693 7.393625 7.255636 6.089185 4.861863 47 H 6.811108 7.960428 8.092333 7.110059 5.798239 48 H 7.818068 8.910432 8.888888 7.764416 6.488258 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789203 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507260 5.412167 6.187470 6.972772 7.047313 33 H 3.029420 3.508818 3.876264 3.858914 3.416965 34 H 3.192587 3.612348 4.998957 5.878807 5.632094 35 H 2.761868 4.048085 5.009128 5.062327 4.101985 36 H 7.271813 8.289961 9.586954 10.019029 9.199575 37 H 8.272349 9.073367 10.446752 11.099617 10.461933 38 H 9.975248 10.539575 11.924866 12.764225 12.310569 39 H 8.075262 8.096829 9.378981 10.520027 10.510163 40 H 5.840306 6.067392 7.410415 8.422139 8.265145 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383488 2.165421 1.084906 44 H 2.739432 3.977596 4.907966 4.960374 4.030949 45 H 3.453173 4.465093 5.683940 6.108618 5.413811 46 H 3.330034 3.685496 4.786085 5.491238 5.257726 47 H 4.009207 4.748961 5.679617 6.002469 5.433547 48 H 2.665092 3.207631 3.966949 4.283537 3.885936 31 32 33 34 35 31 C 0.000000 32 H 6.363692 0.000000 33 H 2.966030 4.162851 0.000000 34 H 4.428286 4.985640 4.936331 0.000000 35 H 2.822196 7.099959 4.713772 3.478328 0.000000 36 H 7.829354 8.732011 8.488212 5.171440 5.219359 37 H 9.082480 8.325783 9.186831 5.558674 6.815437 38 H 10.966867 9.046362 10.806812 6.942777 8.936762 39 H 9.374296 7.324040 9.421204 4.961543 8.060671 40 H 7.073784 6.435865 7.515869 2.703063 5.604246 41 H 3.371248 5.057562 4.094100 3.176227 4.531430 42 H 3.392062 7.729861 4.620962 6.934222 6.071513 43 H 2.137773 7.851757 3.940312 6.552803 4.572824 44 H 2.797361 5.163325 2.684239 3.641853 2.564907 45 H 4.096420 4.613602 3.793021 2.552825 3.055646 46 H 4.260105 7.310221 6.158677 2.615569 3.063796 47 H 4.433334 8.529888 6.745869 3.862378 2.517328 48 H 3.079620 7.764980 5.621540 3.717255 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324858 0.000000 38 H 4.726967 2.462526 0.000000 39 H 6.304202 4.963924 4.307898 0.000000 40 H 4.757352 4.302271 4.962781 2.477742 0.000000 41 H 8.185446 8.731980 9.991563 7.243216 5.377455 42 H 11.087162 12.184140 13.834813 11.494582 9.442857 43 H 9.714938 11.114588 13.068603 11.478528 9.188246 44 H 5.965955 7.011555 8.965263 8.253420 6.074704 45 H 4.771305 5.428297 7.243950 6.627401 4.575240 46 H 5.813994 6.860851 8.424721 6.308637 3.967726 47 H 5.432697 7.011851 8.900477 7.515340 5.116988 48 H 6.732081 8.111635 9.907423 8.018030 5.634594 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523287 0.000000 44 H 4.465625 5.956988 4.509846 0.000000 45 H 4.539651 7.164244 6.067676 1.773165 0.000000 46 H 3.523847 6.455152 6.092755 4.758788 4.400553 47 H 4.916984 6.925716 6.014405 4.911371 4.844931 48 H 3.563093 5.188421 4.586176 4.420195 4.745674 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327059 0.0737500 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8660668790 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8116603837 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= 0.000026 0.000004 -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 4.22D-15 for 368. 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 3.55D-15 for 368. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2345 1314. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000206 -0.000002980 -0.000001916 2 9 -0.000000537 -0.000001595 -0.000000795 3 9 0.000001983 0.000002646 0.000001376 4 8 0.000000613 0.000000615 0.000000669 5 7 -0.000001934 0.000000323 0.000000919 6 7 -0.000002555 0.000001680 0.000001390 7 7 -0.000002717 0.000002232 0.000002122 8 7 0.000000611 -0.000000878 -0.000000641 9 7 0.000000186 0.000001960 0.000001289 10 6 -0.000002650 0.000002275 0.000001642 11 6 -0.000002266 0.000001214 0.000001050 12 6 -0.000001413 -0.000000212 0.000000069 13 6 0.000000069 -0.000000271 -0.000000068 14 6 0.000000779 -0.000001283 -0.000001001 15 6 0.000002310 -0.000001293 -0.000001278 16 6 0.000000382 -0.000001497 -0.000001036 17 6 -0.000000281 -0.000002596 -0.000001446 18 6 -0.000000070 -0.000001369 -0.000001010 19 6 0.000000021 0.000001400 0.000000825 20 6 0.000000025 -0.000000687 -0.000000497 21 6 -0.000000673 -0.000001112 -0.000000410 22 6 -0.000000885 -0.000000278 -0.000000076 23 6 0.000000239 0.000000651 0.000000362 24 6 0.000000849 0.000001089 0.000000528 25 6 0.000000788 0.000000446 0.000000121 26 6 0.000000448 0.000000198 -0.000000058 27 6 0.000001072 0.000001288 0.000000634 28 6 0.000001742 0.000001535 0.000000540 29 6 0.000001027 0.000000865 0.000000423 30 6 0.000000364 -0.000000190 -0.000000224 31 6 0.000000314 -0.000000608 -0.000000414 32 1 -0.000003058 0.000003030 0.000002493 33 1 -0.000002345 0.000000685 0.000000791 34 1 0.000000468 0.000000600 0.000000020 35 1 0.000000378 -0.000001966 -0.000001329 36 1 -0.000000761 -0.000003127 -0.000001910 37 1 -0.000001293 -0.000001910 -0.000000972 38 1 -0.000001241 -0.000000691 -0.000000208 39 1 0.000001382 0.000001945 0.000000966 40 1 0.000001343 0.000000696 0.000000232 41 1 0.000001460 0.000001854 0.000000892 42 1 0.000001383 0.000001146 0.000000445 43 1 0.000000183 -0.000000818 -0.000000554 44 1 -0.000001830 -0.000001009 -0.000000286 45 1 -0.000001718 -0.000000726 -0.000000152 46 1 0.000002691 -0.000000421 -0.000000757 47 1 0.000002734 -0.000001894 -0.000001698 48 1 0.000002588 -0.000000960 -0.000001063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003127 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 0.000000327 RMS 0.000000068 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= -2.50D-11 DEPred=-1.89D-11 R= 1.33D+00 Trust test= 1.33D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-5.96560709D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.39759565D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002825 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 -0.00000 0.00000 -0.00000 -0.00000 3.27922 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R4 2.54429 -0.00000 0.00000 -0.00000 -0.00000 2.54428 R5 2.65515 -0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.84976 -0.00000 0.00000 -0.00000 -0.00000 1.84976 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54119 0.00000 0.00000 0.00000 0.00000 2.54119 R9 2.72580 -0.00000 0.00000 -0.00000 -0.00000 2.72580 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49830 0.00000 0.00000 0.00000 0.00000 2.49830 R13 2.46475 0.00000 0.00000 0.00000 0.00000 2.46475 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 -0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06555 -0.00000 0.00000 0.00000 0.00000 2.06555 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70029 -0.00000 0.00000 -0.00000 -0.00000 2.70029 R33 2.65167 0.00000 0.00000 0.00000 0.00000 2.65167 R34 2.65127 0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65140 0.00000 0.00000 0.00000 0.00000 2.65140 R38 2.05055 0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64971 0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 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 1.56443 -0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85047 -0.00000 0.00000 -0.00000 -0.00000 1.85047 A3 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11244 -0.00000 0.00000 -0.00000 -0.00000 2.11243 A5 2.25108 0.00000 0.00000 0.00000 0.00000 2.25108 A6 1.78642 0.00000 0.00000 0.00000 0.00000 1.78642 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96125 -0.00000 0.00000 -0.00000 -0.00000 1.96125 A9 2.01067 0.00000 0.00000 -0.00000 -0.00000 2.01067 A10 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A11 2.15103 0.00000 0.00000 0.00000 0.00000 2.15103 A12 1.92756 -0.00000 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 1.94258 0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90267 0.00000 0.00000 0.00000 0.00000 1.90267 A17 1.86640 0.00000 0.00000 -0.00000 -0.00000 1.86640 A18 1.93474 -0.00000 0.00000 0.00000 0.00000 1.93475 A19 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91787 A20 1.89779 0.00000 0.00000 0.00000 0.00000 1.89779 A21 1.91674 -0.00000 0.00000 -0.00000 -0.00000 1.91674 A22 1.93029 -0.00000 0.00000 0.00000 0.00000 1.93029 A23 1.87349 0.00000 0.00000 0.00000 0.00000 1.87349 A24 1.91044 0.00000 0.00000 0.00000 0.00000 1.91044 A25 1.90219 -0.00000 0.00000 0.00000 0.00000 1.90219 A26 1.93024 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A27 1.93973 0.00000 0.00000 0.00000 0.00000 1.93973 A28 1.91418 -0.00000 0.00000 -0.00000 -0.00000 1.91418 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91405 0.00000 0.00000 -0.00000 -0.00000 1.91405 A31 1.90935 -0.00000 0.00000 0.00000 0.00000 1.90935 A32 1.89582 0.00000 0.00000 -0.00000 -0.00000 1.89582 A33 1.92139 0.00000 0.00000 -0.00000 -0.00000 1.92139 A34 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A35 1.92829 0.00000 0.00000 -0.00000 -0.00000 1.92829 A36 1.89764 0.00000 0.00000 0.00000 0.00000 1.89764 A37 1.89452 0.00000 0.00000 0.00000 0.00000 1.89452 A38 1.89240 0.00000 0.00000 0.00000 0.00000 1.89240 A39 1.98203 0.00000 0.00000 0.00000 0.00000 1.98203 A40 2.15582 -0.00000 0.00000 -0.00000 -0.00000 2.15581 A41 2.14534 -0.00000 0.00000 0.00000 0.00000 2.14534 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10815 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A44 2.24822 0.00000 0.00000 0.00000 0.00000 2.24822 A45 1.99045 0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08372 -0.00000 0.00000 0.00000 0.00000 2.08372 A47 2.20895 -0.00000 0.00000 -0.00000 -0.00000 2.20894 A48 2.11562 -0.00000 0.00000 -0.00000 -0.00000 2.11562 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07813 -0.00000 0.00000 -0.00000 -0.00000 2.07813 A51 2.10696 0.00000 0.00000 0.00000 0.00000 2.10696 A52 2.09791 0.00000 0.00000 0.00000 0.00000 2.09791 A53 2.07814 -0.00000 0.00000 -0.00000 -0.00000 2.07814 A54 2.08860 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A55 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A56 2.09302 0.00000 0.00000 -0.00000 -0.00000 2.09302 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09348 0.00000 0.00000 0.00000 0.00000 2.09348 A59 2.09722 0.00000 0.00000 -0.00000 -0.00000 2.09722 A60 2.08824 -0.00000 0.00000 -0.00000 -0.00000 2.08824 A61 2.09302 0.00000 0.00000 0.00000 0.00000 2.09302 A62 2.10192 -0.00000 0.00000 -0.00000 -0.00000 2.10192 A63 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A64 2.08254 0.00000 0.00000 0.00000 0.00000 2.08254 A65 2.09345 -0.00000 0.00000 -0.00000 -0.00000 2.09345 A66 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A67 2.13671 -0.00000 0.00000 -0.00000 -0.00000 2.13671 A68 2.04572 0.00000 0.00000 0.00000 0.00000 2.04572 A69 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08747 0.00000 0.00000 0.00000 0.00000 2.08747 A71 2.10189 -0.00000 0.00000 -0.00000 -0.00000 2.10189 A72 2.07048 0.00000 0.00000 0.00000 0.00000 2.07048 A73 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A74 2.13573 -0.00000 0.00000 -0.00000 -0.00000 2.13573 A75 2.06327 0.00000 0.00000 0.00000 0.00000 2.06327 A76 2.10042 -0.00000 0.00000 -0.00000 -0.00000 2.10042 A77 2.11950 -0.00000 0.00000 -0.00000 -0.00000 2.11950 A78 2.08233 -0.00000 0.00000 -0.00000 -0.00000 2.08233 A79 2.11930 0.00000 0.00000 -0.00000 -0.00000 2.11929 A80 2.08156 0.00000 0.00000 0.00000 0.00000 2.08156 A81 2.08326 -0.00000 0.00000 -0.00000 -0.00000 2.08326 A82 2.05437 0.00000 0.00000 0.00000 0.00000 2.05437 A83 2.14550 0.00000 0.00000 0.00000 0.00000 2.14550 A84 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14206 -0.00000 0.00000 -0.00000 -0.00000 3.14206 D1 0.00074 -0.00000 0.00000 -0.00000 -0.00000 0.00074 D2 3.14060 -0.00000 0.00000 -0.00001 -0.00001 3.14059 D3 0.00746 0.00000 0.00000 0.00000 0.00000 0.00746 D4 -3.10984 0.00000 0.00000 -0.00000 -0.00000 -3.10984 D5 1.28385 0.00000 0.00000 -0.00000 -0.00000 1.28385 D6 -0.82652 -0.00000 0.00000 0.00000 0.00000 -0.82652 D7 -2.93370 0.00000 0.00000 0.00000 0.00000 -2.93370 D8 0.00848 -0.00000 0.00000 -0.00000 -0.00000 0.00848 D9 3.06138 -0.00000 0.00000 0.00000 0.00000 3.06138 D10 -0.01004 0.00000 0.00000 0.00000 0.00000 -0.01004 D11 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D12 -3.05384 -0.00000 0.00000 -0.00001 -0.00001 -3.05385 D13 0.09595 -0.00000 0.00000 -0.00001 -0.00001 0.09595 D14 -1.55450 -0.00000 0.00000 -0.00003 -0.00003 -1.55453 D15 2.58924 -0.00000 0.00000 -0.00003 -0.00003 2.58921 D16 0.54035 -0.00000 0.00000 -0.00003 -0.00003 0.54031 D17 1.47965 -0.00000 0.00000 -0.00002 -0.00002 1.47963 D18 -0.65979 -0.00000 0.00000 -0.00003 -0.00003 -0.65982 D19 -2.70869 -0.00000 0.00000 -0.00003 -0.00003 -2.70871 D20 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00449 D21 3.12921 -0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D23 -3.13479 0.00000 0.00000 0.00000 0.00000 -3.13479 D24 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D25 3.13966 0.00000 0.00000 0.00000 0.00000 3.13966 D26 -0.00881 0.00000 0.00000 0.00000 0.00000 -0.00881 D27 3.13451 0.00000 0.00000 0.00001 0.00001 3.13451 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13811 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000163 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.889085D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995441 7.984301 6.706313 2 9 0 -2.014304 10.796742 2.824213 3 9 0 2.463719 9.476345 0.054262 4 8 0 1.049214 8.394200 4.507365 5 7 0 1.083041 11.160031 5.095516 6 7 0 2.108685 10.875574 5.924573 7 7 0 2.700884 12.490026 4.453944 8 7 0 -0.529429 7.361503 6.476603 9 7 0 3.814989 4.264237 11.912595 10 6 0 3.051103 11.699978 5.501694 11 6 0 1.454093 12.114980 4.224473 12 6 0 -0.144469 10.404113 5.144603 13 6 0 -0.084091 9.167665 4.204838 14 6 0 -1.387653 8.322022 4.372603 15 6 0 -1.376628 7.099757 3.447386 16 6 0 -1.519681 7.874242 5.800089 17 6 0 -2.201414 7.296721 8.061958 18 6 0 -0.888166 7.035724 7.764633 19 6 0 3.016089 4.736460 11.211060 20 6 0 0.111764 6.450627 8.664181 21 6 0 -0.089865 6.417288 10.052422 22 6 0 0.857261 5.852834 10.892009 23 6 0 2.034531 5.316025 10.349379 24 6 0 2.251864 5.351056 8.964600 25 6 0 1.295159 5.914818 8.134203 26 6 0 0.062854 9.644522 2.768855 27 6 0 1.203640 9.323506 2.033379 28 6 0 1.350557 9.800486 0.738758 29 6 0 0.394164 10.599679 0.128420 30 6 0 -0.749354 10.926287 0.851617 31 6 0 -0.894021 10.448224 2.145028 32 1 0 4.024358 11.736122 5.972302 33 1 0 0.792826 12.501722 3.462245 34 1 0 0.850015 7.941971 5.352324 35 1 0 -2.242499 8.956747 4.125402 36 1 0 -2.739547 7.104413 8.979626 37 1 0 -0.985694 6.851835 10.484653 38 1 0 0.697472 5.832383 11.965092 39 1 0 3.163837 4.934681 8.549076 40 1 0 1.454578 5.937082 7.061519 41 1 0 1.972599 8.706125 2.481030 42 1 0 0.543370 10.955650 -0.885237 43 1 0 -1.529832 11.547840 0.425533 44 1 0 -0.974922 11.057099 4.874114 45 1 0 -0.276433 10.078956 6.177749 46 1 0 -0.498371 6.482906 3.651087 47 1 0 -2.273730 6.494761 3.601390 48 1 0 -1.346476 7.412750 2.400483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893174 0.000000 3 F 8.733751 5.428514 0.000000 4 O 4.621972 4.241503 4.796039 0.000000 5 N 5.414235 3.858023 5.491385 2.827877 0.000000 6 N 5.917996 5.159213 6.045200 3.047650 1.349147 7 N 7.604133 5.268418 5.338138 4.416634 2.190415 8 N 2.553793 5.229309 7.394454 2.726990 4.351583 9 N 9.344848 12.619546 13.023519 8.918718 10.074129 10 C 7.198476 5.800266 5.913043 3.990541 2.080815 11 C 6.558993 3.965886 5.037102 3.753419 1.344738 12 C 4.052464 3.005769 5.794391 2.422953 1.442429 13 C 4.016675 2.878496 4.879949 1.405044 2.474879 14 C 2.853986 2.985706 5.900305 2.441658 3.831609 15 C 3.744806 3.802982 5.648870 2.946837 5.025150 16 C 1.735287 4.200178 7.172778 2.922450 4.250529 17 C 1.714940 6.302311 9.520369 4.940261 5.874742 18 C 2.541740 6.310403 8.754518 4.026003 5.293369 19 C 8.184114 11.505263 12.134488 7.885886 9.077380 20 C 3.979965 7.583805 9.424297 4.683526 5.988091 21 C 4.700462 8.667761 10.762984 5.996110 6.959902 22 C 6.075073 9.888248 11.539814 6.874523 7.862357 23 C 6.759603 10.151820 11.112241 6.676462 7.915859 24 C 6.290313 9.249866 9.821254 5.529379 7.076733 25 C 4.973014 7.936102 8.907046 4.400203 6.065548 26 C 5.254814 2.375976 3.627872 2.357674 2.958192 27 C 6.423555 3.626432 2.351183 2.647275 3.572682 28 C 7.602495 4.082149 1.346378 4.033713 4.571790 29 C 7.848458 3.620339 2.355936 4.946553 5.045849 30 C 6.926590 2.346917 3.614131 4.796958 4.628498 31 C 5.593943 1.355652 4.073115 3.684536 3.622267 32 H 7.993279 6.874470 6.524215 4.708074 3.122816 33 H 6.729192 3.345746 4.853776 4.246144 2.133525 34 H 4.077083 4.769212 5.746982 0.978850 3.236690 35 H 2.858963 2.265115 6.244410 3.361209 4.105459 36 H 2.451049 7.214457 10.600103 6.001616 6.793124 37 H 4.426897 8.677711 11.295112 6.499824 7.202987 38 H 6.776659 10.749616 12.580380 7.893309 8.701930 39 H 7.115663 9.692831 9.658093 5.724975 7.416993 40 H 4.911206 7.321489 7.914948 3.567275 5.593068 41 H 6.561666 4.514848 2.592999 2.248548 3.694389 42 H 8.887279 4.508544 2.599758 5.991415 6.008529 43 H 7.368514 2.559790 4.514131 5.766998 5.365281 44 H 4.108715 2.313049 6.128133 3.364916 2.072396 45 H 3.472745 3.844686 6.735627 2.717706 2.046491 46 H 4.221841 4.646607 5.538214 2.604089 5.144195 47 H 3.518542 4.379309 6.626868 3.933271 5.938440 48 H 4.646065 3.475190 4.927551 3.337892 5.216116 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428665 6.389665 0.000000 9 N 9.081721 11.159583 7.616891 0.000000 10 C 1.321598 1.358164 5.709030 9.847508 0.000000 11 C 2.203397 1.322046 5.621565 11.239004 2.086615 12 C 2.430500 3.595007 3.343634 9.958970 3.466765 13 C 3.268441 4.342375 2.936232 9.932569 4.233661 14 C 4.599306 5.839093 2.466974 10.019210 5.691045 15 C 5.704441 6.833320 3.156328 10.327284 6.707236 16 C 4.710470 6.397714 1.304290 8.879953 5.968029 17 C 5.996128 8.001294 2.305012 7.760184 7.316595 18 C 5.206859 7.320612 1.376171 6.856121 6.511068 19 C 8.152243 10.289595 6.471216 1.163350 9.004925 20 C 5.574343 7.804100 2.454857 5.389468 6.796817 21 C 6.461352 8.718336 3.724411 4.831537 7.647328 22 C 7.174218 9.428677 4.867731 3.509043 8.249699 23 C 7.105842 9.309483 5.075063 2.592283 8.080119 24 C 6.307342 8.456508 4.238822 3.509303 7.275941 25 C 5.491210 7.665098 2.858261 4.832205 6.594052 26 C 3.957204 4.230322 4.394356 11.253175 4.541249 27 C 4.285955 4.257667 5.157056 11.402379 4.592380 28 C 5.350070 4.781173 6.511977 12.711337 5.402359 29 C 6.050710 5.254001 7.185975 13.809658 6.094428 30 C 5.822872 5.227446 6.663071 13.695304 6.055187 31 C 4.846011 4.735334 5.331351 12.482861 5.328987 32 H 2.100625 2.150666 6.334713 9.547773 1.081667 33 H 3.230928 2.150416 6.103815 12.181872 3.146738 34 H 3.243107 4.991754 1.871847 8.084179 4.357720 35 H 5.084457 6.085149 3.317764 10.924887 6.118964 36 H 6.860056 8.892971 3.349007 7.722101 8.169876 37 H 6.823488 9.041543 4.066006 5.637484 8.039285 38 H 7.994571 10.235000 5.828122 3.490093 9.041226 39 H 6.579937 8.606258 4.881068 3.490953 7.420815 40 H 5.109716 7.161969 2.511451 5.648263 6.180042 41 H 4.072225 4.329053 4.902321 10.586745 4.387566 42 H 6.987856 5.959533 8.262292 14.807531 6.901858 43 H 6.627985 5.917328 7.425743 14.614053 6.839263 44 H 3.262674 3.967540 4.052636 10.891575 4.125049 45 H 2.527348 4.201093 2.745518 9.134503 3.762614 46 H 5.591155 6.853124 2.959127 9.580191 6.575816 47 H 6.617723 7.836889 3.472848 10.541530 7.685004 48 H 6.028971 6.810033 4.157516 11.270941 6.880155 11 12 13 14 15 11 C 0.000000 12 C 2.515771 0.000000 13 C 3.324614 1.554222 0.000000 14 C 4.741729 2.544915 1.562860 0.000000 15 C 5.811136 3.913761 2.553552 1.532997 0.000000 16 C 5.413848 2.953154 2.505731 1.501884 2.481028 17 C 7.162726 4.732639 4.781303 3.914689 4.691837 18 C 6.619498 4.331707 4.226564 3.661955 4.345263 19 C 10.280798 8.883317 8.850641 8.888966 9.227989 20 C 7.321048 5.299352 5.225552 4.916098 5.463664 21 C 8.295329 6.323325 6.462108 6.129650 6.763728 22 C 9.166609 7.399343 7.522799 7.323878 7.871943 23 C 9.169360 7.597787 7.555069 7.514600 7.902861 24 C 8.297946 6.772604 6.532879 6.569563 6.831072 25 C 7.331661 5.582473 5.284245 5.209774 5.523475 26 C 3.187089 2.502826 1.520208 2.534755 3.001389 27 C 3.557520 3.558767 2.529382 3.631768 3.688124 28 C 4.185428 4.691581 3.804259 4.784190 4.697674 29 C 4.494134 5.048808 4.347020 5.135727 5.138161 30 C 4.200516 4.366725 3.844401 4.425716 4.666243 31 C 3.551874 3.092123 2.557075 3.118733 3.625089 32 H 3.131246 4.454038 5.157543 6.595831 7.552597 33 H 1.080664 2.847597 3.526523 4.801367 5.821338 34 H 4.364741 2.663510 1.921354 2.472135 3.048942 35 H 4.863028 2.745062 2.170143 1.093044 2.158205 36 H 8.081082 5.685935 5.840125 4.953267 5.697653 37 H 8.534817 6.468576 6.753667 6.299220 7.052475 38 H 9.998034 8.254008 8.482716 8.257841 8.857733 39 H 8.554655 7.242238 6.880377 7.045075 7.164539 40 H 6.798180 5.117214 4.578733 4.582193 4.735979 41 H 3.863772 3.802599 2.722959 3.875162 3.838174 42 H 5.318139 6.093955 5.431341 6.189485 6.109495 43 H 4.863887 5.049451 4.694523 5.099556 5.379638 44 H 2.727867 1.090508 2.193507 2.811140 4.225810 45 H 3.309894 1.091115 2.181702 2.753212 4.188189 46 H 5.988418 4.210903 2.772400 2.166508 1.092399 47 H 6.772869 4.711506 3.507575 2.172276 1.092945 48 H 5.768976 4.233587 2.815855 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726416 6.610153 5.692775 0.000000 20 C 3.590448 2.535615 1.466761 4.226117 0.000000 21 C 4.716929 3.032159 2.500745 3.716796 1.403202 22 C 5.971900 4.410158 3.771767 2.451250 2.424116 23 C 6.314502 5.205639 4.263852 1.428933 2.797185 24 C 5.532192 4.942879 3.760028 2.451195 2.424734 25 C 4.148585 3.760438 2.481919 3.717147 1.402993 26 C 3.850543 6.217396 5.715598 10.202034 6.705089 27 C 4.868773 7.214292 6.515894 10.419012 7.308431 28 C 6.129090 8.515550 7.875195 11.751063 8.693014 29 C 6.577130 8.977059 8.523960 12.809245 9.494925 30 C 5.864790 8.201905 7.933823 12.641622 9.044845 31 C 4.514012 6.830176 6.574583 11.406408 7.713088 32 H 6.758709 7.926865 7.031294 8.800936 7.105706 33 H 5.676862 7.564050 7.156354 11.193138 8.008728 34 H 2.412579 4.131547 3.108342 7.020825 3.706416 35 H 2.121051 4.272452 4.332268 9.781111 5.694182 36 H 3.491442 1.081058 2.215522 6.611645 2.942264 37 H 4.824479 2.746880 2.727973 4.584403 2.163215 38 H 6.862377 5.077625 4.648240 2.673125 3.409001 39 H 6.175216 5.882384 4.631249 2.673440 3.409764 40 H 3.766963 4.026882 2.681387 4.593311 2.152999 41 H 4.889192 7.110243 6.236239 9.646790 6.839688 42 H 7.644922 10.048577 9.603924 13.824366 10.567540 43 H 6.510090 8.765729 8.639057 13.542079 9.826074 44 H 3.359281 5.080066 4.953189 9.799772 6.063421 45 H 2.559112 3.872548 3.486212 8.044700 4.415632 46 H 2.756284 4.797752 4.168789 8.517904 5.050190 47 H 2.702931 4.532663 4.420974 9.432968 5.596819 48 H 3.435156 5.726838 5.396878 10.189248 6.502773 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411228 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967980 8.999645 8.949175 7.849386 6.649528 27 C 8.626952 9.520550 9.268556 8.057354 6.989105 28 C 10.013250 10.904852 10.627429 9.395438 8.354286 29 C 10.780190 11.772929 11.622212 10.444002 9.319457 30 C 10.267464 11.363565 11.376842 10.291307 9.073639 31 C 8.911901 10.034653 10.110749 9.076578 7.823969 32 H 7.865380 8.297415 8.020964 7.270808 6.783062 33 H 9.012763 9.970619 10.030388 9.139842 8.091157 34 H 5.029806 5.920529 5.767949 4.661176 3.470786 35 H 6.797959 8.064103 8.383658 7.524502 6.151328 36 H 2.940042 4.261536 5.278861 5.290432 4.290539 37 H 1.085433 2.135515 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144949 1.084694 41 H 8.174259 8.951526 8.567819 7.305556 6.341032 42 H 11.858756 12.839034 12.658812 11.460790 10.359801 43 H 11.003320 12.152301 12.248384 11.207899 9.956661 44 H 7.008997 8.164333 8.485002 7.726781 6.498038 45 H 5.334389 6.431922 6.740071 6.042504 4.861857 46 H 6.414691 7.393624 7.255640 6.089194 4.861872 47 H 6.811099 7.960421 8.092335 7.110069 5.798249 48 H 7.818067 8.910432 8.888892 7.764422 6.488264 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507302 5.412235 6.187558 6.972859 7.047381 33 H 3.029396 3.508773 3.876225 3.858897 3.416972 34 H 3.192587 3.612352 4.998960 5.878808 5.632094 35 H 2.761866 4.048080 5.009122 5.062320 4.101980 36 H 7.271814 8.289961 9.586953 10.019027 9.199572 37 H 8.272369 9.073388 10.446773 11.099635 10.461950 38 H 9.975265 10.539595 11.924887 12.764244 12.310585 39 H 8.075250 8.096818 9.378972 10.520017 10.510152 40 H 5.840288 6.067374 7.410399 8.422123 8.265130 41 H 2.147221 1.082981 2.149436 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383489 2.165420 1.084906 44 H 2.739428 3.977594 4.907962 4.960367 4.030940 45 H 3.453173 4.465101 5.683948 6.108620 5.413807 46 H 3.330034 3.685489 4.786077 5.491232 5.257725 47 H 4.009205 4.748953 5.679607 6.002461 5.433544 48 H 2.665091 3.207623 3.966938 4.283529 3.885934 31 32 33 34 35 31 C 0.000000 32 H 6.363738 0.000000 33 H 2.966036 4.162851 0.000000 34 H 4.428285 4.985620 4.936293 0.000000 35 H 2.822193 7.099962 4.713790 3.478325 0.000000 36 H 7.829353 8.731961 8.488233 5.171439 5.219357 37 H 9.082497 8.325755 9.186869 5.558689 6.815444 38 H 10.966881 9.046316 10.806830 6.942790 8.936767 39 H 9.374284 7.323924 9.421128 4.961532 8.060668 40 H 7.073768 6.435761 7.515795 2.703040 5.604243 41 H 3.371248 5.057626 4.094045 3.176233 4.531426 42 H 3.392061 7.729958 4.620949 6.934223 6.071506 43 H 2.137773 7.851823 3.940336 6.552802 4.572820 44 H 2.797353 5.163321 2.684258 3.641854 2.564917 45 H 4.096414 4.613590 3.793029 2.552825 3.055632 46 H 4.260106 7.310226 6.158652 2.615573 3.063796 47 H 4.433334 8.529888 6.745865 3.862378 2.517328 48 H 3.079622 7.765004 5.621528 3.717258 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324844 0.000000 38 H 4.726961 2.462525 0.000000 39 H 6.304210 4.963924 4.307899 0.000000 40 H 4.757361 4.302272 4.962781 2.477741 0.000000 41 H 8.185448 8.732002 9.991585 7.243205 5.377436 42 H 11.087159 12.184159 13.834831 11.494572 9.442841 43 H 9.714935 11.114604 13.068616 11.478517 9.188232 44 H 5.965975 7.011598 8.965295 8.253404 6.074684 45 H 4.771305 5.428331 7.243978 6.627384 4.575212 46 H 5.813989 6.860846 8.424719 6.308650 3.967742 47 H 5.432687 7.011836 8.900465 7.515356 5.117009 48 H 6.732076 8.111632 9.907422 8.018038 5.634603 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465625 5.956981 4.509836 0.000000 45 H 4.539663 7.164247 6.067669 1.773165 0.000000 46 H 3.523838 6.455146 6.092755 4.758796 4.400551 47 H 4.916975 6.925706 6.014404 4.911380 4.844922 48 H 3.563083 5.188411 4.586176 4.420201 4.745669 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327057 0.0737501 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8659368217 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8115303838 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= -0.000026 -0.000004 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 1894. 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 1894. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2355 79. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000229 -0.000003052 -0.000001847 2 9 -0.000000486 -0.000001584 -0.000001063 3 9 0.000002241 0.000002611 0.000001218 4 8 0.000000635 0.000000898 0.000000050 5 7 -0.000002154 0.000001064 0.000000701 6 7 -0.000001942 0.000001185 0.000001238 7 7 -0.000002929 0.000002104 0.000001654 8 7 0.000000262 -0.000000898 -0.000000650 9 7 0.000000070 0.000001985 0.000001181 10 6 -0.000002785 0.000002320 0.000002251 11 6 -0.000002486 0.000001043 0.000001239 12 6 -0.000001433 -0.000000497 -0.000000006 13 6 0.000000187 -0.000000055 -0.000000185 14 6 0.000000737 -0.000001310 -0.000000922 15 6 0.000002281 -0.000001002 -0.000001005 16 6 0.000000356 -0.000001757 -0.000001166 17 6 -0.000000446 -0.000002500 -0.000001667 18 6 0.000000103 -0.000001406 -0.000000762 19 6 0.000000190 0.000001403 0.000000920 20 6 0.000000030 -0.000000665 -0.000000377 21 6 -0.000000715 -0.000001006 -0.000000685 22 6 -0.000000458 -0.000000483 -0.000000169 23 6 -0.000000076 0.000000746 0.000000502 24 6 0.000000748 0.000001100 0.000000579 25 6 0.000000749 0.000000373 0.000000124 26 6 0.000000575 0.000000151 0.000000113 27 6 0.000001267 0.000001226 0.000000556 28 6 0.000001195 0.000001628 0.000000940 29 6 0.000001213 0.000000854 0.000000276 30 6 0.000000537 -0.000000248 -0.000000216 31 6 0.000000014 -0.000000466 -0.000000339 32 1 -0.000002949 0.000003077 0.000002473 33 1 -0.000002248 0.000000700 0.000000912 34 1 0.000000634 0.000000309 0.000000355 35 1 0.000000330 -0.000002007 -0.000001322 36 1 -0.000000636 -0.000003160 -0.000001846 37 1 -0.000001300 -0.000001859 -0.000000963 38 1 -0.000001223 -0.000000670 -0.000000218 39 1 0.000001371 0.000001918 0.000001001 40 1 0.000001317 0.000000718 0.000000193 41 1 0.000001453 0.000001829 0.000000937 42 1 0.000001348 0.000001137 0.000000521 43 1 0.000000126 -0.000000816 -0.000000543 44 1 -0.000001831 -0.000001038 -0.000000351 45 1 -0.000001696 -0.000000529 -0.000000036 46 1 0.000002729 -0.000000443 -0.000000764 47 1 0.000002719 -0.000001968 -0.000001738 48 1 0.000002605 -0.000000963 -0.000001092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003160 RMS 0.000001348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000372 RMS 0.000000070 Search for a local minimum. Step number 202 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 202 DE= -1.77D-11 DEPred=-1.89D-11 R= 9.39D-01 Trust test= 9.39D-01 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-6.34623472D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.39759518D-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 3.27922 0.00000 0.00000 0.00000 0.00000 3.27922 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R4 2.54428 0.00000 0.00000 0.00000 0.00000 2.54429 R5 2.65515 0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.84976 0.00000 0.00000 0.00000 0.00000 1.84976 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54119 -0.00000 0.00000 -0.00000 -0.00000 2.54119 R9 2.72580 0.00000 0.00000 -0.00000 -0.00000 2.72580 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49830 -0.00000 0.00000 -0.00000 -0.00000 2.49830 R13 2.46475 -0.00000 0.00000 -0.00000 -0.00000 2.46475 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06076 -0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06555 0.00000 0.00000 -0.00000 -0.00000 2.06555 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70029 0.00000 0.00000 0.00000 0.00000 2.70029 R33 2.65167 -0.00000 0.00000 -0.00000 -0.00000 2.65167 R34 2.65127 -0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65140 -0.00000 0.00000 -0.00000 -0.00000 2.65140 R38 2.05055 -0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64971 -0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 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 1.56443 0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85047 0.00000 0.00000 0.00000 0.00000 1.85047 A3 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11243 0.00000 0.00000 0.00000 0.00000 2.11244 A5 2.25108 -0.00000 0.00000 -0.00000 -0.00000 2.25108 A6 1.78642 -0.00000 0.00000 -0.00000 -0.00000 1.78642 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96125 0.00000 0.00000 0.00000 0.00000 1.96125 A9 2.01067 -0.00000 0.00000 0.00000 0.00000 2.01067 A10 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15103 -0.00000 0.00000 -0.00000 -0.00000 2.15103 A12 1.92756 0.00000 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 1.94258 -0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90267 -0.00000 0.00000 -0.00000 -0.00000 1.90267 A17 1.86640 0.00000 0.00000 0.00000 0.00000 1.86640 A18 1.93475 0.00000 0.00000 -0.00000 -0.00000 1.93474 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89779 -0.00000 0.00000 -0.00000 -0.00000 1.89779 A21 1.91674 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.908100D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995442 7.984301 6.706317 2 9 0 -2.014302 10.796733 2.824208 3 9 0 2.463748 9.476364 0.054288 4 8 0 1.049215 8.394193 4.507369 5 7 0 1.083031 11.160041 5.095506 6 7 0 2.108704 10.875576 5.924526 7 7 0 2.700842 12.490064 4.453911 8 7 0 -0.529433 7.361494 6.476605 9 7 0 3.814983 4.264220 11.912592 10 6 0 3.051101 11.700000 5.501636 11 6 0 1.454047 12.115010 4.224471 12 6 0 -0.144468 10.404107 5.144610 13 6 0 -0.084089 9.167660 4.204844 14 6 0 -1.387653 8.322017 4.372606 15 6 0 -1.376625 7.099754 3.447388 16 6 0 -1.519683 7.874235 5.800091 17 6 0 -2.201416 7.296722 8.061962 18 6 0 -0.888169 7.035719 7.764636 19 6 0 3.016084 4.736445 11.211059 20 6 0 0.111761 6.450621 8.664184 21 6 0 -0.089853 6.417309 10.052427 22 6 0 0.857272 5.852852 10.892014 23 6 0 2.034525 5.316013 10.349379 24 6 0 2.251843 5.351016 8.964597 25 6 0 1.295139 5.914781 8.134202 26 6 0 0.062860 9.644520 2.768863 27 6 0 1.203654 9.323511 2.033394 28 6 0 1.350578 9.800496 0.738777 29 6 0 0.394187 10.599688 0.128433 30 6 0 -0.749338 10.926287 0.851622 31 6 0 -0.894013 10.448220 2.145031 32 1 0 4.024369 11.736145 5.972215 33 1 0 0.792753 12.501760 3.462271 34 1 0 0.850017 7.941961 5.352327 35 1 0 -2.242498 8.956742 4.125404 36 1 0 -2.739546 7.104416 8.979633 37 1 0 -0.985670 6.851881 10.484660 38 1 0 0.697494 5.832423 11.965098 39 1 0 3.163804 4.934617 8.549071 40 1 0 1.454547 5.937025 7.061515 41 1 0 1.972612 8.706132 2.481049 42 1 0 0.543399 10.955662 -0.885221 43 1 0 -1.529816 11.547838 0.425535 44 1 0 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6.302313 9.520370 4.940261 5.874750 18 C 2.541740 6.310406 8.754517 4.026003 5.293384 19 C 8.184113 11.505266 12.134474 7.885883 9.077404 20 C 3.979965 7.583808 9.424292 4.683525 5.988110 21 C 4.700464 8.667756 10.762968 5.996100 6.959901 22 C 6.075074 9.888244 11.539796 6.874514 7.862360 23 C 6.759603 10.151822 11.112230 6.676460 7.915882 24 C 6.290311 9.249876 9.821253 5.529387 7.076776 25 C 4.973012 7.936113 8.907049 4.400213 6.065592 26 C 5.254815 2.375976 3.627872 2.357672 2.958179 27 C 6.423558 3.626433 2.351183 2.647270 3.572664 28 C 7.602499 4.082148 1.346378 4.033708 4.571765 29 C 7.848464 3.620339 2.355936 4.946549 5.045822 30 C 6.926595 2.346916 3.614131 4.796955 4.628474 31 C 5.593945 1.355652 4.073115 3.684535 3.622250 32 H 7.993309 6.874445 6.524110 4.708074 3.122817 33 H 6.729167 3.345714 4.853823 4.246188 2.133525 34 H 4.077086 4.769217 5.746977 0.978850 3.236710 35 H 2.858964 2.265116 6.244417 3.361210 4.105456 36 H 2.451050 7.214460 10.600103 6.001615 6.793131 37 H 4.426899 8.677699 11.295090 6.499806 7.202967 38 H 6.776661 10.749608 12.580356 7.893294 8.701922 39 H 7.115661 9.692845 9.658100 5.724990 7.417050 40 H 4.911202 7.321505 7.914963 3.567300 5.593130 41 H 6.561668 4.514848 2.592999 2.248542 3.694375 42 H 8.887285 4.508543 2.599758 5.991411 6.008501 43 H 7.368519 2.559789 4.514131 5.766996 5.365257 44 H 4.108694 2.313060 6.128136 3.364916 2.072394 45 H 3.472753 3.844703 6.735615 2.717703 2.046492 46 H 4.221846 4.646604 5.538225 2.604086 5.144199 47 H 3.518550 4.379305 6.626882 3.933269 5.938442 48 H 4.646070 3.475183 4.927566 3.337888 5.216111 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428694 6.389695 0.000000 9 N 9.081759 11.159648 7.616889 0.000000 10 C 1.321598 1.358164 5.709065 9.847573 0.000000 11 C 2.203397 1.322046 5.621585 11.239044 2.086615 12 C 2.430501 3.595007 3.343636 9.958968 3.466766 13 C 3.268428 4.342378 2.936233 9.932565 4.233654 14 C 4.599308 5.839094 2.466973 10.019207 5.691046 15 C 5.704434 6.833320 3.156326 10.327280 6.707231 16 C 4.710491 6.397727 1.304289 8.879951 5.968050 17 C 5.996163 8.001310 2.305012 7.760184 7.316629 18 C 5.206895 7.320641 1.376171 6.856120 6.511108 19 C 8.152282 10.289657 6.471215 1.163350 9.004990 20 C 5.574383 7.804141 2.454857 5.389467 6.796868 21 C 6.461375 8.718355 3.724408 4.831537 7.647360 22 C 7.174244 9.428706 4.867729 3.509044 8.249739 23 C 7.105883 9.309540 5.075062 2.592283 8.080182 24 C 6.307399 8.456589 4.238823 3.509302 7.276023 25 C 5.491270 7.665173 2.858263 4.832204 6.594131 26 C 3.957169 4.230302 4.394356 11.253169 4.541214 27 C 4.285899 4.257644 5.157056 11.402368 4.592326 28 C 5.350004 4.781131 6.511977 12.711325 5.402288 29 C 6.050651 5.253945 7.185977 13.809648 6.094357 30 C 5.822828 5.227392 6.663073 13.695299 6.055129 31 C 4.845980 4.735297 5.331353 12.482857 5.328946 32 H 2.100625 2.150666 6.334753 9.547858 1.081667 33 H 3.230929 2.150416 6.103829 12.181907 3.146738 34 H 3.243116 4.991788 1.871850 8.084174 4.357742 35 H 5.084459 6.085137 3.317763 10.924885 6.118959 36 H 6.860092 8.892985 3.349006 7.722099 8.169911 37 H 6.823496 9.041538 4.066001 5.637486 8.039297 38 H 7.994587 10.235014 5.828119 3.490094 9.041254 39 H 6.580006 8.606361 4.881070 3.490951 7.420915 40 H 5.109790 7.162065 2.511455 5.648263 6.180136 41 H 4.072166 4.329046 4.902320 10.586733 4.387519 42 H 6.987793 5.959470 8.262294 14.807521 6.901779 43 H 6.627945 5.917268 7.425745 14.614049 6.839206 44 H 3.262680 3.967533 4.052627 10.891567 4.125050 45 H 2.527360 4.201095 2.745523 9.134494 3.762623 46 H 5.591146 6.853135 2.959125 9.580185 6.575816 47 H 6.617722 7.836890 3.472847 10.541526 7.685004 48 H 6.028952 6.810023 4.157514 11.270935 6.880137 11 12 13 14 15 11 C 0.000000 12 C 2.515770 0.000000 13 C 3.324623 1.554222 0.000000 14 C 4.741729 2.544915 1.562861 0.000000 15 C 5.811141 3.913760 2.553551 1.532996 0.000000 16 C 5.413855 2.953154 2.505731 1.501884 2.481028 17 C 7.162726 4.732633 4.781301 3.914689 4.691841 18 C 6.619512 4.331704 4.226563 3.661955 4.345264 19 C 10.280836 8.883315 8.850637 8.888963 9.227985 20 C 7.321072 5.299349 5.225549 4.916097 5.463664 21 C 8.295330 6.323306 6.462096 6.129646 6.763730 22 C 9.166618 7.399327 7.522788 7.323874 7.871944 23 C 9.169396 7.597785 7.555066 7.514598 7.902857 24 C 8.298005 6.772616 6.532885 6.569563 6.831066 25 C 7.331717 5.582488 5.284254 5.209775 5.523468 26 C 3.187086 2.502824 1.520208 2.534757 3.001391 27 C 3.557525 3.558762 2.529381 3.631773 3.688131 28 C 4.185420 4.691575 3.804258 4.784195 4.697683 29 C 4.494111 5.048805 4.347020 5.135732 5.138169 30 C 4.200485 4.366725 3.844402 4.425720 4.666246 31 C 3.551851 3.092125 2.557077 3.118735 3.625089 32 H 3.131246 4.454039 5.157533 6.595832 7.552590 33 H 1.080664 2.847595 3.526541 4.801368 5.821348 34 H 4.364774 2.663514 1.921355 2.472137 3.048941 35 H 4.863015 2.745063 2.170144 1.093044 2.158205 36 H 8.081079 5.685929 5.840123 4.953268 5.697658 37 H 8.534794 6.468544 6.753648 6.299213 7.052480 38 H 9.998029 8.253984 8.482701 8.257836 8.857735 39 H 8.554734 7.242261 6.880390 7.045077 7.164529 40 H 6.798258 5.117244 4.578752 4.582196 4.735967 41 H 3.863790 3.802591 2.722957 3.875166 3.838183 42 H 5.318113 6.093951 5.431341 6.189491 6.109503 43 H 4.863850 5.049453 4.694524 5.099559 5.379639 44 H 2.727856 1.090508 2.193505 2.811130 4.225802 45 H 3.309891 1.091115 2.181703 2.753221 4.188196 46 H 5.988433 4.210901 2.772398 2.166508 1.092399 47 H 6.772871 4.711506 3.507575 2.172276 1.092945 48 H 5.768976 4.233586 2.815853 2.172032 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726415 6.610153 5.692775 0.000000 20 C 3.590448 2.535615 1.466760 4.226117 0.000000 21 C 4.716927 3.032163 2.500745 3.716797 1.403202 22 C 5.971899 4.410160 3.771767 2.451250 2.424116 23 C 6.314501 5.205639 4.263852 1.428933 2.797185 24 C 5.532191 4.942877 3.760028 2.451194 2.424733 25 C 4.148585 3.760435 2.481918 3.717147 1.402993 26 C 3.850545 6.217395 5.715597 10.202029 6.705087 27 C 4.868775 7.214292 6.515892 10.419003 7.308427 28 C 6.129094 8.515550 7.875194 11.751052 8.693010 29 C 6.577135 8.977061 8.523961 12.809237 9.494923 30 C 5.864793 8.201907 7.933824 12.641617 9.044844 31 C 4.514014 6.830177 6.574584 11.406405 7.713088 32 H 6.758735 7.926911 7.031345 8.801019 7.105771 33 H 5.676861 7.564036 7.156357 11.193169 8.008741 34 H 2.412583 4.131549 3.108343 7.020820 3.706415 35 H 2.121051 4.272452 4.332268 9.781109 5.694181 36 H 3.491443 1.081058 2.215521 6.611643 2.942262 37 H 4.824475 2.746886 2.727972 4.584403 2.163214 38 H 6.862374 5.077629 4.648240 2.673125 3.409001 39 H 6.175217 5.882380 4.631248 2.673439 3.409764 40 H 3.766964 4.026876 2.681386 4.593311 2.152999 41 H 4.889194 7.110242 6.236236 9.646778 6.839682 42 H 7.644927 10.048579 9.603925 13.824357 10.567538 43 H 6.510093 8.765732 8.639058 13.542075 9.826074 44 H 3.359269 5.080046 4.953174 9.799763 6.063408 45 H 2.559122 3.872549 3.486212 8.044691 4.415628 46 H 2.756283 4.797756 4.168790 8.517900 5.050189 47 H 2.702931 4.532670 4.420978 9.432966 5.596820 48 H 3.435155 5.726841 5.396879 10.189243 6.502772 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411227 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967968 8.999634 8.949171 7.849391 6.649535 27 C 8.626938 9.520535 9.268549 8.057356 6.989110 28 C 10.013235 10.904837 10.627420 9.395439 8.354290 29 C 10.780178 11.772916 11.622206 10.444005 9.319463 30 C 10.267454 11.363556 11.376839 10.291312 9.073646 31 C 8.911892 10.034645 10.110747 9.076584 7.823977 32 H 7.865429 8.297473 8.021044 7.270906 6.783153 33 H 9.012752 9.970617 10.030415 9.139895 8.091206 34 H 5.029797 5.920519 5.767945 4.661181 3.470795 35 H 6.797955 8.064099 8.383657 7.524503 6.151330 36 H 2.940047 4.261539 5.278859 5.290426 4.290533 37 H 1.085433 2.135516 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144950 1.084695 41 H 8.174242 8.951509 8.567810 7.305557 6.341036 42 H 11.858744 12.839020 12.658806 11.460793 10.359806 43 H 11.003311 12.152292 12.248382 11.207904 9.956668 44 H 7.008969 8.164308 8.484992 7.726785 6.498043 45 H 5.334368 6.431902 6.740064 6.042511 4.861869 46 H 6.414693 7.393625 7.255636 6.089186 4.861863 47 H 6.811108 7.960428 8.092333 7.110059 5.798239 48 H 7.818068 8.910432 8.888888 7.764416 6.488259 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789203 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507260 5.412167 6.187469 6.972772 7.047313 33 H 3.029420 3.508817 3.876263 3.858913 3.416965 34 H 3.192587 3.612348 4.998956 5.878806 5.632094 35 H 2.761869 4.048085 5.009128 5.062327 4.101985 36 H 7.271813 8.289961 9.586954 10.019029 9.199575 37 H 8.272349 9.073367 10.446752 11.099617 10.461933 38 H 9.975248 10.539575 11.924865 12.764225 12.310570 39 H 8.075261 8.096828 9.378980 10.520026 10.510163 40 H 5.840306 6.067391 7.410414 8.422138 8.265145 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383488 2.165421 1.084906 44 H 2.739432 3.977597 4.907966 4.960375 4.030949 45 H 3.453173 4.465093 5.683940 6.108618 5.413811 46 H 3.330034 3.685496 4.786084 5.491238 5.257726 47 H 4.009207 4.748961 5.679617 6.002469 5.433547 48 H 2.665092 3.207631 3.966949 4.283537 3.885936 31 32 33 34 35 31 C 0.000000 32 H 6.363691 0.000000 33 H 2.966029 4.162851 0.000000 34 H 4.428286 4.985640 4.936331 0.000000 35 H 2.822197 7.099959 4.713772 3.478328 0.000000 36 H 7.829355 8.732012 8.488212 5.171440 5.219359 37 H 9.082481 8.325784 9.186831 5.558674 6.815437 38 H 10.966867 9.046363 10.806813 6.942777 8.936762 39 H 9.374296 7.324039 9.421204 4.961542 8.060671 40 H 7.073784 6.435865 7.515868 2.703063 5.604246 41 H 3.371248 5.057561 4.094100 3.176227 4.531430 42 H 3.392062 7.729860 4.620962 6.934221 6.071513 43 H 2.137773 7.851757 3.940312 6.552803 4.572825 44 H 2.797362 5.163325 2.684239 3.641853 2.564907 45 H 4.096421 4.613602 3.793021 2.552825 3.055646 46 H 4.260105 7.310221 6.158677 2.615569 3.063796 47 H 4.433334 8.529888 6.745869 3.862378 2.517328 48 H 3.079620 7.764980 5.621539 3.717255 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324858 0.000000 38 H 4.726967 2.462526 0.000000 39 H 6.304202 4.963924 4.307898 0.000000 40 H 4.757352 4.302271 4.962781 2.477742 0.000000 41 H 8.185446 8.731979 9.991562 7.243214 5.377454 42 H 11.087163 12.184140 13.834812 11.494581 9.442856 43 H 9.714939 11.114589 13.068603 11.478528 9.188246 44 H 5.965955 7.011555 8.965263 8.253419 6.074703 45 H 4.771305 5.428298 7.243950 6.627400 4.575239 46 H 5.813994 6.860851 8.424722 6.308638 3.967727 47 H 5.432696 7.011851 8.900477 7.515341 5.116988 48 H 6.732081 8.111635 9.907423 8.018030 5.634594 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523287 0.000000 44 H 4.465625 5.956989 4.509847 0.000000 45 H 4.539650 7.164245 6.067677 1.773165 0.000000 46 H 3.523846 6.455152 6.092755 4.758788 4.400553 47 H 4.916984 6.925716 6.014406 4.911371 4.844932 48 H 3.563093 5.188421 4.586176 4.420195 4.745674 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327059 0.0737500 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8660687056 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8116622096 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= 0.000027 0.000003 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3291. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3454 127. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3291. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2391 71. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000203 -0.000002977 -0.000001916 2 9 -0.000000507 -0.000001607 -0.000000775 3 9 0.000001990 0.000002645 0.000001371 4 8 0.000000619 0.000000593 0.000000703 5 7 -0.000001919 0.000000314 0.000000903 6 7 -0.000002551 0.000001691 0.000001402 7 7 -0.000002711 0.000002205 0.000002098 8 7 0.000000610 -0.000000875 -0.000000639 9 7 0.000000186 0.000001960 0.000001286 10 6 -0.000002653 0.000002280 0.000001657 11 6 -0.000002283 0.000001247 0.000001074 12 6 -0.000001419 -0.000000227 0.000000048 13 6 0.000000075 -0.000000278 -0.000000076 14 6 0.000000786 -0.000001278 -0.000001002 15 6 0.000002311 -0.000001290 -0.000001278 16 6 0.000000381 -0.000001495 -0.000001035 17 6 -0.000000283 -0.000002596 -0.000001449 18 6 -0.000000068 -0.000001372 -0.000001009 19 6 0.000000017 0.000001402 0.000000826 20 6 0.000000025 -0.000000686 -0.000000495 21 6 -0.000000673 -0.000001111 -0.000000414 22 6 -0.000000878 -0.000000281 -0.000000079 23 6 0.000000237 0.000000652 0.000000359 24 6 0.000000848 0.000001089 0.000000532 25 6 0.000000789 0.000000445 0.000000123 26 6 0.000000418 0.000000211 -0.000000076 27 6 0.000001086 0.000001292 0.000000621 28 6 0.000001737 0.000001531 0.000000551 29 6 0.000001029 0.000000870 0.000000415 30 6 0.000000367 -0.000000191 -0.000000224 31 6 0.000000292 -0.000000615 -0.000000397 32 1 -0.000003057 0.000003030 0.000002492 33 1 -0.000002343 0.000000686 0.000000794 34 1 0.000000472 0.000000598 0.000000027 35 1 0.000000377 -0.000001956 -0.000001335 36 1 -0.000000761 -0.000003128 -0.000001908 37 1 -0.000001293 -0.000001910 -0.000000972 38 1 -0.000001241 -0.000000691 -0.000000208 39 1 0.000001381 0.000001945 0.000000966 40 1 0.000001343 0.000000695 0.000000231 41 1 0.000001455 0.000001860 0.000000886 42 1 0.000001384 0.000001147 0.000000443 43 1 0.000000183 -0.000000818 -0.000000554 44 1 -0.000001842 -0.000001004 -0.000000301 45 1 -0.000001721 -0.000000729 -0.000000152 46 1 0.000002690 -0.000000421 -0.000000757 47 1 0.000002734 -0.000001894 -0.000001697 48 1 0.000002588 -0.000000960 -0.000001063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003128 RMS 0.000001349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000419 RMS 0.000000073 Search for a local minimum. Step number 203 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 203 DE= 2.46D-11 DEPred=-1.91D-11 R=-1.29D+00 Trust test=-1.29D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-6.84233219D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.39759565D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002841 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 -0.00000 0.00000 -0.00000 -0.00000 3.27922 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R4 2.54429 -0.00000 0.00000 -0.00000 -0.00000 2.54428 R5 2.65515 -0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.84976 -0.00000 0.00000 -0.00000 -0.00000 1.84976 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54119 0.00000 0.00000 0.00000 0.00000 2.54119 R9 2.72580 -0.00000 0.00000 0.00000 0.00000 2.72580 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49830 0.00000 0.00000 0.00000 0.00000 2.49830 R13 2.46475 0.00000 0.00000 0.00000 0.00000 2.46475 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06076 0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 -0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70029 -0.00000 0.00000 -0.00000 -0.00000 2.70029 R33 2.65167 0.00000 0.00000 0.00000 0.00000 2.65167 R34 2.65127 0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65140 0.00000 0.00000 0.00000 0.00000 2.65140 R38 2.05055 0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64971 0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 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 1.56443 -0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85047 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 1.91674 A22 1.93029 -0.00000 0.00000 0.00000 0.00000 1.93029 A23 1.87349 0.00000 0.00000 0.00000 0.00000 1.87349 A24 1.91044 0.00000 0.00000 0.00000 0.00000 1.91044 A25 1.90219 -0.00000 0.00000 0.00000 0.00000 1.90219 A26 1.93024 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A27 1.93973 0.00000 0.00000 0.00000 0.00000 1.93973 A28 1.91418 -0.00000 0.00000 -0.00000 -0.00000 1.91418 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91405 0.00000 0.00000 0.00000 0.00000 1.91405 A31 1.90935 -0.00000 0.00000 0.00000 0.00000 1.90935 A32 1.89582 0.00000 0.00000 -0.00000 -0.00000 1.89582 A33 1.92139 0.00000 0.00000 -0.00000 -0.00000 1.92139 A34 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A35 1.92829 0.00000 0.00000 -0.00000 -0.00000 1.92829 A36 1.89764 0.00000 0.00000 0.00000 0.00000 1.89764 A37 1.89452 0.00000 0.00000 0.00000 0.00000 1.89452 A38 1.89240 0.00000 0.00000 0.00000 0.00000 1.89240 A39 1.98203 0.00000 0.00000 0.00000 0.00000 1.98203 A40 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0.00000 2.09348 A59 2.09722 0.00000 0.00000 -0.00000 -0.00000 2.09722 A60 2.08824 -0.00000 0.00000 -0.00000 -0.00000 2.08824 A61 2.09302 0.00000 0.00000 0.00000 0.00000 2.09302 A62 2.10192 -0.00000 0.00000 -0.00000 -0.00000 2.10192 A63 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A64 2.08254 0.00000 0.00000 0.00000 0.00000 2.08254 A65 2.09345 -0.00000 0.00000 -0.00000 -0.00000 2.09345 A66 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A67 2.13671 -0.00000 0.00000 -0.00000 -0.00000 2.13671 A68 2.04572 0.00000 0.00000 0.00000 0.00000 2.04572 A69 2.09382 -0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08747 0.00000 0.00000 0.00000 0.00000 2.08747 A71 2.10189 -0.00000 0.00000 -0.00000 -0.00000 2.10189 A72 2.07048 0.00000 0.00000 0.00000 0.00000 2.07048 A73 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A74 2.13573 -0.00000 0.00000 -0.00000 -0.00000 2.13573 A75 2.06327 0.00000 0.00000 0.00000 0.00000 2.06327 A76 2.10042 -0.00000 0.00000 -0.00000 -0.00000 2.10042 A77 2.11950 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.03241 D103 0.00100 -0.00000 0.00000 -0.00000 -0.00000 0.00100 D104 3.13693 -0.00000 0.00000 0.00000 0.00000 3.13693 D105 -0.02773 0.00000 0.00000 0.00000 0.00000 -0.02773 D106 3.10240 0.00000 0.00000 0.00000 0.00000 3.10241 D107 -3.13141 0.00000 0.00000 -0.00000 -0.00000 -3.13141 D108 -0.00128 0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.13922 0.00000 0.00000 0.00000 0.00000 3.13922 D110 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D111 0.00334 0.00000 0.00000 0.00000 0.00000 0.00334 D112 -3.13584 -0.00000 0.00000 -0.00000 -0.00000 -3.13584 D113 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D114 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D115 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 D116 3.14016 -0.00000 0.00000 -0.00000 -0.00000 3.14016 D117 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D120 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D121 3.13079 -0.00000 0.00000 0.00000 0.00000 3.13079 D122 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000167 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.949416D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995440 7.984301 6.706313 2 9 0 -2.014304 10.796742 2.824214 3 9 0 2.463718 9.476346 0.054261 4 8 0 1.049215 8.394200 4.507365 5 7 0 1.083041 11.160031 5.095516 6 7 0 2.108684 10.875574 5.924573 7 7 0 2.700885 12.490026 4.453945 8 7 0 -0.529429 7.361503 6.476603 9 7 0 3.814988 4.264237 11.912595 10 6 0 3.051103 11.699978 5.501695 11 6 0 1.454093 12.114980 4.224473 12 6 0 -0.144469 10.404113 5.144602 13 6 0 -0.084091 9.167665 4.204838 14 6 0 -1.387653 8.322022 4.372603 15 6 0 -1.376628 7.099757 3.447386 16 6 0 -1.519681 7.874242 5.800089 17 6 0 -2.201414 7.296721 8.061958 18 6 0 -0.888166 7.035724 7.764633 19 6 0 3.016089 4.736460 11.211061 20 6 0 0.111764 6.450628 8.664181 21 6 0 -0.089864 6.417288 10.052422 22 6 0 0.857261 5.852834 10.892009 23 6 0 2.034531 5.316025 10.349379 24 6 0 2.251863 5.351056 8.964600 25 6 0 1.295159 5.914818 8.134203 26 6 0 0.062854 9.644522 2.768855 27 6 0 1.203640 9.323506 2.033378 28 6 0 1.350556 9.800486 0.738758 29 6 0 0.394163 10.599680 0.128420 30 6 0 -0.749355 10.926287 0.851617 31 6 0 -0.894021 10.448223 2.145028 32 1 0 4.024358 11.736122 5.972303 33 1 0 0.792826 12.501722 3.462246 34 1 0 0.850015 7.941971 5.352324 35 1 0 -2.242498 8.956747 4.125402 36 1 0 -2.739547 7.104414 8.979626 37 1 0 -0.985693 6.851835 10.484653 38 1 0 0.697472 5.832383 11.965092 39 1 0 3.163837 4.934680 8.549076 40 1 0 1.454578 5.937082 7.061519 41 1 0 1.972599 8.706125 2.481029 42 1 0 0.543369 10.955650 -0.885237 43 1 0 -1.529833 11.547840 0.425534 44 1 0 -0.974922 11.057099 4.874113 45 1 0 -0.276434 10.078956 6.177748 46 1 0 -0.498371 6.482905 3.651088 47 1 0 -2.273730 6.494761 3.601390 48 1 0 -1.346475 7.412750 2.400483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893173 0.000000 3 F 8.733751 5.428514 0.000000 4 O 4.621972 4.241503 4.796039 0.000000 5 N 5.414235 3.858022 5.491386 2.827877 0.000000 6 N 5.917995 5.159213 6.045201 3.047650 1.349147 7 N 7.604133 5.268418 5.338139 4.416634 2.190415 8 N 2.553793 5.229308 7.394455 2.726990 4.351583 9 N 9.344848 12.619546 13.023521 8.918718 10.074129 10 C 7.198475 5.800266 5.913045 3.990541 2.080815 11 C 6.558992 3.965886 5.037103 3.753419 1.344738 12 C 4.052464 3.005768 5.794391 2.422953 1.442429 13 C 4.016675 2.878496 4.879949 1.405045 2.474879 14 C 2.853986 2.985706 5.900305 2.441658 3.831609 15 C 3.744806 3.802982 5.648870 2.946837 5.025150 16 C 1.735287 4.200177 7.172778 2.922450 4.250529 17 C 1.714940 6.302310 9.520369 4.940261 5.874741 18 C 2.541740 6.310402 8.754519 4.026003 5.293369 19 C 8.184114 11.505263 12.134489 7.885886 9.077380 20 C 3.979965 7.583805 9.424298 4.683526 5.988091 21 C 4.700462 8.667760 10.762985 5.996110 6.959902 22 C 6.075073 9.888247 11.539815 6.874523 7.862357 23 C 6.759603 10.151819 11.112242 6.676462 7.915859 24 C 6.290313 9.249866 9.821255 5.529380 7.076733 25 C 4.973014 7.936102 8.907047 4.400203 6.065548 26 C 5.254814 2.375976 3.627872 2.357674 2.958193 27 C 6.423555 3.626432 2.351183 2.647275 3.572682 28 C 7.602495 4.082149 1.346378 4.033714 4.571791 29 C 7.848458 3.620339 2.355936 4.946553 5.045849 30 C 6.926590 2.346917 3.614131 4.796958 4.628498 31 C 5.593942 1.355652 4.073115 3.684536 3.622268 32 H 7.993278 6.874470 6.524217 4.708074 3.122816 33 H 6.729192 3.345747 4.853776 4.246144 2.133525 34 H 4.077083 4.769211 5.746983 0.978850 3.236690 35 H 2.858963 2.265115 6.244409 3.361209 4.105459 36 H 2.451049 7.214456 10.600103 6.001616 6.793124 37 H 4.426897 8.677710 11.295112 6.499824 7.202986 38 H 6.776659 10.749615 12.580381 7.893309 8.701929 39 H 7.115663 9.692830 9.658094 5.724975 7.416993 40 H 4.911206 7.321489 7.914949 3.567276 5.593068 41 H 6.561666 4.514848 2.592999 2.248549 3.694389 42 H 8.887278 4.508544 2.599758 5.991416 6.008530 43 H 7.368514 2.559790 4.514131 5.766998 5.365281 44 H 4.108714 2.313047 6.128132 3.364916 2.072396 45 H 3.472744 3.844685 6.735627 2.717706 2.046491 46 H 4.221841 4.646607 5.538214 2.604089 5.144195 47 H 3.518542 4.379309 6.626868 3.933271 5.938440 48 H 4.646065 3.475190 4.927551 3.337892 5.216116 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428664 6.389665 0.000000 9 N 9.081720 11.159583 7.616891 0.000000 10 C 1.321598 1.358164 5.709029 9.847507 0.000000 11 C 2.203397 1.322046 5.621564 11.239003 2.086615 12 C 2.430500 3.595007 3.343634 9.958970 3.466765 13 C 3.268441 4.342375 2.936232 9.932569 4.233661 14 C 4.599306 5.839093 2.466974 10.019210 5.691045 15 C 5.704441 6.833320 3.156328 10.327284 6.707236 16 C 4.710469 6.397713 1.304290 8.879953 5.968028 17 C 5.996127 8.001294 2.305012 7.760184 7.316594 18 C 5.206859 7.320611 1.376171 6.856121 6.511067 19 C 8.152242 10.289595 6.471216 1.163350 9.004925 20 C 5.574342 7.804099 2.454857 5.389468 6.796816 21 C 6.461351 8.718335 3.724411 4.831537 7.647327 22 C 7.174217 9.428676 4.867731 3.509043 8.249698 23 C 7.105842 9.309482 5.075063 2.592283 8.080119 24 C 6.307342 8.456508 4.238822 3.509303 7.275940 25 C 5.491210 7.665098 2.858261 4.832205 6.594052 26 C 3.957205 4.230322 4.394356 11.253175 4.541250 27 C 4.285956 4.257667 5.157056 11.402379 4.592381 28 C 5.350071 4.781174 6.511977 12.711338 5.402360 29 C 6.050711 5.254002 7.185975 13.809658 6.094429 30 C 5.822873 5.227446 6.663071 13.695305 6.055188 31 C 4.846012 4.735335 5.331351 12.482861 5.328987 32 H 2.100625 2.150666 6.334712 9.547772 1.081667 33 H 3.230928 2.150416 6.103815 12.181872 3.146738 34 H 3.243107 4.991754 1.871847 8.084179 4.357719 35 H 5.084457 6.085149 3.317764 10.924887 6.118964 36 H 6.860054 8.892970 3.349007 7.722101 8.169875 37 H 6.823486 9.041542 4.066006 5.637484 8.039284 38 H 7.994570 10.234999 5.828122 3.490093 9.041225 39 H 6.579938 8.606258 4.881068 3.490953 7.420815 40 H 5.109717 7.161969 2.511451 5.648263 6.180042 41 H 4.072226 4.329053 4.902322 10.586746 4.387567 42 H 6.987857 5.959534 8.262292 14.807532 6.901859 43 H 6.627985 5.917329 7.425743 14.614053 6.839264 44 H 3.262674 3.967540 4.052637 10.891576 4.125049 45 H 2.527348 4.201093 2.745518 9.134503 3.762614 46 H 5.591155 6.853124 2.959127 9.580191 6.575816 47 H 6.617723 7.836889 3.472848 10.541529 7.685004 48 H 6.028971 6.810033 4.157516 11.270941 6.880155 11 12 13 14 15 11 C 0.000000 12 C 2.515771 0.000000 13 C 3.324614 1.554222 0.000000 14 C 4.741729 2.544915 1.562860 0.000000 15 C 5.811136 3.913761 2.553552 1.532997 0.000000 16 C 5.413848 2.953153 2.505731 1.501884 2.481028 17 C 7.162725 4.732638 4.781303 3.914689 4.691837 18 C 6.619497 4.331707 4.226564 3.661955 4.345263 19 C 10.280797 8.883318 8.850641 8.888966 9.227988 20 C 7.321048 5.299352 5.225552 4.916098 5.463664 21 C 8.295329 6.323325 6.462108 6.129650 6.763728 22 C 9.166608 7.399343 7.522799 7.323878 7.871943 23 C 9.169360 7.597787 7.555069 7.514600 7.902860 24 C 8.297946 6.772604 6.532880 6.569563 6.831072 25 C 7.331661 5.582473 5.284246 5.209774 5.523475 26 C 3.187089 2.502826 1.520208 2.534755 3.001389 27 C 3.557521 3.558768 2.529382 3.631768 3.688124 28 C 4.185429 4.691581 3.804259 4.784190 4.697674 29 C 4.494134 5.048808 4.347020 5.135726 5.138161 30 C 4.200516 4.366724 3.844401 4.425716 4.666243 31 C 3.551874 3.092122 2.557075 3.118733 3.625089 32 H 3.131246 4.454038 5.157543 6.595831 7.552597 33 H 1.080664 2.847597 3.526523 4.801368 5.821338 34 H 4.364740 2.663510 1.921354 2.472135 3.048942 35 H 4.863028 2.745062 2.170143 1.093044 2.158205 36 H 8.081081 5.685935 5.840125 4.953267 5.697653 37 H 8.534816 6.468575 6.753667 6.299220 7.052475 38 H 9.998033 8.254008 8.482716 8.257841 8.857733 39 H 8.554655 7.242239 6.880378 7.045075 7.164539 40 H 6.798180 5.117215 4.578733 4.582193 4.735979 41 H 3.863773 3.802599 2.722960 3.875162 3.838174 42 H 5.318140 6.093955 5.431341 6.189485 6.109495 43 H 4.863888 5.049451 4.694523 5.099556 5.379638 44 H 2.727867 1.090508 2.193506 2.811140 4.225810 45 H 3.309894 1.091115 2.181702 2.753212 4.188189 46 H 5.988418 4.210903 2.772400 2.166508 1.092399 47 H 6.772869 4.711506 3.507575 2.172276 1.092945 48 H 5.768976 4.233587 2.815855 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726416 6.610153 5.692775 0.000000 20 C 3.590448 2.535614 1.466761 4.226117 0.000000 21 C 4.716929 3.032159 2.500745 3.716796 1.403202 22 C 5.971900 4.410158 3.771767 2.451250 2.424116 23 C 6.314502 5.205639 4.263852 1.428933 2.797185 24 C 5.532192 4.942879 3.760028 2.451195 2.424734 25 C 4.148585 3.760438 2.481919 3.717147 1.402993 26 C 3.850543 6.217396 5.715598 10.202035 6.705089 27 C 4.868773 7.214293 6.515894 10.419012 7.308431 28 C 6.129090 8.515550 7.875196 11.751063 8.693014 29 C 6.577130 8.977059 8.523960 12.809246 9.494925 30 C 5.864790 8.201905 7.933822 12.641622 9.044845 31 C 4.514011 6.830175 6.574583 11.406408 7.713088 32 H 6.758708 7.926864 7.031293 8.800935 7.105705 33 H 5.676863 7.564050 7.156354 11.193138 8.008728 34 H 2.412579 4.131547 3.108342 7.020825 3.706416 35 H 2.121051 4.272452 4.332268 9.781111 5.694182 36 H 3.491442 1.081058 2.215522 6.611645 2.942264 37 H 4.824479 2.746880 2.727973 4.584403 2.163215 38 H 6.862377 5.077625 4.648240 2.673125 3.409001 39 H 6.175216 5.882384 4.631249 2.673440 3.409764 40 H 3.766964 4.026882 2.681387 4.593311 2.152999 41 H 4.889193 7.110244 6.236240 9.646790 6.839689 42 H 7.644922 10.048576 9.603924 13.824366 10.567540 43 H 6.510089 8.765729 8.639056 13.542079 9.826074 44 H 3.359281 5.080066 4.953189 9.799773 6.063421 45 H 2.559111 3.872547 3.486212 8.044700 4.415633 46 H 2.756284 4.797752 4.168789 8.517904 5.050190 47 H 2.702931 4.532663 4.420974 9.432968 5.596819 48 H 3.435156 5.726838 5.396878 10.189248 6.502773 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411228 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967980 8.999645 8.949175 7.849386 6.649528 27 C 8.626953 9.520550 9.268557 8.057355 6.989105 28 C 10.013250 10.904853 10.627429 9.395438 8.354286 29 C 10.780190 11.772929 11.622213 10.444002 9.319458 30 C 10.267464 11.363565 11.376843 10.291307 9.073639 31 C 8.911901 10.034653 10.110749 9.076578 7.823969 32 H 7.865379 8.297414 8.020963 7.270807 6.783061 33 H 9.012763 9.970619 10.030388 9.139842 8.091157 34 H 5.029806 5.920529 5.767949 4.661176 3.470786 35 H 6.797959 8.064103 8.383658 7.524502 6.151328 36 H 2.940042 4.261536 5.278861 5.290432 4.290539 37 H 1.085433 2.135515 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144949 1.084694 41 H 8.174259 8.951527 8.567820 7.305557 6.341033 42 H 11.858756 12.839034 12.658813 11.460791 10.359801 43 H 11.003319 12.152301 12.248384 11.207899 9.956661 44 H 7.008998 8.164333 8.485002 7.726781 6.498038 45 H 5.334389 6.431922 6.740072 6.042505 4.861858 46 H 6.414691 7.393624 7.255640 6.089194 4.861872 47 H 6.811099 7.960421 8.092335 7.110068 5.798249 48 H 7.818067 8.910432 8.888892 7.764422 6.488264 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507303 5.412236 6.187560 6.972861 7.047382 33 H 3.029397 3.508773 3.876225 3.858898 3.416972 34 H 3.192587 3.612352 4.998961 5.878808 5.632094 35 H 2.761866 4.048079 5.009121 5.062320 4.101980 36 H 7.271814 8.289961 9.586953 10.019026 9.199572 37 H 8.272368 9.073388 10.446773 11.099635 10.461950 38 H 9.975265 10.539596 11.924887 12.764244 12.310584 39 H 8.075250 8.096819 9.378973 10.520018 10.510152 40 H 5.840289 6.067375 7.410400 8.422124 8.265130 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383489 2.165420 1.084906 44 H 2.739428 3.977594 4.907962 4.960366 4.030939 45 H 3.453173 4.465101 5.683948 6.108619 5.413807 46 H 3.330034 3.685490 4.786078 5.491233 5.257725 47 H 4.009205 4.748953 5.679607 6.002461 5.433544 48 H 2.665091 3.207622 3.966938 4.283529 3.885934 31 32 33 34 35 31 C 0.000000 32 H 6.363738 0.000000 33 H 2.966036 4.162851 0.000000 34 H 4.428285 4.985620 4.936293 0.000000 35 H 2.822193 7.099962 4.713790 3.478325 0.000000 36 H 7.829353 8.731960 8.488232 5.171439 5.219357 37 H 9.082497 8.325753 9.186868 5.558689 6.815444 38 H 10.966881 9.046315 10.806829 6.942790 8.936767 39 H 9.374284 7.323924 9.421128 4.961532 8.060668 40 H 7.073768 6.435761 7.515796 2.703040 5.604243 41 H 3.371248 5.057627 4.094045 3.176233 4.531426 42 H 3.392061 7.729960 4.620949 6.934224 6.071505 43 H 2.137773 7.851824 3.940337 6.552803 4.572820 44 H 2.797352 5.163321 2.684258 3.641854 2.564917 45 H 4.096413 4.613590 3.793029 2.552825 3.055632 46 H 4.260106 7.310226 6.158653 2.615573 3.063796 47 H 4.433334 8.529888 6.745866 3.862378 2.517328 48 H 3.079622 7.765004 5.621529 3.717258 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324844 0.000000 38 H 4.726961 2.462525 0.000000 39 H 6.304210 4.963924 4.307899 0.000000 40 H 4.757361 4.302272 4.962781 2.477741 0.000000 41 H 8.185449 8.732003 9.991586 7.243206 5.377437 42 H 11.087159 12.184159 13.834832 11.494573 9.442842 43 H 9.714934 11.114604 13.068616 11.478517 9.188232 44 H 5.965975 7.011598 8.965296 8.253404 6.074684 45 H 4.771305 5.428331 7.243978 6.627385 4.575213 46 H 5.813989 6.860846 8.424719 6.308650 3.967742 47 H 5.432687 7.011836 8.900465 7.515356 5.117009 48 H 6.732076 8.111632 9.907422 8.018038 5.634603 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465625 5.956981 4.509835 0.000000 45 H 4.539664 7.164247 6.067668 1.773165 0.000000 46 H 3.523838 6.455146 6.092756 4.758796 4.400551 47 H 4.916975 6.925706 6.014404 4.911380 4.844921 48 H 3.563083 5.188411 4.586176 4.420201 4.745669 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327057 0.0737501 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8659377838 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8115313468 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= -0.000027 -0.000003 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1906. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2391 71. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1894. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1394 610. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000231 -0.000003055 -0.000001848 2 9 -0.000000516 -0.000001572 -0.000001084 3 9 0.000002234 0.000002612 0.000001222 4 8 0.000000628 0.000000922 0.000000013 5 7 -0.000002170 0.000001074 0.000000718 6 7 -0.000001943 0.000001172 0.000001223 7 7 -0.000002935 0.000002131 0.000001677 8 7 0.000000262 -0.000000901 -0.000000650 9 7 0.000000069 0.000001986 0.000001182 10 6 -0.000002783 0.000002315 0.000002239 11 6 -0.000002470 0.000001008 0.000001216 12 6 -0.000001428 -0.000000482 0.000000015 13 6 0.000000185 -0.000000047 -0.000000177 14 6 0.000000729 -0.000001317 -0.000000921 15 6 0.000002280 -0.000001003 -0.000001003 16 6 0.000000356 -0.000001759 -0.000001168 17 6 -0.000000446 -0.000002499 -0.000001664 18 6 0.000000101 -0.000001403 -0.000000765 19 6 0.000000197 0.000001401 0.000000921 20 6 0.000000030 -0.000000666 -0.000000378 21 6 -0.000000717 -0.000001005 -0.000000684 22 6 -0.000000463 -0.000000482 -0.000000167 23 6 -0.000000077 0.000000746 0.000000505 24 6 0.000000749 0.000001100 0.000000574 25 6 0.000000748 0.000000373 0.000000121 26 6 0.000000605 0.000000138 0.000000131 27 6 0.000001254 0.000001223 0.000000568 28 6 0.000001200 0.000001630 0.000000931 29 6 0.000001211 0.000000850 0.000000283 30 6 0.000000535 -0.000000248 -0.000000218 31 6 0.000000035 -0.000000458 -0.000000355 32 1 -0.000002950 0.000003077 0.000002473 33 1 -0.000002250 0.000000699 0.000000910 34 1 0.000000631 0.000000309 0.000000350 35 1 0.000000331 -0.000002018 -0.000001315 36 1 -0.000000635 -0.000003160 -0.000001847 37 1 -0.000001300 -0.000001859 -0.000000963 38 1 -0.000001222 -0.000000670 -0.000000217 39 1 0.000001372 0.000001918 0.000001001 40 1 0.000001316 0.000000719 0.000000194 41 1 0.000001459 0.000001823 0.000000943 42 1 0.000001347 0.000001135 0.000000523 43 1 0.000000126 -0.000000816 -0.000000543 44 1 -0.000001819 -0.000001044 -0.000000337 45 1 -0.000001694 -0.000000525 -0.000000036 46 1 0.000002730 -0.000000443 -0.000000764 47 1 0.000002720 -0.000001968 -0.000001739 48 1 0.000002605 -0.000000963 -0.000001091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003160 RMS 0.000001348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000467 RMS 0.000000077 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= -2.64D-11 DEPred=-1.95D-11 R= 1.35D+00 Trust test= 1.35D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-7.46293881D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.39759518D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002862 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 0.00000 0.00000 0.00000 0.00000 3.27922 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R4 2.54428 0.00000 0.00000 0.00000 0.00000 2.54429 R5 2.65515 0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.84976 0.00000 0.00000 0.00000 0.00000 1.84976 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54119 -0.00000 0.00000 -0.00000 -0.00000 2.54119 R9 2.72580 0.00000 0.00000 -0.00000 -0.00000 2.72580 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49830 -0.00000 0.00000 -0.00000 -0.00000 2.49830 R13 2.46475 -0.00000 0.00000 -0.00000 -0.00000 2.46475 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06076 -0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70029 0.00000 0.00000 0.00000 0.00000 2.70029 R33 2.65167 -0.00000 0.00000 -0.00000 -0.00000 2.65167 R34 2.65127 -0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65140 -0.00000 0.00000 -0.00000 -0.00000 2.65140 R38 2.05055 -0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64971 -0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 -0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 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 1.56443 0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85047 0.00000 0.00000 0.00000 0.00000 1.85047 A3 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11243 0.00000 0.00000 0.00000 0.00000 2.11244 A5 2.25108 -0.00000 0.00000 -0.00000 -0.00000 2.25108 A6 1.78642 -0.00000 0.00000 -0.00000 -0.00000 1.78642 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96125 0.00000 0.00000 0.00000 0.00000 1.96125 A9 2.01067 -0.00000 0.00000 0.00000 0.00000 2.01067 A10 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15103 -0.00000 0.00000 -0.00000 -0.00000 2.15103 A12 1.92756 0.00000 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 1.94258 -0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90267 -0.00000 0.00000 -0.00000 -0.00000 1.90267 A17 1.86640 0.00000 0.00000 0.00000 0.00000 1.86640 A18 1.93475 0.00000 0.00000 -0.00000 -0.00000 1.93474 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89779 -0.00000 0.00000 -0.00000 -0.00000 1.89779 A21 1.91674 0.00000 0.00000 0.00000 0.00000 1.91674 A22 1.93029 0.00000 0.00000 -0.00000 -0.00000 1.93029 A23 1.87349 -0.00000 0.00000 -0.00000 -0.00000 1.87349 A24 1.91044 -0.00000 0.00000 0.00000 0.00000 1.91044 A25 1.90219 0.00000 0.00000 -0.00000 -0.00000 1.90219 A26 1.93023 0.00000 0.00000 0.00000 0.00000 1.93024 A27 1.93973 -0.00000 0.00000 -0.00000 -0.00000 1.93973 A28 1.91418 0.00000 0.00000 0.00000 0.00000 1.91418 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91405 -0.00000 0.00000 -0.00000 -0.00000 1.91405 A31 1.90935 0.00000 0.00000 -0.00000 -0.00000 1.90935 A32 1.89582 -0.00000 0.00000 0.00000 0.00000 1.89582 A33 1.92139 -0.00000 0.00000 0.00000 0.00000 1.92139 A34 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A35 1.92829 -0.00000 0.00000 0.00000 0.00000 1.92829 A36 1.89764 -0.00000 0.00000 -0.00000 -0.00000 1.89764 A37 1.89452 -0.00000 0.00000 -0.00000 -0.00000 1.89452 A38 1.89240 -0.00000 0.00000 -0.00000 -0.00000 1.89240 A39 1.98203 -0.00000 0.00000 -0.00000 -0.00000 1.98203 A40 2.15581 0.00000 0.00000 0.00000 0.00000 2.15582 A41 2.14534 0.00000 0.00000 -0.00000 -0.00000 2.14534 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10815 0.00000 0.00000 0.00000 0.00000 2.10815 A44 2.24822 -0.00000 0.00000 -0.00000 -0.00000 2.24822 A45 1.99045 -0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08372 0.00000 0.00000 -0.00000 -0.00000 2.08372 A47 2.20894 0.00000 0.00000 0.00000 0.00000 2.20895 A48 2.11562 0.00000 0.00000 0.00000 0.00000 2.11562 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07813 0.00000 0.00000 0.00000 0.00000 2.07813 A51 2.10696 -0.00000 0.00000 -0.00000 -0.00000 2.10696 A52 2.09791 -0.00000 0.00000 -0.00000 -0.00000 2.09791 A53 2.07814 0.00000 0.00000 0.00000 0.00000 2.07814 A54 2.08860 0.00000 0.00000 0.00000 0.00000 2.08860 A55 2.10152 -0.00000 0.00000 -0.00000 -0.00000 2.10152 A56 2.09302 -0.00000 0.00000 0.00000 0.00000 2.09302 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09348 -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 0.000170 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.006613D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995442 7.984301 6.706317 2 9 0 -2.014302 10.796733 2.824208 3 9 0 2.463748 9.476363 0.054289 4 8 0 1.049215 8.394193 4.507369 5 7 0 1.083031 11.160041 5.095506 6 7 0 2.108704 10.875576 5.924525 7 7 0 2.700841 12.490064 4.453910 8 7 0 -0.529433 7.361494 6.476605 9 7 0 3.814983 4.264220 11.912592 10 6 0 3.051101 11.700000 5.501635 11 6 0 1.454047 12.115010 4.224471 12 6 0 -0.144468 10.404107 5.144610 13 6 0 -0.084089 9.167660 4.204845 14 6 0 -1.387653 8.322017 4.372606 15 6 0 -1.376625 7.099754 3.447388 16 6 0 -1.519683 7.874235 5.800091 17 6 0 -2.201416 7.296721 8.061962 18 6 0 -0.888169 7.035719 7.764636 19 6 0 3.016084 4.736445 11.211059 20 6 0 0.111760 6.450621 8.664184 21 6 0 -0.089854 6.417309 10.052427 22 6 0 0.857272 5.852852 10.892013 23 6 0 2.034525 5.316013 10.349379 24 6 0 2.251843 5.351017 8.964597 25 6 0 1.295139 5.914781 8.134202 26 6 0 0.062860 9.644520 2.768863 27 6 0 1.203654 9.323511 2.033395 28 6 0 1.350579 9.800496 0.738777 29 6 0 0.394188 10.599688 0.128433 30 6 0 -0.749337 10.926287 0.851622 31 6 0 -0.894013 10.448220 2.145031 32 1 0 4.024370 11.736146 5.972213 33 1 0 0.792753 12.501760 3.462271 34 1 0 0.850016 7.941961 5.352327 35 1 0 -2.242498 8.956742 4.125405 36 1 0 -2.739546 7.104416 8.979633 37 1 0 -0.985670 6.851881 10.484660 38 1 0 0.697494 5.832423 11.965098 39 1 0 3.163805 4.934617 8.549071 40 1 0 1.454547 5.937025 7.061515 41 1 0 1.972612 8.706132 2.481050 42 1 0 0.543400 10.955662 -0.885221 43 1 0 -1.529815 11.547838 0.425535 44 1 0 -0.974931 11.057083 4.874129 45 1 0 -0.276418 10.078950 6.177758 46 1 0 -0.498368 6.482903 3.651090 47 1 0 -2.273727 6.494757 3.601388 48 1 0 -1.346470 7.412749 2.400486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893177 0.000000 3 F 8.733756 5.428514 0.000000 4 O 4.621973 4.241505 4.796032 0.000000 5 N 5.414239 3.858013 5.491359 2.827890 0.000000 6 N 5.918022 5.159202 6.045125 3.047640 1.349147 7 N 7.604136 5.268385 5.338097 4.416660 2.190415 8 N 2.553793 5.229313 7.394454 2.726992 4.351602 9 N 9.344848 12.619549 13.023503 8.918714 10.074153 10 C 7.198497 5.800243 5.912963 3.990547 2.080816 11 C 6.558984 3.965859 5.037100 3.753451 1.344738 12 C 4.052461 3.005778 5.794383 2.422954 1.442429 13 C 4.016675 2.878500 4.879948 1.405044 2.474880 14 C 2.853987 2.985707 5.900312 2.441659 3.831611 15 C 3.744811 3.802978 5.648882 2.946834 5.025150 16 C 1.735287 4.200181 7.172781 2.922452 4.250539 17 C 1.714940 6.302314 9.520369 4.940261 5.874751 18 C 2.541740 6.310407 8.754516 4.026003 5.293384 19 C 8.184113 11.505266 12.134473 7.885883 9.077404 20 C 3.979965 7.583809 9.424291 4.683525 5.988111 21 C 4.700464 8.667757 10.762967 5.996100 6.959902 22 C 6.075074 9.888245 11.539796 6.874514 7.862361 23 C 6.759603 10.151823 11.112229 6.676460 7.915882 24 C 6.290311 9.249876 9.821252 5.529387 7.076776 25 C 4.973012 7.936113 8.907048 4.400213 6.065592 26 C 5.254815 2.375976 3.627872 2.357672 2.958179 27 C 6.423558 3.626433 2.351183 2.647269 3.572663 28 C 7.602499 4.082148 1.346378 4.033707 4.571765 29 C 7.848464 3.620339 2.355936 4.946549 5.045822 30 C 6.926595 2.346916 3.614131 4.796955 4.628474 31 C 5.593946 1.355652 4.073115 3.684535 3.622250 32 H 7.993310 6.874445 6.524108 4.708074 3.122817 33 H 6.729167 3.345714 4.853823 4.246188 2.133525 34 H 4.077086 4.769217 5.746976 0.978850 3.236710 35 H 2.858964 2.265116 6.244417 3.361210 4.105456 36 H 2.451050 7.214461 10.600103 6.001615 6.793132 37 H 4.426899 8.677699 11.295089 6.499807 7.202968 38 H 6.776661 10.749609 12.580355 7.893294 8.701922 39 H 7.115661 9.692845 9.658098 5.724990 7.417050 40 H 4.911202 7.321506 7.914962 3.567300 5.593130 41 H 6.561667 4.514848 2.592999 2.248541 3.694375 42 H 8.887285 4.508543 2.599758 5.991411 6.008500 43 H 7.368520 2.559789 4.514131 5.766996 5.365257 44 H 4.108694 2.313061 6.128136 3.364916 2.072394 45 H 3.472754 3.844705 6.735615 2.717703 2.046492 46 H 4.221846 4.646604 5.538224 2.604085 5.144199 47 H 3.518550 4.379305 6.626882 3.933269 5.938442 48 H 4.646070 3.475182 4.927566 3.337888 5.216111 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428695 6.389695 0.000000 9 N 9.081759 11.159648 7.616889 0.000000 10 C 1.321598 1.358164 5.709065 9.847573 0.000000 11 C 2.203397 1.322046 5.621585 11.239044 2.086615 12 C 2.430501 3.595007 3.343636 9.958967 3.466766 13 C 3.268428 4.342378 2.936233 9.932565 4.233654 14 C 4.599308 5.839094 2.466973 10.019207 5.691046 15 C 5.704434 6.833320 3.156326 10.327280 6.707231 16 C 4.710492 6.397727 1.304289 8.879951 5.968050 17 C 5.996164 8.001311 2.305012 7.760184 7.316630 18 C 5.206896 7.320641 1.376171 6.856120 6.511109 19 C 8.152283 10.289657 6.471215 1.163350 9.004990 20 C 5.574383 7.804142 2.454857 5.389467 6.796869 21 C 6.461376 8.718356 3.724408 4.831537 7.647361 22 C 7.174244 9.428707 4.867729 3.509044 8.249740 23 C 7.105884 9.309541 5.075062 2.592283 8.080182 24 C 6.307400 8.456589 4.238823 3.509302 7.276023 25 C 5.491270 7.665174 2.858263 4.832204 6.594131 26 C 3.957168 4.230302 4.394356 11.253169 4.541214 27 C 4.285898 4.257643 5.157055 11.402368 4.592325 28 C 5.350003 4.781130 6.511977 12.711324 5.402287 29 C 6.050650 5.253944 7.185976 13.809648 6.094356 30 C 5.822828 5.227391 6.663073 13.695299 6.055128 31 C 4.845980 4.735296 5.331353 12.482857 5.328946 32 H 2.100625 2.150666 6.334754 9.547858 1.081667 33 H 3.230929 2.150416 6.103829 12.181907 3.146738 34 H 3.243116 4.991788 1.871850 8.084174 4.357743 35 H 5.084459 6.085137 3.317763 10.924885 6.118959 36 H 6.860093 8.892986 3.349006 7.722099 8.169912 37 H 6.823497 9.041538 4.066001 5.637486 8.039298 38 H 7.994588 10.235015 5.828119 3.490094 9.041255 39 H 6.580006 8.606362 4.881070 3.490951 7.420915 40 H 5.109790 7.162065 2.511455 5.648263 6.180136 41 H 4.072165 4.329046 4.902320 10.586732 4.387518 42 H 6.987792 5.959469 8.262294 14.807520 6.901778 43 H 6.627945 5.917267 7.425745 14.614049 6.839206 44 H 3.262680 3.967533 4.052627 10.891567 4.125050 45 H 2.527360 4.201095 2.745523 9.134493 3.762623 46 H 5.591146 6.853135 2.959125 9.580185 6.575816 47 H 6.617722 7.836889 3.472847 10.541527 7.685004 48 H 6.028952 6.810023 4.157514 11.270935 6.880136 11 12 13 14 15 11 C 0.000000 12 C 2.515770 0.000000 13 C 3.324623 1.554222 0.000000 14 C 4.741729 2.544915 1.562861 0.000000 15 C 5.811140 3.913760 2.553551 1.532996 0.000000 16 C 5.413855 2.953155 2.505732 1.501884 2.481028 17 C 7.162727 4.732634 4.781301 3.914689 4.691841 18 C 6.619512 4.331704 4.226563 3.661955 4.345264 19 C 10.280836 8.883315 8.850637 8.888963 9.227985 20 C 7.321072 5.299349 5.225549 4.916097 5.463664 21 C 8.295330 6.323306 6.462096 6.129646 6.763730 22 C 9.166618 7.399327 7.522788 7.323874 7.871944 23 C 9.169396 7.597785 7.555066 7.514598 7.902858 24 C 8.298005 6.772616 6.532885 6.569563 6.831066 25 C 7.331717 5.582487 5.284253 5.209775 5.523468 26 C 3.187086 2.502824 1.520208 2.534757 3.001391 27 C 3.557524 3.558761 2.529381 3.631773 3.688131 28 C 4.185420 4.691575 3.804258 4.784195 4.697683 29 C 4.494110 5.048805 4.347020 5.135732 5.138169 30 C 4.200485 4.366725 3.844402 4.425720 4.666246 31 C 3.551850 3.092125 2.557077 3.118735 3.625089 32 H 3.131246 4.454039 5.157533 6.595832 7.552590 33 H 1.080664 2.847595 3.526541 4.801368 5.821348 34 H 4.364774 2.663514 1.921355 2.472137 3.048940 35 H 4.863015 2.745064 2.170144 1.093044 2.158205 36 H 8.081080 5.685929 5.840123 4.953268 5.697658 37 H 8.534794 6.468544 6.753648 6.299213 7.052480 38 H 9.998029 8.253984 8.482701 8.257836 8.857736 39 H 8.554734 7.242260 6.880390 7.045077 7.164530 40 H 6.798258 5.117244 4.578751 4.582196 4.735967 41 H 3.863790 3.802591 2.722957 3.875166 3.838183 42 H 5.318112 6.093951 5.431341 6.189491 6.109503 43 H 4.863849 5.049453 4.694524 5.099559 5.379639 44 H 2.727856 1.090508 2.193505 2.811130 4.225802 45 H 3.309891 1.091115 2.181703 2.753222 4.188196 46 H 5.988433 4.210901 2.772398 2.166508 1.092399 47 H 6.772870 4.711506 3.507575 2.172276 1.092945 48 H 5.768975 4.233586 2.815853 2.172032 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726415 6.610153 5.692775 0.000000 20 C 3.590448 2.535615 1.466760 4.226117 0.000000 21 C 4.716927 3.032163 2.500745 3.716797 1.403202 22 C 5.971899 4.410160 3.771767 2.451250 2.424116 23 C 6.314501 5.205639 4.263852 1.428933 2.797185 24 C 5.532191 4.942877 3.760028 2.451194 2.424733 25 C 4.148585 3.760435 2.481918 3.717147 1.402993 26 C 3.850545 6.217395 5.715597 10.202029 6.705087 27 C 4.868775 7.214292 6.515892 10.419002 7.308426 28 C 6.129093 8.515550 7.875194 11.751051 8.693009 29 C 6.577135 8.977061 8.523961 12.809237 9.494923 30 C 5.864794 8.201908 7.933824 12.641617 9.044844 31 C 4.514014 6.830177 6.574584 11.406405 7.713088 32 H 6.758735 7.926912 7.031346 8.801020 7.105772 33 H 5.676861 7.564036 7.156357 11.193169 8.008741 34 H 2.412583 4.131549 3.108343 7.020820 3.706415 35 H 2.121051 4.272452 4.332268 9.781109 5.694181 36 H 3.491443 1.081058 2.215521 6.611643 2.942262 37 H 4.824475 2.746886 2.727972 4.584403 2.163214 38 H 6.862374 5.077629 4.648240 2.673125 3.409001 39 H 6.175217 5.882380 4.631248 2.673439 3.409764 40 H 3.766964 4.026876 2.681386 4.593311 2.152999 41 H 4.889194 7.110241 6.236235 9.646777 6.839682 42 H 7.644927 10.048580 9.603925 13.824356 10.567537 43 H 6.510093 8.765732 8.639059 13.542075 9.826074 44 H 3.359268 5.080046 4.953174 9.799763 6.063408 45 H 2.559123 3.872549 3.486212 8.044691 4.415628 46 H 2.756283 4.797756 4.168790 8.517900 5.050189 47 H 2.702931 4.532670 4.420978 9.432966 5.596820 48 H 3.435155 5.726841 5.396879 10.189243 6.502772 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411227 1.403059 0.000000 24 C 2.793545 2.431379 1.402168 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967968 8.999633 8.949171 7.849391 6.649535 27 C 8.626937 9.520535 9.268548 8.057356 6.989109 28 C 10.013235 10.904836 10.627420 9.395438 8.354290 29 C 10.780178 11.772916 11.622206 10.444004 9.319463 30 C 10.267454 11.363556 11.376839 10.291312 9.073645 31 C 8.911892 10.034645 10.110747 9.076584 7.823977 32 H 7.865431 8.297474 8.021045 7.270907 6.783154 33 H 9.012752 9.970618 10.030415 9.139895 8.091206 34 H 5.029797 5.920519 5.767945 4.661181 3.470795 35 H 6.797955 8.064099 8.383657 7.524503 6.151330 36 H 2.940047 4.261539 5.278859 5.290426 4.290533 37 H 1.085433 2.135516 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144950 1.084695 41 H 8.174241 8.951508 8.567809 7.305556 6.341035 42 H 11.858744 12.839020 12.658805 11.460792 10.359806 43 H 11.003312 12.152293 12.248382 11.207904 9.956668 44 H 7.008968 8.164308 8.484992 7.726785 6.498043 45 H 5.334368 6.431902 6.740063 6.042511 4.861869 46 H 6.414693 7.393625 7.255636 6.089186 4.861863 47 H 6.811108 7.960428 8.092333 7.110059 5.798239 48 H 7.818068 8.910432 8.888888 7.764416 6.488259 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789203 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507259 5.412165 6.187467 6.972770 7.047312 33 H 3.029419 3.508817 3.876263 3.858913 3.416964 34 H 3.192586 3.612347 4.998956 5.878806 5.632094 35 H 2.761869 4.048085 5.009128 5.062328 4.101986 36 H 7.271814 8.289960 9.586953 10.019030 9.199576 37 H 8.272349 9.073366 10.446751 11.099617 10.461934 38 H 9.975248 10.539574 11.924865 12.764225 12.310570 39 H 8.075261 8.096827 9.378979 10.520025 10.510162 40 H 5.840305 6.067390 7.410413 8.422138 8.265144 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383488 2.165421 1.084906 44 H 2.739432 3.977597 4.907967 4.960376 4.030950 45 H 3.453173 4.465093 5.683940 6.108618 5.413812 46 H 3.330034 3.685495 4.786084 5.491238 5.257726 47 H 4.009207 4.748961 5.679617 6.002470 5.433548 48 H 2.665092 3.207632 3.966949 4.283537 3.885936 31 32 33 34 35 31 C 0.000000 32 H 6.363691 0.000000 33 H 2.966029 4.162851 0.000000 34 H 4.428286 4.985641 4.936331 0.000000 35 H 2.822197 7.099959 4.713772 3.478328 0.000000 36 H 7.829355 8.732013 8.488212 5.171440 5.219359 37 H 9.082481 8.325786 9.186831 5.558674 6.815437 38 H 10.966868 9.046364 10.806813 6.942777 8.936762 39 H 9.374296 7.324040 9.421204 4.961542 8.060671 40 H 7.073784 6.435865 7.515868 2.703062 5.604246 41 H 3.371248 5.057560 4.094100 3.176226 4.531430 42 H 3.392062 7.729859 4.620962 6.934221 6.071514 43 H 2.137773 7.851756 3.940312 6.552803 4.572825 44 H 2.797363 5.163325 2.684239 3.641853 2.564907 45 H 4.096422 4.613602 3.793021 2.552825 3.055646 46 H 4.260104 7.310221 6.158676 2.615569 3.063796 47 H 4.433335 8.529888 6.745868 3.862378 2.517328 48 H 3.079620 7.764980 5.621539 3.717255 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324858 0.000000 38 H 4.726967 2.462526 0.000000 39 H 6.304202 4.963924 4.307898 0.000000 40 H 4.757352 4.302271 4.962781 2.477742 0.000000 41 H 8.185445 8.731978 9.991561 7.243213 5.377453 42 H 11.087163 12.184140 13.834812 11.494580 9.442855 43 H 9.714939 11.114590 13.068603 11.478527 9.188246 44 H 5.965954 7.011555 8.965262 8.253419 6.074703 45 H 4.771306 5.428298 7.243949 6.627399 4.575239 46 H 5.813994 6.860851 8.424722 6.308638 3.967727 47 H 5.432696 7.011851 8.900477 7.515341 5.116988 48 H 6.732081 8.111635 9.907423 8.018030 5.634594 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523287 0.000000 44 H 4.465625 5.956990 4.509848 0.000000 45 H 4.539650 7.164245 6.067677 1.773165 0.000000 46 H 3.523846 6.455151 6.092755 4.758788 4.400553 47 H 4.916984 6.925716 6.014406 4.911371 4.844932 48 H 3.563094 5.188421 4.586176 4.420195 4.745675 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327058 0.0737500 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8660711681 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8116646709 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= 0.000027 0.000003 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1634. 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 4.22D-15 for 1634. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2851 821. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000200 -0.000002973 -0.000001915 2 9 -0.000000478 -0.000001620 -0.000000753 3 9 0.000001995 0.000002644 0.000001367 4 8 0.000000625 0.000000568 0.000000741 5 7 -0.000001902 0.000000300 0.000000885 6 7 -0.000002552 0.000001706 0.000001418 7 7 -0.000002705 0.000002177 0.000002075 8 7 0.000000612 -0.000000872 -0.000000637 9 7 0.000000187 0.000001960 0.000001284 10 6 -0.000002654 0.000002285 0.000001668 11 6 -0.000002300 0.000001286 0.000001098 12 6 -0.000001424 -0.000000242 0.000000028 13 6 0.000000079 -0.000000286 -0.000000083 14 6 0.000000793 -0.000001272 -0.000001003 15 6 0.000002313 -0.000001290 -0.000001281 16 6 0.000000380 -0.000001491 -0.000001033 17 6 -0.000000283 -0.000002597 -0.000001451 18 6 -0.000000066 -0.000001374 -0.000001008 19 6 0.000000012 0.000001403 0.000000828 20 6 0.000000025 -0.000000685 -0.000000494 21 6 -0.000000671 -0.000001112 -0.000000415 22 6 -0.000000876 -0.000000281 -0.000000080 23 6 0.000000237 0.000000653 0.000000355 24 6 0.000000847 0.000001089 0.000000535 25 6 0.000000790 0.000000445 0.000000126 26 6 0.000000386 0.000000225 -0.000000094 27 6 0.000001098 0.000001296 0.000000608 28 6 0.000001734 0.000001528 0.000000559 29 6 0.000001030 0.000000874 0.000000408 30 6 0.000000369 -0.000000192 -0.000000223 31 6 0.000000272 -0.000000624 -0.000000380 32 1 -0.000003057 0.000003029 0.000002492 33 1 -0.000002342 0.000000687 0.000000796 34 1 0.000000473 0.000000599 0.000000032 35 1 0.000000376 -0.000001945 -0.000001342 36 1 -0.000000761 -0.000003128 -0.000001907 37 1 -0.000001294 -0.000001910 -0.000000972 38 1 -0.000001241 -0.000000691 -0.000000208 39 1 0.000001380 0.000001945 0.000000966 40 1 0.000001343 0.000000694 0.000000231 41 1 0.000001449 0.000001866 0.000000879 42 1 0.000001384 0.000001148 0.000000440 43 1 0.000000183 -0.000000818 -0.000000553 44 1 -0.000001854 -0.000000998 -0.000000315 45 1 -0.000001723 -0.000000733 -0.000000153 46 1 0.000002689 -0.000000420 -0.000000757 47 1 0.000002733 -0.000001893 -0.000001697 48 1 0.000002588 -0.000000960 -0.000001064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003128 RMS 0.000001349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000516 RMS 0.000000081 Search for a local minimum. Step number 205 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 205 DE= 3.18D-11 DEPred=-2.01D-11 R=-1.59D+00 Trust test=-1.59D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-8.21774436D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.39759565D-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 3.27922 -0.00000 0.00000 -0.00000 -0.00000 3.27922 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R4 2.54429 -0.00000 0.00000 -0.00000 -0.00000 2.54428 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.84976 -0.00000 0.00000 -0.00000 -0.00000 1.84976 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54119 0.00000 0.00000 0.00000 0.00000 2.54119 R9 2.72580 0.00000 0.00000 0.00000 0.00000 2.72580 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49830 0.00000 0.00000 0.00000 0.00000 2.49830 R13 2.46475 0.00000 0.00000 0.00000 0.00000 2.46475 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 -0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06076 0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 -0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70029 -0.00000 0.00000 -0.00000 -0.00000 2.70029 R33 2.65167 0.00000 0.00000 0.00000 0.00000 2.65167 R34 2.65127 0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65140 0.00000 0.00000 0.00000 0.00000 2.65140 R38 2.05055 0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64971 0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 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 1.56443 -0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85047 -0.00000 0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000173 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.088644D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995440 7.984302 6.706312 2 9 0 -2.014304 10.796742 2.824214 3 9 0 2.463717 9.476346 0.054260 4 8 0 1.049215 8.394200 4.507365 5 7 0 1.083041 11.160031 5.095516 6 7 0 2.108684 10.875574 5.924574 7 7 0 2.700885 12.490025 4.453945 8 7 0 -0.529429 7.361503 6.476603 9 7 0 3.814988 4.264237 11.912595 10 6 0 3.051103 11.699978 5.501696 11 6 0 1.454094 12.114980 4.224474 12 6 0 -0.144469 10.404113 5.144602 13 6 0 -0.084090 9.167665 4.204838 14 6 0 -1.387653 8.322022 4.372603 15 6 0 -1.376627 7.099757 3.447386 16 6 0 -1.519681 7.874242 5.800089 17 6 0 -2.201414 7.296721 8.061957 18 6 0 -0.888166 7.035724 7.764633 19 6 0 3.016089 4.736460 11.211061 20 6 0 0.111764 6.450628 8.664181 21 6 0 -0.089864 6.417288 10.052422 22 6 0 0.857261 5.852835 10.892009 23 6 0 2.034531 5.316025 10.349379 24 6 0 2.251863 5.351056 8.964600 25 6 0 1.295159 5.914818 8.134203 26 6 0 0.062854 9.644522 2.768855 27 6 0 1.203640 9.323506 2.033377 28 6 0 1.350556 9.800486 0.738757 29 6 0 0.394163 10.599680 0.128419 30 6 0 -0.749355 10.926287 0.851617 31 6 0 -0.894021 10.448223 2.145028 32 1 0 4.024357 11.736121 5.972305 33 1 0 0.792827 12.501722 3.462245 34 1 0 0.850015 7.941971 5.352324 35 1 0 -2.242498 8.956747 4.125402 36 1 0 -2.739547 7.104414 8.979626 37 1 0 -0.985693 6.851836 10.484652 38 1 0 0.697472 5.832383 11.965092 39 1 0 3.163837 4.934680 8.549076 40 1 0 1.454578 5.937082 7.061519 41 1 0 1.972599 8.706125 2.481028 42 1 0 0.543368 10.955651 -0.885238 43 1 0 -1.529834 11.547840 0.425534 44 1 0 -0.974921 11.057099 4.874112 45 1 0 -0.276435 10.078956 6.177748 46 1 0 -0.498371 6.482905 3.651088 47 1 0 -2.273729 6.494761 3.601390 48 1 0 -1.346475 7.412749 2.400483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893172 0.000000 3 F 8.733751 5.428514 0.000000 4 O 4.621972 4.241503 4.796040 0.000000 5 N 5.414234 3.858022 5.491387 2.827877 0.000000 6 N 5.917994 5.159212 6.045203 3.047650 1.349147 7 N 7.604132 5.268419 5.338141 4.416633 2.190415 8 N 2.553793 5.229308 7.394455 2.726990 4.351583 9 N 9.344848 12.619545 13.023522 8.918718 10.074129 10 C 7.198474 5.800266 5.913047 3.990541 2.080815 11 C 6.558992 3.965887 5.037104 3.753419 1.344738 12 C 4.052464 3.005768 5.794391 2.422953 1.442429 13 C 4.016675 2.878496 4.879949 1.405045 2.474879 14 C 2.853986 2.985705 5.900305 2.441658 3.831609 15 C 3.744806 3.802982 5.648870 2.946837 5.025150 16 C 1.735287 4.200177 7.172778 2.922450 4.250528 17 C 1.714940 6.302309 9.520369 4.940261 5.874741 18 C 2.541740 6.310402 8.754519 4.026003 5.293368 19 C 8.184114 11.505262 12.134490 7.885886 9.077380 20 C 3.979965 7.583804 9.424298 4.683526 5.988091 21 C 4.700462 8.667760 10.762985 5.996110 6.959901 22 C 6.075073 9.888246 11.539816 6.874523 7.862356 23 C 6.759603 10.151819 11.112243 6.676462 7.915859 24 C 6.290313 9.249866 9.821256 5.529380 7.076733 25 C 4.973014 7.936101 8.907048 4.400203 6.065548 26 C 5.254813 2.375975 3.627872 2.357674 2.958193 27 C 6.423555 3.626432 2.351183 2.647276 3.572683 28 C 7.602494 4.082149 1.346378 4.033714 4.571791 29 C 7.848458 3.620339 2.355936 4.946554 5.045850 30 C 6.926589 2.346917 3.614131 4.796958 4.628498 31 C 5.593942 1.355652 4.073115 3.684537 3.622268 32 H 7.993277 6.874470 6.524220 4.708074 3.122816 33 H 6.729192 3.345747 4.853775 4.246144 2.133525 34 H 4.077083 4.769211 5.746984 0.978850 3.236690 35 H 2.858963 2.265114 6.244409 3.361209 4.105459 36 H 2.451049 7.214455 10.600103 6.001616 6.793123 37 H 4.426897 8.677709 11.295113 6.499824 7.202985 38 H 6.776659 10.749615 12.580382 7.893309 8.701929 39 H 7.115663 9.692830 9.658095 5.724975 7.416993 40 H 4.911206 7.321488 7.914950 3.567276 5.593068 41 H 6.561667 4.514848 2.592999 2.248549 3.694390 42 H 8.887278 4.508544 2.599758 5.991416 6.008530 43 H 7.368513 2.559790 4.514131 5.766999 5.365281 44 H 4.108715 2.313046 6.128132 3.364916 2.072396 45 H 3.472743 3.844684 6.735627 2.717706 2.046491 46 H 4.221842 4.646607 5.538215 2.604089 5.144195 47 H 3.518542 4.379309 6.626868 3.933271 5.938440 48 H 4.646065 3.475190 4.927551 3.337892 5.216116 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428664 6.389664 0.000000 9 N 9.081720 11.159582 7.616891 0.000000 10 C 1.321598 1.358164 5.709029 9.847506 0.000000 11 C 2.203397 1.322046 5.621564 11.239003 2.086615 12 C 2.430500 3.595007 3.343634 9.958971 3.466765 13 C 3.268441 4.342375 2.936232 9.932569 4.233661 14 C 4.599306 5.839093 2.466974 10.019210 5.691045 15 C 5.704441 6.833320 3.156328 10.327284 6.707236 16 C 4.710469 6.397713 1.304290 8.879953 5.968028 17 C 5.996126 8.001293 2.305012 7.760184 7.316593 18 C 5.206858 7.320610 1.376171 6.856121 6.511066 19 C 8.152242 10.289594 6.471216 1.163350 9.004924 20 C 5.574341 7.804098 2.454857 5.389468 6.796815 21 C 6.461350 8.718334 3.724411 4.831537 7.647325 22 C 7.174216 9.428675 4.867731 3.509043 8.249697 23 C 7.105841 9.309481 5.075063 2.592283 8.080118 24 C 6.307341 8.456507 4.238822 3.509303 7.275939 25 C 5.491209 7.665097 2.858261 4.832205 6.594051 26 C 3.957206 4.230323 4.394356 11.253175 4.541251 27 C 4.285958 4.257668 5.157056 11.402380 4.592382 28 C 5.350072 4.781175 6.511977 12.711339 5.402362 29 C 6.050712 5.254003 7.185975 13.809659 6.094431 30 C 5.822874 5.227448 6.663071 13.695305 6.055189 31 C 4.846012 4.735336 5.331351 12.482861 5.328988 32 H 2.100625 2.150666 6.334711 9.547771 1.081667 33 H 3.230928 2.150416 6.103815 12.181872 3.146738 34 H 3.243107 4.991753 1.871847 8.084179 4.357719 35 H 5.084457 6.085149 3.317764 10.924887 6.118964 36 H 6.860053 8.892969 3.349007 7.722101 8.169873 37 H 6.823485 9.041541 4.066006 5.637484 8.039282 38 H 7.994569 10.234998 5.828122 3.490093 9.041224 39 H 6.579938 8.606257 4.881068 3.490952 7.420815 40 H 5.109716 7.161968 2.511451 5.648263 6.180041 41 H 4.072228 4.329054 4.902322 10.586747 4.387569 42 H 6.987858 5.959536 8.262292 14.807533 6.901861 43 H 6.627986 5.917330 7.425743 14.614053 6.839265 44 H 3.262674 3.967540 4.052637 10.891577 4.125049 45 H 2.527348 4.201093 2.745518 9.134504 3.762614 46 H 5.591155 6.853124 2.959127 9.580191 6.575816 47 H 6.617723 7.836889 3.472848 10.541529 7.685004 48 H 6.028971 6.810034 4.157516 11.270940 6.880155 11 12 13 14 15 11 C 0.000000 12 C 2.515771 0.000000 13 C 3.324615 1.554222 0.000000 14 C 4.741729 2.544915 1.562860 0.000000 15 C 5.811137 3.913761 2.553552 1.532997 0.000000 16 C 5.413848 2.953153 2.505731 1.501884 2.481028 17 C 7.162725 4.732638 4.781303 3.914689 4.691837 18 C 6.619497 4.331707 4.226564 3.661955 4.345263 19 C 10.280797 8.883318 8.850641 8.888966 9.227988 20 C 7.321047 5.299352 5.225552 4.916098 5.463664 21 C 8.295328 6.323325 6.462108 6.129650 6.763728 22 C 9.166608 7.399344 7.522799 7.323878 7.871943 23 C 9.169360 7.597788 7.555069 7.514600 7.902860 24 C 8.297945 6.772605 6.532880 6.569563 6.831072 25 C 7.331661 5.582473 5.284246 5.209774 5.523475 26 C 3.187090 2.502826 1.520208 2.534755 3.001389 27 C 3.557521 3.558768 2.529382 3.631768 3.688124 28 C 4.185430 4.691581 3.804259 4.784190 4.697674 29 C 4.494135 5.048808 4.347020 5.135726 5.138161 30 C 4.200517 4.366724 3.844401 4.425716 4.666243 31 C 3.551875 3.092122 2.557075 3.118732 3.625089 32 H 3.131246 4.454038 5.157543 6.595830 7.552597 33 H 1.080664 2.847597 3.526523 4.801368 5.821338 34 H 4.364740 2.663510 1.921354 2.472135 3.048942 35 H 4.863028 2.745062 2.170143 1.093044 2.158205 36 H 8.081081 5.685935 5.840125 4.953267 5.697653 37 H 8.534816 6.468575 6.753667 6.299220 7.052475 38 H 9.998033 8.254008 8.482717 8.257841 8.857733 39 H 8.554655 7.242239 6.880378 7.045075 7.164538 40 H 6.798180 5.117215 4.578733 4.582193 4.735979 41 H 3.863773 3.802600 2.722960 3.875162 3.838175 42 H 5.318140 6.093954 5.431341 6.189485 6.109495 43 H 4.863889 5.049450 4.694523 5.099555 5.379638 44 H 2.727867 1.090508 2.193506 2.811140 4.225810 45 H 3.309894 1.091115 2.181702 2.753211 4.188189 46 H 5.988418 4.210903 2.772400 2.166508 1.092399 47 H 6.772869 4.711506 3.507575 2.172276 1.092945 48 H 5.768977 4.233587 2.815855 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726416 6.610153 5.692775 0.000000 20 C 3.590448 2.535614 1.466761 4.226117 0.000000 21 C 4.716929 3.032159 2.500745 3.716796 1.403202 22 C 5.971900 4.410158 3.771767 2.451250 2.424116 23 C 6.314502 5.205639 4.263852 1.428933 2.797185 24 C 5.532192 4.942879 3.760028 2.451195 2.424734 25 C 4.148585 3.760438 2.481919 3.717147 1.402993 26 C 3.850543 6.217396 5.715598 10.202035 6.705089 27 C 4.868773 7.214293 6.515894 10.419013 7.308432 28 C 6.129091 8.515550 7.875196 11.751064 8.693015 29 C 6.577130 8.977058 8.523960 12.809246 9.494926 30 C 5.864789 8.201904 7.933822 12.641622 9.044845 31 C 4.514011 6.830175 6.574583 11.406408 7.713088 32 H 6.758707 7.926862 7.031291 8.800934 7.105704 33 H 5.676863 7.564050 7.156354 11.193137 8.008728 34 H 2.412579 4.131547 3.108342 7.020825 3.706416 35 H 2.121051 4.272452 4.332268 9.781111 5.694182 36 H 3.491442 1.081058 2.215522 6.611645 2.942264 37 H 4.824479 2.746880 2.727973 4.584403 2.163215 38 H 6.862377 5.077625 4.648240 2.673125 3.409001 39 H 6.175216 5.882384 4.631249 2.673440 3.409764 40 H 3.766964 4.026882 2.681387 4.593311 2.152999 41 H 4.889193 7.110244 6.236240 9.646791 6.839690 42 H 7.644922 10.048576 9.603924 13.824367 10.567540 43 H 6.510089 8.765728 8.639056 13.542079 9.826073 44 H 3.359281 5.080067 4.953190 9.799773 6.063422 45 H 2.559111 3.872547 3.486212 8.044701 4.415633 46 H 2.756284 4.797752 4.168789 8.517904 5.050190 47 H 2.702931 4.532663 4.420974 9.432968 5.596819 48 H 3.435156 5.726838 5.396878 10.189248 6.502773 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411228 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967980 8.999645 8.949176 7.849387 6.649529 27 C 8.626953 9.520551 9.268558 8.057355 6.989106 28 C 10.013250 10.904853 10.627430 9.395439 8.354287 29 C 10.780190 11.772929 11.622213 10.444003 9.319458 30 C 10.267463 11.363565 11.376843 10.291308 9.073639 31 C 8.911901 10.034653 10.110749 9.076578 7.823969 32 H 7.865377 8.297412 8.020962 7.270806 6.783060 33 H 9.012763 9.970619 10.030387 9.139842 8.091157 34 H 5.029806 5.920529 5.767949 4.661176 3.470786 35 H 6.797959 8.064103 8.383658 7.524502 6.151328 36 H 2.940042 4.261536 5.278861 5.290432 4.290539 37 H 1.085433 2.135515 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144949 1.084694 41 H 8.174260 8.951528 8.567821 7.305558 6.341034 42 H 11.858756 12.839034 12.658813 11.460791 10.359802 43 H 11.003319 12.152300 12.248384 11.207899 9.956661 44 H 7.008998 8.164334 8.485003 7.726782 6.498039 45 H 5.334390 6.431922 6.740072 6.042505 4.861858 46 H 6.414691 7.393624 7.255640 6.089194 4.861872 47 H 6.811099 7.960421 8.092334 7.110068 5.798249 48 H 7.818067 8.910432 8.888892 7.764422 6.488264 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396676 2.382780 2.726772 2.397722 1.386502 32 H 5.507304 5.412237 6.187562 6.972863 7.047383 33 H 3.029397 3.508773 3.876225 3.858898 3.416973 34 H 3.192587 3.612353 4.998961 5.878809 5.632094 35 H 2.761865 4.048079 5.009121 5.062319 4.101979 36 H 7.271814 8.289962 9.586953 10.019026 9.199571 37 H 8.272368 9.073389 10.446773 11.099635 10.461949 38 H 9.975265 10.539596 11.924888 12.764244 12.310584 39 H 8.075250 8.096820 9.378974 10.520018 10.510153 40 H 5.840289 6.067375 7.410400 8.422124 8.265130 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383489 2.165420 1.084906 44 H 2.739427 3.977594 4.907961 4.960366 4.030938 45 H 3.453173 4.465101 5.683948 6.108619 5.413806 46 H 3.330034 3.685490 4.786078 5.491233 5.257725 47 H 4.009205 4.748953 5.679606 6.002461 5.433543 48 H 2.665091 3.207622 3.966938 4.283529 3.885934 31 32 33 34 35 31 C 0.000000 32 H 6.363739 0.000000 33 H 2.966037 4.162851 0.000000 34 H 4.428285 4.985620 4.936293 0.000000 35 H 2.822192 7.099961 4.713791 3.478325 0.000000 36 H 7.829352 8.731958 8.488232 5.171439 5.219357 37 H 9.082496 8.325751 9.186868 5.558689 6.815444 38 H 10.966881 9.046313 10.806829 6.942790 8.936767 39 H 9.374284 7.323923 9.421128 4.961532 8.060669 40 H 7.073768 6.435761 7.515795 2.703041 5.604243 41 H 3.371248 5.057628 4.094045 3.176234 4.531426 42 H 3.392061 7.729962 4.620950 6.934224 6.071505 43 H 2.137773 7.851825 3.940338 6.552803 4.572819 44 H 2.797351 5.163321 2.684258 3.641854 2.564917 45 H 4.096413 4.613590 3.793029 2.552825 3.055631 46 H 4.260106 7.310226 6.158653 2.615573 3.063796 47 H 4.433334 8.529888 6.745866 3.862378 2.517328 48 H 3.079622 7.765004 5.621529 3.717258 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324844 0.000000 38 H 4.726961 2.462525 0.000000 39 H 6.304210 4.963924 4.307899 0.000000 40 H 4.757361 4.302272 4.962781 2.477741 0.000000 41 H 8.185449 8.732003 9.991587 7.243207 5.377438 42 H 11.087159 12.184159 13.834832 11.494574 9.442843 43 H 9.714933 11.114603 13.068616 11.478517 9.188233 44 H 5.965976 7.011598 8.965296 8.253405 6.074685 45 H 4.771304 5.428331 7.243978 6.627386 4.575213 46 H 5.813989 6.860846 8.424718 6.308649 3.967742 47 H 5.432687 7.011836 8.900465 7.515356 5.117008 48 H 6.732076 8.111632 9.907422 8.018038 5.634603 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465625 5.956980 4.509834 0.000000 45 H 4.539664 7.164247 6.067668 1.773165 0.000000 46 H 3.523838 6.455146 6.092756 4.758796 4.400551 47 H 4.916975 6.925706 6.014404 4.911380 4.844921 48 H 3.563083 5.188411 4.586177 4.420201 4.745668 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327057 0.0737501 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8659366812 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8115302457 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= -0.000028 -0.000003 0.000007 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1877. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 1434 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2935. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2345 1314. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000234 -0.000003060 -0.000001848 2 9 -0.000000546 -0.000001560 -0.000001107 3 9 0.000002229 0.000002613 0.000001225 4 8 0.000000622 0.000000948 -0.000000028 5 7 -0.000002189 0.000001090 0.000000736 6 7 -0.000001941 0.000001155 0.000001205 7 7 -0.000002942 0.000002161 0.000001699 8 7 0.000000259 -0.000000905 -0.000000651 9 7 0.000000067 0.000001986 0.000001183 10 6 -0.000002782 0.000002311 0.000002230 11 6 -0.000002453 0.000000967 0.000001191 12 6 -0.000001423 -0.000000468 0.000000037 13 6 0.000000183 -0.000000038 -0.000000170 14 6 0.000000722 -0.000001323 -0.000000918 15 6 0.000002279 -0.000001002 -0.000000999 16 6 0.000000357 -0.000001762 -0.000001170 17 6 -0.000000447 -0.000002497 -0.000001662 18 6 0.000000101 -0.000001401 -0.000000766 19 6 0.000000204 0.000001398 0.000000921 20 6 0.000000030 -0.000000667 -0.000000378 21 6 -0.000000718 -0.000001004 -0.000000684 22 6 -0.000000464 -0.000000482 -0.000000165 23 6 -0.000000079 0.000000746 0.000000509 24 6 0.000000750 0.000001100 0.000000571 25 6 0.000000747 0.000000373 0.000000118 26 6 0.000000637 0.000000124 0.000000150 27 6 0.000001242 0.000001219 0.000000581 28 6 0.000001202 0.000001633 0.000000924 29 6 0.000001210 0.000000845 0.000000290 30 6 0.000000534 -0.000000247 -0.000000218 31 6 0.000000054 -0.000000449 -0.000000371 32 1 -0.000002950 0.000003079 0.000002473 33 1 -0.000002251 0.000000697 0.000000908 34 1 0.000000630 0.000000308 0.000000347 35 1 0.000000332 -0.000002029 -0.000001309 36 1 -0.000000633 -0.000003159 -0.000001848 37 1 -0.000001299 -0.000001858 -0.000000964 38 1 -0.000001222 -0.000000670 -0.000000217 39 1 0.000001373 0.000001918 0.000001001 40 1 0.000001316 0.000000721 0.000000194 41 1 0.000001464 0.000001817 0.000000950 42 1 0.000001347 0.000001134 0.000000526 43 1 0.000000126 -0.000000816 -0.000000543 44 1 -0.000001806 -0.000001050 -0.000000324 45 1 -0.000001692 -0.000000520 -0.000000034 46 1 0.000002731 -0.000000444 -0.000000764 47 1 0.000002720 -0.000001969 -0.000001740 48 1 0.000002605 -0.000000963 -0.000001091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003159 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 0.000000567 RMS 0.000000086 Search for a local minimum. Step number 206 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 206 DE= -4.27D-11 DEPred=-2.09D-11 R= 2.05D+00 Trust test= 2.05D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-9.12017114D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.39759518D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002937 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 0.00000 0.00000 0.00000 0.00000 3.27922 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R4 2.54428 0.00000 0.00000 0.00000 0.00000 2.54429 R5 2.65515 -0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.84976 0.00000 0.00000 0.00000 0.00000 1.84976 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54119 -0.00000 0.00000 -0.00000 -0.00000 2.54119 R9 2.72580 -0.00000 0.00000 -0.00000 -0.00000 2.72580 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49830 -0.00000 0.00000 -0.00000 -0.00000 2.49830 R13 2.46475 -0.00000 0.00000 -0.00000 -0.00000 2.46475 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06076 -0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70029 0.00000 0.00000 0.00000 0.00000 2.70029 R33 2.65167 -0.00000 0.00000 -0.00000 -0.00000 2.65167 R34 2.65127 -0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65140 -0.00000 0.00000 -0.00000 -0.00000 2.65140 R38 2.05055 -0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64971 -0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 -0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 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 1.56443 0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85047 0.00000 0.00000 0.00000 0.00000 1.85047 A3 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11243 0.00000 0.00000 0.00000 0.00000 2.11244 A5 2.25108 -0.00000 0.00000 -0.00000 -0.00000 2.25108 A6 1.78642 -0.00000 0.00000 -0.00000 -0.00000 1.78642 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96125 0.00000 0.00000 0.00000 0.00000 1.96125 A9 2.01067 -0.00000 0.00000 0.00000 0.00000 2.01067 A10 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15103 -0.00000 0.00000 -0.00000 -0.00000 2.15103 A12 1.92756 0.00000 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 1.94258 -0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90267 0.00000 0.00000 -0.00000 -0.00000 1.90267 A17 1.86640 0.00000 0.00000 0.00000 0.00000 1.86640 A18 1.93475 0.00000 0.00000 -0.00000 -0.00000 1.93474 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89779 -0.00000 0.00000 -0.00000 -0.00000 1.89779 A21 1.91674 0.00000 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0.03242 D103 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D104 3.13693 0.00000 0.00000 -0.00000 -0.00000 3.13693 D105 -0.02773 -0.00000 0.00000 -0.00000 -0.00000 -0.02773 D106 3.10241 -0.00000 0.00000 -0.00000 -0.00000 3.10240 D107 -3.13141 -0.00000 0.00000 0.00000 0.00000 -3.13141 D108 -0.00128 -0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.13922 -0.00000 0.00000 -0.00000 -0.00000 3.13922 D110 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D111 0.00334 -0.00000 0.00000 -0.00000 -0.00000 0.00334 D112 -3.13584 0.00000 0.00000 0.00000 0.00000 -3.13584 D113 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D114 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D115 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 D116 3.14016 0.00000 0.00000 0.00000 0.00000 3.14016 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D120 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13079 0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000177 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.189577D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995442 7.984300 6.706317 2 9 0 -2.014302 10.796733 2.824207 3 9 0 2.463749 9.476363 0.054290 4 8 0 1.049215 8.394193 4.507369 5 7 0 1.083031 11.160041 5.095506 6 7 0 2.108705 10.875576 5.924524 7 7 0 2.700841 12.490065 4.453909 8 7 0 -0.529433 7.361493 6.476605 9 7 0 3.814983 4.264220 11.912591 10 6 0 3.051101 11.700000 5.501633 11 6 0 1.454046 12.115010 4.224470 12 6 0 -0.144468 10.404107 5.144611 13 6 0 -0.084089 9.167660 4.204845 14 6 0 -1.387653 8.322017 4.372607 15 6 0 -1.376625 7.099754 3.447388 16 6 0 -1.519684 7.874235 5.800092 17 6 0 -2.201416 7.296721 8.061962 18 6 0 -0.888170 7.035719 7.764636 19 6 0 3.016084 4.736445 11.211059 20 6 0 0.111760 6.450620 8.664184 21 6 0 -0.089854 6.417309 10.052427 22 6 0 0.857272 5.852852 10.892013 23 6 0 2.034525 5.316013 10.349379 24 6 0 2.251843 5.351016 8.964597 25 6 0 1.295139 5.914781 8.134201 26 6 0 0.062860 9.644520 2.768864 27 6 0 1.203654 9.323511 2.033395 28 6 0 1.350579 9.800496 0.738778 29 6 0 0.394189 10.599687 0.128434 30 6 0 -0.749337 10.926287 0.851622 31 6 0 -0.894012 10.448220 2.145031 32 1 0 4.024370 11.736146 5.972211 33 1 0 0.792751 12.501761 3.462271 34 1 0 0.850016 7.941961 5.352327 35 1 0 -2.242498 8.956742 4.125405 36 1 0 -2.739547 7.104415 8.979633 37 1 0 -0.985670 6.851881 10.484660 38 1 0 0.697494 5.832423 11.965098 39 1 0 3.163805 4.934617 8.549071 40 1 0 1.454547 5.937025 7.061515 41 1 0 1.972612 8.706132 2.481051 42 1 0 0.543401 10.955662 -0.885221 43 1 0 -1.529814 11.547838 0.425535 44 1 0 -0.974931 11.057083 4.874130 45 1 0 -0.276418 10.078950 6.177759 46 1 0 -0.498369 6.482903 3.651090 47 1 0 -2.273727 6.494757 3.601388 48 1 0 -1.346470 7.412749 2.400486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893178 0.000000 3 F 8.733756 5.428514 0.000000 4 O 4.621973 4.241506 4.796032 0.000000 5 N 5.414239 3.858013 5.491359 2.827890 0.000000 6 N 5.918023 5.159203 6.045123 3.047640 1.349147 7 N 7.604136 5.268385 5.338096 4.416661 2.190415 8 N 2.553793 5.229313 7.394454 2.726992 4.351602 9 N 9.344848 12.619549 13.023501 8.918714 10.074153 10 C 7.198498 5.800242 5.912960 3.990548 2.080816 11 C 6.558984 3.965858 5.037099 3.753452 1.344738 12 C 4.052461 3.005779 5.794383 2.422954 1.442429 13 C 4.016675 2.878500 4.879948 1.405044 2.474880 14 C 2.853987 2.985707 5.900312 2.441659 3.831611 15 C 3.744810 3.802978 5.648882 2.946834 5.025150 16 C 1.735287 4.200182 7.172781 2.922452 4.250540 17 C 1.714940 6.302315 9.520369 4.940261 5.874751 18 C 2.541740 6.310407 8.754516 4.026003 5.293385 19 C 8.184113 11.505267 12.134472 7.885883 9.077404 20 C 3.979965 7.583809 9.424290 4.683525 5.988111 21 C 4.700464 8.667757 10.762966 5.996100 6.959902 22 C 6.075074 9.888245 11.539795 6.874514 7.862361 23 C 6.759603 10.151823 11.112228 6.676459 7.915882 24 C 6.290311 9.249877 9.821251 5.529387 7.076776 25 C 4.973012 7.936113 8.907047 4.400213 6.065592 26 C 5.254815 2.375976 3.627872 2.357671 2.958178 27 C 6.423558 3.626433 2.351183 2.647268 3.572662 28 C 7.602499 4.082148 1.346378 4.033707 4.571764 29 C 7.848465 3.620339 2.355936 4.946549 5.045821 30 C 6.926596 2.346916 3.614131 4.796955 4.628473 31 C 5.593946 1.355652 4.073115 3.684535 3.622250 32 H 7.993311 6.874445 6.524106 4.708074 3.122817 33 H 6.729167 3.345713 4.853824 4.246188 2.133525 34 H 4.077086 4.769218 5.746976 0.978850 3.236710 35 H 2.858964 2.265117 6.244418 3.361210 4.105456 36 H 2.451050 7.214462 10.600103 6.001615 6.793132 37 H 4.426899 8.677700 11.295088 6.499807 7.202968 38 H 6.776661 10.749609 12.580354 7.893294 8.701922 39 H 7.115661 9.692846 9.658097 5.724990 7.417050 40 H 4.911202 7.321506 7.914961 3.567300 5.593131 41 H 6.561667 4.514848 2.592999 2.248541 3.694374 42 H 8.887286 4.508543 2.599758 5.991410 6.008500 43 H 7.368520 2.559789 4.514131 5.766996 5.365257 44 H 4.108694 2.313062 6.128137 3.364916 2.072394 45 H 3.472755 3.844706 6.735614 2.717703 2.046492 46 H 4.221846 4.646603 5.538224 2.604085 5.144199 47 H 3.518550 4.379305 6.626882 3.933269 5.938442 48 H 4.646069 3.475182 4.927566 3.337888 5.216111 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428696 6.389696 0.000000 9 N 9.081760 11.159649 7.616889 0.000000 10 C 1.321598 1.358164 5.709066 9.847574 0.000000 11 C 2.203397 1.322046 5.621585 11.239045 2.086615 12 C 2.430501 3.595007 3.343636 9.958967 3.466766 13 C 3.268428 4.342378 2.936233 9.932565 4.233654 14 C 4.599308 5.839094 2.466973 10.019207 5.691046 15 C 5.704434 6.833320 3.156326 10.327280 6.707231 16 C 4.710492 6.397728 1.304289 8.879951 5.968051 17 C 5.996165 8.001312 2.305012 7.760184 7.316631 18 C 5.206897 7.320642 1.376171 6.856120 6.511110 19 C 8.152283 10.289658 6.471215 1.163350 9.004991 20 C 5.574384 7.804142 2.454857 5.389467 6.796870 21 C 6.461377 8.718357 3.724408 4.831537 7.647362 22 C 7.174245 9.428707 4.867729 3.509044 8.249741 23 C 7.105884 9.309542 5.075062 2.592283 8.080183 24 C 6.307400 8.456590 4.238823 3.509302 7.276024 25 C 5.491270 7.665175 2.858263 4.832204 6.594132 26 C 3.957167 4.230301 4.394356 11.253169 4.541213 27 C 4.285896 4.257643 5.157055 11.402367 4.592324 28 C 5.350002 4.781128 6.511977 12.711323 5.402285 29 C 6.050649 5.253943 7.185976 13.809647 6.094354 30 C 5.822827 5.227389 6.663073 13.695298 6.055127 31 C 4.845979 4.735295 5.331353 12.482857 5.328945 32 H 2.100625 2.150666 6.334755 9.547860 1.081667 33 H 3.230929 2.150416 6.103829 12.181907 3.146738 34 H 3.243117 4.991789 1.871850 8.084174 4.357743 35 H 5.084459 6.085136 3.317763 10.924885 6.118959 36 H 6.860094 8.892987 3.349006 7.722099 8.169913 37 H 6.823498 9.041539 4.066001 5.637485 8.039299 38 H 7.994589 10.235016 5.828119 3.490094 9.041256 39 H 6.580006 8.606362 4.881070 3.490951 7.420916 40 H 5.109790 7.162066 2.511455 5.648263 6.180137 41 H 4.072164 4.329045 4.902319 10.586731 4.387517 42 H 6.987791 5.959467 8.262294 14.807519 6.901776 43 H 6.627944 5.917266 7.425745 14.614049 6.839204 44 H 3.262681 3.967533 4.052626 10.891566 4.125050 45 H 2.527361 4.201095 2.745523 9.134492 3.762623 46 H 5.591146 6.853135 2.959125 9.580186 6.575816 47 H 6.617722 7.836889 3.472847 10.541527 7.685004 48 H 6.028951 6.810023 4.157514 11.270935 6.880136 11 12 13 14 15 11 C 0.000000 12 C 2.515770 0.000000 13 C 3.324623 1.554222 0.000000 14 C 4.741729 2.544916 1.562861 0.000000 15 C 5.811140 3.913760 2.553551 1.532996 0.000000 16 C 5.413855 2.953155 2.505732 1.501884 2.481028 17 C 7.162727 4.732634 4.781301 3.914689 4.691841 18 C 6.619513 4.331704 4.226563 3.661955 4.345264 19 C 10.280837 8.883314 8.850637 8.888963 9.227985 20 C 7.321072 5.299349 5.225549 4.916097 5.463664 21 C 8.295330 6.323306 6.462095 6.129646 6.763730 22 C 9.166618 7.399327 7.522788 7.323874 7.871944 23 C 9.169396 7.597784 7.555065 7.514598 7.902858 24 C 8.298005 6.772616 6.532885 6.569563 6.831066 25 C 7.331718 5.582487 5.284253 5.209775 5.523468 26 C 3.187085 2.502825 1.520208 2.534757 3.001391 27 C 3.557524 3.558761 2.529381 3.631773 3.688131 28 C 4.185419 4.691575 3.804258 4.784196 4.697683 29 C 4.494109 5.048805 4.347020 5.135732 5.138169 30 C 4.200484 4.366725 3.844402 4.425720 4.666246 31 C 3.551850 3.092125 2.557077 3.118735 3.625089 32 H 3.131246 4.454039 5.157533 6.595833 7.552590 33 H 1.080664 2.847595 3.526541 4.801367 5.821348 34 H 4.364774 2.663514 1.921355 2.472137 3.048940 35 H 4.863015 2.745064 2.170144 1.093044 2.158205 36 H 8.081080 5.685929 5.840123 4.953268 5.697658 37 H 8.534795 6.468544 6.753648 6.299213 7.052480 38 H 9.998029 8.253983 8.482701 8.257836 8.857736 39 H 8.554735 7.242260 6.880390 7.045077 7.164530 40 H 6.798259 5.117244 4.578751 4.582196 4.735967 41 H 3.863790 3.802590 2.722957 3.875166 3.838183 42 H 5.318111 6.093951 5.431341 6.189491 6.109503 43 H 4.863848 5.049454 4.694524 5.099559 5.379639 44 H 2.727856 1.090508 2.193505 2.811130 4.225802 45 H 3.309891 1.091115 2.181703 2.753222 4.188196 46 H 5.988432 4.210901 2.772398 2.166508 1.092399 47 H 6.772870 4.711506 3.507575 2.172276 1.092945 48 H 5.768975 4.233586 2.815853 2.172032 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726415 6.610153 5.692775 0.000000 20 C 3.590448 2.535615 1.466760 4.226117 0.000000 21 C 4.716927 3.032163 2.500745 3.716797 1.403202 22 C 5.971899 4.410160 3.771767 2.451250 2.424116 23 C 6.314501 5.205639 4.263852 1.428933 2.797185 24 C 5.532191 4.942877 3.760028 2.451194 2.424733 25 C 4.148585 3.760435 2.481918 3.717147 1.402993 26 C 3.850545 6.217395 5.715597 10.202029 6.705087 27 C 4.868775 7.214292 6.515891 10.419001 7.308426 28 C 6.129093 8.515550 7.875194 11.751051 8.693009 29 C 6.577135 8.977061 8.523961 12.809236 9.494923 30 C 5.864794 8.201908 7.933824 12.641617 9.044844 31 C 4.514015 6.830177 6.574584 11.406405 7.713088 32 H 6.758736 7.926914 7.031347 8.801021 7.105773 33 H 5.676861 7.564036 7.156358 11.193170 8.008742 34 H 2.412583 4.131549 3.108343 7.020820 3.706415 35 H 2.121051 4.272452 4.332267 9.781109 5.694181 36 H 3.491443 1.081058 2.215521 6.611643 2.942262 37 H 4.824475 2.746886 2.727972 4.584403 2.163214 38 H 6.862374 5.077629 4.648240 2.673126 3.409001 39 H 6.175217 5.882380 4.631248 2.673439 3.409764 40 H 3.766964 4.026876 2.681386 4.593311 2.152999 41 H 4.889193 7.110241 6.236235 9.646776 6.839681 42 H 7.644927 10.048580 9.603925 13.824355 10.567537 43 H 6.510094 8.765733 8.639059 13.542075 9.826074 44 H 3.359268 5.080046 4.953173 9.799762 6.063407 45 H 2.559123 3.872550 3.486212 8.044690 4.415628 46 H 2.756283 4.797756 4.168790 8.517900 5.050189 47 H 2.702931 4.532670 4.420978 9.432966 5.596820 48 H 3.435155 5.726841 5.396879 10.189243 6.502772 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411227 1.403059 0.000000 24 C 2.793545 2.431379 1.402168 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967968 8.999633 8.949171 7.849391 6.649535 27 C 8.626937 9.520534 9.268548 8.057355 6.989109 28 C 10.013234 10.904835 10.627419 9.395438 8.354289 29 C 10.780178 11.772916 11.622205 10.444004 9.319462 30 C 10.267454 11.363556 11.376839 10.291311 9.073645 31 C 8.911892 10.034645 10.110747 9.076584 7.823977 32 H 7.865432 8.297476 8.021047 7.270908 6.783155 33 H 9.012752 9.970618 10.030415 9.139895 8.091207 34 H 5.029797 5.920519 5.767945 4.661181 3.470795 35 H 6.797955 8.064099 8.383657 7.524503 6.151330 36 H 2.940047 4.261539 5.278859 5.290426 4.290533 37 H 1.085433 2.135516 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144950 1.084695 41 H 8.174240 8.951507 8.567808 7.305556 6.341035 42 H 11.858743 12.839020 12.658804 11.460791 10.359805 43 H 11.003312 12.152293 12.248382 11.207904 9.956668 44 H 7.008968 8.164307 8.484991 7.726784 6.498043 45 H 5.334368 6.431901 6.740063 6.042510 4.861868 46 H 6.414694 7.393625 7.255636 6.089186 4.861864 47 H 6.811109 7.960428 8.092333 7.110059 5.798239 48 H 7.818068 8.910432 8.888888 7.764416 6.488259 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789203 2.385327 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507259 5.412164 6.187465 6.972768 7.047310 33 H 3.029419 3.508817 3.876263 3.858913 3.416964 34 H 3.192586 3.612347 4.998955 5.878806 5.632094 35 H 2.761869 4.048085 5.009129 5.062328 4.101987 36 H 7.271814 8.289960 9.586953 10.019030 9.199576 37 H 8.272349 9.073366 10.446751 11.099617 10.461934 38 H 9.975248 10.539574 11.924864 12.764225 12.310570 39 H 8.075261 8.096827 9.378978 10.520025 10.510162 40 H 5.840305 6.067390 7.410413 8.422137 8.265144 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383488 2.165421 1.084906 44 H 2.739433 3.977597 4.907968 4.960376 4.030951 45 H 3.453173 4.465092 5.683939 6.108618 5.413812 46 H 3.330034 3.685495 4.786084 5.491237 5.257725 47 H 4.009207 4.748961 5.679617 6.002470 5.433548 48 H 2.665092 3.207632 3.966949 4.283537 3.885936 31 32 33 34 35 31 C 0.000000 32 H 6.363690 0.000000 33 H 2.966028 4.162851 0.000000 34 H 4.428286 4.985641 4.936331 0.000000 35 H 2.822198 7.099959 4.713771 3.478328 0.000000 36 H 7.829356 8.732015 8.488212 5.171440 5.219359 37 H 9.082481 8.325787 9.186831 5.558674 6.815437 38 H 10.966868 9.046366 10.806813 6.942777 8.936762 39 H 9.374295 7.324041 9.421204 4.961542 8.060671 40 H 7.073784 6.435866 7.515868 2.703062 5.604246 41 H 3.371248 5.057558 4.094101 3.176225 4.531430 42 H 3.392062 7.729856 4.620961 6.934220 6.071514 43 H 2.137773 7.851755 3.940311 6.552803 4.572826 44 H 2.797363 5.163325 2.684239 3.641853 2.564907 45 H 4.096422 4.613602 3.793021 2.552824 3.055647 46 H 4.260104 7.310221 6.158676 2.615569 3.063796 47 H 4.433335 8.529888 6.745868 3.862378 2.517328 48 H 3.079620 7.764980 5.621539 3.717255 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324858 0.000000 38 H 4.726967 2.462526 0.000000 39 H 6.304202 4.963924 4.307898 0.000000 40 H 4.757352 4.302271 4.962781 2.477742 0.000000 41 H 8.185445 8.731978 9.991560 7.243212 5.377452 42 H 11.087163 12.184140 13.834812 11.494579 9.442855 43 H 9.714940 11.114590 13.068604 11.478527 9.188246 44 H 5.965954 7.011554 8.965262 8.253418 6.074703 45 H 4.771306 5.428298 7.243949 6.627399 4.575238 46 H 5.813994 6.860851 8.424722 6.308638 3.967727 47 H 5.432696 7.011851 8.900477 7.515341 5.116988 48 H 6.732081 8.111635 9.907423 8.018030 5.634594 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465625 5.956991 4.509849 0.000000 45 H 4.539649 7.164245 6.067678 1.773165 0.000000 46 H 3.523846 6.455151 6.092755 4.758788 4.400554 47 H 4.916984 6.925716 6.014406 4.911371 4.844932 48 H 3.563094 5.188421 4.586176 4.420196 4.745675 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327058 0.0737500 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8660747230 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8116682242 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= 0.000028 0.000003 -0.000007 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 4.44D-15 for 731. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 2360 2253. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 731. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 2836 2429. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000196 -0.000002969 -0.000001915 2 9 -0.000000448 -0.000001632 -0.000000729 3 9 0.000001999 0.000002643 0.000001364 4 8 0.000000631 0.000000541 0.000000784 5 7 -0.000001881 0.000000280 0.000000866 6 7 -0.000002557 0.000001726 0.000001438 7 7 -0.000002698 0.000002146 0.000002053 8 7 0.000000616 -0.000000869 -0.000000635 9 7 0.000000189 0.000001960 0.000001283 10 6 -0.000002655 0.000002289 0.000001676 11 6 -0.000002317 0.000001330 0.000001123 12 6 -0.000001430 -0.000000255 0.000000006 13 6 0.000000081 -0.000000297 -0.000000090 14 6 0.000000800 -0.000001266 -0.000001006 15 6 0.000002314 -0.000001292 -0.000001286 16 6 0.000000379 -0.000001486 -0.000001031 17 6 -0.000000281 -0.000002599 -0.000001452 18 6 -0.000000066 -0.000001377 -0.000001008 19 6 0.000000007 0.000001405 0.000000830 20 6 0.000000025 -0.000000684 -0.000000494 21 6 -0.000000670 -0.000001113 -0.000000415 22 6 -0.000000876 -0.000000280 -0.000000081 23 6 0.000000238 0.000000653 0.000000350 24 6 0.000000847 0.000001089 0.000000536 25 6 0.000000791 0.000000445 0.000000129 26 6 0.000000353 0.000000239 -0.000000114 27 6 0.000001110 0.000001300 0.000000595 28 6 0.000001735 0.000001525 0.000000564 29 6 0.000001030 0.000000878 0.000000403 30 6 0.000000370 -0.000000192 -0.000000223 31 6 0.000000254 -0.000000634 -0.000000365 32 1 -0.000003057 0.000003028 0.000002492 33 1 -0.000002341 0.000000689 0.000000798 34 1 0.000000474 0.000000601 0.000000034 35 1 0.000000375 -0.000001934 -0.000001349 36 1 -0.000000763 -0.000003128 -0.000001906 37 1 -0.000001295 -0.000001911 -0.000000971 38 1 -0.000001242 -0.000000691 -0.000000209 39 1 0.000001379 0.000001945 0.000000966 40 1 0.000001344 0.000000693 0.000000230 41 1 0.000001444 0.000001872 0.000000872 42 1 0.000001384 0.000001149 0.000000438 43 1 0.000000184 -0.000000818 -0.000000553 44 1 -0.000001866 -0.000000992 -0.000000328 45 1 -0.000001725 -0.000000738 -0.000000155 46 1 0.000002688 -0.000000419 -0.000000757 47 1 0.000002733 -0.000001893 -0.000001696 48 1 0.000002588 -0.000000960 -0.000001064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003128 RMS 0.000001349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000620 RMS 0.000000091 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= 1.27D-11 DEPred=-2.19D-11 R=-5.82D-01 Trust test=-5.82D-01 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-1.01851281D-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= 2.39759565D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002992 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 -0.00000 0.00000 -0.00000 -0.00000 3.27922 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R4 2.54429 -0.00000 0.00000 -0.00000 -0.00000 2.54428 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.84976 -0.00000 0.00000 -0.00000 -0.00000 1.84976 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54119 0.00000 0.00000 0.00000 0.00000 2.54119 R9 2.72580 0.00000 0.00000 0.00000 0.00000 2.72580 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49830 0.00000 0.00000 0.00000 0.00000 2.49830 R13 2.46475 0.00000 0.00000 0.00000 0.00000 2.46475 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 -0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06076 0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 -0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70029 -0.00000 0.00000 -0.00000 -0.00000 2.70029 R33 2.65167 0.00000 0.00000 0.00000 0.00000 2.65167 R34 2.65127 0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65140 0.00000 0.00000 0.00000 0.00000 2.65140 R38 2.05055 0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64971 0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 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 1.56443 -0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85047 -0.00000 0.00000 -0.00000 -0.00000 1.85047 A3 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11244 -0.00000 0.00000 -0.00000 -0.00000 2.11243 A5 2.25108 0.00000 0.00000 0.00000 0.00000 2.25108 A6 1.78642 0.00000 0.00000 0.00000 0.00000 1.78642 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96125 -0.00000 0.00000 -0.00000 -0.00000 1.96125 A9 2.01067 0.00000 0.00000 -0.00000 -0.00000 2.01067 A10 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A11 2.15103 0.00000 0.00000 0.00000 0.00000 2.15103 A12 1.92756 -0.00000 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 1.94258 0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90267 -0.00000 0.00000 0.00000 0.00000 1.90267 A17 1.86640 -0.00000 0.00000 -0.00000 -0.00000 1.86640 A18 1.93474 -0.00000 0.00000 0.00000 0.00000 1.93475 A19 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91787 A20 1.89779 0.00000 0.00000 0.00000 0.00000 1.89779 A21 1.91674 -0.00000 0.00000 -0.00000 -0.00000 1.91674 A22 1.93029 -0.00000 0.00000 0.00000 0.00000 1.93029 A23 1.87349 0.00000 0.00000 0.00000 0.00000 1.87349 A24 1.91044 0.00000 0.00000 -0.00000 -0.00000 1.91044 A25 1.90219 -0.00000 0.00000 0.00000 0.00000 1.90219 A26 1.93024 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A27 1.93973 0.00000 0.00000 0.00000 0.00000 1.93973 A28 1.91418 -0.00000 0.00000 -0.00000 -0.00000 1.91418 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91405 0.00000 0.00000 0.00000 0.00000 1.91405 A31 1.90935 -0.00000 0.00000 0.00000 0.00000 1.90935 A32 1.89582 0.00000 0.00000 -0.00000 -0.00000 1.89582 A33 1.92139 0.00000 0.00000 -0.00000 -0.00000 1.92139 A34 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A35 1.92829 0.00000 0.00000 -0.00000 -0.00000 1.92829 A36 1.89764 0.00000 0.00000 0.00000 0.00000 1.89764 A37 1.89452 0.00000 0.00000 0.00000 0.00000 1.89452 A38 1.89240 0.00000 0.00000 0.00000 0.00000 1.89240 A39 1.98203 0.00000 0.00000 0.00000 0.00000 1.98203 A40 2.15582 -0.00000 0.00000 -0.00000 -0.00000 2.15581 A41 2.14534 -0.00000 0.00000 0.00000 0.00000 2.14534 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10815 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A44 2.24822 0.00000 0.00000 0.00000 0.00000 2.24822 A45 1.99045 0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08372 0.00000 0.00000 0.00000 0.00000 2.08372 A47 2.20895 -0.00000 0.00000 -0.00000 -0.00000 2.20894 A48 2.11562 -0.00000 0.00000 -0.00000 -0.00000 2.11562 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07813 -0.00000 0.00000 -0.00000 -0.00000 2.07813 A51 2.10696 0.00000 0.00000 0.00000 0.00000 2.10696 A52 2.09791 0.00000 0.00000 0.00000 0.00000 2.09791 A53 2.07814 -0.00000 0.00000 -0.00000 -0.00000 2.07814 A54 2.08860 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A55 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A56 2.09302 0.00000 0.00000 -0.00000 -0.00000 2.09302 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09348 0.00000 0.00000 0.00000 0.00000 2.09348 A59 2.09722 0.00000 0.00000 -0.00000 -0.00000 2.09722 A60 2.08824 -0.00000 0.00000 -0.00000 -0.00000 2.08824 A61 2.09302 0.00000 0.00000 0.00000 0.00000 2.09302 A62 2.10192 -0.00000 0.00000 -0.00000 -0.00000 2.10192 A63 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A64 2.08254 0.00000 0.00000 0.00000 0.00000 2.08254 A65 2.09345 -0.00000 0.00000 -0.00000 -0.00000 2.09345 A66 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A67 2.13671 -0.00000 0.00000 -0.00000 -0.00000 2.13671 A68 2.04572 0.00000 0.00000 0.00000 0.00000 2.04572 A69 2.09382 -0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08747 0.00000 0.00000 0.00000 0.00000 2.08747 A71 2.10189 -0.00000 0.00000 -0.00000 -0.00000 2.10189 A72 2.07048 0.00000 0.00000 0.00000 0.00000 2.07048 A73 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A74 2.13573 -0.00000 0.00000 -0.00000 -0.00000 2.13573 A75 2.06327 0.00000 0.00000 0.00000 0.00000 2.06327 A76 2.10042 -0.00000 0.00000 -0.00000 -0.00000 2.10042 A77 2.11950 0.00000 0.00000 -0.00000 -0.00000 2.11950 A78 2.08233 -0.00000 0.00000 -0.00000 -0.00000 2.08233 A79 2.11930 0.00000 0.00000 -0.00000 -0.00000 2.11929 A80 2.08156 0.00000 0.00000 0.00000 0.00000 2.08156 A81 2.08326 -0.00000 0.00000 -0.00000 -0.00000 2.08326 A82 2.05437 0.00000 0.00000 0.00000 0.00000 2.05437 A83 2.14550 0.00000 0.00000 0.00000 0.00000 2.14550 A84 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14206 -0.00000 0.00000 -0.00000 -0.00000 3.14206 D1 0.00074 -0.00000 0.00000 -0.00000 -0.00000 0.00074 D2 3.14060 -0.00000 0.00000 -0.00001 -0.00001 3.14059 D3 0.00746 0.00000 0.00000 0.00000 0.00000 0.00746 D4 -3.10984 0.00000 0.00000 -0.00000 -0.00000 -3.10984 D5 1.28385 -0.00000 0.00000 -0.00000 -0.00000 1.28385 D6 -0.82652 -0.00000 0.00000 0.00000 0.00000 -0.82652 D7 -2.93370 0.00000 0.00000 0.00000 0.00000 -2.93370 D8 0.00848 -0.00000 0.00000 -0.00000 -0.00000 0.00847 D9 3.06138 -0.00000 0.00000 0.00000 0.00000 3.06138 D10 -0.01004 0.00000 0.00000 0.00000 0.00000 -0.01004 D11 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D12 -3.05384 0.00000 0.00000 -0.00000 -0.00000 -3.05385 D13 0.09595 -0.00000 0.00000 -0.00001 -0.00001 0.09595 D14 -1.55450 -0.00000 0.00000 -0.00003 -0.00003 -1.55453 D15 2.58924 -0.00000 0.00000 -0.00003 -0.00003 2.58921 D16 0.54035 -0.00000 0.00000 -0.00003 -0.00003 0.54031 D17 1.47965 -0.00000 0.00000 -0.00002 -0.00002 1.47963 D18 -0.65979 -0.00000 0.00000 -0.00003 -0.00003 -0.65982 D19 -2.70869 -0.00000 0.00000 -0.00003 -0.00003 -2.70871 D20 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00449 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D23 -3.13479 0.00000 0.00000 0.00000 0.00000 -3.13479 D24 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00667 D25 3.13966 0.00000 0.00000 0.00000 0.00000 3.13966 D26 -0.00881 0.00000 0.00000 0.00000 0.00000 -0.00881 D27 3.13451 0.00000 0.00000 0.00001 0.00001 3.13451 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13811 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0.00000 -0.00000 -0.00000 0.00010 D121 3.13079 -0.00000 0.00000 0.00000 0.00000 3.13079 D122 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000182 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.317780D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995440 7.984302 6.706312 2 9 0 -2.014304 10.796742 2.824215 3 9 0 2.463716 9.476346 0.054259 4 8 0 1.049215 8.394200 4.507365 5 7 0 1.083041 11.160031 5.095516 6 7 0 2.108683 10.875574 5.924576 7 7 0 2.700886 12.490024 4.453947 8 7 0 -0.529428 7.361503 6.476602 9 7 0 3.814988 4.264237 11.912595 10 6 0 3.051103 11.699977 5.501698 11 6 0 1.454095 12.114979 4.224474 12 6 0 -0.144469 10.404113 5.144602 13 6 0 -0.084090 9.167665 4.204837 14 6 0 -1.387653 8.322022 4.372602 15 6 0 -1.376627 7.099756 3.447386 16 6 0 -1.519680 7.874242 5.800089 17 6 0 -2.201413 7.296722 8.061957 18 6 0 -0.888166 7.035724 7.764632 19 6 0 3.016089 4.736460 11.211061 20 6 0 0.111765 6.450628 8.664181 21 6 0 -0.089864 6.417288 10.052421 22 6 0 0.857261 5.852835 10.892009 23 6 0 2.034531 5.316025 10.349379 24 6 0 2.251863 5.351056 8.964600 25 6 0 1.295159 5.914818 8.134203 26 6 0 0.062854 9.644521 2.768854 27 6 0 1.203640 9.323506 2.033377 28 6 0 1.350555 9.800486 0.738756 29 6 0 0.394162 10.599680 0.128419 30 6 0 -0.749356 10.926287 0.851617 31 6 0 -0.894022 10.448223 2.145028 32 1 0 4.024357 11.736121 5.972308 33 1 0 0.792829 12.501721 3.462245 34 1 0 0.850015 7.941971 5.352324 35 1 0 -2.242498 8.956747 4.125401 36 1 0 -2.739547 7.104415 8.979626 37 1 0 -0.985693 6.851836 10.484652 38 1 0 0.697471 5.832383 11.965092 39 1 0 3.163837 4.934680 8.549076 40 1 0 1.454579 5.937082 7.061519 41 1 0 1.972599 8.706125 2.481027 42 1 0 0.543366 10.955651 -0.885238 43 1 0 -1.529834 11.547840 0.425535 44 1 0 -0.974921 11.057099 4.874111 45 1 0 -0.276435 10.078956 6.177747 46 1 0 -0.498370 6.482905 3.651088 47 1 0 -2.273729 6.494761 3.601390 48 1 0 -1.346474 7.412749 2.400483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893171 0.000000 3 F 8.733751 5.428514 0.000000 4 O 4.621972 4.241503 4.796041 0.000000 5 N 5.414233 3.858022 5.491388 2.827877 0.000000 6 N 5.917992 5.159212 6.045205 3.047650 1.349147 7 N 7.604131 5.268420 5.338142 4.416633 2.190415 8 N 2.553793 5.229307 7.394456 2.726990 4.351582 9 N 9.344848 12.619545 13.023523 8.918718 10.074129 10 C 7.198473 5.800267 5.913049 3.990540 2.080815 11 C 6.558992 3.965887 5.037104 3.753418 1.344738 12 C 4.052463 3.005767 5.794391 2.422953 1.442429 13 C 4.016675 2.878495 4.879950 1.405045 2.474880 14 C 2.853986 2.985705 5.900305 2.441658 3.831609 15 C 3.744806 3.802982 5.648870 2.946837 5.025150 16 C 1.735287 4.200176 7.172778 2.922450 4.250528 17 C 1.714940 6.302309 9.520370 4.940261 5.874740 18 C 2.541740 6.310401 8.754520 4.026003 5.293368 19 C 8.184114 11.505262 12.134491 7.885886 9.077380 20 C 3.979965 7.583803 9.424299 4.683526 5.988090 21 C 4.700462 8.667759 10.762986 5.996110 6.959901 22 C 6.075073 9.888246 11.539817 6.874524 7.862356 23 C 6.759603 10.151818 11.112245 6.676462 7.915858 24 C 6.290313 9.249865 9.821257 5.529380 7.076733 25 C 4.973014 7.936101 8.907049 4.400203 6.065548 26 C 5.254813 2.375975 3.627872 2.357675 2.958194 27 C 6.423555 3.626432 2.351183 2.647276 3.572684 28 C 7.602494 4.082149 1.346378 4.033715 4.571792 29 C 7.848457 3.620339 2.355936 4.946554 5.045850 30 C 6.926588 2.346917 3.614131 4.796959 4.628499 31 C 5.593941 1.355652 4.073115 3.684537 3.622268 32 H 7.993275 6.874470 6.524223 4.708074 3.122816 33 H 6.729192 3.345748 4.853775 4.246143 2.133525 34 H 4.077082 4.769211 5.746984 0.978850 3.236689 35 H 2.858963 2.265114 6.244409 3.361209 4.105459 36 H 2.451049 7.214454 10.600103 6.001616 6.793122 37 H 4.426897 8.677708 11.295114 6.499824 7.202985 38 H 6.776659 10.749614 12.580383 7.893309 8.701928 39 H 7.115663 9.692830 9.658097 5.724975 7.416993 40 H 4.911206 7.321488 7.914951 3.567276 5.593068 41 H 6.561667 4.514848 2.592999 2.248550 3.694391 42 H 8.887277 4.508544 2.599758 5.991417 6.008531 43 H 7.368512 2.559790 4.514131 5.766999 5.365282 44 H 4.108715 2.313045 6.128131 3.364916 2.072396 45 H 3.472743 3.844682 6.735628 2.717706 2.046491 46 H 4.221842 4.646607 5.538215 2.604089 5.144195 47 H 3.518543 4.379309 6.626868 3.933271 5.938440 48 H 4.646065 3.475191 4.927551 3.337892 5.216117 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428663 6.389663 0.000000 9 N 9.081719 11.159580 7.616891 0.000000 10 C 1.321598 1.358164 5.709028 9.847505 0.000000 11 C 2.203397 1.322046 5.621564 11.239002 2.086615 12 C 2.430500 3.595007 3.343634 9.958971 3.466765 13 C 3.268441 4.342375 2.936232 9.932569 4.233661 14 C 4.599306 5.839093 2.466974 10.019210 5.691045 15 C 5.704441 6.833320 3.156328 10.327284 6.707236 16 C 4.710468 6.397712 1.304290 8.879953 5.968027 17 C 5.996125 8.001292 2.305012 7.760184 7.316592 18 C 5.206857 7.320609 1.376171 6.856121 6.511065 19 C 8.152241 10.289593 6.471216 1.163350 9.004923 20 C 5.574340 7.804097 2.454857 5.389468 6.796814 21 C 6.461349 8.718333 3.724411 4.831537 7.647324 22 C 7.174215 9.428674 4.867731 3.509043 8.249695 23 C 7.105840 9.309480 5.075063 2.592283 8.080116 24 C 6.307341 8.456506 4.238822 3.509303 7.275938 25 C 5.491209 7.665096 2.858261 4.832204 6.594050 26 C 3.957207 4.230324 4.394356 11.253176 4.541252 27 C 4.285959 4.257669 5.157057 11.402381 4.592384 28 C 5.350074 4.781176 6.511978 12.711340 5.402364 29 C 6.050713 5.254005 7.185975 13.809660 6.094433 30 C 5.822875 5.227449 6.663071 13.695305 6.055191 31 C 4.846013 4.735337 5.331351 12.482861 5.328989 32 H 2.100625 2.150666 6.334710 9.547769 1.081667 33 H 3.230928 2.150416 6.103814 12.181872 3.146738 34 H 3.243106 4.991752 1.871847 8.084179 4.357718 35 H 5.084457 6.085149 3.317764 10.924888 6.118964 36 H 6.860052 8.892968 3.349007 7.722101 8.169872 37 H 6.823484 9.041540 4.066006 5.637484 8.039281 38 H 7.994568 10.234997 5.828122 3.490093 9.041222 39 H 6.579937 8.606256 4.881068 3.490952 7.420813 40 H 5.109716 7.161967 2.511451 5.648263 6.180040 41 H 4.072229 4.329054 4.902323 10.586748 4.387570 42 H 6.987860 5.959537 8.262293 14.807534 6.901863 43 H 6.627986 5.917331 7.425742 14.614053 6.839267 44 H 3.262674 3.967540 4.052637 10.891577 4.125049 45 H 2.527348 4.201093 2.745518 9.134505 3.762614 46 H 5.591155 6.853124 2.959127 9.580191 6.575816 47 H 6.617722 7.836889 3.472848 10.541529 7.685004 48 H 6.028971 6.810034 4.157516 11.270940 6.880156 11 12 13 14 15 11 C 0.000000 12 C 2.515771 0.000000 13 C 3.324615 1.554222 0.000000 14 C 4.741729 2.544915 1.562860 0.000000 15 C 5.811137 3.913761 2.553552 1.532997 0.000000 16 C 5.413848 2.953153 2.505731 1.501884 2.481028 17 C 7.162724 4.732638 4.781303 3.914689 4.691837 18 C 6.619497 4.331707 4.226564 3.661955 4.345263 19 C 10.280796 8.883318 8.850641 8.888966 9.227988 20 C 7.321047 5.299353 5.225552 4.916098 5.463664 21 C 8.295328 6.323326 6.462108 6.129650 6.763728 22 C 9.166607 7.399344 7.522799 7.323878 7.871943 23 C 9.169359 7.597788 7.555069 7.514600 7.902860 24 C 8.297945 6.772605 6.532880 6.569563 6.831072 25 C 7.331660 5.582474 5.284246 5.209774 5.523475 26 C 3.187090 2.502826 1.520208 2.534755 3.001389 27 C 3.557522 3.558768 2.529383 3.631768 3.688124 28 C 4.185430 4.691581 3.804259 4.784190 4.697674 29 C 4.494136 5.048808 4.347020 5.135726 5.138161 30 C 4.200518 4.366723 3.844401 4.425716 4.666243 31 C 3.551876 3.092121 2.557075 3.118732 3.625089 32 H 3.131246 4.454038 5.157543 6.595830 7.552598 33 H 1.080664 2.847597 3.526523 4.801368 5.821339 34 H 4.364740 2.663510 1.921354 2.472135 3.048942 35 H 4.863028 2.745062 2.170143 1.093044 2.158205 36 H 8.081080 5.685934 5.840125 4.953267 5.697653 37 H 8.534815 6.468576 6.753668 6.299220 7.052475 38 H 9.998032 8.254009 8.482717 8.257841 8.857732 39 H 8.554654 7.242239 6.880378 7.045075 7.164538 40 H 6.798179 5.117215 4.578733 4.582193 4.735979 41 H 3.863773 3.802600 2.722960 3.875162 3.838174 42 H 5.318141 6.093954 5.431341 6.189485 6.109495 43 H 4.863890 5.049450 4.694523 5.099555 5.379638 44 H 2.727867 1.090508 2.193506 2.811140 4.225810 45 H 3.309894 1.091115 2.181701 2.753211 4.188188 46 H 5.988418 4.210903 2.772400 2.166508 1.092399 47 H 6.772869 4.711506 3.507575 2.172276 1.092945 48 H 5.768977 4.233587 2.815855 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726416 6.610153 5.692775 0.000000 20 C 3.590448 2.535614 1.466761 4.226117 0.000000 21 C 4.716929 3.032159 2.500745 3.716796 1.403202 22 C 5.971900 4.410158 3.771767 2.451250 2.424116 23 C 6.314502 5.205639 4.263852 1.428933 2.797185 24 C 5.532192 4.942879 3.760028 2.451195 2.424734 25 C 4.148585 3.760438 2.481919 3.717147 1.402993 26 C 3.850543 6.217396 5.715598 10.202035 6.705090 27 C 4.868773 7.214293 6.515895 10.419014 7.308432 28 C 6.129091 8.515550 7.875196 11.751065 8.693015 29 C 6.577130 8.977058 8.523960 12.809247 9.494926 30 C 5.864789 8.201904 7.933822 12.641623 9.044845 31 C 4.514011 6.830174 6.574582 11.406408 7.713088 32 H 6.758706 7.926860 7.031290 8.800932 7.105702 33 H 5.676863 7.564050 7.156354 11.193137 8.008727 34 H 2.412579 4.131547 3.108342 7.020825 3.706416 35 H 2.121051 4.272452 4.332268 9.781111 5.694182 36 H 3.491442 1.081058 2.215522 6.611645 2.942264 37 H 4.824479 2.746880 2.727973 4.584403 2.163215 38 H 6.862377 5.077625 4.648240 2.673125 3.409001 39 H 6.175216 5.882384 4.631249 2.673440 3.409764 40 H 3.766964 4.026882 2.681387 4.593311 2.152999 41 H 4.889193 7.110245 6.236241 9.646792 6.839690 42 H 7.644922 10.048576 9.603924 13.824368 10.567541 43 H 6.510089 8.765727 8.639056 13.542079 9.826073 44 H 3.359282 5.080067 4.953190 9.799774 6.063422 45 H 2.559110 3.872546 3.486212 8.044702 4.415633 46 H 2.756284 4.797752 4.168789 8.517904 5.050189 47 H 2.702931 4.532663 4.420974 9.432968 5.596819 48 H 3.435156 5.726838 5.396878 10.189248 6.502773 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411228 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967980 8.999645 8.949176 7.849387 6.649529 27 C 8.626954 9.520552 9.268558 8.057356 6.989107 28 C 10.013251 10.904854 10.627431 9.395440 8.354288 29 C 10.780190 11.772930 11.622214 10.444004 9.319459 30 C 10.267463 11.363565 11.376843 10.291308 9.073639 31 C 8.911900 10.034653 10.110749 9.076578 7.823969 32 H 7.865375 8.297410 8.020960 7.270805 6.783058 33 H 9.012763 9.970619 10.030387 9.139841 8.091157 34 H 5.029806 5.920529 5.767949 4.661176 3.470786 35 H 6.797959 8.064103 8.383658 7.524502 6.151328 36 H 2.940042 4.261536 5.278861 5.290432 4.290539 37 H 1.085433 2.135515 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144949 1.084694 41 H 8.174261 8.951529 8.567822 7.305559 6.341035 42 H 11.858757 12.839035 12.658814 11.460792 10.359803 43 H 11.003319 12.152300 12.248384 11.207899 9.956661 44 H 7.008999 8.164334 8.485004 7.726782 6.498039 45 H 5.334390 6.431923 6.740073 6.042506 4.861859 46 H 6.414691 7.393624 7.255640 6.089194 4.861872 47 H 6.811099 7.960420 8.092334 7.110068 5.798249 48 H 7.818067 8.910432 8.888892 7.764422 6.488264 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396676 2.382780 2.726772 2.397722 1.386502 32 H 5.507305 5.412239 6.187565 6.972865 7.047385 33 H 3.029397 3.508772 3.876225 3.858898 3.416974 34 H 3.192587 3.612353 4.998962 5.878809 5.632095 35 H 2.761865 4.048079 5.009121 5.062319 4.101978 36 H 7.271814 8.289962 9.586953 10.019026 9.199571 37 H 8.272369 9.073389 10.446774 11.099635 10.461949 38 H 9.975265 10.539597 11.924888 12.764244 12.310584 39 H 8.075251 8.096821 9.378975 10.520019 10.510153 40 H 5.840289 6.067376 7.410401 8.422125 8.265131 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383489 2.165420 1.084906 44 H 2.739427 3.977593 4.907961 4.960365 4.030937 45 H 3.453173 4.465102 5.683948 6.108619 5.413806 46 H 3.330034 3.685490 4.786078 5.491233 5.257725 47 H 4.009205 4.748953 5.679606 6.002460 5.433543 48 H 2.665091 3.207622 3.966937 4.283529 3.885934 31 32 33 34 35 31 C 0.000000 32 H 6.363740 0.000000 33 H 2.966038 4.162851 0.000000 34 H 4.428285 4.985619 4.936292 0.000000 35 H 2.822192 7.099961 4.713791 3.478325 0.000000 36 H 7.829352 8.731956 8.488232 5.171439 5.219357 37 H 9.082496 8.325749 9.186868 5.558689 6.815444 38 H 10.966881 9.046311 10.806829 6.942790 8.936767 39 H 9.374284 7.323922 9.421127 4.961532 8.060669 40 H 7.073768 6.435759 7.515795 2.703041 5.604243 41 H 3.371248 5.057630 4.094044 3.176235 4.531426 42 H 3.392061 7.729965 4.620950 6.934225 6.071504 43 H 2.137773 7.851827 3.940338 6.552803 4.572818 44 H 2.797350 5.163321 2.684258 3.641854 2.564917 45 H 4.096412 4.613590 3.793029 2.552825 3.055631 46 H 4.260106 7.310226 6.158653 2.615573 3.063796 47 H 4.433334 8.529888 6.745866 3.862378 2.517328 48 H 3.079622 7.765005 5.621529 3.717258 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324844 0.000000 38 H 4.726961 2.462525 0.000000 39 H 6.304210 4.963924 4.307899 0.000000 40 H 4.757361 4.302272 4.962781 2.477741 0.000000 41 H 8.185450 8.732004 9.991588 7.243208 5.377439 42 H 11.087159 12.184159 13.834832 11.494575 9.442843 43 H 9.714933 11.114603 13.068616 11.478518 9.188233 44 H 5.965976 7.011599 8.965297 8.253405 6.074685 45 H 4.771304 5.428331 7.243979 6.627386 4.575214 46 H 5.813989 6.860846 8.424718 6.308649 3.967742 47 H 5.432687 7.011836 8.900465 7.515356 5.117009 48 H 6.732076 8.111632 9.907422 8.018038 5.634603 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956555 2.523286 0.000000 44 H 4.465625 5.956979 4.509833 0.000000 45 H 4.539665 7.164247 6.067667 1.773165 0.000000 46 H 3.523838 6.455147 6.092756 4.758796 4.400551 47 H 4.916975 6.925706 6.014403 4.911380 4.844920 48 H 3.563082 5.188411 4.586177 4.420201 4.745668 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327057 0.0737501 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8659333121 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8115268785 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= -0.000029 -0.000003 0.000007 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 2028. 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 4.00D-15 for 2028. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 2438 2188. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000238 -0.000003064 -0.000001848 2 9 -0.000000576 -0.000001548 -0.000001133 3 9 0.000002226 0.000002614 0.000001227 4 8 0.000000615 0.000000977 -0.000000075 5 7 -0.000002212 0.000001113 0.000000755 6 7 -0.000001934 0.000001132 0.000001183 7 7 -0.000002950 0.000002192 0.000001721 8 7 0.000000254 -0.000000908 -0.000000653 9 7 0.000000064 0.000001987 0.000001184 10 6 -0.000002782 0.000002307 0.000002223 11 6 -0.000002435 0.000000921 0.000001165 12 6 -0.000001418 -0.000000455 0.000000059 13 6 0.000000182 -0.000000026 -0.000000163 14 6 0.000000713 -0.000001329 -0.000000916 15 6 0.000002278 -0.000000999 -0.000000993 16 6 0.000000357 -0.000001768 -0.000001172 17 6 -0.000000449 -0.000002494 -0.000001662 18 6 0.000000101 -0.000001398 -0.000000766 19 6 0.000000212 0.000001396 0.000000921 20 6 0.000000030 -0.000000668 -0.000000377 21 6 -0.000000720 -0.000001002 -0.000000686 22 6 -0.000000463 -0.000000484 -0.000000164 23 6 -0.000000082 0.000000747 0.000000514 24 6 0.000000749 0.000001100 0.000000568 25 6 0.000000745 0.000000373 0.000000115 26 6 0.000000671 0.000000110 0.000000171 27 6 0.000001231 0.000001214 0.000000594 28 6 0.000001200 0.000001637 0.000000921 29 6 0.000001211 0.000000841 0.000000295 30 6 0.000000534 -0.000000247 -0.000000219 31 6 0.000000071 -0.000000439 -0.000000386 32 1 -0.000002949 0.000003080 0.000002473 33 1 -0.000002252 0.000000696 0.000000906 34 1 0.000000630 0.000000304 0.000000345 35 1 0.000000332 -0.000002041 -0.000001302 36 1 -0.000000631 -0.000003159 -0.000001848 37 1 -0.000001299 -0.000001857 -0.000000964 38 1 -0.000001221 -0.000000670 -0.000000216 39 1 0.000001374 0.000001918 0.000001002 40 1 0.000001315 0.000000722 0.000000194 41 1 0.000001469 0.000001811 0.000000957 42 1 0.000001347 0.000001133 0.000000529 43 1 0.000000125 -0.000000816 -0.000000543 44 1 -0.000001794 -0.000001056 -0.000000310 45 1 -0.000001689 -0.000000514 -0.000000032 46 1 0.000002732 -0.000000445 -0.000000764 47 1 0.000002720 -0.000001970 -0.000001741 48 1 0.000002605 -0.000000963 -0.000001091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003159 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 0.000000675 RMS 0.000000097 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= 2.46D-11 DEPred=-2.32D-11 R=-1.06D+00 Trust test=-1.06D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-1.14280251D-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= 2.39759518D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003054 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 0.00000 0.00000 0.00000 0.00000 3.27922 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R4 2.54428 0.00000 0.00000 0.00000 0.00000 2.54429 R5 2.65515 -0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.84976 0.00000 0.00000 0.00000 0.00000 1.84976 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54119 -0.00000 0.00000 -0.00000 -0.00000 2.54119 R9 2.72580 -0.00000 0.00000 -0.00000 -0.00000 2.72580 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49830 -0.00000 0.00000 -0.00000 -0.00000 2.49830 R13 2.46475 -0.00000 0.00000 -0.00000 -0.00000 2.46475 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06076 -0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70029 0.00000 0.00000 0.00000 0.00000 2.70029 R33 2.65167 -0.00000 0.00000 -0.00000 -0.00000 2.65167 R34 2.65127 -0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65140 -0.00000 0.00000 -0.00000 -0.00000 2.65140 R38 2.05055 -0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64971 -0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 -0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 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 1.56443 0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85047 0.00000 0.00000 0.00000 0.00000 1.85047 A3 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11243 0.00000 0.00000 0.00000 0.00000 2.11244 A5 2.25108 -0.00000 0.00000 -0.00000 -0.00000 2.25108 A6 1.78642 -0.00000 0.00000 -0.00000 -0.00000 1.78642 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96125 0.00000 0.00000 0.00000 0.00000 1.96125 A9 2.01067 -0.00000 0.00000 0.00000 0.00000 2.01067 A10 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15103 -0.00000 0.00000 -0.00000 -0.00000 2.15103 A12 1.92756 0.00000 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 1.94258 -0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90267 0.00000 0.00000 -0.00000 -0.00000 1.90267 A17 1.86640 0.00000 0.00000 0.00000 0.00000 1.86640 A18 1.93475 0.00000 0.00000 -0.00000 -0.00000 1.93474 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89779 -0.00000 0.00000 -0.00000 -0.00000 1.89779 A21 1.91674 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000187 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.469544D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995442 7.984300 6.706317 2 9 0 -2.014303 10.796733 2.824207 3 9 0 2.463750 9.476363 0.054291 4 8 0 1.049214 8.394193 4.507370 5 7 0 1.083031 11.160042 5.095506 6 7 0 2.108706 10.875577 5.924523 7 7 0 2.700840 12.490066 4.453908 8 7 0 -0.529433 7.361493 6.476605 9 7 0 3.814984 4.264220 11.912591 10 6 0 3.051101 11.700001 5.501632 11 6 0 1.454045 12.115011 4.224470 12 6 0 -0.144468 10.404107 5.144611 13 6 0 -0.084090 9.167660 4.204845 14 6 0 -1.387654 8.322018 4.372607 15 6 0 -1.376626 7.099755 3.447388 16 6 0 -1.519684 7.874235 5.800092 17 6 0 -2.201416 7.296720 8.061963 18 6 0 -0.888170 7.035719 7.764636 19 6 0 3.016084 4.736445 11.211059 20 6 0 0.111760 6.450620 8.664184 21 6 0 -0.089853 6.417309 10.052427 22 6 0 0.857272 5.852852 10.892013 23 6 0 2.034525 5.316013 10.349379 24 6 0 2.251843 5.351016 8.964597 25 6 0 1.295139 5.914781 8.134201 26 6 0 0.062860 9.644520 2.768864 27 6 0 1.203655 9.323511 2.033396 28 6 0 1.350580 9.800496 0.738779 29 6 0 0.394190 10.599687 0.128434 30 6 0 -0.749336 10.926287 0.851622 31 6 0 -0.894012 10.448220 2.145031 32 1 0 4.024371 11.736147 5.972209 33 1 0 0.792750 12.501761 3.462271 34 1 0 0.850016 7.941961 5.352327 35 1 0 -2.242499 8.956743 4.125405 36 1 0 -2.739547 7.104415 8.979633 37 1 0 -0.985670 6.851881 10.484660 38 1 0 0.697495 5.832423 11.965098 39 1 0 3.163804 4.934617 8.549070 40 1 0 1.454547 5.937025 7.061515 41 1 0 1.972612 8.706132 2.481052 42 1 0 0.543403 10.955661 -0.885220 43 1 0 -1.529813 11.547838 0.425534 44 1 0 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6.302316 9.520369 4.940261 5.874752 18 C 2.541740 6.310408 8.754515 4.026003 5.293386 19 C 8.184113 11.505267 12.134470 7.885883 9.077405 20 C 3.979965 7.583810 9.424290 4.683525 5.988111 21 C 4.700464 8.667758 10.762966 5.996099 6.959902 22 C 6.075075 9.888246 11.539793 6.874513 7.862361 23 C 6.759603 10.151824 11.112227 6.676459 7.915883 24 C 6.290311 9.249877 9.821250 5.529387 7.076776 25 C 4.973012 7.936114 8.907046 4.400213 6.065593 26 C 5.254815 2.375976 3.627872 2.357671 2.958178 27 C 6.423558 3.626433 2.351183 2.647268 3.572662 28 C 7.602499 4.082148 1.346378 4.033706 4.571763 29 C 7.848465 3.620339 2.355936 4.946548 5.045820 30 C 6.926596 2.346916 3.614131 4.796955 4.628473 31 C 5.593947 1.355652 4.073115 3.684535 3.622249 32 H 7.993312 6.874444 6.524102 4.708074 3.122817 33 H 6.729167 3.345712 4.853824 4.246189 2.133525 34 H 4.077086 4.769218 5.746975 0.978850 3.236711 35 H 2.858964 2.265118 6.244418 3.361210 4.105456 36 H 2.451050 7.214463 10.600103 6.001615 6.793133 37 H 4.426899 8.677701 11.295088 6.499806 7.202968 38 H 6.776661 10.749610 12.580353 7.893294 8.701923 39 H 7.115661 9.692846 9.658096 5.724990 7.417051 40 H 4.911202 7.321507 7.914960 3.567300 5.593131 41 H 6.561667 4.514848 2.592999 2.248540 3.694373 42 H 8.887286 4.508543 2.599758 5.991410 6.008499 43 H 7.368521 2.559789 4.514131 5.766996 5.365257 44 H 4.108694 2.313064 6.128137 3.364916 2.072394 45 H 3.472756 3.844707 6.735614 2.717702 2.046492 46 H 4.221845 4.646603 5.538224 2.604085 5.144199 47 H 3.518550 4.379305 6.626882 3.933269 5.938442 48 H 4.646069 3.475181 4.927567 3.337888 5.216110 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428697 6.389697 0.000000 9 N 9.081761 11.159651 7.616889 0.000000 10 C 1.321598 1.358164 5.709067 9.847576 0.000000 11 C 2.203397 1.322046 5.621586 11.239046 2.086615 12 C 2.430501 3.595007 3.343636 9.958966 3.466766 13 C 3.268428 4.342378 2.936233 9.932564 4.233654 14 C 4.599308 5.839094 2.466973 10.019207 5.691047 15 C 5.704433 6.833320 3.156326 10.327280 6.707231 16 C 4.710493 6.397728 1.304289 8.879951 5.968051 17 C 5.996166 8.001313 2.305012 7.760184 7.316632 18 C 5.206898 7.320643 1.376171 6.856120 6.511112 19 C 8.152284 10.289660 6.471215 1.163350 9.004993 20 C 5.574385 7.804144 2.454857 5.389467 6.796871 21 C 6.461378 8.718358 3.724408 4.831537 7.647364 22 C 7.174246 9.428709 4.867728 3.509044 8.249742 23 C 7.105885 9.309543 5.075062 2.592283 8.080185 24 C 6.307401 8.456592 4.238823 3.509302 7.276026 25 C 5.491272 7.665176 2.858263 4.832204 6.594134 26 C 3.957166 4.230300 4.394356 11.253168 4.541212 27 C 4.285895 4.257642 5.157055 11.402366 4.592322 28 C 5.349999 4.781127 6.511976 12.711322 5.402283 29 C 6.050647 5.253941 7.185976 13.809646 6.094351 30 C 5.822825 5.227388 6.663073 13.695298 6.055125 31 C 4.845978 4.735294 5.331354 12.482857 5.328944 32 H 2.100625 2.150666 6.334756 9.547862 1.081667 33 H 3.230929 2.150416 6.103829 12.181908 3.146738 34 H 3.243117 4.991790 1.871850 8.084174 4.357744 35 H 5.084459 6.085136 3.317763 10.924885 6.118959 36 H 6.860096 8.892988 3.349006 7.722099 8.169915 37 H 6.823499 9.041540 4.066001 5.637486 8.039301 38 H 7.994590 10.235017 5.828118 3.490094 9.041257 39 H 6.580007 8.606364 4.881070 3.490951 7.420917 40 H 5.109791 7.162067 2.511455 5.648263 6.180139 41 H 4.072161 4.329045 4.902319 10.586729 4.387515 42 H 6.987789 5.959465 8.262294 14.807519 6.901773 43 H 6.627943 5.917264 7.425746 14.614049 6.839203 44 H 3.262681 3.967533 4.052626 10.891565 4.125050 45 H 2.527361 4.201095 2.745523 9.134492 3.762623 46 H 5.591146 6.853135 2.959125 9.580186 6.575816 47 H 6.617723 7.836889 3.472847 10.541527 7.685004 48 H 6.028951 6.810022 4.157514 11.270935 6.880135 11 12 13 14 15 11 C 0.000000 12 C 2.515769 0.000000 13 C 3.324623 1.554222 0.000000 14 C 4.741729 2.544916 1.562861 0.000000 15 C 5.811140 3.913760 2.553551 1.532996 0.000000 16 C 5.413855 2.953155 2.505732 1.501884 2.481028 17 C 7.162728 4.732634 4.781301 3.914689 4.691841 18 C 6.619513 4.331704 4.226563 3.661955 4.345264 19 C 10.280838 8.883314 8.850637 8.888963 9.227985 20 C 7.321073 5.299349 5.225549 4.916096 5.463664 21 C 8.295331 6.323306 6.462095 6.129646 6.763730 22 C 9.166619 7.399326 7.522787 7.323874 7.871944 23 C 9.169397 7.597784 7.555065 7.514598 7.902858 24 C 8.298006 6.772615 6.532885 6.569563 6.831066 25 C 7.331719 5.582487 5.284253 5.209775 5.523468 26 C 3.187085 2.502825 1.520208 2.534757 3.001391 27 C 3.557523 3.558761 2.529381 3.631773 3.688131 28 C 4.185418 4.691575 3.804258 4.784196 4.697683 29 C 4.494108 5.048806 4.347020 5.135733 5.138169 30 C 4.200483 4.366726 3.844402 4.425721 4.666246 31 C 3.551849 3.092126 2.557077 3.118736 3.625089 32 H 3.131246 4.454039 5.157532 6.595833 7.552590 33 H 1.080664 2.847595 3.526541 4.801367 5.821348 34 H 4.364775 2.663514 1.921355 2.472137 3.048940 35 H 4.863014 2.745064 2.170144 1.093044 2.158205 36 H 8.081080 5.685930 5.840123 4.953268 5.697658 37 H 8.534795 6.468543 6.753647 6.299213 7.052480 38 H 9.998030 8.253983 8.482700 8.257836 8.857736 39 H 8.554736 7.242260 6.880390 7.045077 7.164530 40 H 6.798259 5.117244 4.578751 4.582196 4.735967 41 H 3.863790 3.802590 2.722957 3.875166 3.838183 42 H 5.318110 6.093952 5.431341 6.189491 6.109503 43 H 4.863847 5.049455 4.694524 5.099560 5.379639 44 H 2.727856 1.090508 2.193505 2.811130 4.225802 45 H 3.309891 1.091115 2.181703 2.753223 4.188197 46 H 5.988432 4.210901 2.772398 2.166508 1.092399 47 H 6.772870 4.711507 3.507575 2.172276 1.092945 48 H 5.768974 4.233586 2.815853 2.172032 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726415 6.610153 5.692775 0.000000 20 C 3.590448 2.535615 1.466760 4.226117 0.000000 21 C 4.716927 3.032163 2.500745 3.716797 1.403202 22 C 5.971899 4.410161 3.771767 2.451250 2.424116 23 C 6.314501 5.205639 4.263852 1.428933 2.797185 24 C 5.532191 4.942877 3.760028 2.451194 2.424733 25 C 4.148585 3.760435 2.481918 3.717147 1.402993 26 C 3.850545 6.217395 5.715597 10.202028 6.705086 27 C 4.868775 7.214291 6.515891 10.419000 7.308425 28 C 6.129093 8.515550 7.875193 11.751050 8.693008 29 C 6.577135 8.977062 8.523961 12.809235 9.494922 30 C 5.864794 8.201908 7.933824 12.641616 9.044844 31 C 4.514015 6.830178 6.574585 11.406405 7.713089 32 H 6.758737 7.926916 7.031349 8.801023 7.105775 33 H 5.676861 7.564036 7.156358 11.193170 8.008742 34 H 2.412583 4.131549 3.108343 7.020820 3.706415 35 H 2.121051 4.272452 4.332267 9.781109 5.694181 36 H 3.491443 1.081058 2.215521 6.611643 2.942262 37 H 4.824475 2.746887 2.727972 4.584403 2.163214 38 H 6.862374 5.077629 4.648240 2.673126 3.409001 39 H 6.175217 5.882380 4.631248 2.673439 3.409764 40 H 3.766964 4.026876 2.681385 4.593311 2.152999 41 H 4.889193 7.110240 6.236234 9.646775 6.839680 42 H 7.644927 10.048580 9.603925 13.824354 10.567537 43 H 6.510094 8.765734 8.639059 13.542075 9.826075 44 H 3.359268 5.080046 4.953173 9.799761 6.063407 45 H 2.559124 3.872550 3.486213 8.044689 4.415628 46 H 2.756283 4.797756 4.168790 8.517900 5.050189 47 H 2.702931 4.532670 4.420978 9.432966 5.596821 48 H 3.435155 5.726841 5.396879 10.189243 6.502772 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411227 1.403059 0.000000 24 C 2.793545 2.431379 1.402168 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967967 8.999633 8.949170 7.849390 6.649535 27 C 8.626936 9.520533 9.268547 8.057354 6.989108 28 C 10.013233 10.904835 10.627418 9.395437 8.354288 29 C 10.780177 11.772915 11.622204 10.444003 9.319462 30 C 10.267454 11.363555 11.376839 10.291311 9.073645 31 C 8.911892 10.034645 10.110747 9.076584 7.823977 32 H 7.865434 8.297478 8.021049 7.270910 6.783157 33 H 9.012752 9.970618 10.030416 9.139896 8.091207 34 H 5.029796 5.920519 5.767945 4.661181 3.470795 35 H 6.797955 8.064099 8.383657 7.524503 6.151330 36 H 2.940047 4.261539 5.278859 5.290426 4.290533 37 H 1.085433 2.135516 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144950 1.084695 41 H 8.174239 8.951506 8.567807 7.305554 6.341034 42 H 11.858743 12.839019 12.658804 11.460791 10.359805 43 H 11.003312 12.152293 12.248382 11.207904 9.956668 44 H 7.008967 8.164306 8.484990 7.726784 6.498042 45 H 5.334367 6.431901 6.740062 6.042510 4.861868 46 H 6.414694 7.393625 7.255636 6.089186 4.861864 47 H 6.811109 7.960428 8.092333 7.110059 5.798239 48 H 7.818068 8.910432 8.888888 7.764416 6.488259 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789203 2.385327 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507257 5.412162 6.187462 6.972765 7.047308 33 H 3.029419 3.508818 3.876264 3.858913 3.416963 34 H 3.192586 3.612346 4.998955 5.878805 5.632094 35 H 2.761869 4.048085 5.009129 5.062329 4.101987 36 H 7.271814 8.289960 9.586953 10.019030 9.199577 37 H 8.272349 9.073365 10.446750 11.099616 10.461934 38 H 9.975248 10.539573 11.924863 12.764224 12.310570 39 H 8.075260 8.096826 9.378977 10.520024 10.510162 40 H 5.840305 6.067389 7.410412 8.422137 8.265144 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383488 2.165421 1.084906 44 H 2.739433 3.977598 4.907968 4.960377 4.030953 45 H 3.453173 4.465092 5.683939 6.108618 5.413813 46 H 3.330034 3.685495 4.786084 5.491237 5.257725 47 H 4.009207 4.748961 5.679617 6.002470 5.433548 48 H 2.665092 3.207632 3.966949 4.283537 3.885936 31 32 33 34 35 31 C 0.000000 32 H 6.363689 0.000000 33 H 2.966027 4.162851 0.000000 34 H 4.428286 4.985642 4.936332 0.000000 35 H 2.822198 7.099959 4.713771 3.478328 0.000000 36 H 7.829356 8.732017 8.488212 5.171440 5.219359 37 H 9.082481 8.325789 9.186831 5.558674 6.815437 38 H 10.966868 9.046368 10.806813 6.942777 8.936762 39 H 9.374295 7.324042 9.421205 4.961542 8.060671 40 H 7.073784 6.435868 7.515869 2.703062 5.604246 41 H 3.371248 5.057556 4.094101 3.176224 4.531431 42 H 3.392062 7.729853 4.620961 6.934220 6.071515 43 H 2.137773 7.851753 3.940310 6.552803 4.572826 44 H 2.797364 5.163325 2.684239 3.641853 2.564907 45 H 4.096423 4.613602 3.793021 2.552824 3.055648 46 H 4.260104 7.310221 6.158676 2.615569 3.063796 47 H 4.433335 8.529888 6.745868 3.862377 2.517328 48 H 3.079620 7.764979 5.621538 3.717255 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324858 0.000000 38 H 4.726967 2.462526 0.000000 39 H 6.304202 4.963924 4.307898 0.000000 40 H 4.757352 4.302271 4.962781 2.477742 0.000000 41 H 8.185444 8.731977 9.991559 7.243211 5.377451 42 H 11.087164 12.184140 13.834811 11.494578 9.442854 43 H 9.714941 11.114590 13.068604 11.478527 9.188246 44 H 5.965954 7.011553 8.965261 8.253418 6.074702 45 H 4.771307 5.428297 7.243948 6.627398 4.575238 46 H 5.813994 6.860851 8.424722 6.308638 3.967727 47 H 5.432696 7.011851 8.900477 7.515341 5.116988 48 H 6.732081 8.111635 9.907423 8.018030 5.634594 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465625 5.956992 4.509850 0.000000 45 H 4.539648 7.164245 6.067679 1.773165 0.000000 46 H 3.523845 6.455151 6.092754 4.758788 4.400554 47 H 4.916984 6.925716 6.014406 4.911371 4.844933 48 H 3.563094 5.188421 4.586175 4.420196 4.745675 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327058 0.0737500 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8660797021 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8116732012 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= 0.000030 0.000003 -0.000007 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 566. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2252 853. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 566. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3132 1476. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000192 -0.000002964 -0.000001916 2 9 -0.000000418 -0.000001644 -0.000000701 3 9 0.000002001 0.000002643 0.000001363 4 8 0.000000638 0.000000510 0.000000833 5 7 -0.000001856 0.000000254 0.000000845 6 7 -0.000002566 0.000001752 0.000001461 7 7 -0.000002689 0.000002114 0.000002031 8 7 0.000000622 -0.000000865 -0.000000633 9 7 0.000000191 0.000001960 0.000001283 10 6 -0.000002654 0.000002293 0.000001681 11 6 -0.000002334 0.000001380 0.000001150 12 6 -0.000001435 -0.000000268 -0.000000016 13 6 0.000000082 -0.000000309 -0.000000097 14 6 0.000000809 -0.000001260 -0.000001009 15 6 0.000002315 -0.000001296 -0.000001293 16 6 0.000000378 -0.000001479 -0.000001028 17 6 -0.000000279 -0.000002603 -0.000001452 18 6 -0.000000067 -0.000001379 -0.000001009 19 6 -0.000000000 0.000001406 0.000000831 20 6 0.000000025 -0.000000683 -0.000000495 21 6 -0.000000668 -0.000001115 -0.000000414 22 6 -0.000000880 -0.000000278 -0.000000081 23 6 0.000000242 0.000000653 0.000000344 24 6 0.000000848 0.000001089 0.000000538 25 6 0.000000792 0.000000446 0.000000132 26 6 0.000000318 0.000000254 -0.000000136 27 6 0.000001120 0.000001305 0.000000582 28 6 0.000001739 0.000001521 0.000000567 29 6 0.000001028 0.000000883 0.000000398 30 6 0.000000370 -0.000000192 -0.000000222 31 6 0.000000238 -0.000000645 -0.000000349 32 1 -0.000003057 0.000003026 0.000002492 33 1 -0.000002340 0.000000690 0.000000799 34 1 0.000000474 0.000000606 0.000000035 35 1 0.000000375 -0.000001922 -0.000001356 36 1 -0.000000766 -0.000003128 -0.000001906 37 1 -0.000001295 -0.000001912 -0.000000971 38 1 -0.000001242 -0.000000691 -0.000000209 39 1 0.000001379 0.000001945 0.000000966 40 1 0.000001345 0.000000691 0.000000231 41 1 0.000001438 0.000001879 0.000000865 42 1 0.000001385 0.000001151 0.000000434 43 1 0.000000185 -0.000000818 -0.000000553 44 1 -0.000001879 -0.000000985 -0.000000342 45 1 -0.000001728 -0.000000745 -0.000000157 46 1 0.000002686 -0.000000418 -0.000000757 47 1 0.000002732 -0.000001891 -0.000001695 48 1 0.000002588 -0.000000960 -0.000001063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003128 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 0.000000732 RMS 0.000000103 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= 5.46D-12 DEPred=-2.47D-11 R=-2.21D-01 Trust test=-2.21D-01 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-1.28713874D-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= 2.39759566D-03 Quartic linear search produced a step of -0.57545. Iteration 1 RMS(Cart)= 0.00001939 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 -0.00000 -0.00000 0.00000 -0.00000 3.27922 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56181 0.00000 0.00000 -0.00000 0.00000 2.56181 R4 2.54429 -0.00000 -0.00000 0.00000 -0.00000 2.54429 R5 2.65515 0.00000 0.00000 -0.00000 0.00000 2.65515 R6 1.84976 -0.00000 -0.00000 0.00000 -0.00000 1.84976 R7 2.54952 -0.00000 -0.00000 0.00000 -0.00000 2.54952 R8 2.54119 0.00000 0.00000 -0.00000 0.00000 2.54119 R9 2.72580 0.00000 0.00000 -0.00000 0.00000 2.72580 R10 2.49746 0.00000 0.00000 -0.00000 0.00000 2.49746 R11 2.56656 -0.00000 -0.00000 0.00000 -0.00000 2.56656 R12 2.49830 0.00000 0.00000 -0.00000 0.00000 2.49830 R13 2.46475 0.00000 0.00000 -0.00000 0.00000 2.46475 R14 2.60059 0.00000 0.00000 -0.00000 0.00000 2.60059 R15 2.19841 0.00000 0.00000 -0.00000 0.00000 2.19841 R16 2.04405 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1.85047 -0.00000 -0.00000 0.00000 -0.00000 1.85047 A3 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11244 -0.00000 -0.00000 -0.00000 -0.00000 2.11243 A5 2.25108 0.00000 0.00000 0.00000 0.00000 2.25108 A6 1.78642 0.00000 0.00000 0.00000 0.00000 1.78642 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96125 -0.00000 -0.00000 0.00000 -0.00000 1.96125 A9 2.01067 0.00000 -0.00000 -0.00000 -0.00000 2.01067 A10 2.12146 -0.00000 -0.00000 0.00000 -0.00000 2.12146 A11 2.15103 0.00000 0.00000 -0.00000 0.00000 2.15103 A12 1.92756 -0.00000 -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 1.94258 0.00000 -0.00000 -0.00000 -0.00000 1.94258 A16 1.90267 -0.00000 0.00000 0.00000 0.00000 1.90267 A17 1.86640 -0.00000 -0.00000 -0.00000 -0.00000 1.86640 A18 1.93474 -0.00000 0.00000 0.00000 0.00000 1.93475 A19 1.91788 -0.00000 -0.00000 0.00000 -0.00000 1.91788 A20 1.89779 0.00000 0.00000 0.00000 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0.00000 3.13451 D28 0.01492 -0.00000 -0.00000 0.00000 -0.00000 0.01492 D29 -3.13811 -0.00000 -0.00000 0.00000 0.00000 -3.13811 D30 0.94448 0.00000 -0.00001 -0.00000 -0.00002 0.94447 D31 3.06677 -0.00000 -0.00001 -0.00000 -0.00002 3.06676 D32 -1.10332 -0.00000 -0.00002 -0.00000 -0.00002 -1.10334 D33 3.06535 0.00000 -0.00001 -0.00000 -0.00001 3.06533 D34 -1.09555 0.00000 -0.00001 -0.00000 -0.00001 -1.09556 D35 1.01755 -0.00000 -0.00001 -0.00000 -0.00001 1.01753 D36 -1.11963 0.00000 -0.00001 -0.00000 -0.00001 -1.11965 D37 1.00266 -0.00000 -0.00001 -0.00000 -0.00001 1.00265 D38 3.11575 -0.00000 -0.00001 -0.00000 -0.00001 3.11574 D39 -1.04046 -0.00000 -0.00000 0.00000 -0.00000 -1.04046 D40 1.07889 -0.00000 -0.00000 0.00000 -0.00000 1.07889 D41 -3.13812 -0.00000 -0.00000 0.00000 -0.00000 -3.13813 D42 3.12862 -0.00000 -0.00000 0.00000 -0.00000 3.12861 D43 -1.03522 -0.00000 0.00000 0.00000 0.00000 -1.03522 D44 1.03095 -0.00000 -0.00000 0.00000 -0.00000 1.03095 D45 1.03260 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00494 D101 -3.10352 -0.00000 -0.00000 -0.00000 -0.00000 -3.10352 D102 0.03242 0.00000 -0.00000 -0.00000 -0.00000 0.03241 D103 0.00100 -0.00000 -0.00000 0.00000 -0.00000 0.00100 D104 3.13693 -0.00000 0.00000 0.00000 0.00000 3.13693 D105 -0.02773 0.00000 0.00000 -0.00000 0.00000 -0.02773 D106 3.10240 0.00000 0.00000 0.00000 0.00000 3.10241 D107 -3.13141 0.00000 -0.00000 -0.00000 -0.00000 -3.13141 D108 -0.00128 0.00000 -0.00000 -0.00000 -0.00000 -0.00128 D109 3.13922 0.00000 0.00000 -0.00000 0.00000 3.13922 D110 0.00005 0.00000 0.00000 -0.00000 0.00000 0.00005 D111 0.00334 0.00000 0.00000 -0.00000 0.00000 0.00334 D112 -3.13584 0.00000 -0.00000 -0.00000 -0.00000 -3.13584 D113 -3.14004 -0.00000 -0.00000 -0.00000 -0.00000 -3.14004 D114 0.00099 -0.00000 -0.00000 0.00000 -0.00000 0.00099 D115 -0.00087 0.00000 -0.00000 -0.00000 -0.00000 -0.00087 D116 3.14016 -0.00000 -0.00000 0.00000 -0.00000 3.14016 D117 0.00061 -0.00000 -0.00000 0.00000 -0.00000 0.00061 D118 3.14113 -0.00000 -0.00000 0.00000 -0.00000 3.14113 D119 -3.14042 -0.00000 -0.00000 0.00000 -0.00000 -3.14042 D120 0.00010 -0.00000 -0.00000 0.00000 -0.00000 0.00010 D121 3.13079 -0.00000 0.00000 0.00000 0.00000 3.13079 D122 0.00047 0.00000 0.00000 -0.00000 0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 -0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.103292D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995442 7.984300 6.706314 2 9 0 -2.014305 10.796738 2.824210 3 9 0 2.463730 9.476354 0.054272 4 8 0 1.049214 8.394198 4.507365 5 7 0 1.083037 11.160033 5.095514 6 7 0 2.108691 10.875572 5.924558 7 7 0 2.700870 12.490037 4.453935 8 7 0 -0.529431 7.361499 6.476603 9 7 0 3.814988 4.264235 11.912593 10 6 0 3.051102 11.699982 5.501676 11 6 0 1.454077 12.114989 4.224474 12 6 0 -0.144469 10.404110 5.144605 13 6 0 -0.084091 9.167663 4.204840 14 6 0 -1.387654 8.322020 4.372603 15 6 0 -1.376627 7.099756 3.447386 16 6 0 -1.519683 7.874238 5.800089 17 6 0 -2.201415 7.296721 8.061959 18 6 0 -0.888168 7.035722 7.764633 19 6 0 3.016089 4.736457 11.211060 20 6 0 0.111763 6.450626 8.664182 21 6 0 -0.089859 6.417298 10.052423 22 6 0 0.857267 5.852844 10.892010 23 6 0 2.034530 5.316022 10.349379 24 6 0 2.251856 5.351041 8.964598 25 6 0 1.295151 5.914804 8.134202 26 6 0 0.062855 9.644521 2.768858 27 6 0 1.203645 9.323508 2.033385 28 6 0 1.350565 9.800491 0.738766 29 6 0 0.394173 10.599684 0.128425 30 6 0 -0.749348 10.926288 0.851618 31 6 0 -0.894019 10.448222 2.145029 32 1 0 4.024362 11.736126 5.972274 33 1 0 0.792801 12.501734 3.462256 34 1 0 0.850015 7.941967 5.352324 35 1 0 -2.242499 8.956745 4.125403 36 1 0 -2.739547 7.104414 8.979629 37 1 0 -0.985683 6.851856 10.484655 38 1 0 0.697483 5.832403 11.965094 39 1 0 3.163824 4.934655 8.549073 40 1 0 1.454565 5.937058 7.061517 41 1 0 1.972603 8.706128 2.481037 42 1 0 0.543381 10.955656 -0.885231 43 1 0 -1.529826 11.547840 0.425534 44 1 0 -0.974925 11.057093 4.874119 45 1 0 -0.276430 10.078953 6.177752 46 1 0 -0.498371 6.482904 3.651087 47 1 0 -2.273729 6.494759 3.601388 48 1 0 -1.346474 7.412750 2.400483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893175 0.000000 3 F 8.733753 5.428514 0.000000 4 O 4.621972 4.241504 4.796036 0.000000 5 N 5.414236 3.858021 5.491376 2.827881 0.000000 6 N 5.918003 5.159211 6.045173 3.047646 1.349147 7 N 7.604133 5.268409 5.338122 4.416641 2.190415 8 N 2.553793 5.229311 7.394454 2.726991 4.351589 9 N 9.344848 12.619547 13.023512 8.918716 10.074134 10 C 7.198482 5.800260 5.913014 3.990542 2.080815 11 C 6.558989 3.965879 5.037100 3.753429 1.344738 12 C 4.052463 3.005773 5.794388 2.422953 1.442429 13 C 4.016675 2.878498 4.879948 1.405044 2.474879 14 C 2.853986 2.985707 5.900308 2.441658 3.831610 15 C 3.744808 3.802981 5.648875 2.946836 5.025150 16 C 1.735287 4.200180 7.172779 2.922451 4.250532 17 C 1.714940 6.302313 9.520369 4.940261 5.874743 18 C 2.541740 6.310405 8.754517 4.026003 5.293372 19 C 8.184113 11.505264 12.134481 7.885885 9.077385 20 C 3.979965 7.583807 9.424294 4.683525 5.988095 21 C 4.700463 8.667759 10.762976 5.996106 6.959897 22 C 6.075074 9.888246 11.539806 6.874519 7.862353 23 C 6.759603 10.151821 11.112236 6.676461 7.915864 24 C 6.290312 9.249871 9.821253 5.529383 7.076746 25 C 4.973013 7.936107 8.907047 4.400207 6.065563 26 C 5.254814 2.375976 3.627872 2.357673 2.958188 27 C 6.423556 3.626433 2.351183 2.647272 3.572675 28 C 7.602496 4.082148 1.346378 4.033710 4.571781 29 C 7.848461 3.620339 2.355936 4.946551 5.045840 30 C 6.926593 2.346916 3.614131 4.796957 4.628490 31 C 5.593944 1.355652 4.073115 3.684536 3.622262 32 H 7.993288 6.874463 6.524177 4.708073 3.122816 33 H 6.729183 3.345737 4.853791 4.246158 2.133525 34 H 4.077084 4.769214 5.746979 0.978850 3.236696 35 H 2.858963 2.265116 6.244413 3.361210 4.105458 36 H 2.451049 7.214458 10.600103 6.001615 6.793125 37 H 4.426898 8.677705 11.295102 6.499816 7.202974 38 H 6.776660 10.749612 12.580369 7.893302 8.701921 39 H 7.115662 9.692837 9.658095 5.724981 7.417013 40 H 4.911204 7.321497 7.914954 3.567286 5.593091 41 H 6.561666 4.514848 2.592999 2.248545 3.694383 42 H 8.887282 4.508544 2.599758 5.991413 6.008519 43 H 7.368517 2.559790 4.514131 5.766997 5.365274 44 H 4.108708 2.313054 6.128132 3.364916 2.072395 45 H 3.472747 3.844693 6.735622 2.717706 2.046491 46 H 4.221843 4.646606 5.538218 2.604088 5.144196 47 H 3.518546 4.379307 6.626874 3.933270 5.938440 48 H 4.646067 3.475187 4.927558 3.337890 5.216114 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428673 6.389674 0.000000 9 N 9.081729 11.159600 7.616890 0.000000 10 C 1.321598 1.358164 5.709040 9.847524 0.000000 11 C 2.203397 1.322046 5.621571 11.239013 2.086615 12 C 2.430500 3.595007 3.343635 9.958967 3.466766 13 C 3.268436 4.342376 2.936232 9.932567 4.233658 14 C 4.599306 5.839093 2.466974 10.019209 5.691045 15 C 5.704438 6.833319 3.156328 10.327283 6.707234 16 C 4.710476 6.397718 1.304289 8.879952 5.968035 17 C 5.996138 8.001298 2.305012 7.760184 7.316604 18 C 5.206869 7.320619 1.376171 6.856120 6.511079 19 C 8.152251 10.289611 6.471216 1.163350 9.004942 20 C 5.574353 7.804111 2.454857 5.389467 6.796831 21 C 6.461354 8.718337 3.724410 4.831537 7.647332 22 C 7.174220 9.428680 4.867730 3.509044 8.249706 23 C 7.105852 9.309498 5.075063 2.592283 8.080135 24 C 6.307359 8.456533 4.238823 3.509303 7.275966 25 C 5.491229 7.665123 2.858262 4.832204 6.594077 26 C 3.957192 4.230315 4.394356 11.253172 4.541237 27 C 4.285935 4.257657 5.157055 11.402374 4.592360 28 C 5.350046 4.781157 6.511977 12.711331 5.402333 29 C 6.050689 5.253981 7.185976 13.809653 6.094403 30 C 5.822858 5.227428 6.663072 13.695301 6.055168 31 C 4.846001 4.735322 5.331352 12.482859 5.328974 32 H 2.100625 2.150666 6.334725 9.547795 1.081667 33 H 3.230928 2.150416 6.103819 12.181881 3.146738 34 H 3.243109 4.991764 1.871849 8.084177 4.357726 35 H 5.084458 6.085145 3.317763 10.924886 6.118962 36 H 6.860065 8.892973 3.349006 7.722100 8.169885 37 H 6.823483 9.041534 4.066004 5.637485 8.039281 38 H 7.994569 10.234997 5.828120 3.490093 9.041227 39 H 6.579960 8.606293 4.881069 3.490952 7.420848 40 H 5.109743 7.162003 2.511453 5.648263 6.180075 41 H 4.072203 4.329048 4.902320 10.586739 4.387548 42 H 6.987834 5.959511 8.262293 14.807526 6.901830 43 H 6.627972 5.917308 7.425744 14.614051 6.839245 44 H 3.262677 3.967537 4.052634 10.891571 4.125049 45 H 2.527353 4.201094 2.745519 9.134498 3.762617 46 H 5.591151 6.853127 2.959127 9.580190 6.575815 47 H 6.617722 7.836889 3.472848 10.541530 7.685003 48 H 6.028963 6.810029 4.157515 11.270939 6.880148 11 12 13 14 15 11 C 0.000000 12 C 2.515770 0.000000 13 C 3.324617 1.554222 0.000000 14 C 4.741729 2.544915 1.562861 0.000000 15 C 5.811138 3.913761 2.553552 1.532997 0.000000 16 C 5.413850 2.953154 2.505731 1.501884 2.481028 17 C 7.162724 4.732636 4.781302 3.914689 4.691839 18 C 6.619501 4.331705 4.226563 3.661955 4.345264 19 C 10.280807 8.883315 8.850639 8.888964 9.227988 20 C 7.321053 5.299350 5.225550 4.916097 5.463665 21 C 8.295324 6.323316 6.462102 6.129648 6.763729 22 C 9.166607 7.399335 7.522793 7.323876 7.871944 23 C 9.169369 7.597785 7.555067 7.514599 7.902860 24 C 8.297965 6.772608 6.532882 6.569563 6.831070 25 C 7.331680 5.582478 5.284249 5.209775 5.523473 26 C 3.187088 2.502825 1.520208 2.534756 3.001390 27 C 3.557521 3.558765 2.529382 3.631770 3.688127 28 C 4.185424 4.691578 3.804258 4.784193 4.697678 29 C 4.494126 5.048807 4.347020 5.135729 5.138165 30 C 4.200506 4.366725 3.844402 4.425718 4.666245 31 C 3.551867 3.092124 2.557076 3.118734 3.625090 32 H 3.131246 4.454038 5.157539 6.595831 7.552594 33 H 1.080664 2.847596 3.526529 4.801368 5.821342 34 H 4.364751 2.663512 1.921355 2.472136 3.048942 35 H 4.863024 2.745063 2.170144 1.093044 2.158205 36 H 8.081079 5.685932 5.840124 4.953268 5.697656 37 H 8.534803 6.468560 6.753658 6.299217 7.052478 38 H 9.998025 8.253996 8.482709 8.257838 8.857735 39 H 8.554682 7.242247 6.880383 7.045076 7.164536 40 H 6.798208 5.117227 4.578741 4.582194 4.735975 41 H 3.863777 3.802595 2.722958 3.875163 3.838178 42 H 5.318130 6.093953 5.431341 6.189488 6.109499 43 H 4.863876 5.049452 4.694523 5.099558 5.379639 44 H 2.727862 1.090508 2.193506 2.811137 4.225808 45 H 3.309893 1.091115 2.181702 2.753215 4.188191 46 H 5.988422 4.210902 2.772399 2.166508 1.092399 47 H 6.772869 4.711506 3.507575 2.172276 1.092945 48 H 5.768976 4.233587 2.815854 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726415 6.610153 5.692775 0.000000 20 C 3.590448 2.535615 1.466761 4.226117 0.000000 21 C 4.716928 3.032161 2.500745 3.716797 1.403202 22 C 5.971900 4.410159 3.771767 2.451250 2.424116 23 C 6.314501 5.205639 4.263852 1.428933 2.797185 24 C 5.532192 4.942878 3.760028 2.451194 2.424733 25 C 4.148585 3.760437 2.481918 3.717147 1.402993 26 C 3.850544 6.217395 5.715597 10.202032 6.705088 27 C 4.868774 7.214292 6.515893 10.419007 7.308429 28 C 6.129092 8.515550 7.875195 11.751057 8.693012 29 C 6.577132 8.977060 8.523960 12.809241 9.494924 30 C 5.864792 8.201906 7.933823 12.641619 9.044844 31 C 4.514013 6.830176 6.574583 11.406407 7.713088 32 H 6.758717 7.926878 7.031308 8.800958 7.105724 33 H 5.676862 7.564044 7.156354 11.193145 8.008730 34 H 2.412581 4.131548 3.108343 7.020823 3.706416 35 H 2.121051 4.272452 4.332268 9.781110 5.694181 36 H 3.491442 1.081058 2.215522 6.611644 2.942263 37 H 4.824477 2.746883 2.727972 4.584403 2.163214 38 H 6.862376 5.077627 4.648240 2.673125 3.409001 39 H 6.175216 5.882382 4.631249 2.673440 3.409764 40 H 3.766964 4.026879 2.681386 4.593311 2.152999 41 H 4.889193 7.110242 6.236237 9.646784 6.839685 42 H 7.644924 10.048578 9.603925 13.824361 10.567539 43 H 6.510092 8.765731 8.639058 13.542077 9.826074 44 H 3.359278 5.080060 4.953184 9.799768 6.063416 45 H 2.559115 3.872546 3.486211 8.044696 4.415630 46 H 2.756283 4.797754 4.168790 8.517903 5.050190 47 H 2.702931 4.532666 4.420976 9.432969 5.596821 48 H 3.435155 5.726840 5.396879 10.189247 6.502773 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967974 8.999639 8.949173 7.849388 6.649531 27 C 8.626945 9.520543 9.268553 8.057355 6.989107 28 C 10.013243 10.904845 10.627424 9.395438 8.354287 29 C 10.780184 11.772923 11.622209 10.444003 9.319460 30 C 10.267459 11.363561 11.376841 10.291309 9.073642 31 C 8.911897 10.034649 10.110748 9.076580 7.823972 32 H 7.865390 8.297427 8.020985 7.270838 6.783091 33 H 9.012755 9.970614 10.030394 9.139859 8.091174 34 H 5.029802 5.920525 5.767947 4.661178 3.470790 35 H 6.797957 8.064101 8.383657 7.524503 6.151329 36 H 2.940044 4.261537 5.278860 5.290429 4.290537 37 H 1.085433 2.135515 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144949 1.084695 41 H 8.174251 8.951518 8.567815 7.305556 6.341033 42 H 11.858750 12.839027 12.658809 11.460791 10.359803 43 H 11.003316 12.152297 12.248383 11.207901 9.956664 44 H 7.008985 8.164322 8.484998 7.726783 6.498041 45 H 5.334379 6.431912 6.740068 6.042507 4.861862 46 H 6.414693 7.393625 7.255639 6.089192 4.861869 47 H 6.811104 7.960425 8.092335 7.110066 5.798246 48 H 7.818068 8.910433 8.888891 7.764420 6.488263 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507288 5.412210 6.187526 6.972829 7.047358 33 H 3.029404 3.508787 3.876237 3.858903 3.416970 34 H 3.192587 3.612350 4.998958 5.878807 5.632094 35 H 2.761867 4.048082 5.009125 5.062324 4.101983 36 H 7.271814 8.289961 9.586953 10.019028 9.199574 37 H 8.272360 9.073378 10.446763 11.099627 10.461942 38 H 9.975257 10.539586 11.924877 12.764235 12.310577 39 H 8.075254 8.096822 9.378975 10.520021 10.510156 40 H 5.840296 6.067381 7.410405 8.422130 8.265136 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383488 2.165420 1.084906 44 H 2.739429 3.977594 4.907963 4.960369 4.030943 45 H 3.453173 4.465098 5.683945 6.108619 5.413809 46 H 3.330034 3.685492 4.786080 5.491235 5.257725 47 H 4.009206 4.748957 5.679611 6.002465 5.433546 48 H 2.665092 3.207626 3.966943 4.283533 3.885935 31 32 33 34 35 31 C 0.000000 32 H 6.363723 0.000000 33 H 2.966035 4.162851 0.000000 34 H 4.428285 4.985625 4.936305 0.000000 35 H 2.822195 7.099961 4.713785 3.478327 0.000000 36 H 7.829354 8.731975 8.488224 5.171440 5.219358 37 H 9.082489 8.325756 9.186850 5.558682 6.815441 38 H 10.966875 9.046323 10.806818 6.942784 8.936765 39 H 9.374289 7.323962 9.421154 4.961536 8.060670 40 H 7.073775 6.435798 7.515822 2.703050 5.604245 41 H 3.371248 5.057601 4.094063 3.176230 4.531428 42 H 3.392062 7.729924 4.620953 6.934222 6.071509 43 H 2.137773 7.851801 3.940330 6.552803 4.572823 44 H 2.797356 5.163323 2.684251 3.641854 2.564914 45 H 4.096417 4.613595 3.793026 2.552826 3.055637 46 H 4.260105 7.310223 6.158661 2.615571 3.063796 47 H 4.433335 8.529887 6.745867 3.862378 2.517328 48 H 3.079621 7.764995 5.621532 3.717257 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324850 0.000000 38 H 4.726964 2.462525 0.000000 39 H 6.304206 4.963924 4.307898 0.000000 40 H 4.757357 4.302272 4.962781 2.477741 0.000000 41 H 8.185447 8.731992 9.991574 7.243209 5.377444 42 H 11.087161 12.184150 13.834822 11.494575 9.442848 43 H 9.714937 11.114597 13.068610 11.478522 9.188239 44 H 5.965968 7.011580 8.965281 8.253410 6.074693 45 H 4.771303 5.428315 7.243964 6.627391 4.575224 46 H 5.813992 6.860849 8.424721 6.308646 3.967736 47 H 5.432692 7.011843 8.900471 7.515351 5.117001 48 H 6.732078 8.111634 9.907423 8.018036 5.634600 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465624 5.956983 4.509840 0.000000 45 H 4.539658 7.164246 6.067672 1.773165 0.000000 46 H 3.523841 6.455148 6.092756 4.758794 4.400552 47 H 4.916979 6.925710 6.014405 4.911378 4.844925 48 H 3.563087 5.188416 4.586176 4.420199 4.745671 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327057 0.0737501 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8660849359 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8116784744 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals 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-38177.chk" B after Tr= 0.000012 0.000002 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= -0.000016 -0.000002 0.000004 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1647. Iteration 1 A*A^-1 deviation from orthogonality is 2.99D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1647. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 1359 731. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000207 -0.000003015 -0.000001873 2 9 -0.000000461 -0.000001609 -0.000000926 3 9 0.000002138 0.000002621 0.000001280 4 8 0.000000617 0.000000730 0.000000383 5 7 -0.000002052 0.000000706 0.000000832 6 7 -0.000002237 0.000001415 0.000001300 7 7 -0.000002783 0.000002163 0.000001877 8 7 0.000000441 -0.000000874 -0.000000655 9 7 0.000000148 0.000001960 0.000001253 10 6 -0.000002734 0.000002313 0.000001937 11 6 -0.000002398 0.000001130 0.000001176 12 6 -0.000001418 -0.000000358 0.000000013 13 6 0.000000140 -0.000000173 -0.000000116 14 6 0.000000764 -0.000001288 -0.000000972 15 6 0.000002289 -0.000001136 -0.000001138 16 6 0.000000354 -0.000001627 -0.000001106 17 6 -0.000000384 -0.000002545 -0.000001574 18 6 0.000000015 -0.000001392 -0.000000865 19 6 -0.000000003 0.000001468 0.000000772 20 6 0.000000022 -0.000000673 -0.000000437 21 6 -0.000000690 -0.000001053 -0.000000531 22 6 -0.000000592 -0.000000422 -0.000000148 23 6 0.000000111 0.000000678 0.000000472 24 6 0.000000792 0.000001093 0.000000631 25 6 0.000000796 0.000000384 0.000000120 26 6 0.000000502 0.000000179 -0.000000001 27 6 0.000001196 0.000001259 0.000000580 28 6 0.000001440 0.000001581 0.000000777 29 6 0.000001128 0.000000866 0.000000328 30 6 0.000000457 -0.000000220 -0.000000210 31 6 0.000000101 -0.000000536 -0.000000349 32 1 -0.000003009 0.000003054 0.000002479 33 1 -0.000002297 0.000000702 0.000000850 34 1 0.000000554 0.000000452 0.000000194 35 1 0.000000352 -0.000001978 -0.000001335 36 1 -0.000000695 -0.000003150 -0.000001874 37 1 -0.000001302 -0.000001883 -0.000000969 38 1 -0.000001241 -0.000000678 -0.000000226 39 1 0.000001363 0.000001941 0.000000981 40 1 0.000001328 0.000000713 0.000000206 41 1 0.000001447 0.000001849 0.000000910 42 1 0.000001365 0.000001143 0.000000480 43 1 0.000000151 -0.000000817 -0.000000546 44 1 -0.000001852 -0.000001038 -0.000000328 45 1 -0.000001700 -0.000000607 -0.000000091 46 1 0.000002714 -0.000000433 -0.000000761 47 1 0.000002729 -0.000001932 -0.000001720 48 1 0.000002599 -0.000000963 -0.000001078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003150 RMS 0.000001345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000132 RMS 0.000000014 Search for a local minimum. Step number 210 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 210 DE= 1.59D-11 DEPred=-2.10D-11 R=-7.57D-01 Trust test=-7.57D-01 RLast= 6.99D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-1.85434407D-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= 2.39759536D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000508 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 0.00000 0.00000 0.00000 0.00000 3.27922 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R4 2.54429 0.00000 0.00000 0.00000 0.00000 2.54429 R5 2.65515 0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.84976 0.00000 0.00000 0.00000 0.00000 1.84976 R7 2.54952 -0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54119 0.00000 0.00000 0.00000 0.00000 2.54119 R9 2.72580 0.00000 0.00000 0.00000 0.00000 2.72580 R10 2.49746 0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49830 0.00000 0.00000 0.00000 0.00000 2.49830 R13 2.46475 0.00000 0.00000 -0.00000 -0.00000 2.46475 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 -0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06555 0.00000 0.00000 -0.00000 -0.00000 2.06555 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70029 -0.00000 0.00000 -0.00000 -0.00000 2.70029 R33 2.65167 0.00000 0.00000 -0.00000 -0.00000 2.65167 R34 2.65127 0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61886 -0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65140 -0.00000 0.00000 -0.00000 -0.00000 2.65140 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64971 -0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 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 1.56443 0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85047 0.00000 0.00000 0.00000 0.00000 1.85047 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11243 0.00000 0.00000 0.00000 0.00000 2.11243 A5 2.25108 -0.00000 0.00000 -0.00000 -0.00000 2.25108 A6 1.78642 -0.00000 0.00000 -0.00000 -0.00000 1.78642 A7 1.78448 -0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96125 0.00000 0.00000 0.00000 0.00000 1.96125 A9 2.01067 0.00000 0.00000 0.00000 0.00000 2.01067 A10 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A11 2.15103 -0.00000 0.00000 -0.00000 -0.00000 2.15103 A12 1.92756 0.00000 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 1.94258 -0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90267 0.00000 0.00000 -0.00000 -0.00000 1.90267 A17 1.86640 -0.00000 0.00000 0.00000 0.00000 1.86640 A18 1.93475 -0.00000 0.00000 -0.00000 -0.00000 1.93475 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89779 -0.00000 0.00000 -0.00000 -0.00000 1.89779 A21 1.91674 -0.00000 0.00000 0.00000 0.00000 1.91674 A22 1.93029 -0.00000 0.00000 -0.00000 -0.00000 1.93029 A23 1.87349 0.00000 0.00000 0.00000 0.00000 1.87349 A24 1.91044 0.00000 0.00000 -0.00000 -0.00000 1.91044 A25 1.90219 -0.00000 0.00000 -0.00000 -0.00000 1.90219 A26 1.93024 -0.00000 0.00000 -0.00000 -0.00000 1.93024 A27 1.93973 -0.00000 0.00000 -0.00000 -0.00000 1.93973 A28 1.91418 0.00000 0.00000 0.00000 0.00000 1.91418 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91405 -0.00000 0.00000 -0.00000 -0.00000 1.91405 A31 1.90935 0.00000 0.00000 -0.00000 -0.00000 1.90935 A32 1.89582 -0.00000 0.00000 0.00000 0.00000 1.89582 A33 1.92139 -0.00000 0.00000 -0.00000 -0.00000 1.92139 A34 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A35 1.92829 0.00000 0.00000 0.00000 0.00000 1.92829 A36 1.89764 -0.00000 0.00000 -0.00000 -0.00000 1.89764 A37 1.89452 -0.00000 0.00000 -0.00000 -0.00000 1.89452 A38 1.89240 -0.00000 0.00000 0.00000 0.00000 1.89240 A39 1.98203 -0.00000 0.00000 -0.00000 -0.00000 1.98203 A40 2.15581 0.00000 0.00000 0.00000 0.00000 2.15581 A41 2.14534 -0.00000 0.00000 -0.00000 -0.00000 2.14534 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10815 0.00000 0.00000 0.00000 0.00000 2.10815 A44 2.24822 -0.00000 0.00000 -0.00000 -0.00000 2.24822 A45 1.99045 -0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08372 -0.00000 0.00000 -0.00000 -0.00000 2.08372 A47 2.20894 0.00000 0.00000 0.00000 0.00000 2.20894 A48 2.11562 0.00000 0.00000 0.00000 0.00000 2.11562 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07813 -0.00000 0.00000 -0.00000 -0.00000 2.07813 A51 2.10696 -0.00000 0.00000 -0.00000 -0.00000 2.10696 A52 2.09791 0.00000 0.00000 -0.00000 -0.00000 2.09791 A53 2.07814 0.00000 0.00000 0.00000 0.00000 2.07814 A54 2.08860 0.00000 0.00000 0.00000 0.00000 2.08860 A55 2.10152 -0.00000 0.00000 -0.00000 -0.00000 2.10152 A56 2.09302 0.00000 0.00000 0.00000 0.00000 2.09302 A57 2.09247 -0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09348 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.11950 A78 2.08233 0.00000 0.00000 0.00000 0.00000 2.08233 A79 2.11929 0.00000 0.00000 0.00000 0.00000 2.11929 A80 2.08156 -0.00000 0.00000 -0.00000 -0.00000 2.08156 A81 2.08326 -0.00000 0.00000 -0.00000 -0.00000 2.08326 A82 2.05437 0.00000 0.00000 0.00000 0.00000 2.05437 A83 2.14550 -0.00000 0.00000 -0.00000 -0.00000 2.14550 A84 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14206 0.00000 0.00000 0.00000 0.00000 3.14206 D1 0.00074 -0.00000 0.00000 -0.00000 -0.00000 0.00074 D2 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 D3 0.00746 0.00000 0.00000 0.00000 0.00000 0.00746 D4 -3.10984 0.00000 0.00000 0.00000 0.00000 -3.10984 D5 1.28385 0.00000 0.00000 0.00000 0.00000 1.28385 D6 -0.82652 -0.00000 0.00000 0.00000 0.00000 -0.82652 D7 -2.93370 0.00000 0.00000 0.00000 0.00000 -2.93370 D8 0.00848 0.00000 0.00000 0.00000 0.00000 0.00848 D9 3.06138 -0.00000 0.00000 -0.00000 -0.00000 3.06138 D10 -0.01004 0.00000 0.00000 -0.00000 -0.00000 -0.01004 D11 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000038 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-5.321024D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995441 7.984301 6.706315 2 9 0 -2.014303 10.796738 2.824212 3 9 0 2.463733 9.476355 0.054274 4 8 0 1.049215 8.394196 4.507367 5 7 0 1.083037 11.160036 5.095511 6 7 0 2.108696 10.875575 5.924547 7 7 0 2.700862 12.490046 4.453925 8 7 0 -0.529431 7.361498 6.476604 9 7 0 3.814985 4.264229 11.912594 10 6 0 3.051103 11.699989 5.501662 11 6 0 1.454069 12.114996 4.224472 12 6 0 -0.144468 10.404109 5.144607 13 6 0 -0.084089 9.167662 4.204842 14 6 0 -1.387653 8.322020 4.372605 15 6 0 -1.376626 7.099756 3.447387 16 6 0 -1.519682 7.874239 5.800090 17 6 0 -2.201415 7.296721 8.061960 18 6 0 -0.888168 7.035721 7.764635 19 6 0 3.016086 4.736453 11.211060 20 6 0 0.111762 6.450624 8.664183 21 6 0 -0.089860 6.417297 10.052424 22 6 0 0.857265 5.852842 10.892012 23 6 0 2.034527 5.316019 10.349380 24 6 0 2.251854 5.351037 8.964599 25 6 0 1.295149 5.914801 8.134203 26 6 0 0.062857 9.644521 2.768859 27 6 0 1.203647 9.323508 2.033386 28 6 0 1.350567 9.800491 0.738768 29 6 0 0.394176 10.599684 0.128427 30 6 0 -0.749346 10.926288 0.851620 31 6 0 -0.894017 10.448222 2.145030 32 1 0 4.024365 11.736133 5.972254 33 1 0 0.792788 12.501742 3.462259 34 1 0 0.850016 7.941966 5.352326 35 1 0 -2.242498 8.956745 4.125404 36 1 0 -2.739547 7.104414 8.979630 37 1 0 -0.985683 6.851855 10.484656 38 1 0 0.697481 5.832401 11.965095 39 1 0 3.163822 4.934651 8.549074 40 1 0 1.454564 5.937056 7.061518 41 1 0 1.972606 8.706128 2.481039 42 1 0 0.543384 10.955657 -0.885229 43 1 0 -1.529824 11.547839 0.425535 44 1 0 -0.974926 11.057091 4.874122 45 1 0 -0.276425 10.078953 6.177754 46 1 0 -0.498370 6.482904 3.651089 47 1 0 -2.273728 6.494759 3.601389 48 1 0 -1.346472 7.412749 2.400485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893175 0.000000 3 F 8.733753 5.428514 0.000000 4 O 4.621972 4.241504 4.796036 0.000000 5 N 5.414237 3.858017 5.491372 2.827884 0.000000 6 N 5.918010 5.159207 6.045161 3.047645 1.349147 7 N 7.604135 5.268400 5.338117 4.416648 2.190415 8 N 2.553793 5.229310 7.394455 2.726992 4.351593 9 N 9.344848 12.619547 13.023512 8.918716 10.074141 10 C 7.198488 5.800253 5.913001 3.990544 2.080815 11 C 6.558988 3.965871 5.037102 3.753436 1.344738 12 C 4.052463 3.005773 5.794387 2.422953 1.442429 13 C 4.016675 2.878498 4.879949 1.405044 2.474880 14 C 2.853987 2.985706 5.900308 2.441658 3.831610 15 C 3.744808 3.802980 5.648876 2.946836 5.025150 16 C 1.735287 4.200179 7.172780 2.922451 4.250534 17 C 1.714940 6.302312 9.520370 4.940261 5.874747 18 C 2.541740 6.310404 8.754518 4.026003 5.293378 19 C 8.184113 11.505264 12.134481 7.885885 9.077393 20 C 3.979965 7.583806 9.424295 4.683525 5.988102 21 C 4.700463 8.667759 10.762977 5.996106 6.959904 22 C 6.075074 9.888246 11.539806 6.874519 7.862360 23 C 6.759603 10.151820 11.112237 6.676461 7.915871 24 C 6.290312 9.249870 9.821254 5.529383 7.076754 25 C 4.973013 7.936107 8.907048 4.400208 6.065570 26 C 5.254814 2.375976 3.627872 2.357673 2.958185 27 C 6.423557 3.626432 2.351183 2.647272 3.572672 28 C 7.602497 4.082148 1.346378 4.033711 4.571777 29 C 7.848461 3.620339 2.355936 4.946551 5.045835 30 C 6.926592 2.346916 3.614131 4.796957 4.628485 31 C 5.593944 1.355652 4.073115 3.684536 3.622258 32 H 7.993296 6.874456 6.524159 4.708073 3.122816 33 H 6.729179 3.345729 4.853801 4.246168 2.133525 34 H 4.077085 4.769214 5.746980 0.978850 3.236701 35 H 2.858964 2.265115 6.244413 3.361210 4.105457 36 H 2.451049 7.214458 10.600103 6.001616 6.793129 37 H 4.426898 8.677705 11.295102 6.499816 7.202980 38 H 6.776660 10.749612 12.580369 7.893302 8.701928 39 H 7.115662 9.692837 9.658096 5.724982 7.417021 40 H 4.911204 7.321496 7.914955 3.567287 5.593098 41 H 6.561667 4.514848 2.592999 2.248545 3.694382 42 H 8.887282 4.508544 2.599758 5.991413 6.008514 43 H 7.368516 2.559790 4.514131 5.766997 5.365268 44 H 4.108704 2.313054 6.128135 3.364916 2.072395 45 H 3.472750 3.844695 6.735621 2.717704 2.046491 46 H 4.221843 4.646605 5.538219 2.604087 5.144197 47 H 3.518546 4.379307 6.626875 3.933270 5.938441 48 H 4.646067 3.475186 4.927559 3.337890 5.216113 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428681 6.389681 0.000000 9 N 9.081741 11.159618 7.616890 0.000000 10 C 1.321598 1.358164 5.709049 9.847542 0.000000 11 C 2.203397 1.322046 5.621575 11.239025 2.086615 12 C 2.430501 3.595007 3.343635 9.958968 3.466766 13 C 3.268434 4.342376 2.936232 9.932567 4.233657 14 C 4.599307 5.839093 2.466974 10.019209 5.691046 15 C 5.704437 6.833320 3.156327 10.327282 6.707233 16 C 4.710481 6.397721 1.304289 8.879952 5.968040 17 C 5.996148 8.001304 2.305012 7.760184 7.316614 18 C 5.206879 7.320628 1.376171 6.856120 6.511090 19 C 8.152264 10.289628 6.471216 1.163350 9.004960 20 C 5.574365 7.804122 2.454857 5.389467 6.796845 21 C 6.461367 8.718349 3.724410 4.831537 7.647348 22 C 7.174234 9.428695 4.867730 3.509043 8.249723 23 C 7.105864 9.309514 5.075063 2.592283 8.080153 24 C 6.307371 8.456549 4.238823 3.509302 7.275983 25 C 5.491240 7.665137 2.858262 4.832204 6.594092 26 C 3.957185 4.230311 4.394356 11.253172 4.541230 27 C 4.285925 4.257655 5.157056 11.402374 4.592351 28 C 5.350035 4.781150 6.511977 12.711332 5.402321 29 C 6.050678 5.253971 7.185976 13.809653 6.094390 30 C 5.822849 5.227416 6.663072 13.695302 6.055156 31 C 4.845994 4.735314 5.331352 12.482859 5.328965 32 H 2.100625 2.150666 6.334734 9.547818 1.081667 33 H 3.230928 2.150416 6.103822 12.181891 3.146738 34 H 3.243112 4.991772 1.871849 8.084176 4.357732 35 H 5.084458 6.085142 3.317763 10.924886 6.118961 36 H 6.860076 8.892980 3.349006 7.722100 8.169896 37 H 6.823496 9.041544 4.066004 5.637485 8.039296 38 H 7.994583 10.235011 5.828120 3.490093 9.041244 39 H 6.579970 8.606310 4.881069 3.490951 7.420864 40 H 5.109752 7.162016 2.511453 5.648263 6.180088 41 H 4.072194 4.329049 4.902321 10.586739 4.387541 42 H 6.987822 5.959499 8.262293 14.807527 6.901815 43 H 6.627963 5.917296 7.425744 14.614051 6.839232 44 H 3.262678 3.967537 4.052631 10.891570 4.125050 45 H 2.527355 4.201094 2.745520 9.134497 3.762619 46 H 5.591150 6.853129 2.959126 9.580188 6.575816 47 H 6.617722 7.836889 3.472847 10.541528 7.685004 48 H 6.028960 6.810028 4.157515 11.270938 6.880145 11 12 13 14 15 11 C 0.000000 12 C 2.515770 0.000000 13 C 3.324619 1.554222 0.000000 14 C 4.741729 2.544915 1.562861 0.000000 15 C 5.811138 3.913761 2.553552 1.532997 0.000000 16 C 5.413852 2.953154 2.505731 1.501884 2.481028 17 C 7.162727 4.732636 4.781302 3.914689 4.691839 18 C 6.619506 4.331706 4.226564 3.661955 4.345263 19 C 10.280818 8.883316 8.850639 8.888964 9.227987 20 C 7.321061 5.299351 5.225551 4.916097 5.463664 21 C 8.295331 6.323316 6.462102 6.129648 6.763729 22 C 9.166615 7.399336 7.522794 7.323876 7.871943 23 C 9.169379 7.597786 7.555067 7.514599 7.902859 24 C 8.297976 6.772609 6.532882 6.569563 6.831069 25 C 7.331690 5.582479 5.284249 5.209775 5.523472 26 C 3.187087 2.502825 1.520208 2.534756 3.001390 27 C 3.557523 3.558765 2.529382 3.631771 3.688128 28 C 4.185424 4.691578 3.804258 4.784193 4.697678 29 C 4.494121 5.048806 4.347020 5.135729 5.138165 30 C 4.200499 4.366724 3.844402 4.425718 4.666244 31 C 3.551861 3.092124 2.557076 3.118734 3.625089 32 H 3.131246 4.454038 5.157537 6.595831 7.552593 33 H 1.080664 2.847596 3.526533 4.801368 5.821343 34 H 4.364758 2.663512 1.921355 2.472136 3.048941 35 H 4.863021 2.745063 2.170144 1.093044 2.158205 36 H 8.081081 5.685933 5.840124 4.953268 5.697656 37 H 8.534808 6.468561 6.753659 6.299217 7.052478 38 H 9.998034 8.253997 8.482709 8.257838 8.857734 39 H 8.554694 7.242248 6.880383 7.045075 7.164535 40 H 6.798218 5.117228 4.578741 4.582194 4.735974 41 H 3.863782 3.802595 2.722958 3.875164 3.838179 42 H 5.318125 6.093953 5.431341 6.189488 6.109499 43 H 4.863867 5.049452 4.694523 5.099557 5.379638 44 H 2.727861 1.090508 2.193506 2.811134 4.225806 45 H 3.309893 1.091115 2.181702 2.753217 4.188193 46 H 5.988426 4.210902 2.772399 2.166508 1.092399 47 H 6.772870 4.711506 3.507575 2.172276 1.092945 48 H 5.768976 4.233587 2.815854 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726415 6.610153 5.692775 0.000000 20 C 3.590448 2.535615 1.466761 4.226117 0.000000 21 C 4.716929 3.032161 2.500745 3.716796 1.403202 22 C 5.971900 4.410159 3.771767 2.451249 2.424116 23 C 6.314501 5.205639 4.263852 1.428932 2.797185 24 C 5.532192 4.942878 3.760028 2.451194 2.424733 25 C 4.148585 3.760437 2.481918 3.717147 1.402993 26 C 3.850544 6.217396 5.715597 10.202032 6.705088 27 C 4.868774 7.214293 6.515893 10.419007 7.308429 28 C 6.129092 8.515550 7.875195 11.751058 8.693012 29 C 6.577132 8.977060 8.523961 12.809242 9.494924 30 C 5.864791 8.201906 7.933823 12.641619 9.044844 31 C 4.514013 6.830176 6.574583 11.406407 7.713088 32 H 6.758723 7.926891 7.031322 8.800980 7.105741 33 H 5.676862 7.564043 7.156356 11.193154 8.008735 34 H 2.412581 4.131548 3.108343 7.020823 3.706416 35 H 2.121051 4.272452 4.332268 9.781110 5.694181 36 H 3.491443 1.081058 2.215522 6.611644 2.942263 37 H 4.824477 2.746883 2.727972 4.584403 2.163214 38 H 6.862376 5.077627 4.648240 2.673125 3.409001 39 H 6.175216 5.882382 4.631249 2.673439 3.409764 40 H 3.766964 4.026879 2.681386 4.593311 2.152999 41 H 4.889194 7.110243 6.236238 9.646784 6.839686 42 H 7.644925 10.048578 9.603925 13.824361 10.567539 43 H 6.510091 8.765730 8.639057 13.542077 9.826074 44 H 3.359274 5.080056 4.953181 9.799767 6.063414 45 H 2.559117 3.872549 3.486213 8.044695 4.415630 46 H 2.756283 4.797754 4.168790 8.517902 5.050189 47 H 2.702931 4.532666 4.420976 9.432967 5.596820 48 H 3.435155 5.726839 5.396878 10.189246 6.502772 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411227 1.403059 0.000000 24 C 2.793545 2.431378 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967974 8.999640 8.949173 7.849388 6.649531 27 C 8.626946 9.520543 9.268553 8.057355 6.989107 28 C 10.013243 10.904845 10.627425 9.395439 8.354288 29 C 10.780185 11.772923 11.622209 10.444003 9.319460 30 C 10.267459 11.363561 11.376841 10.291309 9.073642 31 C 8.911897 10.034649 10.110748 9.076580 7.823972 32 H 7.865409 8.297449 8.021007 7.270858 6.783108 33 H 9.012759 9.970620 10.030402 9.139869 8.091182 34 H 5.029802 5.920525 5.767947 4.661178 3.470790 35 H 6.797957 8.064101 8.383657 7.524503 6.151329 36 H 2.940044 4.261537 5.278860 5.290429 4.290536 37 H 1.085433 2.135515 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144949 1.084695 41 H 8.174251 8.951518 8.567815 7.305557 6.341034 42 H 11.858751 12.839028 12.658809 11.460792 10.359804 43 H 11.003316 12.152297 12.248383 11.207902 9.956664 44 H 7.008983 8.164320 8.484996 7.726782 6.498039 45 H 5.334379 6.431912 6.740067 6.042506 4.861862 46 H 6.414692 7.393624 7.255638 6.089191 4.861868 47 H 6.811104 7.960424 8.092334 7.110064 5.798244 48 H 7.818068 8.910432 8.888890 7.764419 6.488262 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507280 5.412198 6.187510 6.972812 7.047344 33 H 3.029409 3.508797 3.876246 3.858906 3.416968 34 H 3.192587 3.612350 4.998959 5.878807 5.632094 35 H 2.761867 4.048082 5.009125 5.062323 4.101982 36 H 7.271814 8.289961 9.586954 10.019028 9.199574 37 H 8.272360 9.073379 10.446764 11.099627 10.461942 38 H 9.975257 10.539586 11.924877 12.764235 12.310578 39 H 8.075255 8.096823 9.378976 10.520021 10.510157 40 H 5.840296 6.067382 7.410406 8.422130 8.265137 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383488 2.165421 1.084906 44 H 2.739430 3.977596 4.907965 4.960371 4.030945 45 H 3.453173 4.465097 5.683943 6.108619 5.413809 46 H 3.330034 3.685493 4.786081 5.491235 5.257725 47 H 4.009206 4.748957 5.679612 6.002465 5.433545 48 H 2.665091 3.207627 3.966943 4.283533 3.885935 31 32 33 34 35 31 C 0.000000 32 H 6.363713 0.000000 33 H 2.966032 4.162851 0.000000 34 H 4.428285 4.985631 4.936313 0.000000 35 H 2.822195 7.099960 4.713780 3.478327 0.000000 36 H 7.829354 8.731990 8.488222 5.171440 5.219358 37 H 9.082489 8.325775 9.186852 5.558682 6.815441 38 H 10.966875 9.046345 10.806823 6.942784 8.936765 39 H 9.374289 7.323981 9.421166 4.961536 8.060670 40 H 7.073775 6.435812 7.515831 2.703050 5.604244 41 H 3.371248 5.057591 4.094075 3.176230 4.531428 42 H 3.392062 7.729906 4.620956 6.934222 6.071509 43 H 2.137773 7.851787 3.940323 6.552803 4.572822 44 H 2.797358 5.163323 2.684248 3.641853 2.564911 45 H 4.096418 4.613597 3.793025 2.552824 3.055640 46 H 4.260105 7.310223 6.158665 2.615571 3.063796 47 H 4.433334 8.529888 6.745867 3.862378 2.517328 48 H 3.079621 7.764991 5.621534 3.717256 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324851 0.000000 38 H 4.726964 2.462525 0.000000 39 H 6.304206 4.963924 4.307898 0.000000 40 H 4.757357 4.302272 4.962781 2.477741 0.000000 41 H 8.185447 8.731992 9.991575 7.243210 5.377445 42 H 11.087161 12.184150 13.834823 11.494576 9.442848 43 H 9.714936 11.114597 13.068610 11.478522 9.188239 44 H 5.965964 7.011577 8.965279 8.253410 6.074692 45 H 4.771306 5.428316 7.243964 6.627390 4.575224 46 H 5.813991 6.860848 8.424720 6.308644 3.967735 47 H 5.432691 7.011843 8.900471 7.515349 5.116999 48 H 6.732078 8.111634 9.907422 8.018035 5.634599 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465626 5.956986 4.509842 0.000000 45 H 4.539656 7.164246 6.067673 1.773165 0.000000 46 H 3.523842 6.455149 6.092755 4.758792 4.400552 47 H 4.916980 6.925711 6.014405 4.911375 4.844927 48 H 3.563088 5.188416 4.586176 4.420198 4.745672 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327058 0.0737501 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8660049943 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8115985255 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1834. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2255 856. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1834. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3094 1479. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 A.U. after 2 cycles NFock= 2 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 -0.000000191 -0.000003021 -0.000001894 2 9 -0.000000481 -0.000001603 -0.000000944 3 9 0.000002087 0.000002635 0.000001307 4 8 0.000000641 0.000000750 0.000000364 5 7 -0.000002049 0.000000780 0.000000652 6 7 -0.000002144 0.000001419 0.000001443 7 7 -0.000003016 0.000002113 0.000001834 8 7 0.000000516 -0.000000914 -0.000000616 9 7 0.000000144 0.000001965 0.000001247 10 6 -0.000002707 0.000002251 0.000002005 11 6 -0.000002283 0.000001235 0.000001089 12 6 -0.000001469 -0.000000404 0.000000043 13 6 0.000000148 -0.000000199 -0.000000103 14 6 0.000000745 -0.000001299 -0.000000964 15 6 0.000002308 -0.000001166 -0.000001150 16 6 0.000000282 -0.000001583 -0.000001122 17 6 -0.000000359 -0.000002544 -0.000001566 18 6 -0.000000008 -0.000001391 -0.000000866 19 6 0.000000023 0.000001446 0.000000808 20 6 0.000000024 -0.000000673 -0.000000449 21 6 -0.000000689 -0.000001066 -0.000000512 22 6 -0.000000622 -0.000000400 -0.000000150 23 6 0.000000113 0.000000686 0.000000442 24 6 0.000000795 0.000001088 0.000000628 25 6 0.000000792 0.000000399 0.000000124 26 6 0.000000529 0.000000185 0.000000013 27 6 0.000001187 0.000001256 0.000000585 28 6 0.000001509 0.000001561 0.000000739 29 6 0.000001114 0.000000860 0.000000353 30 6 0.000000447 -0.000000219 -0.000000236 31 6 0.000000089 -0.000000494 -0.000000329 32 1 -0.000002997 0.000003054 0.000002495 33 1 -0.000002275 0.000000656 0.000000886 34 1 0.000000541 0.000000467 0.000000185 35 1 0.000000352 -0.000001982 -0.000001323 36 1 -0.000000698 -0.000003141 -0.000001880 37 1 -0.000001305 -0.000001880 -0.000000971 38 1 -0.000001242 -0.000000675 -0.000000221 39 1 0.000001368 0.000001938 0.000000971 40 1 0.000001327 0.000000708 0.000000201 41 1 0.000001453 0.000001843 0.000000915 42 1 0.000001366 0.000001142 0.000000480 43 1 0.000000158 -0.000000817 -0.000000552 44 1 -0.000001834 -0.000001001 -0.000000339 45 1 -0.000001714 -0.000000650 -0.000000073 46 1 0.000002707 -0.000000431 -0.000000759 47 1 0.000002724 -0.000001926 -0.000001714 48 1 0.000002595 -0.000000957 -0.000001077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003141 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000146 RMS 0.000000021 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 Trust test= 0.00D+00 RLast= 1.83D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-3.64097938D-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= 2.39759543D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000426 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 -0.00000 0.00000 -0.00000 -0.00000 3.27922 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R4 2.54429 -0.00000 0.00000 -0.00000 -0.00000 2.54429 R5 2.65515 -0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.84976 -0.00000 0.00000 -0.00000 -0.00000 1.84976 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54119 -0.00000 0.00000 -0.00000 -0.00000 2.54119 R9 2.72580 0.00000 0.00000 0.00000 0.00000 2.72580 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49830 -0.00000 0.00000 -0.00000 -0.00000 2.49830 R13 2.46475 0.00000 0.00000 0.00000 0.00000 2.46475 R14 2.60059 0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70029 -0.00000 0.00000 -0.00000 -0.00000 2.70029 R33 2.65167 0.00000 0.00000 0.00000 0.00000 2.65167 R34 2.65127 0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65140 -0.00000 0.00000 -0.00000 -0.00000 2.65140 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64971 -0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 -0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 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 1.56443 0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85047 -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 0.000034 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-6.750125D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995441 7.984301 6.706315 2 9 0 -2.014304 10.796738 2.824210 3 9 0 2.463731 9.476352 0.054273 4 8 0 1.049215 8.394198 4.507367 5 7 0 1.083037 11.160036 5.095512 6 7 0 2.108690 10.875577 5.924557 7 7 0 2.700868 12.490040 4.453931 8 7 0 -0.529430 7.361500 6.476604 9 7 0 3.814987 4.264229 11.912592 10 6 0 3.051101 11.699988 5.501673 11 6 0 1.454076 12.114990 4.224471 12 6 0 -0.144469 10.404111 5.144605 13 6 0 -0.084090 9.167663 4.204841 14 6 0 -1.387653 8.322021 4.372605 15 6 0 -1.376627 7.099756 3.447388 16 6 0 -1.519682 7.874240 5.800090 17 6 0 -2.201415 7.296721 8.061960 18 6 0 -0.888167 7.035722 7.764634 19 6 0 3.016087 4.736453 11.211059 20 6 0 0.111763 6.450625 8.664182 21 6 0 -0.089859 6.417296 10.052424 22 6 0 0.857266 5.852841 10.892010 23 6 0 2.034529 5.316020 10.349378 24 6 0 2.251855 5.351040 8.964598 25 6 0 1.295151 5.914803 8.134202 26 6 0 0.062856 9.644521 2.768858 27 6 0 1.203646 9.323508 2.033385 28 6 0 1.350566 9.800490 0.738766 29 6 0 0.394174 10.599682 0.128425 30 6 0 -0.749348 10.926286 0.851618 31 6 0 -0.894018 10.448222 2.145029 32 1 0 4.024361 11.736133 5.972272 33 1 0 0.792800 12.501734 3.462252 34 1 0 0.850015 7.941968 5.352326 35 1 0 -2.242499 8.956746 4.125403 36 1 0 -2.739547 7.104414 8.979630 37 1 0 -0.985683 6.851854 10.484656 38 1 0 0.697482 5.832399 11.965094 39 1 0 3.163824 4.934654 8.549073 40 1 0 1.454565 5.937059 7.061517 41 1 0 1.972604 8.706128 2.481038 42 1 0 0.543382 10.955654 -0.885231 43 1 0 -1.529826 11.547838 0.425533 44 1 0 -0.974926 11.057094 4.874118 45 1 0 -0.276430 10.078955 6.177752 46 1 0 -0.498370 6.482905 3.651089 47 1 0 -2.273729 6.494760 3.601390 48 1 0 -1.346473 7.412750 2.400485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893175 0.000000 3 F 8.733753 5.428514 0.000000 4 O 4.621972 4.241504 4.796036 0.000000 5 N 5.414236 3.858020 5.491375 2.827882 0.000000 6 N 5.918005 5.159210 6.045173 3.047647 1.349147 7 N 7.604134 5.268407 5.338121 4.416643 2.190415 8 N 2.553793 5.229310 7.394454 2.726991 4.351591 9 N 9.344848 12.619547 13.023511 8.918716 10.074139 10 C 7.198483 5.800258 5.913014 3.990544 2.080815 11 C 6.558989 3.965877 5.037099 3.753430 1.344738 12 C 4.052463 3.005773 5.794388 2.422953 1.442430 13 C 4.016675 2.878498 4.879949 1.405044 2.474880 14 C 2.853986 2.985706 5.900308 2.441659 3.831610 15 C 3.744808 3.802980 5.648875 2.946836 5.025150 16 C 1.735287 4.200179 7.172779 2.922451 4.250533 17 C 1.714940 6.302313 9.520369 4.940261 5.874745 18 C 2.541740 6.310405 8.754517 4.026003 5.293375 19 C 8.184113 11.505264 12.134480 7.885884 9.077390 20 C 3.979965 7.583807 9.424294 4.683525 5.988099 21 C 4.700463 8.667760 10.762977 5.996106 6.959902 22 C 6.075074 9.888247 11.539806 6.874519 7.862358 23 C 6.759603 10.151821 11.112236 6.676460 7.915868 24 C 6.290312 9.249870 9.821252 5.529382 7.076751 25 C 4.973013 7.936107 8.907046 4.400207 6.065566 26 C 5.254814 2.375976 3.627872 2.357673 2.958187 27 C 6.423556 3.626433 2.351183 2.647272 3.572675 28 C 7.602496 4.082148 1.346378 4.033711 4.571780 29 C 7.848461 3.620339 2.355936 4.946551 5.045838 30 C 6.926592 2.346916 3.614131 4.796957 4.628489 31 C 5.593944 1.355652 4.073115 3.684536 3.622261 32 H 7.993289 6.874462 6.524177 4.708075 3.122816 33 H 6.729183 3.345735 4.853789 4.246159 2.133525 34 H 4.077084 4.769214 5.746980 0.978850 3.236698 35 H 2.858964 2.265115 6.244413 3.361210 4.105458 36 H 2.451049 7.214459 10.600103 6.001615 6.793127 37 H 4.426898 8.677707 11.295103 6.499817 7.202979 38 H 6.776660 10.749614 12.580369 7.893302 8.701926 39 H 7.115662 9.692836 9.658094 5.724981 7.417016 40 H 4.911204 7.321496 7.914953 3.567285 5.593093 41 H 6.561667 4.514848 2.592999 2.248545 3.694383 42 H 8.887281 4.508544 2.599758 5.991413 6.008518 43 H 7.368517 2.559790 4.514131 5.766997 5.365272 44 H 4.108708 2.313053 6.128132 3.364916 2.072395 45 H 3.472748 3.844692 6.735622 2.717706 2.046491 46 H 4.221843 4.646605 5.538218 2.604088 5.144197 47 H 3.518545 4.379307 6.626874 3.933270 5.938441 48 H 4.646067 3.475186 4.927558 3.337891 5.216114 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428676 6.389676 0.000000 9 N 9.081736 11.159607 7.616890 0.000000 10 C 1.321598 1.358164 5.709043 9.847533 0.000000 11 C 2.203397 1.322046 5.621572 11.239019 2.086615 12 C 2.430501 3.595007 3.343636 9.958970 3.466766 13 C 3.268437 4.342376 2.936232 9.932567 4.233659 14 C 4.599307 5.839093 2.466974 10.019209 5.691046 15 C 5.704439 6.833319 3.156327 10.327281 6.707235 16 C 4.710478 6.397718 1.304290 8.879952 5.968036 17 C 5.996141 8.001300 2.305012 7.760184 7.316607 18 C 5.206873 7.320622 1.376171 6.856120 6.511083 19 C 8.152258 10.289618 6.471215 1.163350 9.004950 20 C 5.574358 7.804115 2.454857 5.389467 6.796836 21 C 6.461360 8.718342 3.724410 4.831537 7.647339 22 C 7.174227 9.428687 4.867730 3.509043 8.249713 23 C 7.105858 9.309505 5.075062 2.592283 8.080143 24 C 6.307365 8.456539 4.238822 3.509302 7.275973 25 C 5.491234 7.665127 2.858262 4.832204 6.594083 26 C 3.957192 4.230314 4.394356 11.253172 4.541237 27 C 4.285935 4.257657 5.157055 11.402373 4.592360 28 C 5.350046 4.781155 6.511977 12.711331 5.402333 29 C 6.050689 5.253979 7.185976 13.809653 6.094402 30 C 5.822857 5.227425 6.663072 13.695302 6.055166 31 C 4.846001 4.735320 5.331352 12.482859 5.328972 32 H 2.100625 2.150666 6.334728 9.547805 1.081667 33 H 3.230928 2.150416 6.103820 12.181886 3.146738 34 H 3.243111 4.991766 1.871848 8.084176 4.357728 35 H 5.084458 6.085144 3.317763 10.924886 6.118962 36 H 6.860068 8.892976 3.349006 7.722100 8.169888 37 H 6.823489 9.041540 4.066004 5.637485 8.039288 38 H 7.994576 10.235004 5.828120 3.490093 9.041235 39 H 6.579966 8.606298 4.881069 3.490952 7.420855 40 H 5.109747 7.162006 2.511453 5.648263 6.180080 41 H 4.072204 4.329048 4.902321 10.586739 4.387549 42 H 6.987833 5.959508 8.262293 14.807526 6.901829 43 H 6.627971 5.917306 7.425744 14.614051 6.839243 44 H 3.262677 3.967537 4.052634 10.891574 4.125049 45 H 2.527353 4.201094 2.745521 9.134501 3.762617 46 H 5.591153 6.853127 2.959126 9.580187 6.575817 47 H 6.617723 7.836889 3.472848 10.541527 7.685004 48 H 6.028964 6.810029 4.157515 11.270937 6.880148 11 12 13 14 15 11 C 0.000000 12 C 2.515770 0.000000 13 C 3.324617 1.554222 0.000000 14 C 4.741729 2.544915 1.562861 0.000000 15 C 5.811137 3.913761 2.553552 1.532997 0.000000 16 C 5.413851 2.953154 2.505731 1.501884 2.481028 17 C 7.162726 4.732637 4.781302 3.914689 4.691838 18 C 6.619503 4.331707 4.226564 3.661955 4.345263 19 C 10.280812 8.883317 8.850639 8.888964 9.227986 20 C 7.321057 5.299352 5.225551 4.916097 5.463664 21 C 8.295329 6.323319 6.462103 6.129648 6.763728 22 C 9.166612 7.399338 7.522794 7.323876 7.871943 23 C 9.169374 7.597787 7.555068 7.514599 7.902859 24 C 8.297969 6.772610 6.532882 6.569563 6.831069 25 C 7.331683 5.582480 5.284249 5.209774 5.523472 26 C 3.187086 2.502825 1.520208 2.534756 3.001390 27 C 3.557520 3.558765 2.529382 3.631770 3.688127 28 C 4.185423 4.691578 3.804258 4.784192 4.697677 29 C 4.494123 5.048807 4.347020 5.135729 5.138164 30 C 4.200503 4.366724 3.844402 4.425718 4.666244 31 C 3.551865 3.092123 2.557076 3.118734 3.625089 32 H 3.131246 4.454038 5.157540 6.595832 7.552595 33 H 1.080664 2.847596 3.526528 4.801367 5.821340 34 H 4.364752 2.663512 1.921355 2.472136 3.048942 35 H 4.863023 2.745062 2.170144 1.093044 2.158205 36 H 8.081081 5.685933 5.840124 4.953268 5.697655 37 H 8.534808 6.468564 6.753660 6.299218 7.052477 38 H 9.998032 8.253999 8.482710 8.257839 8.857733 39 H 8.554686 7.242248 6.880382 7.045075 7.164534 40 H 6.798210 5.117227 4.578740 4.582193 4.735973 41 H 3.863777 3.802596 2.722958 3.875164 3.838178 42 H 5.318127 6.093953 5.431341 6.189488 6.109498 43 H 4.863873 5.049452 4.694523 5.099557 5.379638 44 H 2.727863 1.090508 2.193506 2.811136 4.225807 45 H 3.309894 1.091115 2.181702 2.753215 4.188192 46 H 5.988422 4.210902 2.772399 2.166508 1.092399 47 H 6.772869 4.711506 3.507575 2.172276 1.092945 48 H 5.768975 4.233586 2.815854 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726415 6.610153 5.692775 0.000000 20 C 3.590448 2.535615 1.466761 4.226117 0.000000 21 C 4.716929 3.032161 2.500745 3.716796 1.403202 22 C 5.971900 4.410159 3.771767 2.451249 2.424116 23 C 6.314501 5.205639 4.263852 1.428932 2.797185 24 C 5.532191 4.942878 3.760028 2.451194 2.424733 25 C 4.148585 3.760437 2.481918 3.717146 1.402993 26 C 3.850544 6.217396 5.715597 10.202032 6.705088 27 C 4.868774 7.214292 6.515893 10.419007 7.308429 28 C 6.129092 8.515550 7.875195 11.751057 8.693012 29 C 6.577132 8.977060 8.523960 12.809241 9.494924 30 C 5.864791 8.201906 7.933823 12.641619 9.044845 31 C 4.514013 6.830176 6.574584 11.406407 7.713088 32 H 6.758718 7.926882 7.031313 8.800967 7.105730 33 H 5.676862 7.564046 7.156356 11.193150 8.008733 34 H 2.412581 4.131547 3.108343 7.020822 3.706415 35 H 2.121051 4.272452 4.332268 9.781110 5.694181 36 H 3.491442 1.081058 2.215522 6.611644 2.942264 37 H 4.824477 2.746883 2.727973 4.584403 2.163214 38 H 6.862376 5.077627 4.648240 2.673125 3.409001 39 H 6.175216 5.882382 4.631249 2.673439 3.409764 40 H 3.766963 4.026879 2.681386 4.593311 2.152999 41 H 4.889193 7.110242 6.236237 9.646783 6.839685 42 H 7.644924 10.048578 9.603925 13.824361 10.567539 43 H 6.510091 8.765731 8.639058 13.542077 9.826074 44 H 3.359277 5.080060 4.953185 9.799771 6.063418 45 H 2.559116 3.872549 3.486214 8.044698 4.415632 46 H 2.756283 4.797753 4.168789 8.517901 5.050189 47 H 2.702931 4.532665 4.420975 9.432966 5.596819 48 H 3.435155 5.726839 5.396878 10.189245 6.502772 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411227 1.403059 0.000000 24 C 2.793545 2.431378 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967975 8.999640 8.949173 7.849388 6.649531 27 C 8.626946 9.520543 9.268553 8.057354 6.989106 28 C 10.013243 10.904845 10.627424 9.395437 8.354287 29 C 10.780185 11.772923 11.622209 10.444002 9.319459 30 C 10.267460 11.363561 11.376841 10.291309 9.073641 31 C 8.911898 10.034650 10.110748 9.076580 7.823972 32 H 7.865397 8.297436 8.020995 7.270847 6.783098 33 H 9.012759 9.970619 10.030398 9.139862 8.091176 34 H 5.029802 5.920524 5.767947 4.661178 3.470789 35 H 6.797958 8.064102 8.383657 7.524502 6.151329 36 H 2.940044 4.261537 5.278860 5.290429 4.290537 37 H 1.085433 2.135515 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144949 1.084695 41 H 8.174251 8.951518 8.567814 7.305556 6.341033 42 H 11.858751 12.839028 12.658809 11.460790 10.359802 43 H 11.003317 12.152298 12.248383 11.207901 9.956664 44 H 7.008988 8.164325 8.485000 7.726784 6.498042 45 H 5.334382 6.431916 6.740071 6.042509 4.861864 46 H 6.414692 7.393624 7.255637 6.089190 4.861868 47 H 6.811103 7.960423 8.092333 7.110064 5.798244 48 H 7.818067 8.910432 8.888890 7.764419 6.488261 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507288 5.412210 6.187526 6.972828 7.047357 33 H 3.029402 3.508786 3.876235 3.858900 3.416967 34 H 3.192587 3.612350 4.998959 5.878807 5.632094 35 H 2.761867 4.048082 5.009125 5.062323 4.101982 36 H 7.271814 8.289961 9.586953 10.019028 9.199574 37 H 8.272361 9.073379 10.446764 11.099628 10.461944 38 H 9.975258 10.539586 11.924877 12.764236 12.310579 39 H 8.075254 8.096821 9.378974 10.520020 10.510156 40 H 5.840295 6.067380 7.410404 8.422128 8.265135 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383488 2.165420 1.084906 44 H 2.739429 3.977594 4.907963 4.960369 4.030943 45 H 3.453173 4.465098 5.683944 6.108619 5.413808 46 H 3.330034 3.685492 4.786080 5.491234 5.257725 47 H 4.009206 4.748957 5.679611 6.002464 5.433545 48 H 2.665091 3.207626 3.966942 4.283532 3.885934 31 32 33 34 35 31 C 0.000000 32 H 6.363722 0.000000 33 H 2.966032 4.162851 0.000000 34 H 4.428285 4.985628 4.936306 0.000000 35 H 2.822195 7.099961 4.713783 3.478326 0.000000 36 H 7.829354 8.731979 8.488226 5.171439 5.219358 37 H 9.082491 8.325763 9.186855 5.558682 6.815442 38 H 10.966876 9.046332 10.806824 6.942784 8.936765 39 H 9.374288 7.323971 9.421157 4.961536 8.060669 40 H 7.073774 6.435803 7.515823 2.703049 5.604244 41 H 3.371248 5.057603 4.094062 3.176230 4.531428 42 H 3.392062 7.729923 4.620951 6.934222 6.071509 43 H 2.137773 7.851799 3.940326 6.552803 4.572822 44 H 2.797355 5.163322 2.684251 3.641854 2.564913 45 H 4.096416 4.613595 3.793026 2.552826 3.055637 46 H 4.260105 7.310225 6.158659 2.615572 3.063796 47 H 4.433334 8.529889 6.745865 3.862378 2.517328 48 H 3.079621 7.764996 5.621530 3.717257 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324850 0.000000 38 H 4.726964 2.462525 0.000000 39 H 6.304206 4.963924 4.307898 0.000000 40 H 4.757358 4.302272 4.962781 2.477741 0.000000 41 H 8.185447 8.731992 9.991575 7.243208 5.377443 42 H 11.087161 12.184151 13.834823 11.494574 9.442846 43 H 9.714937 11.114599 13.068611 11.478521 9.188237 44 H 5.965969 7.011583 8.965285 8.253412 6.074693 45 H 4.771306 5.428319 7.243968 6.627393 4.575225 46 H 5.813991 6.860848 8.424719 6.308644 3.967735 47 H 5.432690 7.011842 8.900469 7.515349 5.116999 48 H 6.732078 8.111633 9.907422 8.018034 5.634598 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465624 5.956983 4.509839 0.000000 45 H 4.539658 7.164246 6.067672 1.773165 0.000000 46 H 3.523841 6.455148 6.092755 4.758793 4.400552 47 H 4.916979 6.925710 6.014404 4.911376 4.844925 48 H 3.563088 5.188415 4.586176 4.420198 4.745671 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327057 0.0737501 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8660054068 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8115989439 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= -0.000003 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 2024. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 2391 71. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2024. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2391 71. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000232 -0.000003011 -0.000001875 2 9 -0.000000497 -0.000001592 -0.000000941 3 9 0.000002139 0.000002625 0.000001280 4 8 0.000000596 0.000000785 0.000000355 5 7 -0.000002094 0.000000634 0.000000894 6 7 -0.000002293 0.000001435 0.000001213 7 7 -0.000002694 0.000002223 0.000001890 8 7 0.000000374 -0.000000881 -0.000000659 9 7 0.000000106 0.000001983 0.000001218 10 6 -0.000002727 0.000002322 0.000001930 11 6 -0.000002406 0.000001057 0.000001241 12 6 -0.000001404 -0.000000339 0.000000014 13 6 0.000000138 -0.000000136 -0.000000143 14 6 0.000000764 -0.000001287 -0.000000951 15 6 0.000002284 -0.000001129 -0.000001127 16 6 0.000000404 -0.000001659 -0.000001087 17 6 -0.000000370 -0.000002555 -0.000001566 18 6 0.000000046 -0.000001386 -0.000000892 19 6 0.000000230 0.000001335 0.000000975 20 6 0.000000024 -0.000000668 -0.000000424 21 6 -0.000000715 -0.000001043 -0.000000592 22 6 -0.000000723 -0.000000357 -0.000000093 23 6 0.000000038 0.000000717 0.000000426 24 6 0.000000797 0.000001101 0.000000460 25 6 0.000000749 0.000000416 0.000000102 26 6 0.000000497 0.000000170 0.000000009 27 6 0.000001160 0.000001259 0.000000601 28 6 0.000001434 0.000001594 0.000000759 29 6 0.000001125 0.000000863 0.000000337 30 6 0.000000467 -0.000000225 -0.000000206 31 6 0.000000167 -0.000000557 -0.000000376 32 1 -0.000003000 0.000003054 0.000002465 33 1 -0.000002314 0.000000720 0.000000832 34 1 0.000000569 0.000000431 0.000000200 35 1 0.000000359 -0.000001994 -0.000001329 36 1 -0.000000692 -0.000003144 -0.000001870 37 1 -0.000001287 -0.000001886 -0.000000968 38 1 -0.000001225 -0.000000682 -0.000000196 39 1 0.000001391 0.000001922 0.000000990 40 1 0.000001329 0.000000706 0.000000230 41 1 0.000001455 0.000001841 0.000000916 42 1 0.000001365 0.000001142 0.000000486 43 1 0.000000150 -0.000000816 -0.000000547 44 1 -0.000001833 -0.000001049 -0.000000304 45 1 -0.000001695 -0.000000603 -0.000000110 46 1 0.000002715 -0.000000434 -0.000000762 47 1 0.000002732 -0.000001936 -0.000001724 48 1 0.000002599 -0.000000966 -0.000001079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003144 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 0.000000145 RMS 0.000000022 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 Trust test= 0.00D+00 RLast= 1.79D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-6.17694873D-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= 2.39759538D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000792 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 0.00000 0.00000 0.00000 0.00000 3.27922 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R4 2.54429 0.00000 0.00000 0.00000 0.00000 2.54429 R5 2.65515 -0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.84976 0.00000 0.00000 0.00000 0.00000 1.84976 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54119 -0.00000 0.00000 0.00000 0.00000 2.54119 R9 2.72580 -0.00000 0.00000 -0.00000 -0.00000 2.72580 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49830 0.00000 0.00000 0.00000 0.00000 2.49830 R13 2.46475 -0.00000 0.00000 -0.00000 -0.00000 2.46475 R14 2.60059 0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 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2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65140 0.00000 0.00000 0.00000 0.00000 2.65140 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64971 0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 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 1.56443 -0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85047 0.00000 0.00000 0.00000 0.00000 1.85047 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11243 0.00000 0.00000 0.00000 0.00000 2.11243 A5 2.25108 0.00000 0.00000 -0.00000 -0.00000 2.25108 A6 1.78642 0.00000 0.00000 0.00000 0.00000 1.78642 A7 1.78448 -0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96125 0.00000 0.00000 0.00000 0.00000 1.96125 A9 2.01067 0.00000 0.00000 0.00000 0.00000 2.01067 A10 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15103 -0.00000 0.00000 -0.00000 -0.00000 2.15103 A12 1.92756 0.00000 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 1.94258 -0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90267 0.00000 0.00000 -0.00000 -0.00000 1.90267 A17 1.86640 -0.00000 0.00000 0.00000 0.00000 1.86640 A18 1.93475 0.00000 0.00000 -0.00000 -0.00000 1.93475 A19 1.91788 -0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89779 -0.00000 0.00000 -0.00000 -0.00000 1.89779 A21 1.91674 -0.00000 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0.03241 D103 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D104 3.13693 0.00000 0.00000 -0.00000 -0.00000 3.13693 D105 -0.02773 -0.00000 0.00000 -0.00000 -0.00000 -0.02773 D106 3.10241 -0.00000 0.00000 -0.00000 -0.00000 3.10241 D107 -3.13141 -0.00000 0.00000 0.00000 0.00000 -3.13141 D108 -0.00128 -0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.13922 -0.00000 0.00000 -0.00000 -0.00000 3.13922 D110 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D111 0.00334 -0.00000 0.00000 0.00000 0.00000 0.00334 D112 -3.13584 0.00000 0.00000 0.00000 0.00000 -3.13584 D113 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D114 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D115 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 D116 3.14016 -0.00000 0.00000 0.00000 0.00000 3.14016 D117 0.00061 0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D120 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13079 -0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000058 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.751112D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995441 7.984301 6.706315 2 9 0 -2.014302 10.796737 2.824212 3 9 0 2.463736 9.476357 0.054277 4 8 0 1.049215 8.394195 4.507367 5 7 0 1.083035 11.160037 5.095509 6 7 0 2.108699 10.875574 5.924540 7 7 0 2.700857 12.490051 4.453921 8 7 0 -0.529431 7.361497 6.476604 9 7 0 3.814984 4.264227 11.912594 10 6 0 3.051103 11.699991 5.501653 11 6 0 1.454063 12.115000 4.224472 12 6 0 -0.144467 10.404108 5.144608 13 6 0 -0.084089 9.167661 4.204842 14 6 0 -1.387653 8.322019 4.372605 15 6 0 -1.376625 7.099755 3.447387 16 6 0 -1.519682 7.874238 5.800090 17 6 0 -2.201415 7.296721 8.061960 18 6 0 -0.888168 7.035721 7.764635 19 6 0 3.016085 4.736451 11.211061 20 6 0 0.111762 6.450623 8.664183 21 6 0 -0.089859 6.417300 10.052425 22 6 0 0.857266 5.852844 10.892012 23 6 0 2.034526 5.316017 10.349380 24 6 0 2.251851 5.351032 8.964600 25 6 0 1.295147 5.914796 8.134203 26 6 0 0.062858 9.644520 2.768860 27 6 0 1.203649 9.323509 2.033388 28 6 0 1.350570 9.800493 0.738770 29 6 0 0.394178 10.599686 0.128429 30 6 0 -0.749344 10.926288 0.851621 31 6 0 -0.894016 10.448222 2.145031 32 1 0 4.024367 11.736136 5.972241 33 1 0 0.792777 12.501748 3.462263 34 1 0 0.850016 7.941964 5.352326 35 1 0 -2.242498 8.956744 4.125403 36 1 0 -2.739547 7.104415 8.979630 37 1 0 -0.985681 6.851862 10.484657 38 1 0 0.697483 5.832406 11.965096 39 1 0 3.163818 4.934643 8.549074 40 1 0 1.454560 5.937048 7.061517 41 1 0 1.972607 8.706129 2.481041 42 1 0 0.543388 10.955659 -0.885227 43 1 0 -1.529822 11.547840 0.425536 44 1 0 -0.974927 11.057088 4.874125 45 1 0 -0.276422 10.078951 6.177755 46 1 0 -0.498369 6.482903 3.651089 47 1 0 -2.273727 6.494758 3.601389 48 1 0 -1.346471 7.412749 2.400485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893174 0.000000 3 F 8.733754 5.428514 0.000000 4 O 4.621972 4.241504 4.796035 0.000000 5 N 5.414237 3.858015 5.491369 2.827886 0.000000 6 N 5.918013 5.159205 6.045151 3.047643 1.349147 7 N 7.604135 5.268395 5.338112 4.416651 2.190415 8 N 2.553793 5.229310 7.394455 2.726992 4.351595 9 N 9.344848 12.619547 13.023512 8.918716 10.074145 10 C 7.198490 5.800249 5.912990 3.990545 2.080816 11 C 6.558986 3.965867 5.037102 3.753441 1.344738 12 C 4.052462 3.005774 5.794386 2.422953 1.442429 13 C 4.016675 2.878498 4.879948 1.405044 2.474880 14 C 2.853987 2.985706 5.900309 2.441658 3.831611 15 C 3.744809 3.802980 5.648877 2.946835 5.025150 16 C 1.735287 4.200179 7.172781 2.922452 4.250536 17 C 1.714940 6.302312 9.520370 4.940261 5.874748 18 C 2.541740 6.310404 8.754518 4.026003 5.293379 19 C 8.184113 11.505264 12.134481 7.885885 9.077396 20 C 3.979965 7.583806 9.424295 4.683525 5.988104 21 C 4.700463 8.667757 10.762975 5.996105 6.959903 22 C 6.075074 9.888245 11.539805 6.874518 7.862361 23 C 6.759603 10.151821 11.112236 6.676461 7.915874 24 C 6.290312 9.249871 9.821255 5.529384 7.076760 25 C 4.973013 7.936108 8.907049 4.400209 6.065576 26 C 5.254814 2.375976 3.627872 2.357673 2.958183 27 C 6.423557 3.626432 2.351183 2.647272 3.572670 28 C 7.602497 4.082148 1.346378 4.033710 4.571774 29 C 7.848461 3.620339 2.355936 4.946551 5.045831 30 C 6.926592 2.346916 3.614131 4.796956 4.628481 31 C 5.593944 1.355652 4.073115 3.684536 3.622255 32 H 7.993300 6.874452 6.524145 4.708073 3.122816 33 H 6.729175 3.345724 4.853809 4.246174 2.133525 34 H 4.077085 4.769215 5.746979 0.978850 3.236703 35 H 2.858964 2.265115 6.244414 3.361210 4.105457 36 H 2.451050 7.214458 10.600104 6.001616 6.793129 37 H 4.426898 8.677703 11.295100 6.499814 7.202977 38 H 6.776660 10.749611 12.580367 7.893301 8.701927 39 H 7.115662 9.692839 9.658098 5.724984 7.417028 40 H 4.911204 7.321498 7.914958 3.567290 5.593106 41 H 6.561667 4.514848 2.592999 2.248545 3.694380 42 H 8.887282 4.508544 2.599758 5.991413 6.008510 43 H 7.368516 2.559789 4.514131 5.766997 5.365264 44 H 4.108700 2.313056 6.128136 3.364916 2.072395 45 H 3.472751 3.844697 6.735619 2.717703 2.046492 46 H 4.221844 4.646606 5.538221 2.604086 5.144198 47 H 3.518547 4.379307 6.626877 3.933269 5.938441 48 H 4.646068 3.475186 4.927560 3.337889 5.216113 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428685 6.389685 0.000000 9 N 9.081746 11.159627 7.616890 0.000000 10 C 1.321598 1.358164 5.709053 9.847551 0.000000 11 C 2.203397 1.322046 5.621578 11.239031 2.086615 12 C 2.430501 3.595007 3.343635 9.958967 3.466766 13 C 3.268432 4.342377 2.936233 9.932567 4.233656 14 C 4.599307 5.839094 2.466974 10.019209 5.691046 15 C 5.704436 6.833320 3.156327 10.327282 6.707232 16 C 4.710484 6.397723 1.304289 8.879952 5.968043 17 C 5.996152 8.001306 2.305012 7.760184 7.316619 18 C 5.206884 7.320632 1.376171 6.856120 6.511096 19 C 8.152269 10.289637 6.471216 1.163350 9.004969 20 C 5.574370 7.804128 2.454857 5.389467 6.796852 21 C 6.461370 8.718351 3.724410 4.831537 7.647352 22 C 7.174237 9.428699 4.867730 3.509044 8.249728 23 C 7.105870 9.309522 5.075063 2.592283 8.080161 24 C 6.307378 8.456560 4.238823 3.509303 7.275993 25 C 5.491248 7.665147 2.858262 4.832204 6.594102 26 C 3.957180 4.230309 4.394356 11.253172 4.541225 27 C 4.285918 4.257652 5.157056 11.402373 4.592344 28 C 5.350026 4.781145 6.511978 12.711331 5.402311 29 C 6.050670 5.253963 7.185976 13.809653 6.094380 30 C 5.822842 5.227409 6.663072 13.695301 6.055148 31 C 4.845990 4.735308 5.331352 12.482859 5.328959 32 H 2.100625 2.150666 6.334740 9.547830 1.081667 33 H 3.230928 2.150416 6.103824 12.181895 3.146738 34 H 3.243113 4.991777 1.871849 8.084176 4.357735 35 H 5.084458 6.085140 3.317763 10.924886 6.118961 36 H 6.860081 8.892981 3.349006 7.722100 8.169900 37 H 6.823497 9.041544 4.066003 5.637485 8.039298 38 H 7.994585 10.235013 5.828120 3.490093 9.041248 39 H 6.579979 8.606324 4.881070 3.490951 7.420877 40 H 5.109761 7.162029 2.511454 5.648263 6.180100 41 H 4.072186 4.329049 4.902321 10.586739 4.387535 42 H 6.987814 5.959490 8.262294 14.807526 6.901804 43 H 6.627958 5.917287 7.425744 14.614051 6.839224 44 H 3.262679 3.967536 4.052629 10.891568 4.125050 45 H 2.527356 4.201094 2.745520 9.134495 3.762620 46 H 5.591149 6.853131 2.959126 9.580188 6.575815 47 H 6.617722 7.836889 3.472847 10.541528 7.685003 48 H 6.028958 6.810026 4.157515 11.270938 6.880142 11 12 13 14 15 11 C 0.000000 12 C 2.515770 0.000000 13 C 3.324621 1.554222 0.000000 14 C 4.741729 2.544915 1.562861 0.000000 15 C 5.811139 3.913760 2.553551 1.532996 0.000000 16 C 5.413852 2.953154 2.505731 1.501884 2.481028 17 C 7.162726 4.732635 4.781302 3.914689 4.691839 18 C 6.619508 4.331705 4.226563 3.661955 4.345264 19 C 10.280823 8.883315 8.850639 8.888964 9.227987 20 C 7.321064 5.299350 5.225550 4.916097 5.463664 21 C 8.295331 6.323313 6.462101 6.129648 6.763729 22 C 9.166616 7.399333 7.522792 7.323876 7.871944 23 C 9.169384 7.597785 7.555067 7.514599 7.902859 24 C 8.297984 6.772610 6.532883 6.569563 6.831069 25 C 7.331697 5.582481 5.284250 5.209775 5.523471 26 C 3.187087 2.502825 1.520208 2.534756 3.001390 27 C 3.557524 3.558764 2.529382 3.631771 3.688129 28 C 4.185424 4.691577 3.804258 4.784193 4.697680 29 C 4.494118 5.048806 4.347020 5.135730 5.138166 30 C 4.200495 4.366724 3.844402 4.425719 4.666245 31 C 3.551858 3.092124 2.557076 3.118734 3.625090 32 H 3.131246 4.454038 5.157536 6.595831 7.552592 33 H 1.080664 2.847596 3.526536 4.801368 5.821345 34 H 4.364763 2.663512 1.921355 2.472136 3.048941 35 H 4.863019 2.745063 2.170144 1.093044 2.158205 36 H 8.081080 5.685931 5.840124 4.953268 5.697656 37 H 8.534805 6.468556 6.753656 6.299216 7.052478 38 H 9.998033 8.253993 8.482707 8.257838 8.857734 39 H 8.554705 7.242250 6.880385 7.045076 7.164534 40 H 6.798229 5.117231 4.578744 4.582195 4.735972 41 H 3.863785 3.802594 2.722958 3.875164 3.838180 42 H 5.318122 6.093952 5.431341 6.189489 6.109500 43 H 4.863861 5.049452 4.694523 5.099558 5.379639 44 H 2.727860 1.090508 2.193505 2.811133 4.225805 45 H 3.309892 1.091115 2.181702 2.753218 4.188193 46 H 5.988428 4.210901 2.772399 2.166508 1.092399 47 H 6.772870 4.711506 3.507575 2.172276 1.092945 48 H 5.768976 4.233586 2.815854 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726415 6.610153 5.692775 0.000000 20 C 3.590448 2.535615 1.466761 4.226117 0.000000 21 C 4.716928 3.032161 2.500745 3.716797 1.403202 22 C 5.971899 4.410159 3.771767 2.451249 2.424116 23 C 6.314501 5.205639 4.263852 1.428932 2.797185 24 C 5.532192 4.942878 3.760028 2.451194 2.424733 25 C 4.148585 3.760436 2.481918 3.717147 1.402993 26 C 3.850544 6.217395 5.715597 10.202032 6.705088 27 C 4.868775 7.214292 6.515893 10.419007 7.308429 28 C 6.129093 8.515550 7.875195 11.751057 8.693012 29 C 6.577133 8.977060 8.523961 12.809241 9.494924 30 C 5.864792 8.201906 7.933823 12.641619 9.044844 31 C 4.514013 6.830176 6.574583 11.406407 7.713088 32 H 6.758726 7.926897 7.031329 8.800992 7.105750 33 H 5.676862 7.564040 7.156356 11.193159 8.008737 34 H 2.412582 4.131548 3.108343 7.020822 3.706416 35 H 2.121051 4.272452 4.332268 9.781110 5.694181 36 H 3.491443 1.081058 2.215522 6.611644 2.942263 37 H 4.824477 2.746884 2.727972 4.584403 2.163214 38 H 6.862375 5.077627 4.648240 2.673125 3.409001 39 H 6.175217 5.882382 4.631249 2.673439 3.409764 40 H 3.766964 4.026879 2.681386 4.593311 2.152999 41 H 4.889194 7.110243 6.236238 9.646784 6.839686 42 H 7.644925 10.048578 9.603925 13.824361 10.567539 43 H 6.510092 8.765730 8.639057 13.542077 9.826074 44 H 3.359272 5.080052 4.953178 9.799765 6.063411 45 H 2.559119 3.872548 3.486212 8.044692 4.415629 46 H 2.756283 4.797755 4.168790 8.517902 5.050189 47 H 2.702931 4.532667 4.420976 9.432967 5.596820 48 H 3.435155 5.726840 5.396879 10.189245 6.502772 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967973 8.999638 8.949173 7.849389 6.649533 27 C 8.626944 9.520542 9.268553 8.057356 6.989109 28 C 10.013242 10.904844 10.627425 9.395440 8.354289 29 C 10.780183 11.772922 11.622209 10.444004 9.319462 30 C 10.267458 11.363560 11.376841 10.291310 9.073643 31 C 8.911895 10.034648 10.110748 9.076581 7.823974 32 H 7.865416 8.297457 8.021018 7.270871 6.783120 33 H 9.012757 9.970619 10.030406 9.139876 8.091189 34 H 5.029801 5.920524 5.767947 4.661179 3.470791 35 H 6.797957 8.064101 8.383657 7.524503 6.151329 36 H 2.940045 4.261537 5.278860 5.290428 4.290536 37 H 1.085433 2.135516 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144950 1.084695 41 H 8.174250 8.951517 8.567815 7.305558 6.341036 42 H 11.858749 12.839026 12.658809 11.460793 10.359805 43 H 11.003314 12.152296 12.248382 11.207902 9.956665 44 H 7.008978 8.164316 8.484994 7.726781 6.498039 45 H 5.334376 6.431909 6.740065 6.042506 4.861862 46 H 6.414693 7.393625 7.255638 6.089190 4.861867 47 H 6.811105 7.960425 8.092334 7.110063 5.798243 48 H 7.818068 8.910432 8.888890 7.764419 6.488261 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507273 5.412189 6.187498 6.972800 7.047334 33 H 3.029412 3.508804 3.876252 3.858909 3.416967 34 H 3.192587 3.612350 4.998958 5.878807 5.632094 35 H 2.761867 4.048082 5.009125 5.062324 4.101983 36 H 7.271814 8.289961 9.586954 10.019028 9.199574 37 H 8.272357 9.073376 10.446761 11.099624 10.461940 38 H 9.975255 10.539584 11.924875 12.764233 12.310575 39 H 8.075257 8.096825 9.378978 10.520023 10.510159 40 H 5.840299 6.067385 7.410409 8.422133 8.265139 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383488 2.165421 1.084906 44 H 2.739431 3.977597 4.907966 4.960373 4.030947 45 H 3.453173 4.465096 5.683942 6.108618 5.413810 46 H 3.330034 3.685494 4.786082 5.491237 5.257726 47 H 4.009207 4.748958 5.679613 6.002467 5.433546 48 H 2.665092 3.207628 3.966945 4.283534 3.885936 31 32 33 34 35 31 C 0.000000 32 H 6.363706 0.000000 33 H 2.966031 4.162851 0.000000 34 H 4.428286 4.985633 4.936319 0.000000 35 H 2.822195 7.099960 4.713778 3.478327 0.000000 36 H 7.829353 8.731997 8.488219 5.171440 5.219358 37 H 9.082487 8.325780 9.186846 5.558681 6.815440 38 H 10.966873 9.046352 10.806820 6.942783 8.936764 39 H 9.374291 7.323996 9.421176 4.961538 8.060670 40 H 7.073778 6.435826 7.515841 2.703053 5.604245 41 H 3.371248 5.057582 4.094083 3.176229 4.531428 42 H 3.392062 7.729892 4.620958 6.934222 6.071510 43 H 2.137773 7.851777 3.940320 6.552803 4.572822 44 H 2.797359 5.163324 2.684246 3.641853 2.564910 45 H 4.096419 4.613598 3.793023 2.552824 3.055642 46 H 4.260105 7.310222 6.158669 2.615570 3.063796 47 H 4.433335 8.529887 6.745868 3.862378 2.517328 48 H 3.079621 7.764987 5.621536 3.717256 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324852 0.000000 38 H 4.726964 2.462525 0.000000 39 H 6.304205 4.963924 4.307898 0.000000 40 H 4.757356 4.302272 4.962781 2.477742 0.000000 41 H 8.185447 8.731989 9.991572 7.243212 5.377448 42 H 11.087161 12.184148 13.834821 11.494578 9.442851 43 H 9.714936 11.114595 13.068608 11.478524 9.188241 44 H 5.965960 7.011570 8.965274 8.253411 6.074694 45 H 4.771305 5.428311 7.243960 6.627391 4.575226 46 H 5.813992 6.860849 8.424721 6.308643 3.967733 47 H 5.432693 7.011845 8.900472 7.515348 5.116997 48 H 6.732079 8.111634 9.907423 8.018034 5.634598 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465626 5.956987 4.509843 0.000000 45 H 4.539655 7.164245 6.067674 1.773165 0.000000 46 H 3.523843 6.455150 6.092756 4.758791 4.400552 47 H 4.916981 6.925712 6.014406 4.911374 4.844928 48 H 3.563089 5.188418 4.586177 4.420198 4.745673 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327059 0.0737501 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8660233024 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8116168262 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= 0.000006 0.000000 -0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1649. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3571 1028. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1649. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2822 1528. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 A.U. after 2 cycles NFock= 2 Conv=0.87D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000198 -0.000003017 -0.000001892 2 9 -0.000000506 -0.000001596 -0.000000889 3 9 0.000002052 0.000002638 0.000001335 4 8 0.000000672 0.000000692 0.000000409 5 7 -0.000001980 0.000000865 0.000000557 6 7 -0.000002110 0.000001404 0.000001583 7 7 -0.000003163 0.000002090 0.000001801 8 7 0.000000575 -0.000000934 -0.000000534 9 7 0.000000090 0.000002000 0.000001199 10 6 -0.000002703 0.000002211 0.000002008 11 6 -0.000002239 0.000001291 0.000001006 12 6 -0.000001503 -0.000000407 0.000000052 13 6 0.000000130 -0.000000247 -0.000000074 14 6 0.000000768 -0.000001298 -0.000000995 15 6 0.000002309 -0.000001186 -0.000001178 16 6 0.000000262 -0.000001541 -0.000001136 17 6 -0.000000287 -0.000002558 -0.000001554 18 6 -0.000000009 -0.000001404 -0.000000855 19 6 0.000000362 0.000001237 0.000001112 20 6 0.000000016 -0.000000678 -0.000000466 21 6 -0.000000683 -0.000001063 -0.000000615 22 6 -0.000000900 -0.000000273 -0.000000058 23 6 0.000000006 0.000000753 0.000000309 24 6 0.000000831 0.000001107 0.000000355 25 6 0.000000679 0.000000465 0.000000161 26 6 0.000000510 0.000000191 0.000000022 27 6 0.000001212 0.000001257 0.000000556 28 6 0.000001532 0.000001567 0.000000689 29 6 0.000001116 0.000000846 0.000000382 30 6 0.000000449 -0.000000215 -0.000000259 31 6 0.000000108 -0.000000502 -0.000000367 32 1 -0.000003004 0.000003054 0.000002513 33 1 -0.000002248 0.000000629 0.000000915 34 1 0.000000509 0.000000501 0.000000160 35 1 0.000000349 -0.000001963 -0.000001328 36 1 -0.000000712 -0.000003138 -0.000001905 37 1 -0.000001280 -0.000001904 -0.000000958 38 1 -0.000001213 -0.000000702 -0.000000181 39 1 0.000001414 0.000001918 0.000000994 40 1 0.000001351 0.000000697 0.000000220 41 1 0.000001452 0.000001847 0.000000915 42 1 0.000001364 0.000001139 0.000000483 43 1 0.000000161 -0.000000819 -0.000000548 44 1 -0.000001841 -0.000000979 -0.000000343 45 1 -0.000001722 -0.000000676 -0.000000064 46 1 0.000002709 -0.000000429 -0.000000754 47 1 0.000002721 -0.000001919 -0.000001706 48 1 0.000002594 -0.000000954 -0.000001076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003163 RMS 0.000001348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000329 RMS 0.000000049 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= 5.23D-11 DEPred=-1.75D-12 R=-2.99D+01 Trust test=-2.99D+01 RLast= 3.17D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-2.46735223D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.39759547D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001312 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 -0.00000 0.00000 -0.00000 -0.00000 3.27922 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R4 2.54429 -0.00000 0.00000 -0.00000 -0.00000 2.54428 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.84976 -0.00000 0.00000 -0.00000 -0.00000 1.84976 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54119 -0.00000 0.00000 -0.00000 -0.00000 2.54119 R9 2.72580 0.00000 0.00000 0.00000 0.00000 2.72580 R10 2.49746 -0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49830 -0.00000 0.00000 -0.00000 -0.00000 2.49830 R13 2.46475 0.00000 0.00000 0.00000 0.00000 2.46475 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06076 0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70029 0.00000 0.00000 0.00000 0.00000 2.70029 R33 2.65167 -0.00000 0.00000 0.00000 0.00000 2.65167 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65140 0.00000 0.00000 0.00000 0.00000 2.65140 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64971 0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 -0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 -0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 -0.00000 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 1.56443 -0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85047 -0.00000 0.00000 -0.00000 -0.00000 1.85047 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11243 -0.00000 0.00000 -0.00000 -0.00000 2.11243 A5 2.25108 -0.00000 0.00000 0.00000 0.00000 2.25108 A6 1.78642 -0.00000 0.00000 -0.00000 -0.00000 1.78642 A7 1.78448 0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96125 -0.00000 0.00000 -0.00000 -0.00000 1.96125 A9 2.01067 -0.00000 0.00000 -0.00000 -0.00000 2.01067 A10 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A11 2.15103 0.00000 0.00000 0.00000 0.00000 2.15103 A12 1.92756 -0.00000 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 1.94258 0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90267 -0.00000 0.00000 0.00000 0.00000 1.90267 A17 1.86640 0.00000 0.00000 -0.00000 -0.00000 1.86640 A18 1.93475 -0.00000 0.00000 0.00000 0.00000 1.93475 A19 1.91788 0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89779 0.00000 0.00000 0.00000 0.00000 1.89779 A21 1.91674 0.00000 0.00000 -0.00000 -0.00000 1.91674 A22 1.93029 -0.00000 0.00000 0.00000 0.00000 1.93029 A23 1.87349 0.00000 0.00000 0.00000 0.00000 1.87349 A24 1.91044 0.00000 0.00000 -0.00000 -0.00000 1.91044 A25 1.90219 -0.00000 0.00000 0.00000 0.00000 1.90219 A26 1.93024 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A27 1.93973 0.00000 0.00000 0.00000 0.00000 1.93973 A28 1.91418 0.00000 0.00000 -0.00000 -0.00000 1.91418 A29 1.89003 -0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91405 -0.00000 0.00000 -0.00000 -0.00000 1.91405 A31 1.90935 -0.00000 0.00000 0.00000 0.00000 1.90935 A32 1.89582 0.00000 0.00000 -0.00000 -0.00000 1.89582 A33 1.92139 -0.00000 0.00000 -0.00000 -0.00000 1.92139 A34 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A35 1.92829 -0.00000 0.00000 -0.00000 -0.00000 1.92829 A36 1.89764 0.00000 0.00000 0.00000 0.00000 1.89764 A37 1.89452 0.00000 0.00000 0.00000 0.00000 1.89452 A38 1.89240 0.00000 0.00000 0.00000 0.00000 1.89240 A39 1.98203 -0.00000 0.00000 0.00000 0.00000 1.98203 A40 2.15581 0.00000 0.00000 -0.00000 -0.00000 2.15581 A41 2.14534 -0.00000 0.00000 0.00000 0.00000 2.14534 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10815 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A44 2.24822 0.00000 0.00000 0.00000 0.00000 2.24822 A45 1.99045 0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08372 -0.00000 0.00000 -0.00000 -0.00000 2.08372 A47 2.20894 0.00000 0.00000 0.00000 0.00000 2.20895 A48 2.11562 0.00000 0.00000 0.00000 0.00000 2.11562 A49 2.08943 -0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07813 0.00000 0.00000 -0.00000 -0.00000 2.07813 A51 2.10696 0.00000 0.00000 0.00000 0.00000 2.10696 A52 2.09791 0.00000 0.00000 0.00000 0.00000 2.09791 A53 2.07814 -0.00000 0.00000 -0.00000 -0.00000 2.07814 A54 2.08860 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A55 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A56 2.09302 -0.00000 0.00000 -0.00000 -0.00000 2.09302 A57 2.09247 0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09348 0.00000 0.00000 0.00000 0.00000 2.09348 A59 2.09722 -0.00000 0.00000 -0.00000 -0.00000 2.09722 A60 2.08824 -0.00000 0.00000 -0.00000 -0.00000 2.08824 A61 2.09302 -0.00000 0.00000 0.00000 0.00000 2.09302 A62 2.10192 0.00000 0.00000 0.00000 0.00000 2.10192 A63 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A64 2.08254 0.00000 0.00000 0.00000 0.00000 2.08254 A65 2.09345 -0.00000 0.00000 -0.00000 -0.00000 2.09345 A66 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A67 2.13671 -0.00000 0.00000 -0.00000 -0.00000 2.13671 A68 2.04572 0.00000 0.00000 0.00000 0.00000 2.04572 A69 2.09382 -0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08747 0.00000 0.00000 0.00000 0.00000 2.08747 A71 2.10189 0.00000 0.00000 -0.00000 -0.00000 2.10189 A72 2.07048 -0.00000 0.00000 0.00000 0.00000 2.07048 A73 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A74 2.13573 -0.00000 0.00000 -0.00000 -0.00000 2.13573 A75 2.06327 0.00000 0.00000 0.00000 0.00000 2.06327 A76 2.10042 -0.00000 0.00000 -0.00000 -0.00000 2.10042 A77 2.11950 -0.00000 0.00000 -0.00000 -0.00000 2.11950 A78 2.08233 -0.00000 0.00000 -0.00000 -0.00000 2.08233 A79 2.11929 0.00000 0.00000 -0.00000 -0.00000 2.11929 A80 2.08156 0.00000 0.00000 0.00000 0.00000 2.08156 A81 2.08326 -0.00000 0.00000 -0.00000 -0.00000 2.08326 A82 2.05437 0.00000 0.00000 0.00000 0.00000 2.05437 A83 2.14550 -0.00000 0.00000 -0.00000 -0.00000 2.14550 A84 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14206 -0.00000 0.00000 -0.00000 -0.00000 3.14206 D1 0.00074 -0.00000 0.00000 -0.00000 -0.00000 0.00074 D2 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D3 0.00746 0.00000 0.00000 -0.00000 -0.00000 0.00746 D4 -3.10984 0.00000 0.00000 0.00000 0.00000 -3.10984 D5 1.28385 0.00000 0.00000 0.00000 0.00000 1.28385 D6 -0.82652 -0.00000 0.00000 0.00000 0.00000 -0.82652 D7 -2.93370 -0.00000 0.00000 0.00000 0.00000 -2.93370 D8 0.00848 -0.00000 0.00000 -0.00000 -0.00000 0.00848 D9 3.06138 0.00000 0.00000 0.00000 0.00000 3.06138 D10 -0.01004 0.00000 0.00000 0.00000 0.00000 -0.01004 D11 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D12 -3.05385 -0.00000 0.00000 -0.00000 -0.00000 -3.05385 D13 0.09595 -0.00000 0.00000 -0.00000 -0.00000 0.09595 D14 -1.55451 -0.00000 0.00000 -0.00002 -0.00002 -1.55453 D15 2.58923 -0.00000 0.00000 -0.00002 -0.00002 2.58921 D16 0.54034 -0.00000 0.00000 -0.00002 -0.00002 0.54032 D17 1.47964 -0.00000 0.00000 -0.00001 -0.00001 1.47963 D18 -0.65980 -0.00000 0.00000 -0.00001 -0.00001 -0.65982 D19 -2.70870 -0.00000 0.00000 -0.00002 -0.00002 -2.70871 D20 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00449 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D23 -3.13479 0.00000 0.00000 0.00000 0.00000 -3.13479 D24 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D25 3.13966 0.00000 0.00000 0.00000 0.00000 3.13966 D26 -0.00881 0.00000 0.00000 0.00000 0.00000 -0.00881 D27 3.13451 0.00000 0.00000 0.00000 0.00000 3.13451 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13811 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-5.746231D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995440 7.984304 6.706316 2 9 0 -2.014304 10.796739 2.824210 3 9 0 2.463726 9.476346 0.054268 4 8 0 1.049215 8.394202 4.507368 5 7 0 1.083038 11.160038 5.095512 6 7 0 2.108687 10.875584 5.924564 7 7 0 2.700874 12.490037 4.453932 8 7 0 -0.529429 7.361503 6.476605 9 7 0 3.814985 4.264223 11.912591 10 6 0 3.051100 11.699991 5.501681 11 6 0 1.454083 12.114987 4.224467 12 6 0 -0.144469 10.404115 5.144603 13 6 0 -0.084090 9.167666 4.204841 14 6 0 -1.387652 8.322023 4.372606 15 6 0 -1.376626 7.099757 3.447390 16 6 0 -1.519681 7.874243 5.800092 17 6 0 -2.201413 7.296723 8.061961 18 6 0 -0.888166 7.035725 7.764635 19 6 0 3.016087 4.736448 11.211058 20 6 0 0.111764 6.450626 8.664183 21 6 0 -0.089862 6.417289 10.052423 22 6 0 0.857263 5.852832 10.892010 23 6 0 2.034529 5.316017 10.349378 24 6 0 2.251859 5.351045 8.964598 25 6 0 1.295155 5.914810 8.134203 26 6 0 0.062855 9.644521 2.768857 27 6 0 1.203644 9.323506 2.033383 28 6 0 1.350562 9.800485 0.738763 29 6 0 0.394170 10.599677 0.128422 30 6 0 -0.749351 10.926283 0.851616 31 6 0 -0.894019 10.448221 2.145028 32 1 0 4.024357 11.736139 5.972285 33 1 0 0.792811 12.501726 3.462242 34 1 0 0.850016 7.941972 5.352327 35 1 0 -2.242498 8.956748 4.125404 36 1 0 -2.739546 7.104415 8.979630 37 1 0 -0.985689 6.851841 10.484656 38 1 0 0.697475 5.832383 11.965093 39 1 0 3.163830 4.934665 8.549073 40 1 0 1.454572 5.937072 7.061518 41 1 0 1.972603 8.706127 2.481036 42 1 0 0.543376 10.955647 -0.885235 43 1 0 -1.529829 11.547835 0.425531 44 1 0 -0.974925 11.057098 4.874115 45 1 0 -0.276431 10.078960 6.177750 46 1 0 -0.498369 6.482906 3.651091 47 1 0 -2.273728 6.494761 3.601393 48 1 0 -1.346474 7.412750 2.400486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893175 0.000000 3 F 8.733751 5.428514 0.000000 4 O 4.621972 4.241504 4.796037 0.000000 5 N 5.414236 3.858020 5.491380 2.827880 0.000000 6 N 5.918001 5.159211 6.045188 3.047652 1.349147 7 N 7.604134 5.268410 5.338128 4.416639 2.190414 8 N 2.553793 5.229311 7.394454 2.726991 4.351590 9 N 9.344848 12.619550 13.023515 8.918718 10.074144 10 C 7.198481 5.800261 5.913029 3.990545 2.080815 11 C 6.558991 3.965879 5.037098 3.753424 1.344738 12 C 4.052464 3.005771 5.794389 2.422953 1.442430 13 C 4.016675 2.878497 4.879949 1.405044 2.474880 14 C 2.853986 2.985706 5.900306 2.441658 3.831610 15 C 3.744807 3.802980 5.648872 2.946837 5.025150 16 C 1.735287 4.200179 7.172778 2.922451 4.250532 17 C 1.714940 6.302313 9.520369 4.940261 5.874746 18 C 2.541740 6.310405 8.754517 4.026003 5.293376 19 C 8.184114 11.505267 12.134484 7.885887 9.077395 20 C 3.979965 7.583808 9.424295 4.683526 5.988101 21 C 4.700463 8.667764 10.762980 5.996109 6.959909 22 C 6.075074 9.888251 11.539810 6.874522 7.862366 23 C 6.759603 10.151823 11.112238 6.676462 7.915872 24 C 6.290312 9.249870 9.821251 5.529381 7.076748 25 C 4.973013 7.936105 8.907044 4.400205 6.065563 26 C 5.254814 2.375976 3.627872 2.357674 2.958189 27 C 6.423556 3.626433 2.351183 2.647273 3.572678 28 C 7.602496 4.082149 1.346378 4.033712 4.571785 29 C 7.848460 3.620339 2.355936 4.946552 5.045843 30 C 6.926592 2.346917 3.614131 4.796957 4.628492 31 C 5.593944 1.355652 4.073115 3.684536 3.622263 32 H 7.993286 6.874465 6.524198 4.708078 3.122816 33 H 6.729187 3.345737 4.853778 4.246150 2.133525 34 H 4.077083 4.769213 5.746981 0.978850 3.236696 35 H 2.858964 2.265115 6.244411 3.361210 4.105458 36 H 2.451049 7.214459 10.600102 6.001616 6.793129 37 H 4.426898 8.677713 11.295108 6.499822 7.202990 38 H 6.776660 10.749619 12.580375 7.893307 8.701937 39 H 7.115662 9.692834 9.658091 5.724978 7.417011 40 H 4.911204 7.321492 7.914948 3.567280 5.593084 41 H 6.561666 4.514848 2.592999 2.248546 3.694386 42 H 8.887280 4.508544 2.599758 5.991414 6.008523 43 H 7.368516 2.559790 4.514131 5.766998 5.365275 44 H 4.108711 2.313051 6.128133 3.364916 2.072395 45 H 3.472747 3.844690 6.735624 2.717706 2.046491 46 H 4.221842 4.646606 5.538215 2.604089 5.144197 47 H 3.518543 4.379307 6.626871 3.933271 5.938440 48 H 4.646066 3.475187 4.927554 3.337892 5.216115 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428675 6.389673 0.000000 9 N 9.081740 11.159609 7.616891 0.000000 10 C 1.321598 1.358164 5.709040 9.847535 0.000000 11 C 2.203397 1.322046 5.621570 11.239022 2.086615 12 C 2.430500 3.595007 3.343637 9.958976 3.466766 13 C 3.268440 4.342375 2.936233 9.932570 4.233661 14 C 4.599308 5.839093 2.466974 10.019210 5.691046 15 C 5.704442 6.833319 3.156327 10.327281 6.707237 16 C 4.710476 6.397716 1.304290 8.879952 5.968034 17 C 5.996138 8.001300 2.305012 7.760185 7.316604 18 C 5.206871 7.320621 1.376171 6.856121 6.511080 19 C 8.152262 10.289619 6.471216 1.163350 9.004951 20 C 5.574358 7.804114 2.454857 5.389468 6.796834 21 C 6.461364 8.718348 3.724411 4.831537 7.647342 22 C 7.174232 9.428692 4.867730 3.509044 8.249717 23 C 7.105861 9.309504 5.075063 2.592283 8.080143 24 C 6.307363 8.456532 4.238822 3.509303 7.275967 25 C 5.491230 7.665119 2.858261 4.832205 6.594076 26 C 3.957199 4.230316 4.394356 11.253175 4.541243 27 C 4.285947 4.257660 5.157055 11.402377 4.592371 28 C 5.350059 4.781162 6.511977 12.711335 5.402346 29 C 6.050699 5.253987 7.185975 13.809656 6.094415 30 C 5.822865 5.227433 6.663072 13.695305 6.055176 31 C 4.846006 4.735325 5.331352 12.482862 5.328979 32 H 2.100625 2.150667 6.334725 9.547806 1.081667 33 H 3.230929 2.150416 6.103818 12.181888 3.146738 34 H 3.243113 4.991762 1.871847 8.084179 4.357727 35 H 5.084458 6.085145 3.317764 10.924888 6.118963 36 H 6.860065 8.892976 3.349006 7.722101 8.169886 37 H 6.823496 9.041550 4.066005 5.637485 8.039295 38 H 7.994584 10.235014 5.828121 3.490093 9.041243 39 H 6.579961 8.606286 4.881068 3.490952 7.420846 40 H 5.109738 7.161992 2.511451 5.648264 6.180067 41 H 4.072216 4.329050 4.902320 10.586742 4.387559 42 H 6.987845 5.959518 8.262292 14.807530 6.901842 43 H 6.627978 5.917314 7.425744 14.614055 6.839252 44 H 3.262675 3.967538 4.052636 10.891581 4.125049 45 H 2.527350 4.201093 2.745522 9.134509 3.762616 46 H 5.591157 6.853125 2.959126 9.580186 6.575819 47 H 6.617725 7.836888 3.472847 10.541525 7.685006 48 H 6.028969 6.810029 4.157515 11.270937 6.880153 11 12 13 14 15 11 C 0.000000 12 C 2.515771 0.000000 13 C 3.324615 1.554222 0.000000 14 C 4.741728 2.544915 1.562860 0.000000 15 C 5.811135 3.913761 2.553552 1.532997 0.000000 16 C 5.413850 2.953154 2.505731 1.501884 2.481028 17 C 7.162728 4.732639 4.781303 3.914689 4.691837 18 C 6.619504 4.331709 4.226565 3.661955 4.345262 19 C 10.280815 8.883323 8.850642 8.888965 9.227985 20 C 7.321058 5.299356 5.225552 4.916097 5.463662 21 C 8.295337 6.323327 6.462107 6.129649 6.763726 22 C 9.166619 7.399346 7.522799 7.323877 7.871941 23 C 9.169376 7.597792 7.555070 7.514599 7.902857 24 C 8.297964 6.772611 6.532881 6.569562 6.831068 25 C 7.331677 5.582479 5.284247 5.209774 5.523471 26 C 3.187085 2.502825 1.520208 2.534755 3.001389 27 C 3.557518 3.558766 2.529382 3.631769 3.688125 28 C 4.185423 4.691580 3.804259 4.784191 4.697675 29 C 4.494126 5.048807 4.347020 5.135727 5.138162 30 C 4.200507 4.366725 3.844402 4.425717 4.666242 31 C 3.551867 3.092123 2.557076 3.118733 3.625088 32 H 3.131246 4.454038 5.157543 6.595833 7.552599 33 H 1.080664 2.847597 3.526523 4.801365 5.821335 34 H 4.364747 2.663512 1.921354 2.472135 3.048942 35 H 4.863023 2.745062 2.170143 1.093044 2.158205 36 H 8.081084 5.685936 5.840125 4.953267 5.697653 37 H 8.534820 6.468575 6.753666 6.299220 7.052475 38 H 9.998043 8.254010 8.482716 8.257840 8.857731 39 H 8.554676 7.242247 6.880380 7.045074 7.164533 40 H 6.798198 5.117222 4.578736 4.582192 4.735974 41 H 3.863773 3.802597 2.722959 3.875163 3.838176 42 H 5.318130 6.093954 5.431341 6.189486 6.109495 43 H 4.863877 5.049452 4.694523 5.099556 5.379637 44 H 2.727865 1.090508 2.193506 2.811137 4.225808 45 H 3.309894 1.091115 2.181702 2.753214 4.188191 46 H 5.988419 4.210902 2.772399 2.166508 1.092399 47 H 6.772867 4.711506 3.507575 2.172276 1.092945 48 H 5.768973 4.233587 2.815854 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726416 6.610154 5.692776 0.000000 20 C 3.590448 2.535614 1.466760 4.226118 0.000000 21 C 4.716929 3.032160 2.500745 3.716797 1.403202 22 C 5.971900 4.410159 3.771767 2.451250 2.424116 23 C 6.314502 5.205639 4.263852 1.428933 2.797185 24 C 5.532191 4.942879 3.760028 2.451195 2.424734 25 C 4.148584 3.760437 2.481918 3.717147 1.402993 26 C 3.850544 6.217396 5.715598 10.202035 6.705089 27 C 4.868773 7.214292 6.515893 10.419010 7.308430 28 C 6.129091 8.515550 7.875195 11.751061 8.693012 29 C 6.577131 8.977060 8.523961 12.809244 9.494925 30 C 5.864791 8.201906 7.933824 12.641623 9.044846 31 C 4.514012 6.830177 6.574584 11.406410 7.713090 32 H 6.758716 7.926877 7.031309 8.800968 7.105727 33 H 5.676861 7.564050 7.156357 11.193152 8.008735 34 H 2.412580 4.131547 3.108343 7.020825 3.706416 35 H 2.121051 4.272452 4.332268 9.781111 5.694182 36 H 3.491442 1.081058 2.215522 6.611645 2.942264 37 H 4.824479 2.746882 2.727973 4.584403 2.163214 38 H 6.862376 5.077626 4.648240 2.673126 3.409001 39 H 6.175216 5.882383 4.631249 2.673440 3.409764 40 H 3.766963 4.026880 2.681386 4.593311 2.152999 41 H 4.889192 7.110242 6.236238 9.646787 6.839686 42 H 7.644923 10.048577 9.603925 13.824364 10.567539 43 H 6.510091 8.765731 8.639058 13.542080 9.826075 44 H 3.359279 5.080065 4.953189 9.799778 6.063423 45 H 2.559115 3.872550 3.486216 8.044706 4.415637 46 H 2.756283 4.797752 4.168788 8.517900 5.050187 47 H 2.702931 4.532663 4.420973 9.432964 5.596817 48 H 3.435155 5.726838 5.396877 10.189244 6.502771 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403059 0.000000 24 C 2.793545 2.431379 1.402168 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967979 8.999644 8.949175 7.849387 6.649529 27 C 8.626950 9.520548 9.268555 8.057353 6.989105 28 C 10.013247 10.904849 10.627427 9.395437 8.354285 29 C 10.780189 11.772928 11.622211 10.444001 9.319457 30 C 10.267464 11.363566 11.376843 10.291308 9.073640 31 C 8.911902 10.034654 10.110750 9.076579 7.823971 32 H 7.865399 8.297438 8.020993 7.270840 6.783090 33 H 9.012768 9.970627 10.030400 9.139857 8.091170 34 H 5.029805 5.920528 5.767949 4.661177 3.470788 35 H 6.797959 8.064103 8.383658 7.524502 6.151328 36 H 2.940043 4.261536 5.278861 5.290431 4.290538 37 H 1.085433 2.135515 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413596 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144949 1.084694 41 H 8.174255 8.951522 8.567817 7.305555 6.341031 42 H 11.858755 12.839032 12.658811 11.460789 10.359801 43 H 11.003321 12.152302 12.248385 11.207901 9.956662 44 H 7.008997 8.164334 8.485006 7.726786 6.498042 45 H 5.334391 6.431925 6.740077 6.042511 4.861864 46 H 6.414689 7.393621 7.255636 6.089189 4.861867 47 H 6.811098 7.960419 8.092330 7.110063 5.798244 48 H 7.818066 8.910430 8.888889 7.764418 6.488261 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726773 2.397722 1.386502 32 H 5.507296 5.412224 6.187543 6.972844 7.047368 33 H 3.029395 3.508775 3.876226 3.858894 3.416965 34 H 3.192587 3.612351 4.998959 5.878807 5.632094 35 H 2.761867 4.048081 5.009123 5.062322 4.101981 36 H 7.271815 8.289961 9.586953 10.019028 9.199574 37 H 8.272367 9.073385 10.446770 11.099634 10.461950 38 H 9.975264 10.539592 11.924884 12.764242 12.310585 39 H 8.075251 8.096819 9.378971 10.520017 10.510153 40 H 5.840290 6.067375 7.410399 8.422124 8.265131 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383489 2.165420 1.084906 44 H 2.739429 3.977594 4.907963 4.960368 4.030942 45 H 3.453173 4.465099 5.683946 6.108619 5.413808 46 H 3.330033 3.685490 4.786077 5.491232 5.257723 47 H 4.009205 4.748955 5.679608 6.002462 5.433543 48 H 2.665091 3.207624 3.966939 4.283529 3.885933 31 32 33 34 35 31 C 0.000000 32 H 6.363730 0.000000 33 H 2.966029 4.162851 0.000000 34 H 4.428285 4.985629 4.936299 0.000000 35 H 2.822194 7.099962 4.713784 3.478325 0.000000 36 H 7.829354 8.731974 8.488232 5.171439 5.219358 37 H 9.082497 8.325768 9.186869 5.558686 6.815444 38 H 10.966882 9.046338 10.806836 6.942788 8.936767 39 H 9.374286 7.323961 9.421146 4.961534 8.060668 40 H 7.073770 6.435791 7.515810 2.703044 5.604242 41 H 3.371248 5.057617 4.094050 3.176231 4.531427 42 H 3.392062 7.729940 4.620945 6.934223 6.071508 43 H 2.137773 7.851810 3.940327 6.552803 4.572821 44 H 2.797354 5.163322 2.684255 3.641854 2.564913 45 H 4.096416 4.613592 3.793028 2.552826 3.055635 46 H 4.260104 7.310229 6.158652 2.615572 3.063796 47 H 4.433333 8.529891 6.745862 3.862378 2.517328 48 H 3.079620 7.765002 5.621525 3.717257 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324847 0.000000 38 H 4.726962 2.462525 0.000000 39 H 6.304208 4.963924 4.307899 0.000000 40 H 4.757360 4.302272 4.962781 2.477741 0.000000 41 H 8.185447 8.731998 9.991580 7.243205 5.377438 42 H 11.087160 12.184157 13.834830 11.494572 9.442842 43 H 9.714937 11.114605 13.068618 11.478518 9.188233 44 H 5.965974 7.011596 8.965296 8.253411 6.074689 45 H 4.771308 5.428331 7.243979 6.627393 4.575221 46 H 5.813989 6.860845 8.424716 6.308643 3.967736 47 H 5.432687 7.011837 8.900464 7.515349 5.117001 48 H 6.732076 8.111632 9.907420 8.018033 5.634598 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465625 5.956983 4.509838 0.000000 45 H 4.539660 7.164247 6.067671 1.773165 0.000000 46 H 3.523839 6.455145 6.092754 4.758794 4.400552 47 H 4.916977 6.925707 6.014403 4.911377 4.844924 48 H 3.563086 5.188412 4.586174 4.420199 4.745670 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327057 0.0737501 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8657585505 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8113520998 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= -0.000016 -0.000000 0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 229. 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 4.44D-15 for 229. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2391 71. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000244 -0.000003020 -0.000001856 2 9 -0.000000534 -0.000001579 -0.000000968 3 9 0.000002204 0.000002613 0.000001240 4 8 0.000000564 0.000000870 0.000000287 5 7 -0.000002232 0.000000452 0.000001125 6 7 -0.000002367 0.000001494 0.000000932 7 7 -0.000002331 0.000002242 0.000001946 8 7 0.000000199 -0.000000810 -0.000000817 9 7 0.000000139 0.000001959 0.000001245 10 6 -0.000002766 0.000002421 0.000001938 11 6 -0.000002524 0.000000915 0.000001402 12 6 -0.000001294 -0.000000341 -0.000000016 13 6 0.000000127 -0.000000025 -0.000000212 14 6 0.000000746 -0.000001271 -0.000000907 15 6 0.000002275 -0.000001080 -0.000001072 16 6 0.000000537 -0.000001783 -0.000001056 17 6 -0.000000492 -0.000002540 -0.000001571 18 6 0.000000064 -0.000001353 -0.000000943 19 6 -0.000000127 0.000001566 0.000000653 20 6 0.000000054 -0.000000680 -0.000000360 21 6 -0.000000698 -0.000001054 -0.000000515 22 6 -0.000000389 -0.000000518 -0.000000183 23 6 0.000000092 0.000000674 0.000000547 24 6 0.000000763 0.000001079 0.000000753 25 6 0.000000868 0.000000338 0.000000094 26 6 0.000000474 0.000000160 0.000000057 27 6 0.000001132 0.000001256 0.000000636 28 6 0.000001356 0.000001616 0.000000811 29 6 0.000001124 0.000000878 0.000000308 30 6 0.000000478 -0.000000234 -0.000000179 31 6 0.000000274 -0.000000592 -0.000000404 32 1 -0.000003001 0.000003064 0.000002437 33 1 -0.000002380 0.000000787 0.000000743 34 1 0.000000630 0.000000361 0.000000257 35 1 0.000000356 -0.000002023 -0.000001323 36 1 -0.000000669 -0.000003149 -0.000001837 37 1 -0.000001312 -0.000001857 -0.000000972 38 1 -0.000001237 -0.000000662 -0.000000249 39 1 0.000001336 0.000001945 0.000000995 40 1 0.000001308 0.000000721 0.000000207 41 1 0.000001465 0.000001830 0.000000919 42 1 0.000001364 0.000001141 0.000000491 43 1 0.000000143 -0.000000818 -0.000000545 44 1 -0.000001832 -0.000001073 -0.000000306 45 1 -0.000001685 -0.000000550 -0.000000145 46 1 0.000002711 -0.000000439 -0.000000771 47 1 0.000002733 -0.000001957 -0.000001738 48 1 0.000002601 -0.000000975 -0.000001079 ------------------------------------------------------------------- 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 0.000000373 RMS 0.000000066 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= -4.18D-11 DEPred=-5.75D-12 R= 7.28D+00 Trust test= 7.28D+00 RLast= 5.30D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-4.41997466D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.39759529D-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 3.27922 0.00000 0.00000 0.00000 0.00000 3.27922 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56181 0.00000 0.00000 -0.00000 -0.00000 2.56181 R4 2.54428 0.00000 0.00000 0.00000 0.00000 2.54429 R5 2.65515 -0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.84976 0.00000 0.00000 0.00000 0.00000 1.84976 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54119 0.00000 0.00000 0.00000 0.00000 2.54119 R9 2.72580 -0.00000 0.00000 -0.00000 -0.00000 2.72580 R10 2.49746 0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49830 0.00000 0.00000 0.00000 0.00000 2.49830 R13 2.46475 -0.00000 0.00000 -0.00000 -0.00000 2.46475 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19841 0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06076 -0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 -0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70029 -0.00000 0.00000 -0.00000 -0.00000 2.70029 R33 2.65167 0.00000 0.00000 -0.00000 -0.00000 2.65167 R34 2.65127 0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65140 -0.00000 0.00000 -0.00000 -0.00000 2.65140 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64971 -0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 -0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 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 1.56443 0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85047 0.00000 0.00000 0.00000 0.00000 1.85047 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11243 0.00000 0.00000 0.00000 0.00000 2.11243 A5 2.25108 0.00000 0.00000 -0.00000 -0.00000 2.25108 A6 1.78642 0.00000 0.00000 0.00000 0.00000 1.78642 A7 1.78448 -0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96125 0.00000 0.00000 0.00000 0.00000 1.96125 A9 2.01067 0.00000 0.00000 0.00000 0.00000 2.01067 A10 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15103 -0.00000 0.00000 -0.00000 -0.00000 2.15103 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 -0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94258 -0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90267 0.00000 0.00000 -0.00000 -0.00000 1.90267 A17 1.86640 -0.00000 0.00000 0.00000 0.00000 1.86640 A18 1.93475 0.00000 0.00000 -0.00000 -0.00000 1.93475 A19 1.91788 -0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89779 -0.00000 0.00000 -0.00000 -0.00000 1.89779 A21 1.91674 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-8.732703D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995443 7.984298 6.706314 2 9 0 -2.014303 10.796736 2.824210 3 9 0 2.463740 9.476361 0.054281 4 8 0 1.049214 8.394194 4.507367 5 7 0 1.083034 11.160035 5.095511 6 7 0 2.108699 10.875570 5.924540 7 7 0 2.700857 12.490048 4.453924 8 7 0 -0.529433 7.361495 6.476603 9 7 0 3.814987 4.264233 11.912593 10 6 0 3.051103 11.699987 5.501655 11 6 0 1.454062 12.114999 4.224475 12 6 0 -0.144469 10.404107 5.144608 13 6 0 -0.084091 9.167660 4.204842 14 6 0 -1.387654 8.322018 4.372604 15 6 0 -1.376627 7.099755 3.447386 16 6 0 -1.519684 7.874235 5.800089 17 6 0 -2.201416 7.296719 8.061960 18 6 0 -0.888169 7.035719 7.764634 19 6 0 3.016087 4.736456 11.211060 20 6 0 0.111762 6.450623 8.664182 21 6 0 -0.089856 6.417305 10.052425 22 6 0 0.857270 5.852851 10.892012 23 6 0 2.034528 5.316020 10.349379 24 6 0 2.251850 5.351030 8.964598 25 6 0 1.295145 5.914792 8.134202 26 6 0 0.062858 9.644520 2.768861 27 6 0 1.203650 9.323510 2.033390 28 6 0 1.350572 9.800495 0.738772 29 6 0 0.394181 10.599688 0.128430 30 6 0 -0.749342 10.926289 0.851621 31 6 0 -0.894016 10.448222 2.145031 32 1 0 4.024368 11.736129 5.972242 33 1 0 0.792777 12.501749 3.462268 34 1 0 0.850015 7.941962 5.352325 35 1 0 -2.242499 8.956743 4.125403 36 1 0 -2.739547 7.104413 8.979630 37 1 0 -0.985676 6.851870 10.484657 38 1 0 0.697489 5.832417 11.965096 39 1 0 3.163815 4.934637 8.549073 40 1 0 1.454556 5.937041 7.061516 41 1 0 1.972607 8.706130 2.481043 42 1 0 0.543391 10.955662 -0.885225 43 1 0 -1.529820 11.547841 0.425536 44 1 0 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6.302313 9.520370 4.940261 5.874746 18 C 2.541740 6.310405 8.754517 4.026002 5.293377 19 C 8.184113 11.505263 12.134476 7.885883 9.077390 20 C 3.979965 7.583807 9.424293 4.683524 5.988101 21 C 4.700463 8.667756 10.762971 5.996102 6.959896 22 C 6.075074 9.888243 11.539800 6.874515 7.862353 23 C 6.759603 10.151820 11.112232 6.676459 7.915869 24 C 6.290312 9.249872 9.821253 5.529384 7.076758 25 C 4.973013 7.936109 8.907048 4.400210 6.065575 26 C 5.254815 2.375976 3.627872 2.357672 2.958183 27 C 6.423557 3.626432 2.351183 2.647271 3.572669 28 C 7.602498 4.082148 1.346378 4.033709 4.571772 29 C 7.848463 3.620339 2.355936 4.946550 5.045830 30 C 6.926594 2.346916 3.614131 4.796956 4.628481 31 C 5.593945 1.355652 4.073115 3.684535 3.622256 32 H 7.993300 6.874454 6.524138 4.708070 3.122817 33 H 6.729176 3.345727 4.853810 4.246175 2.133525 34 H 4.077085 4.769216 5.746978 0.978850 3.236703 35 H 2.858964 2.265116 6.244416 3.361210 4.105457 36 H 2.451050 7.214459 10.600103 6.001615 6.793127 37 H 4.426898 8.677700 11.295095 6.499810 7.202967 38 H 6.776660 10.749608 12.580361 7.893297 8.701917 39 H 7.115662 9.692841 9.658097 5.724985 7.417029 40 H 4.911203 7.321501 7.914959 3.567293 5.593110 41 H 6.561667 4.514848 2.592999 2.248543 3.694378 42 H 8.887284 4.508544 2.599758 5.991412 6.008509 43 H 7.368518 2.559789 4.514131 5.766997 5.365265 44 H 4.108702 2.313057 6.128134 3.364916 2.072395 45 H 3.472751 3.844698 6.735618 2.717704 2.046491 46 H 4.221844 4.646605 5.538222 2.604087 5.144198 47 H 3.518548 4.379306 6.626879 3.933269 5.938441 48 H 4.646068 3.475184 4.927563 3.337890 5.216113 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428683 6.389684 0.000000 9 N 9.081738 11.159618 7.616890 0.000000 10 C 1.321598 1.358164 5.709052 9.847542 0.000000 11 C 2.203396 1.322046 5.621577 11.239024 2.086615 12 C 2.430501 3.595007 3.343635 9.958964 3.466766 13 C 3.268431 4.342377 2.936232 9.932564 4.233655 14 C 4.599306 5.839094 2.466974 10.019208 5.691045 15 C 5.704434 6.833320 3.156327 10.327283 6.707231 16 C 4.710484 6.397723 1.304289 8.879952 5.968042 17 C 5.996151 8.001304 2.305012 7.760184 7.316617 18 C 5.206881 7.320629 1.376171 6.856120 6.511093 19 C 8.152261 10.289629 6.471216 1.163350 9.004960 20 C 5.574365 7.804124 2.454857 5.389467 6.796847 21 C 6.461362 8.718343 3.724409 4.831537 7.647343 22 C 7.174228 9.428689 4.867729 3.509044 8.249718 23 C 7.105863 9.309515 5.075062 2.592283 8.080154 24 C 6.307375 8.456558 4.238823 3.509302 7.275990 25 C 5.491246 7.665146 2.858263 4.832204 6.594101 26 C 3.957179 4.230308 4.394356 11.253169 4.541224 27 C 4.285914 4.257650 5.157055 11.402370 4.592340 28 C 5.350022 4.781142 6.511977 12.711327 5.402307 29 C 6.050667 5.253962 7.185976 13.809649 6.094377 30 C 5.822841 5.227408 6.663073 13.695298 6.055147 31 C 4.845989 4.735309 5.331352 12.482856 5.328958 32 H 2.100625 2.150666 6.334738 9.547819 1.081667 33 H 3.230928 2.150416 6.103824 12.181890 3.146738 34 H 3.243110 4.991776 1.871849 8.084174 4.357732 35 H 5.084458 6.085141 3.317763 10.924885 6.118960 36 H 6.860079 8.892979 3.349006 7.722099 8.169898 37 H 6.823487 9.041533 4.066002 5.637485 8.039286 38 H 7.994574 10.235001 5.828119 3.490093 9.041236 39 H 6.579978 8.606324 4.881070 3.490951 7.420877 40 H 5.109764 7.162032 2.511455 5.648263 6.180103 41 H 4.072181 4.329046 4.902320 10.586735 4.387530 42 H 6.987811 5.959489 8.262293 14.807522 6.901801 43 H 6.627957 5.917287 7.425744 14.614048 6.839224 44 H 3.262679 3.967536 4.052629 10.891565 4.125050 45 H 2.527357 4.201095 2.745520 9.134492 3.762620 46 H 5.591147 6.853131 2.959126 9.580190 6.575814 47 H 6.617721 7.836889 3.472848 10.541531 7.685002 48 H 6.028956 6.810026 4.157515 11.270939 6.880141 11 12 13 14 15 11 C 0.000000 12 C 2.515770 0.000000 13 C 3.324621 1.554222 0.000000 14 C 4.741730 2.544915 1.562861 0.000000 15 C 5.811140 3.913760 2.553551 1.532996 0.000000 16 C 5.413853 2.953154 2.505731 1.501884 2.481028 17 C 7.162725 4.732634 4.781301 3.914689 4.691840 18 C 6.619506 4.331704 4.226563 3.661955 4.345264 19 C 10.280817 8.883311 8.850637 8.888964 9.227988 20 C 7.321060 5.299348 5.225549 4.916097 5.463665 21 C 8.295324 6.323309 6.462098 6.129647 6.763731 22 C 9.166608 7.399328 7.522789 7.323875 7.871945 23 C 9.169379 7.597782 7.555065 7.514599 7.902860 24 C 8.297982 6.772610 6.532883 6.569564 6.831070 25 C 7.331697 5.582481 5.284251 5.209776 5.523472 26 C 3.187088 2.502825 1.520208 2.534757 3.001391 27 C 3.557523 3.558763 2.529381 3.631772 3.688130 28 C 4.185423 4.691576 3.804258 4.784194 4.697681 29 C 4.494118 5.048806 4.347020 5.135731 5.138167 30 C 4.200496 4.366724 3.844402 4.425719 4.666246 31 C 3.551859 3.092124 2.557076 3.118735 3.625090 32 H 3.131246 4.454039 5.157535 6.595830 7.552590 33 H 1.080664 2.847596 3.526537 4.801369 5.821347 34 H 4.364763 2.663512 1.921355 2.472137 3.048942 35 H 4.863020 2.745063 2.170144 1.093044 2.158205 36 H 8.081079 5.685930 5.840123 4.953268 5.697657 37 H 8.534795 6.468549 6.753652 6.299215 7.052480 38 H 9.998022 8.253987 8.482703 8.257837 8.857736 39 H 8.554706 7.242252 6.880386 7.045077 7.164534 40 H 6.798233 5.117235 4.578746 4.582196 4.735972 41 H 3.863784 3.802593 2.722958 3.875165 3.838181 42 H 5.318121 6.093952 5.431341 6.189490 6.109502 43 H 4.863863 5.049452 4.694523 5.099558 5.379639 44 H 2.727859 1.090508 2.193505 2.811133 4.225805 45 H 3.309892 1.091115 2.181703 2.753218 4.188193 46 H 5.988428 4.210901 2.772399 2.166508 1.092399 47 H 6.772871 4.711506 3.507575 2.172276 1.092945 48 H 5.768977 4.233586 2.815854 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726415 6.610153 5.692775 0.000000 20 C 3.590448 2.535615 1.466761 4.226117 0.000000 21 C 4.716928 3.032162 2.500745 3.716796 1.403202 22 C 5.971899 4.410160 3.771767 2.451249 2.424116 23 C 6.314501 5.205639 4.263852 1.428932 2.797185 24 C 5.532192 4.942877 3.760028 2.451194 2.424733 25 C 4.148585 3.760436 2.481918 3.717147 1.402993 26 C 3.850545 6.217395 5.715597 10.202029 6.705087 27 C 4.868775 7.214292 6.515892 10.419004 7.308427 28 C 6.129093 8.515550 7.875194 11.751054 8.693010 29 C 6.577134 8.977061 8.523961 12.809238 9.494923 30 C 5.864793 8.201907 7.933823 12.641617 9.044844 31 C 4.514014 6.830177 6.574583 11.406405 7.713088 32 H 6.758725 7.926895 7.031326 8.800982 7.105744 33 H 5.676863 7.564040 7.156355 11.193153 8.008734 34 H 2.412582 4.131548 3.108343 7.020820 3.706415 35 H 2.121051 4.272452 4.332268 9.781109 5.694181 36 H 3.491443 1.081058 2.215521 6.611644 2.942263 37 H 4.824476 2.746885 2.727972 4.584403 2.163214 38 H 6.862375 5.077628 4.648240 2.673125 3.409001 39 H 6.175217 5.882381 4.631249 2.673439 3.409764 40 H 3.766965 4.026878 2.681386 4.593311 2.152999 41 H 4.889194 7.110242 6.236236 9.646780 6.839683 42 H 7.644926 10.048579 9.603925 13.824358 10.567538 43 H 6.510093 8.765731 8.639058 13.542074 9.826073 44 H 3.359273 5.080053 4.953178 9.799762 6.063410 45 H 2.559119 3.872548 3.486211 8.044690 4.415627 46 H 2.756283 4.797755 4.168791 8.517904 5.050191 47 H 2.702931 4.532668 4.420978 9.432970 5.596822 48 H 3.435155 5.726841 5.396879 10.189246 6.502773 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411227 1.403059 0.000000 24 C 2.793545 2.431378 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967970 8.999635 8.949171 7.849389 6.649533 27 C 8.626941 9.520538 9.268550 8.057355 6.989108 28 C 10.013238 10.904840 10.627421 9.395438 8.354289 29 C 10.780180 11.772918 11.622207 10.444004 9.319461 30 C 10.267455 11.363557 11.376839 10.291310 9.073643 31 C 8.911893 10.034646 10.110746 9.076581 7.823974 32 H 7.865406 8.297446 8.021009 7.270867 6.783118 33 H 9.012750 9.970612 10.030401 9.139875 8.091189 34 H 5.029798 5.920521 5.767945 4.661179 3.470792 35 H 6.797956 8.064100 8.383657 7.524503 6.151330 36 H 2.940046 4.261538 5.278859 5.290427 4.290535 37 H 1.085433 2.135516 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144950 1.084695 41 H 8.174246 8.951512 8.567811 7.305557 6.341035 42 H 11.858746 12.839023 12.658806 11.460791 10.359805 43 H 11.003312 12.152293 12.248381 11.207902 9.956666 44 H 7.008974 8.164312 8.484992 7.726782 6.498040 45 H 5.334371 6.431904 6.740062 6.042507 4.861864 46 H 6.414695 7.393627 7.255640 6.089191 4.861868 47 H 6.811108 7.960428 8.092336 7.110064 5.798244 48 H 7.818069 8.910433 8.888891 7.764420 6.488262 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789203 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507272 5.412184 6.187493 6.972796 7.047333 33 H 3.029415 3.508805 3.876253 3.858910 3.416969 34 H 3.192587 3.612349 4.998957 5.878807 5.632094 35 H 2.761868 4.048084 5.009127 5.062326 4.101985 36 H 7.271814 8.289961 9.586954 10.019029 9.199575 37 H 8.272353 9.073371 10.446756 11.099621 10.461937 38 H 9.975251 10.539579 11.924870 12.764229 12.310572 39 H 8.075258 8.096825 9.378978 10.520023 10.510159 40 H 5.840301 6.067387 7.410410 8.422135 8.265141 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383488 2.165421 1.084906 44 H 2.739431 3.977595 4.907964 4.960372 4.030946 45 H 3.453173 4.465095 5.683942 6.108618 5.413810 46 H 3.330034 3.685494 4.786083 5.491237 5.257726 47 H 4.009207 4.748960 5.679615 6.002468 5.433547 48 H 2.665092 3.207630 3.966947 4.283536 3.885936 31 32 33 34 35 31 C 0.000000 32 H 6.363705 0.000000 33 H 2.966034 4.162851 0.000000 34 H 4.428286 4.985630 4.936319 0.000000 35 H 2.822196 7.099959 4.713780 3.478328 0.000000 36 H 7.829354 8.731994 8.488218 5.171440 5.219358 37 H 9.082484 8.325768 9.186837 5.558677 6.815438 38 H 10.966869 9.046338 10.806811 6.942779 8.936763 39 H 9.374292 7.323995 9.421178 4.961539 8.060671 40 H 7.073780 6.435827 7.515846 2.703056 5.604246 41 H 3.371248 5.057576 4.094084 3.176228 4.531429 42 H 3.392062 7.729888 4.620960 6.934222 6.071512 43 H 2.137773 7.851777 3.940322 6.552803 4.572824 44 H 2.797359 5.163324 2.684245 3.641853 2.564910 45 H 4.096419 4.613599 3.793023 2.552825 3.055642 46 H 4.260105 7.310219 6.158671 2.615571 3.063796 47 H 4.433335 8.529886 6.745870 3.862378 2.517328 48 H 3.079621 7.764985 5.621539 3.717257 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324854 0.000000 38 H 4.726965 2.462525 0.000000 39 H 6.304204 4.963924 4.307898 0.000000 40 H 4.757355 4.302272 4.962781 2.477742 0.000000 41 H 8.185446 8.731984 9.991567 7.243212 5.377449 42 H 11.087162 12.184144 13.834816 11.494578 9.442853 43 H 9.714938 11.114592 13.068605 11.478524 9.188243 44 H 5.965961 7.011564 8.965268 8.253413 6.074697 45 H 4.771304 5.428304 7.243953 6.627393 4.575230 46 H 5.813993 6.860851 8.424723 6.308644 3.967733 47 H 5.432695 7.011849 8.900476 7.515348 5.116996 48 H 6.732080 8.111635 9.907424 8.018035 5.634598 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465624 5.956986 4.509843 0.000000 45 H 4.539654 7.164245 6.067674 1.773165 0.000000 46 H 3.523844 6.455151 6.092755 4.758791 4.400552 47 H 4.916982 6.925714 6.014406 4.911374 4.844928 48 H 3.563091 5.188419 4.586177 4.420197 4.745673 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327058 0.0737501 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8661920275 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8117855456 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= 0.000023 0.000000 -0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1307. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 1327 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1307. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2796 403. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 A.U. after 3 cycles NFock= 3 Conv=0.37D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000206 -0.000003000 -0.000001908 2 9 -0.000000479 -0.000001606 -0.000000858 3 9 0.000002027 0.000002645 0.000001348 4 8 0.000000652 0.000000595 0.000000491 5 7 -0.000001836 0.000000746 0.000000694 6 7 -0.000002251 0.000001456 0.000001576 7 7 -0.000003060 0.000002088 0.000001994 8 7 0.000000630 -0.000000919 -0.000000529 9 7 0.000000204 0.000001936 0.000001303 10 6 -0.000002680 0.000002239 0.000001831 11 6 -0.000002351 0.000001318 0.000000876 12 6 -0.000001512 -0.000000294 0.000000067 13 6 0.000000147 -0.000000287 -0.000000074 14 6 0.000000772 -0.000001332 -0.000001015 15 6 0.000002322 -0.000001216 -0.000001225 16 6 0.000000297 -0.000001487 -0.000001106 17 6 -0.000000267 -0.000002551 -0.000001504 18 6 -0.000000022 -0.000001423 -0.000000887 19 6 -0.000000024 0.000001450 0.000000775 20 6 0.000000026 -0.000000692 -0.000000483 21 6 -0.000000685 -0.000001067 -0.000000538 22 6 -0.000000830 -0.000000303 -0.000000105 23 6 0.000000241 0.000000627 0.000000449 24 6 0.000000829 0.000001102 0.000000511 25 6 0.000000706 0.000000464 0.000000148 26 6 0.000000530 0.000000188 -0.000000036 27 6 0.000001145 0.000001279 0.000000590 28 6 0.000001634 0.000001508 0.000000683 29 6 0.000001107 0.000000862 0.000000362 30 6 0.000000377 -0.000000184 -0.000000245 31 6 0.000000117 -0.000000558 -0.000000316 32 1 -0.000003037 0.000003035 0.000002518 33 1 -0.000002266 0.000000640 0.000000897 34 1 0.000000477 0.000000563 0.000000089 35 1 0.000000360 -0.000001950 -0.000001335 36 1 -0.000000734 -0.000003143 -0.000001914 37 1 -0.000001289 -0.000001910 -0.000000970 38 1 -0.000001245 -0.000000690 -0.000000209 39 1 0.000001381 0.000001937 0.000000965 40 1 0.000001344 0.000000696 0.000000215 41 1 0.000001445 0.000001863 0.000000891 42 1 0.000001373 0.000001147 0.000000455 43 1 0.000000162 -0.000000811 -0.000000558 44 1 -0.000001823 -0.000000984 -0.000000323 45 1 -0.000001732 -0.000000698 -0.000000068 46 1 0.000002703 -0.000000422 -0.000000753 47 1 0.000002726 -0.000001904 -0.000001700 48 1 0.000002593 -0.000000954 -0.000001070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003143 RMS 0.000001348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000270 RMS 0.000000052 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= -3.64D-12 DEPred=-8.73D-12 R= 4.17D-01 Trust test= 4.17D-01 RLast= 6.07D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-3.68553908D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.39759551D-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 3.27922 -0.00000 0.00000 -0.00000 -0.00000 3.27922 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R4 2.54429 -0.00000 0.00000 -0.00000 -0.00000 2.54428 R5 2.65515 -0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.84976 -0.00000 0.00000 -0.00000 -0.00000 1.84976 R7 2.54952 0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54119 0.00000 0.00000 0.00000 0.00000 2.54119 R9 2.72580 0.00000 0.00000 0.00000 0.00000 2.72580 R10 2.49746 -0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49830 -0.00000 0.00000 -0.00000 -0.00000 2.49830 R13 2.46475 0.00000 0.00000 0.00000 0.00000 2.46475 R14 2.60059 -0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06076 0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 -0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70029 -0.00000 0.00000 -0.00000 -0.00000 2.70029 R33 2.65167 -0.00000 0.00000 0.00000 0.00000 2.65167 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65140 0.00000 0.00000 0.00000 0.00000 2.65140 R38 2.05055 0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64971 0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 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 1.56443 -0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85047 -0.00000 0.00000 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-3.13811 -0.00000 0.00000 -0.00000 -0.00000 -3.13811 D30 0.94447 0.00000 0.00000 -0.00001 -0.00001 0.94447 D31 3.06677 0.00000 0.00000 -0.00001 -0.00001 3.06676 D32 -1.10333 -0.00000 0.00000 -0.00001 -0.00001 -1.10334 D33 3.06534 0.00000 0.00000 -0.00001 -0.00001 3.06533 D34 -1.09555 0.00000 0.00000 -0.00001 -0.00001 -1.09556 D35 1.01754 -0.00000 0.00000 -0.00001 -0.00001 1.01753 D36 -1.11964 0.00000 0.00000 -0.00001 -0.00001 -1.11965 D37 1.00265 -0.00000 0.00000 -0.00001 -0.00001 1.00265 D38 3.11574 -0.00000 0.00000 -0.00001 -0.00001 3.11574 D39 -1.04046 -0.00000 0.00000 -0.00000 -0.00000 -1.04046 D40 1.07889 -0.00000 0.00000 -0.00000 -0.00000 1.07889 D41 -3.13813 -0.00000 0.00000 -0.00000 -0.00000 -3.13813 D42 3.12861 -0.00000 0.00000 -0.00000 -0.00000 3.12861 D43 -1.03522 -0.00000 0.00000 -0.00000 -0.00000 -1.03522 D44 1.03095 -0.00000 0.00000 -0.00000 -0.00000 1.03095 D45 1.03260 0.00000 0.00000 -0.00000 -0.00000 1.03260 D46 -3.13124 0.00000 0.00000 0.00000 0.00000 -3.13124 D47 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0.03242 -0.00000 0.00000 -0.00000 -0.00000 0.03241 D103 0.00100 -0.00000 0.00000 0.00000 0.00000 0.00100 D104 3.13693 -0.00000 0.00000 0.00000 0.00000 3.13693 D105 -0.02773 0.00000 0.00000 0.00000 0.00000 -0.02773 D106 3.10240 0.00000 0.00000 0.00000 0.00000 3.10241 D107 -3.13141 0.00000 0.00000 -0.00000 -0.00000 -3.13141 D108 -0.00128 0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.13922 0.00000 0.00000 0.00000 0.00000 3.13922 D110 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D111 0.00334 0.00000 0.00000 -0.00000 -0.00000 0.00334 D112 -3.13584 -0.00000 0.00000 -0.00000 -0.00000 -3.13584 D113 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D114 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D115 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 D116 3.14016 -0.00000 0.00000 -0.00000 -0.00000 3.14016 D117 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D120 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D121 3.13079 -0.00000 0.00000 0.00000 0.00000 3.13079 D122 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-8.234192D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995439 7.984304 6.706315 2 9 0 -2.014303 10.796740 2.824212 3 9 0 2.463724 9.476347 0.054266 4 8 0 1.049216 8.394201 4.507367 5 7 0 1.083039 11.160037 5.095512 6 7 0 2.108688 10.875581 5.924563 7 7 0 2.700874 12.490037 4.453933 8 7 0 -0.529428 7.361503 6.476605 9 7 0 3.814984 4.264225 11.912593 10 6 0 3.051102 11.699989 5.501681 11 6 0 1.454083 12.114987 4.224468 12 6 0 -0.144468 10.404114 5.144603 13 6 0 -0.084089 9.167665 4.204840 14 6 0 -1.387652 8.322022 4.372605 15 6 0 -1.376626 7.099757 3.447389 16 6 0 -1.519680 7.874243 5.800091 17 6 0 -2.201413 7.296723 8.061960 18 6 0 -0.888166 7.035724 7.764635 19 6 0 3.016086 4.736450 11.211060 20 6 0 0.111764 6.450626 8.664183 21 6 0 -0.089863 6.417288 10.052423 22 6 0 0.857261 5.852832 10.892010 23 6 0 2.034528 5.316018 10.349379 24 6 0 2.251860 5.351048 8.964600 25 6 0 1.295156 5.914812 8.134204 26 6 0 0.062855 9.644521 2.768857 27 6 0 1.203643 9.323506 2.033382 28 6 0 1.350560 9.800486 0.738761 29 6 0 0.394168 10.599678 0.128421 30 6 0 -0.749352 10.926285 0.851617 31 6 0 -0.894019 10.448222 2.145028 32 1 0 4.024358 11.736135 5.972284 33 1 0 0.792811 12.501728 3.462245 34 1 0 0.850016 7.941971 5.352326 35 1 0 -2.242497 8.956747 4.125403 36 1 0 -2.739546 7.104416 8.979629 37 1 0 -0.985691 6.851839 10.484655 38 1 0 0.697473 5.832382 11.965093 39 1 0 3.163831 4.934669 8.549075 40 1 0 1.454574 5.937075 7.061519 41 1 0 1.972602 8.706126 2.481034 42 1 0 0.543374 10.955648 -0.885236 43 1 0 -1.529830 11.547836 0.425532 44 1 0 -0.974924 11.057097 4.874115 45 1 0 -0.276430 10.078958 6.177750 46 1 0 -0.498369 6.482906 3.651091 47 1 0 -2.273727 6.494761 3.601393 48 1 0 -1.346473 7.412749 2.400486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893173 0.000000 3 F 8.733751 5.428514 0.000000 4 O 4.621972 4.241504 4.796038 0.000000 5 N 5.414236 3.858020 5.491381 2.827880 0.000000 6 N 5.918000 5.159210 6.045188 3.047651 1.349147 7 N 7.604133 5.268410 5.338131 4.416639 2.190414 8 N 2.553793 5.229309 7.394455 2.726991 4.351589 9 N 9.344848 12.619548 13.023518 8.918719 10.074142 10 C 7.198480 5.800261 5.913030 3.990544 2.080815 11 C 6.558990 3.965879 5.037101 3.753425 1.344738 12 C 4.052463 3.005770 5.794390 2.422953 1.442430 13 C 4.016675 2.878497 4.879949 1.405044 2.474880 14 C 2.853986 2.985706 5.900306 2.441658 3.831610 15 C 3.744807 3.802981 5.648871 2.946836 5.025150 16 C 1.735287 4.200178 7.172778 2.922451 4.250531 17 C 1.714940 6.302311 9.520369 4.940261 5.874745 18 C 2.541740 6.310404 8.754518 4.026003 5.293375 19 C 8.184113 11.505265 12.134487 7.885887 9.077393 20 C 3.979965 7.583807 9.424297 4.683526 5.988099 21 C 4.700463 8.667762 10.762983 5.996110 6.959909 22 C 6.075073 9.888249 11.539813 6.874524 7.862365 23 C 6.759603 10.151822 11.112241 6.676463 7.915870 24 C 6.290313 9.249868 9.821254 5.529381 7.076746 25 C 4.973014 7.936104 8.907046 4.400205 6.065560 26 C 5.254813 2.375976 3.627872 2.357674 2.958190 27 C 6.423555 3.626432 2.351183 2.647274 3.572679 28 C 7.602495 4.082149 1.346378 4.033712 4.571786 29 C 7.848459 3.620339 2.355936 4.946553 5.045843 30 C 6.926590 2.346917 3.614131 4.796958 4.628493 31 C 5.593942 1.355652 4.073115 3.684536 3.622264 32 H 7.993285 6.874464 6.524198 4.708076 3.122816 33 H 6.729186 3.345738 4.853782 4.246152 2.133525 34 H 4.077083 4.769212 5.746982 0.978850 3.236696 35 H 2.858963 2.265115 6.244410 3.361210 4.105458 36 H 2.451049 7.214457 10.600103 6.001616 6.793127 37 H 4.426897 8.677711 11.295110 6.499823 7.202991 38 H 6.776659 10.749618 12.580378 7.893308 8.701937 39 H 7.115662 9.692833 9.658094 5.724978 7.417008 40 H 4.911205 7.321491 7.914950 3.567279 5.593081 41 H 6.561666 4.514848 2.592999 2.248547 3.694387 42 H 8.887279 4.508544 2.599758 5.991415 6.008524 43 H 7.368514 2.559790 4.514131 5.766998 5.365276 44 H 4.108710 2.313050 6.128133 3.364916 2.072395 45 H 3.472746 3.844689 6.735625 2.717706 2.046491 46 H 4.221842 4.646606 5.538215 2.604088 5.144196 47 H 3.518544 4.379308 6.626870 3.933270 5.938440 48 H 4.646066 3.475188 4.927553 3.337891 5.216115 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428674 6.389673 0.000000 9 N 9.081738 11.159606 7.616890 0.000000 10 C 1.321598 1.358164 5.709039 9.847532 0.000000 11 C 2.203397 1.322046 5.621570 11.239020 2.086615 12 C 2.430500 3.595007 3.343636 9.958975 3.466765 13 C 3.268439 4.342375 2.936233 9.932570 4.233660 14 C 4.599307 5.839093 2.466974 10.019210 5.691046 15 C 5.704441 6.833320 3.156327 10.327281 6.707236 16 C 4.710475 6.397716 1.304290 8.879952 5.968033 17 C 5.996137 8.001299 2.305012 7.760184 7.316603 18 C 5.206870 7.320620 1.376171 6.856120 6.511079 19 C 8.152260 10.289617 6.471216 1.163350 9.004949 20 C 5.574356 7.804113 2.454857 5.389467 6.796833 21 C 6.461364 8.718348 3.724411 4.831537 7.647342 22 C 7.174232 9.428692 4.867731 3.509043 8.249717 23 C 7.105859 9.309503 5.075063 2.592283 8.080141 24 C 6.307360 8.456529 4.238822 3.509303 7.275964 25 C 5.491227 7.665117 2.858261 4.832204 6.594072 26 C 3.957199 4.230318 4.394356 11.253176 4.541243 27 C 4.285946 4.257662 5.157056 11.402379 4.592371 28 C 5.350059 4.781165 6.511977 12.711337 5.402347 29 C 6.050700 5.253990 7.185975 13.809658 6.094415 30 C 5.822864 5.227434 6.663072 13.695305 6.055176 31 C 4.846006 4.735326 5.331352 12.482862 5.328979 32 H 2.100625 2.150666 6.334724 9.547803 1.081667 33 H 3.230929 2.150416 6.103818 12.181887 3.146738 34 H 3.243112 4.991762 1.871848 8.084179 4.357726 35 H 5.084458 6.085145 3.317764 10.924887 6.118963 36 H 6.860064 8.892975 3.349007 7.722100 8.169884 37 H 6.823497 9.041551 4.066005 5.637484 8.039296 38 H 7.994584 10.235014 5.828121 3.490093 9.041243 39 H 6.579957 8.606283 4.881068 3.490952 7.420841 40 H 5.109733 7.161988 2.511451 5.648263 6.180062 41 H 4.072216 4.329052 4.902322 10.586745 4.387560 42 H 6.987845 5.959520 8.262293 14.807532 6.901843 43 H 6.627977 5.917315 7.425743 14.614054 6.839252 44 H 3.262675 3.967538 4.052636 10.891579 4.125049 45 H 2.527350 4.201093 2.745521 9.134506 3.762616 46 H 5.591155 6.853126 2.959126 9.580186 6.575818 47 H 6.617724 7.836889 3.472847 10.541525 7.685005 48 H 6.028968 6.810030 4.157515 11.270937 6.880152 11 12 13 14 15 11 C 0.000000 12 C 2.515771 0.000000 13 C 3.324615 1.554222 0.000000 14 C 4.741728 2.544915 1.562860 0.000000 15 C 5.811136 3.913761 2.553552 1.532997 0.000000 16 C 5.413849 2.953154 2.505731 1.501884 2.481028 17 C 7.162727 4.732638 4.781303 3.914689 4.691837 18 C 6.619503 4.331708 4.226565 3.661955 4.345262 19 C 10.280813 8.883322 8.850642 8.888965 9.227985 20 C 7.321057 5.299355 5.225552 4.916097 5.463663 21 C 8.295336 6.323326 6.462108 6.129650 6.763727 22 C 9.166619 7.399346 7.522799 7.323878 7.871941 23 C 9.169374 7.597791 7.555070 7.514600 7.902858 24 C 8.297962 6.772609 6.532881 6.569562 6.831069 25 C 7.331675 5.582478 5.284247 5.209774 5.523472 26 C 3.187087 2.502826 1.520208 2.534755 3.001389 27 C 3.557520 3.558767 2.529382 3.631769 3.688125 28 C 4.185426 4.691580 3.804259 4.784191 4.697675 29 C 4.494128 5.048808 4.347020 5.135727 5.138162 30 C 4.200508 4.366724 3.844402 4.425716 4.666243 31 C 3.551868 3.092123 2.557076 3.118733 3.625089 32 H 3.131246 4.454038 5.157542 6.595832 7.552598 33 H 1.080664 2.847597 3.526525 4.801366 5.821337 34 H 4.364748 2.663512 1.921354 2.472135 3.048941 35 H 4.863024 2.745062 2.170143 1.093044 2.158205 36 H 8.081083 5.685935 5.840125 4.953267 5.697654 37 H 8.534821 6.468575 6.753667 6.299220 7.052475 38 H 9.998043 8.254010 8.482716 8.257840 8.857731 39 H 8.554673 7.242244 6.880380 7.045074 7.164535 40 H 6.798195 5.117220 4.578735 4.582192 4.735975 41 H 3.863775 3.802598 2.722959 3.875162 3.838176 42 H 5.318133 6.093954 5.431341 6.189486 6.109495 43 H 4.863878 5.049451 4.694523 5.099556 5.379637 44 H 2.727865 1.090508 2.193506 2.811137 4.225808 45 H 3.309894 1.091115 2.181702 2.753214 4.188191 46 H 5.988420 4.210902 2.772399 2.166508 1.092399 47 H 6.772868 4.711506 3.507575 2.172276 1.092945 48 H 5.768974 4.233587 2.815854 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726415 6.610153 5.692775 0.000000 20 C 3.590448 2.535614 1.466760 4.226117 0.000000 21 C 4.716929 3.032160 2.500745 3.716796 1.403202 22 C 5.971900 4.410158 3.771767 2.451249 2.424116 23 C 6.314502 5.205639 4.263852 1.428932 2.797185 24 C 5.532191 4.942879 3.760028 2.451194 2.424733 25 C 4.148584 3.760438 2.481918 3.717147 1.402993 26 C 3.850543 6.217396 5.715598 10.202035 6.705090 27 C 4.868773 7.214292 6.515894 10.419012 7.308431 28 C 6.129091 8.515550 7.875195 11.751062 8.693014 29 C 6.577131 8.977059 8.523961 12.809245 9.494926 30 C 5.864790 8.201905 7.933823 12.641623 9.044845 31 C 4.514011 6.830176 6.574583 11.406409 7.713089 32 H 6.758715 7.926876 7.031307 8.800965 7.105725 33 H 5.676862 7.564049 7.156357 11.193151 8.008734 34 H 2.412580 4.131547 3.108343 7.020825 3.706417 35 H 2.121051 4.272452 4.332268 9.781110 5.694182 36 H 3.491442 1.081058 2.215522 6.611645 2.942264 37 H 4.824479 2.746881 2.727973 4.584402 2.163214 38 H 6.862376 5.077626 4.648240 2.673125 3.409001 39 H 6.175216 5.882383 4.631249 2.673440 3.409764 40 H 3.766963 4.026881 2.681387 4.593311 2.152999 41 H 4.889193 7.110243 6.236239 9.646789 6.839688 42 H 7.644923 10.048577 9.603925 13.824366 10.567540 43 H 6.510090 8.765729 8.639057 13.542080 9.826075 44 H 3.359278 5.080063 4.953188 9.799775 6.063421 45 H 2.559114 3.872549 3.486215 8.044703 4.415635 46 H 2.756283 4.797752 4.168788 8.517900 5.050188 47 H 2.702931 4.532663 4.420974 9.432964 5.596817 48 H 3.435155 5.726838 5.396878 10.189244 6.502771 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967980 8.999645 8.949176 7.849388 6.649529 27 C 8.626951 9.520549 9.268557 8.057355 6.989106 28 C 10.013249 10.904851 10.627429 9.395438 8.354286 29 C 10.780190 11.772929 11.622212 10.444003 9.319458 30 C 10.267464 11.363566 11.376843 10.291308 9.073640 31 C 8.911901 10.034654 10.110750 9.076579 7.823970 32 H 7.865399 8.297438 8.020991 7.270836 6.783085 33 H 9.012767 9.970626 10.030399 9.139856 8.091169 34 H 5.029806 5.920529 5.767949 4.661177 3.470788 35 H 6.797959 8.064103 8.383658 7.524502 6.151328 36 H 2.940043 4.261536 5.278861 5.290431 4.290538 37 H 1.085433 2.135515 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144949 1.084694 41 H 8.174257 8.951525 8.567819 7.305557 6.341033 42 H 11.858756 12.839033 12.658813 11.460791 10.359802 43 H 11.003320 12.152302 12.248385 11.207901 9.956662 44 H 7.008996 8.164333 8.485004 7.726784 6.498040 45 H 5.334391 6.431924 6.740075 6.042509 4.861862 46 H 6.414689 7.393621 7.255636 6.089190 4.861868 47 H 6.811098 7.960419 8.092331 7.110064 5.798245 48 H 7.818066 8.910430 8.888889 7.764419 6.488262 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507295 5.412224 6.187544 6.972844 7.047369 33 H 3.029398 3.508779 3.876230 3.858897 3.416968 34 H 3.192587 3.612351 4.998960 5.878808 5.632094 35 H 2.761866 4.048080 5.009122 5.062321 4.101980 36 H 7.271814 8.289961 9.586953 10.019027 9.199573 37 H 8.272368 9.073387 10.446772 11.099635 10.461950 38 H 9.975265 10.539594 11.924886 12.764243 12.310585 39 H 8.075251 8.096820 9.378973 10.520018 10.510154 40 H 5.840290 6.067376 7.410400 8.422124 8.265131 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383489 2.165421 1.084906 44 H 2.739429 3.977595 4.907963 4.960369 4.030942 45 H 3.453173 4.465100 5.683946 6.108619 5.413808 46 H 3.330033 3.685490 4.786078 5.491233 5.257724 47 H 4.009205 4.748954 5.679607 6.002461 5.433543 48 H 2.665091 3.207623 3.966939 4.283529 3.885933 31 32 33 34 35 31 C 0.000000 32 H 6.363729 0.000000 33 H 2.966032 4.162851 0.000000 34 H 4.428285 4.985627 4.936300 0.000000 35 H 2.822193 7.099961 4.713785 3.478325 0.000000 36 H 7.829353 8.731973 8.488230 5.171440 5.219358 37 H 9.082497 8.325770 9.186869 5.558688 6.815444 38 H 10.966881 9.046338 10.806835 6.942790 8.936767 39 H 9.374286 7.323955 9.421145 4.961534 8.060668 40 H 7.073770 6.435785 7.515808 2.703043 5.604242 41 H 3.371248 5.057617 4.094053 3.176232 4.531426 42 H 3.392062 7.729941 4.620949 6.934223 6.071506 43 H 2.137773 7.851810 3.940329 6.552803 4.572820 44 H 2.797354 5.163322 2.684255 3.641854 2.564914 45 H 4.096415 4.613592 3.793028 2.552826 3.055635 46 H 4.260105 7.310227 6.158655 2.615571 3.063796 47 H 4.433333 8.529890 6.745864 3.862377 2.517328 48 H 3.079621 7.765001 5.621527 3.717257 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324846 0.000000 38 H 4.726961 2.462525 0.000000 39 H 6.304209 4.963924 4.307898 0.000000 40 H 4.757360 4.302272 4.962781 2.477741 0.000000 41 H 8.185448 8.732000 9.991583 7.243207 5.377439 42 H 11.087160 12.184158 13.834831 11.494573 9.442843 43 H 9.714935 11.114604 13.068617 11.478519 9.188233 44 H 5.965972 7.011595 8.965295 8.253409 6.074687 45 H 4.771307 5.428331 7.243979 6.627389 4.575218 46 H 5.813989 6.860845 8.424716 6.308645 3.967737 47 H 5.432688 7.011836 8.900464 7.515350 5.117003 48 H 6.732076 8.111632 9.907420 8.018034 5.634599 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956555 2.523286 0.000000 44 H 4.465626 5.956983 4.509838 0.000000 45 H 4.539661 7.164247 6.067670 1.773165 0.000000 46 H 3.523839 6.455146 6.092755 4.758794 4.400552 47 H 4.916976 6.925707 6.014403 4.911378 4.844924 48 H 3.563084 5.188412 4.586175 4.420199 4.745670 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327058 0.0737501 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8658183754 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8114119275 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= -0.000025 -0.000001 0.000003 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 191. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3454 127. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 191. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 2428 95. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000205 -0.000003039 -0.000001866 2 9 -0.000000538 -0.000001576 -0.000001008 3 9 0.000002201 0.000002613 0.000001245 4 8 0.000000604 0.000000905 0.000000222 5 7 -0.000002121 0.000000675 0.000000924 6 7 -0.000002321 0.000001399 0.000001009 7 7 -0.000002575 0.000002248 0.000001765 8 7 0.000000249 -0.000000855 -0.000000782 9 7 0.000000030 0.000002023 0.000001146 10 6 -0.000002715 0.000002347 0.000002102 11 6 -0.000002564 0.000000921 0.000001401 12 6 -0.000001327 -0.000000396 -0.000000006 13 6 0.000000115 -0.000000029 -0.000000177 14 6 0.000000727 -0.000001291 -0.000000894 15 6 0.000002278 -0.000001078 -0.000001047 16 6 0.000000428 -0.000001758 -0.000001103 17 6 -0.000000488 -0.000002533 -0.000001607 18 6 0.000000050 -0.000001349 -0.000000871 19 6 0.000000311 0.000001308 0.000001041 20 6 0.000000027 -0.000000664 -0.000000399 21 6 -0.000000722 -0.000001041 -0.000000521 22 6 -0.000000533 -0.000000446 -0.000000142 23 6 -0.000000087 0.000000777 0.000000405 24 6 0.000000765 0.000001089 0.000000572 25 6 0.000000850 0.000000344 0.000000074 26 6 0.000000495 0.000000168 0.000000103 27 6 0.000001212 0.000001236 0.000000589 28 6 0.000001284 0.000001659 0.000000806 29 6 0.000001127 0.000000858 0.000000348 30 6 0.000000535 -0.000000265 -0.000000195 31 6 0.000000187 -0.000000496 -0.000000447 32 1 -0.000002949 0.000003073 0.000002453 33 1 -0.000002300 0.000000742 0.000000833 34 1 0.000000629 0.000000351 0.000000292 35 1 0.000000343 -0.000002020 -0.000001317 36 1 -0.000000657 -0.000003150 -0.000001842 37 1 -0.000001305 -0.000001850 -0.000000969 38 1 -0.000001219 -0.000000664 -0.000000212 39 1 0.000001370 0.000001919 0.000000997 40 1 0.000001308 0.000000716 0.000000199 41 1 0.000001473 0.000001819 0.000000936 42 1 0.000001359 0.000001135 0.000000516 43 1 0.000000153 -0.000000827 -0.000000538 44 1 -0.000001829 -0.000001070 -0.000000326 45 1 -0.000001692 -0.000000564 -0.000000113 46 1 0.000002712 -0.000000440 -0.000000769 47 1 0.000002726 -0.000001958 -0.000001737 48 1 0.000002600 -0.000000967 -0.000001088 ------------------------------------------------------------------- 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 0.000000329 RMS 0.000000061 Search for a local minimum. Step number 216 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 216 DE= 1.55D-11 DEPred=-8.23D-12 R=-1.88D+00 Trust test=-1.88D+00 RLast= 6.03D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-5.39291424D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.39759529D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002193 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 0.00000 0.00000 0.00000 0.00000 3.27922 R2 3.24077 -0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R4 2.54428 0.00000 0.00000 0.00000 0.00000 2.54429 R5 2.65515 0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.84976 0.00000 0.00000 0.00000 0.00000 1.84976 R7 2.54952 -0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54119 -0.00000 0.00000 -0.00000 -0.00000 2.54119 R9 2.72580 -0.00000 0.00000 -0.00000 -0.00000 2.72580 R10 2.49746 0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49830 0.00000 0.00000 0.00000 0.00000 2.49830 R13 2.46475 -0.00000 0.00000 -0.00000 -0.00000 2.46475 R14 2.60059 0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06076 -0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70029 0.00000 0.00000 0.00000 0.00000 2.70029 R33 2.65167 0.00000 0.00000 -0.00000 -0.00000 2.65167 R34 2.65127 0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65140 -0.00000 0.00000 -0.00000 -0.00000 2.65140 R38 2.05055 -0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64971 0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 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 1.56443 0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85047 0.00000 0.00000 0.00000 0.00000 1.85047 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11243 0.00000 0.00000 0.00000 0.00000 2.11244 A5 2.25108 -0.00000 0.00000 -0.00000 -0.00000 2.25108 A6 1.78642 0.00000 0.00000 0.00000 0.00000 1.78642 A7 1.78448 -0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96125 0.00000 0.00000 0.00000 0.00000 1.96125 A9 2.01067 -0.00000 0.00000 0.00000 0.00000 2.01067 A10 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15103 -0.00000 0.00000 -0.00000 -0.00000 2.15103 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 -0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 -0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94258 -0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90267 0.00000 0.00000 -0.00000 -0.00000 1.90267 A17 1.86640 0.00000 0.00000 0.00000 0.00000 1.86640 A18 1.93475 0.00000 0.00000 -0.00000 -0.00000 1.93474 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89779 -0.00000 0.00000 -0.00000 -0.00000 1.89779 A21 1.91674 -0.00000 0.00000 0.00000 0.00000 1.91674 A22 1.93029 0.00000 0.00000 -0.00000 -0.00000 1.93029 A23 1.87349 -0.00000 0.00000 -0.00000 -0.00000 1.87349 A24 1.91044 -0.00000 0.00000 0.00000 0.00000 1.91044 A25 1.90219 0.00000 0.00000 -0.00000 -0.00000 1.90219 A26 1.93023 0.00000 0.00000 0.00000 0.00000 1.93024 A27 1.93973 0.00000 0.00000 -0.00000 -0.00000 1.93973 A28 1.91418 -0.00000 0.00000 0.00000 0.00000 1.91418 A29 1.89003 0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91405 0.00000 0.00000 0.00000 0.00000 1.91405 A31 1.90935 -0.00000 0.00000 -0.00000 -0.00000 1.90935 A32 1.89582 -0.00000 0.00000 0.00000 0.00000 1.89582 A33 1.92139 0.00000 0.00000 0.00000 0.00000 1.92139 A34 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A35 1.92829 0.00000 0.00000 0.00000 0.00000 1.92829 A36 1.89764 -0.00000 0.00000 -0.00000 -0.00000 1.89764 A37 1.89452 -0.00000 0.00000 -0.00000 -0.00000 1.89452 A38 1.89240 -0.00000 0.00000 -0.00000 -0.00000 1.89240 A39 1.98203 -0.00000 0.00000 -0.00000 -0.00000 1.98203 A40 2.15581 0.00000 0.00000 0.00000 0.00000 2.15582 A41 2.14534 -0.00000 0.00000 -0.00000 -0.00000 2.14534 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10815 0.00000 0.00000 0.00000 0.00000 2.10815 A44 2.24822 -0.00000 0.00000 -0.00000 -0.00000 2.24822 A45 1.99045 -0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08372 0.00000 0.00000 -0.00000 -0.00000 2.08372 A47 2.20894 0.00000 0.00000 0.00000 0.00000 2.20894 A48 2.11562 0.00000 0.00000 0.00000 0.00000 2.11562 A49 2.08943 0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07813 -0.00000 0.00000 0.00000 0.00000 2.07813 A51 2.10696 -0.00000 0.00000 -0.00000 -0.00000 2.10696 A52 2.09791 -0.00000 0.00000 -0.00000 -0.00000 2.09791 A53 2.07814 0.00000 0.00000 0.00000 0.00000 2.07814 A54 2.08860 0.00000 0.00000 0.00000 0.00000 2.08860 A55 2.10152 -0.00000 0.00000 -0.00000 -0.00000 2.10152 A56 2.09302 -0.00000 0.00000 0.00000 0.00000 2.09302 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09348 -0.00000 0.00000 -0.00000 -0.00000 2.09348 A59 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0.00000 2.11950 A78 2.08233 0.00000 0.00000 0.00000 0.00000 2.08233 A79 2.11929 -0.00000 0.00000 0.00000 0.00000 2.11930 A80 2.08156 -0.00000 0.00000 -0.00000 -0.00000 2.08156 A81 2.08326 0.00000 0.00000 0.00000 0.00000 2.08326 A82 2.05437 -0.00000 0.00000 -0.00000 -0.00000 2.05437 A83 2.14550 -0.00000 0.00000 -0.00000 -0.00000 2.14550 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14206 0.00000 0.00000 0.00000 0.00000 3.14206 D1 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D2 3.14059 0.00000 0.00000 0.00001 0.00001 3.14060 D3 0.00746 -0.00000 0.00000 -0.00000 -0.00000 0.00746 D4 -3.10984 -0.00000 0.00000 -0.00000 -0.00000 -3.10984 D5 1.28385 -0.00000 0.00000 -0.00000 -0.00000 1.28385 D6 -0.82652 0.00000 0.00000 -0.00000 -0.00000 -0.82652 D7 -2.93370 -0.00000 0.00000 -0.00000 -0.00000 -2.93371 D8 0.00848 0.00000 0.00000 0.00000 0.00000 0.00848 D9 3.06138 -0.00000 0.00000 -0.00000 -0.00000 3.06138 D10 -0.01004 0.00000 0.00000 -0.00000 -0.00000 -0.01004 D11 3.13976 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.444597D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995443 7.984298 6.706315 2 9 0 -2.014303 10.796734 2.824209 3 9 0 2.463746 9.476366 0.054286 4 8 0 1.049214 8.394192 4.507368 5 7 0 1.083032 11.160037 5.095509 6 7 0 2.108702 10.875570 5.924531 7 7 0 2.700848 12.490056 4.453918 8 7 0 -0.529434 7.361493 6.476603 9 7 0 3.814986 4.264230 11.912593 10 6 0 3.051102 11.699991 5.501643 11 6 0 1.454052 12.115005 4.224475 12 6 0 -0.144469 10.404105 5.144610 13 6 0 -0.084090 9.167659 4.204843 14 6 0 -1.387654 8.322016 4.372604 15 6 0 -1.376626 7.099753 3.447386 16 6 0 -1.519684 7.874234 5.800089 17 6 0 -2.201416 7.296719 8.061960 18 6 0 -0.888170 7.035718 7.764634 19 6 0 3.016086 4.736453 11.211060 20 6 0 0.111761 6.450622 8.664183 21 6 0 -0.089853 6.417312 10.052426 22 6 0 0.857273 5.852858 10.892013 23 6 0 2.034527 5.316018 10.349379 24 6 0 2.251844 5.351020 8.964597 25 6 0 1.295140 5.914783 8.134201 26 6 0 0.062859 9.644520 2.768862 27 6 0 1.203653 9.323511 2.033393 28 6 0 1.350577 9.800498 0.738776 29 6 0 0.394186 10.599690 0.128433 30 6 0 -0.749339 10.926290 0.851623 31 6 0 -0.894014 10.448221 2.145032 32 1 0 4.024370 11.736133 5.972224 33 1 0 0.792761 12.501758 3.462274 34 1 0 0.850016 7.941960 5.352326 35 1 0 -2.242499 8.956741 4.125403 36 1 0 -2.739547 7.104414 8.979631 37 1 0 -0.985669 6.851884 10.484658 38 1 0 0.697496 5.832430 11.965098 39 1 0 3.163806 4.934620 8.549071 40 1 0 1.454547 5.937025 7.061514 41 1 0 1.972611 8.706132 2.481047 42 1 0 0.543398 10.955666 -0.885221 43 1 0 -1.529817 11.547841 0.425537 44 1 0 -0.974930 11.057083 4.874127 45 1 0 -0.276422 10.078948 6.177757 46 1 0 -0.498370 6.482902 3.651088 47 1 0 -2.273728 6.494756 3.601385 48 1 0 -1.346471 7.412748 2.400483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893176 0.000000 3 F 8.733756 5.428514 0.000000 4 O 4.621973 4.241505 4.796033 0.000000 5 N 5.414237 3.858015 5.491361 2.827888 0.000000 6 N 5.918018 5.159204 6.045130 3.047638 1.349147 7 N 7.604135 5.268390 5.338100 4.416656 2.190415 8 N 2.553793 5.229311 7.394455 2.726992 4.351598 9 N 9.344848 12.619546 13.023503 8.918713 10.074143 10 C 7.198493 5.800246 5.912968 3.990544 2.080816 11 C 6.558984 3.965864 5.037100 3.753448 1.344738 12 C 4.052461 3.005777 5.794383 2.422954 1.442429 13 C 4.016675 2.878499 4.879948 1.405044 2.474880 14 C 2.853987 2.985706 5.900312 2.441659 3.831611 15 C 3.744810 3.802978 5.648882 2.946835 5.025150 16 C 1.735287 4.200181 7.172782 2.922452 4.250537 17 C 1.714940 6.302313 9.520370 4.940260 5.874747 18 C 2.541740 6.310405 8.754517 4.026002 5.293380 19 C 8.184113 11.505263 12.134474 7.885882 9.077394 20 C 3.979965 7.583807 9.424292 4.683524 5.988104 21 C 4.700464 8.667754 10.762968 5.996098 6.959893 22 C 6.075075 9.888241 11.539796 6.874512 7.862352 23 C 6.759603 10.151820 11.112230 6.676458 7.915873 24 C 6.290311 9.249874 9.821254 5.529386 7.076768 25 C 4.973013 7.936112 8.907050 4.400212 6.065585 26 C 5.254815 2.375976 3.627872 2.357672 2.958180 27 C 6.423558 3.626433 2.351183 2.647270 3.572665 28 C 7.602499 4.082148 1.346378 4.033708 4.571767 29 C 7.848464 3.620339 2.355936 4.946550 5.045824 30 C 6.926595 2.346916 3.614131 4.796956 4.628477 31 C 5.593945 1.355652 4.073115 3.684535 3.622252 32 H 7.993305 6.874448 6.524116 4.708070 3.122817 33 H 6.729170 3.345720 4.853820 4.246184 2.133525 34 H 4.077086 4.769217 5.746978 0.978850 3.236706 35 H 2.858964 2.265116 6.244417 3.361210 4.105457 36 H 2.451050 7.214459 10.600104 6.001615 6.793128 37 H 4.426899 8.677696 11.295089 6.499805 7.202960 38 H 6.776661 10.749605 12.580355 7.893293 8.701912 39 H 7.115661 9.692844 9.658100 5.724989 7.417042 40 H 4.911202 7.321506 7.914964 3.567300 5.593125 41 H 6.561668 4.514848 2.592999 2.248542 3.694375 42 H 8.887285 4.508543 2.599758 5.991411 6.008503 43 H 7.368519 2.559789 4.514131 5.766996 5.365260 44 H 4.108697 2.313059 6.128134 3.364916 2.072394 45 H 3.472752 3.844702 6.735616 2.717703 2.046492 46 H 4.221845 4.646604 5.538225 2.604086 5.144199 47 H 3.518550 4.379305 6.626882 3.933269 5.938442 48 H 4.646069 3.475183 4.927566 3.337889 5.216112 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428688 6.389690 0.000000 9 N 9.081745 11.159630 7.616890 0.000000 10 C 1.321598 1.358164 5.709058 9.847554 0.000000 11 C 2.203397 1.322046 5.621581 11.239031 2.086615 12 C 2.430501 3.595007 3.343635 9.958963 3.466766 13 C 3.268428 4.342377 2.936232 9.932563 4.233654 14 C 4.599306 5.839094 2.466973 10.019208 5.691045 15 C 5.704433 6.833320 3.156327 10.327282 6.707230 16 C 4.710488 6.397725 1.304289 8.879951 5.968046 17 C 5.996157 8.001307 2.305012 7.760185 7.316623 18 C 5.206888 7.320635 1.376171 6.856120 6.511100 19 C 8.152269 10.289641 6.471215 1.163350 9.004972 20 C 5.574373 7.804131 2.454857 5.389467 6.796856 21 C 6.461364 8.718344 3.724408 4.831537 7.647347 22 C 7.174231 9.428692 4.867729 3.509044 8.249723 23 C 7.105870 9.309526 5.075062 2.592283 8.080165 24 C 6.307388 8.456576 4.238823 3.509302 7.276008 25 C 5.491260 7.665163 2.858263 4.832204 6.594118 26 C 3.957171 4.230304 4.394356 11.253168 4.541217 27 C 4.285902 4.257645 5.157056 11.402367 4.592329 28 C 5.350008 4.781133 6.511977 12.711324 5.402293 29 C 6.050655 5.253950 7.185976 13.809647 6.094362 30 C 5.822832 5.227398 6.663073 13.695297 6.055135 31 C 4.845983 4.735301 5.331352 12.482855 5.328950 32 H 2.100625 2.150666 6.334746 9.547835 1.081667 33 H 3.230928 2.150416 6.103827 12.181896 3.146738 34 H 3.243112 4.991783 1.871850 8.084173 4.357737 35 H 5.084458 6.085139 3.317763 10.924885 6.118960 36 H 6.860085 8.892981 3.349006 7.722099 8.169905 37 H 6.823484 9.041527 4.066001 5.637486 8.039285 38 H 7.994573 10.235000 5.828119 3.490094 9.041237 39 H 6.579995 8.606348 4.881071 3.490951 7.420900 40 H 5.109782 7.162056 2.511456 5.648263 6.180126 41 H 4.072169 4.329045 4.902320 10.586732 4.387520 42 H 6.987798 5.959476 8.262294 14.807520 6.901785 43 H 6.627949 5.917275 7.425744 14.614047 6.839212 44 H 3.262680 3.967534 4.052627 10.891563 4.125050 45 H 2.527360 4.201095 2.745521 9.134490 3.762622 46 H 5.591145 6.853133 2.959125 9.580188 6.575814 47 H 6.617721 7.836890 3.472848 10.541530 7.685002 48 H 6.028952 6.810025 4.157514 11.270937 6.880137 11 12 13 14 15 11 C 0.000000 12 C 2.515770 0.000000 13 C 3.324623 1.554222 0.000000 14 C 4.741730 2.544915 1.562861 0.000000 15 C 5.811141 3.913760 2.553551 1.532996 0.000000 16 C 5.413854 2.953154 2.505731 1.501884 2.481028 17 C 7.162724 4.732633 4.781301 3.914689 4.691841 18 C 6.619508 4.331703 4.226562 3.661955 4.345264 19 C 10.280824 8.883311 8.850636 8.888963 9.227987 20 C 7.321065 5.299347 5.225548 4.916097 5.463665 21 C 8.295321 6.323303 6.462094 6.129646 6.763731 22 C 9.166608 7.399323 7.522786 7.323874 7.871946 23 C 9.169385 7.597781 7.555064 7.514598 7.902860 24 C 8.297995 6.772613 6.532885 6.569564 6.831068 25 C 7.331710 5.582485 5.284253 5.209776 5.523470 26 C 3.187087 2.502824 1.520208 2.534757 3.001391 27 C 3.557525 3.558762 2.529381 3.631773 3.688132 28 C 4.185421 4.691575 3.804258 4.784196 4.697683 29 C 4.494114 5.048805 4.347020 5.135732 5.138169 30 C 4.200490 4.366724 3.844402 4.425720 4.666247 31 C 3.551855 3.092124 2.557076 3.118735 3.625090 32 H 3.131246 4.454039 5.157532 6.595831 7.552588 33 H 1.080664 2.847596 3.526541 4.801370 5.821350 34 H 4.364769 2.663513 1.921355 2.472137 3.048941 35 H 4.863017 2.745064 2.170144 1.093044 2.158205 36 H 8.081077 5.685928 5.840122 4.953268 5.697659 37 H 8.534786 6.468540 6.753646 6.299213 7.052481 38 H 9.998018 8.253979 8.482699 8.257835 8.857737 39 H 8.554724 7.242258 6.880389 7.045077 7.164532 40 H 6.798252 5.117243 4.578752 4.582197 4.735969 41 H 3.863788 3.802591 2.722957 3.875166 3.838183 42 H 5.318116 6.093951 5.431341 6.189491 6.109504 43 H 4.863855 5.049453 4.694524 5.099559 5.379640 44 H 2.727857 1.090508 2.193505 2.811131 4.225803 45 H 3.309891 1.091115 2.181703 2.753220 4.188195 46 H 5.988432 4.210901 2.772399 2.166508 1.092399 47 H 6.772871 4.711506 3.507575 2.172276 1.092945 48 H 5.768977 4.233586 2.815853 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726415 6.610153 5.692775 0.000000 20 C 3.590448 2.535615 1.466761 4.226117 0.000000 21 C 4.716927 3.032163 2.500745 3.716797 1.403202 22 C 5.971899 4.410161 3.771767 2.451250 2.424116 23 C 6.314501 5.205639 4.263852 1.428933 2.797185 24 C 5.532192 4.942877 3.760028 2.451194 2.424733 25 C 4.148585 3.760435 2.481918 3.717147 1.402993 26 C 3.850545 6.217395 5.715596 10.202028 6.705086 27 C 4.868776 7.214292 6.515892 10.419002 7.308427 28 C 6.129094 8.515550 7.875194 11.751051 8.693009 29 C 6.577135 8.977061 8.523960 12.809236 9.494923 30 C 5.864793 8.201907 7.933823 12.641616 9.044843 31 C 4.514014 6.830176 6.574583 11.406404 7.713087 32 H 6.758730 7.926904 7.031336 8.800997 7.105757 33 H 5.676862 7.564036 7.156355 11.193159 8.008737 34 H 2.412583 4.131548 3.108343 7.020819 3.706414 35 H 2.121051 4.272452 4.332267 9.781109 5.694181 36 H 3.491443 1.081058 2.215521 6.611643 2.942262 37 H 4.824475 2.746887 2.727972 4.584403 2.163214 38 H 6.862374 5.077629 4.648240 2.673125 3.409001 39 H 6.175217 5.882381 4.631249 2.673439 3.409764 40 H 3.766965 4.026876 2.681386 4.593311 2.152999 41 H 4.889194 7.110242 6.236236 9.646778 6.839682 42 H 7.644927 10.048579 9.603925 13.824356 10.567537 43 H 6.510093 8.765731 8.639058 13.542073 9.826073 44 H 3.359270 5.080048 4.953174 9.799760 6.063407 45 H 2.559121 3.872547 3.486210 8.044688 4.415625 46 H 2.756283 4.797756 4.168791 8.517903 5.050190 47 H 2.702931 4.532670 4.420979 9.432970 5.596822 48 H 3.435155 5.726842 5.396879 10.189245 6.502773 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411227 1.403059 0.000000 24 C 2.793545 2.431379 1.402168 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967966 8.999632 8.949170 7.849391 6.649535 27 C 8.626937 9.520534 9.268548 8.057356 6.989110 28 C 10.013234 10.904836 10.627420 9.395439 8.354291 29 C 10.780177 11.772915 11.622205 10.444005 9.319463 30 C 10.267452 11.363554 11.376838 10.291311 9.073645 31 C 8.911890 10.034643 10.110746 9.076583 7.823976 32 H 7.865414 8.297455 8.021025 7.270888 6.783138 33 H 9.012746 9.970610 10.030406 9.139887 8.091200 34 H 5.029795 5.920518 5.767944 4.661180 3.470794 35 H 6.797954 8.064099 8.383656 7.524503 6.151330 36 H 2.940047 4.261539 5.278859 5.290426 4.290533 37 H 1.085433 2.135516 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144950 1.084695 41 H 8.174242 8.951508 8.567809 7.305558 6.341037 42 H 11.858743 12.839019 12.658805 11.460793 10.359807 43 H 11.003309 12.152290 12.248380 11.207904 9.956668 44 H 7.008967 8.164305 8.484989 7.726783 6.498042 45 H 5.334364 6.431898 6.740060 6.042509 4.861867 46 H 6.414695 7.393627 7.255639 6.089189 4.861866 47 H 6.811111 7.960430 8.092336 7.110062 5.798241 48 H 7.818069 8.910433 8.888890 7.764418 6.488260 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789203 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507263 5.412170 6.187474 6.972778 7.047319 33 H 3.029420 3.508815 3.876261 3.858914 3.416968 34 H 3.192587 3.612348 4.998957 5.878807 5.632094 35 H 2.761869 4.048085 5.009128 5.062327 4.101985 36 H 7.271813 8.289961 9.586954 10.019029 9.199575 37 H 8.272348 9.073366 10.446750 11.099615 10.461931 38 H 9.975246 10.539573 11.924864 12.764223 12.310567 39 H 8.075261 8.096828 9.378981 10.520027 10.510163 40 H 5.840306 6.067392 7.410415 8.422139 8.265145 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413271 3.873590 3.383488 2.165420 1.084906 44 H 2.739431 3.977596 4.907965 4.960373 4.030948 45 H 3.453173 4.465093 5.683940 6.108617 5.413811 46 H 3.330035 3.685496 4.786085 5.491239 5.257727 47 H 4.009208 4.748961 5.679617 6.002470 5.433548 48 H 2.665092 3.207632 3.966949 4.283538 3.885937 31 32 33 34 35 31 C 0.000000 32 H 6.363696 0.000000 33 H 2.966033 4.162851 0.000000 34 H 4.428286 4.985634 4.936327 0.000000 35 H 2.822197 7.099959 4.713776 3.478328 0.000000 36 H 7.829354 8.732004 8.488212 5.171440 5.219359 37 H 9.082478 8.325770 9.186826 5.558673 6.815436 38 H 10.966865 9.046343 10.806804 6.942775 8.936761 39 H 9.374295 7.324021 9.421195 4.961542 8.060672 40 H 7.073785 6.435852 7.515864 2.703063 5.604247 41 H 3.371248 5.057563 4.094096 3.176227 4.531430 42 H 3.392062 7.729868 4.620963 6.934222 6.071513 43 H 2.137773 7.851763 3.940317 6.552803 4.572825 44 H 2.797360 5.163325 2.684240 3.641853 2.564909 45 H 4.096420 4.613601 3.793021 2.552825 3.055644 46 H 4.260105 7.310218 6.158677 2.615570 3.063796 47 H 4.433335 8.529886 6.745871 3.862378 2.517328 48 H 3.079621 7.764980 5.621541 3.717256 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324858 0.000000 38 H 4.726967 2.462526 0.000000 39 H 6.304202 4.963924 4.307898 0.000000 40 H 4.757352 4.302272 4.962781 2.477742 0.000000 41 H 8.185446 8.731978 9.991561 7.243215 5.377455 42 H 11.087163 12.184138 13.834811 11.494581 9.442857 43 H 9.714938 11.114587 13.068600 11.478527 9.188247 44 H 5.965956 7.011553 8.965259 8.253418 6.074703 45 H 4.771303 5.428293 7.243945 6.627398 4.575238 46 H 5.813994 6.860852 8.424724 6.308641 3.967729 47 H 5.432697 7.011853 8.900479 7.515344 5.116991 48 H 6.732081 8.111635 9.907424 8.018033 5.634596 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465624 5.956987 4.509845 0.000000 45 H 4.539651 7.164244 6.067675 1.773165 0.000000 46 H 3.523846 6.455153 6.092756 4.758789 4.400553 47 H 4.916984 6.925717 6.014406 4.911372 4.844930 48 H 3.563093 5.188422 4.586177 4.420196 4.745674 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327058 0.0737501 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8662504602 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8118439650 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= 0.000032 0.000002 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 376. Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 1630 133. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2391 71. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000244 -0.000002974 -0.000001914 2 9 -0.000000522 -0.000001597 -0.000000790 3 9 0.000001991 0.000002650 0.000001371 4 8 0.000000631 0.000000557 0.000000595 5 7 -0.000001849 0.000000559 0.000000818 6 7 -0.000002376 0.000001531 0.000001545 7 7 -0.000002974 0.000002140 0.000002075 8 7 0.000000637 -0.000000914 -0.000000506 9 7 0.000000218 0.000001932 0.000001317 10 6 -0.000002697 0.000002261 0.000001694 11 6 -0.000002229 0.000001326 0.000000901 12 6 -0.000001497 -0.000000249 0.000000075 13 6 0.000000102 -0.000000309 -0.000000096 14 6 0.000000804 -0.000001292 -0.000001037 15 6 0.000002323 -0.000001252 -0.000001273 16 6 0.000000364 -0.000001482 -0.000001061 17 6 -0.000000208 -0.000002584 -0.000001457 18 6 -0.000000027 -0.000001411 -0.000000972 19 6 -0.000000055 0.000001456 0.000000755 20 6 0.000000025 -0.000000687 -0.000000504 21 6 -0.000000653 -0.000001090 -0.000000523 22 6 -0.000000865 -0.000000285 -0.000000097 23 6 0.000000246 0.000000636 0.000000392 24 6 0.000000834 0.000001100 0.000000534 25 6 0.000000691 0.000000479 0.000000169 26 6 0.000000485 0.000000191 -0.000000057 27 6 0.000001081 0.000001293 0.000000625 28 6 0.000001720 0.000001502 0.000000598 29 6 0.000001082 0.000000864 0.000000382 30 6 0.000000340 -0.000000169 -0.000000236 31 6 0.000000261 -0.000000631 -0.000000356 32 1 -0.000003060 0.000003027 0.000002513 33 1 -0.000002307 0.000000658 0.000000849 34 1 0.000000457 0.000000595 0.000000043 35 1 0.000000372 -0.000001951 -0.000001336 36 1 -0.000000762 -0.000003133 -0.000001916 37 1 -0.000001290 -0.000001918 -0.000000967 38 1 -0.000001242 -0.000000695 -0.000000206 39 1 0.000001387 0.000001938 0.000000963 40 1 0.000001351 0.000000689 0.000000234 41 1 0.000001447 0.000001866 0.000000883 42 1 0.000001379 0.000001149 0.000000441 43 1 0.000000167 -0.000000809 -0.000000561 44 1 -0.000001830 -0.000000980 -0.000000302 45 1 -0.000001726 -0.000000713 -0.000000100 46 1 0.000002699 -0.000000421 -0.000000751 47 1 0.000002727 -0.000001895 -0.000001694 48 1 0.000002590 -0.000000958 -0.000001062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003133 RMS 0.000001348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000378 RMS 0.000000067 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= 1.55D-11 DEPred=-1.44D-11 R=-1.07D+00 Trust test=-1.07D+00 RLast= 8.35D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-5.95392522D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.39759560D-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 3.27922 -0.00000 0.00000 -0.00000 -0.00000 3.27922 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R4 2.54429 -0.00000 0.00000 -0.00000 -0.00000 2.54428 R5 2.65515 -0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.84976 -0.00000 0.00000 -0.00000 -0.00000 1.84976 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54119 0.00000 0.00000 0.00000 0.00000 2.54119 R9 2.72580 0.00000 0.00000 0.00000 0.00000 2.72580 R10 2.49746 -0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49830 -0.00000 0.00000 -0.00000 -0.00000 2.49830 R13 2.46475 0.00000 0.00000 0.00000 0.00000 2.46475 R14 2.60059 -0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06076 0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70029 -0.00000 0.00000 -0.00000 -0.00000 2.70029 R33 2.65167 -0.00000 0.00000 0.00000 0.00000 2.65167 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65140 0.00000 0.00000 0.00000 0.00000 2.65140 R38 2.05055 0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64971 0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 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 1.56443 -0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85047 -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=-1.490089D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995439 7.984303 6.706314 2 9 0 -2.014303 10.796740 2.824214 3 9 0 2.463722 9.476348 0.054264 4 8 0 1.049216 8.394200 4.507366 5 7 0 1.083039 11.160034 5.095514 6 7 0 2.108687 10.875577 5.924566 7 7 0 2.700877 12.490034 4.453939 8 7 0 -0.529428 7.361502 6.476604 9 7 0 3.814985 4.264230 11.912594 10 6 0 3.051102 11.699985 5.501686 11 6 0 1.454086 12.114985 4.224472 12 6 0 -0.144468 10.404113 5.144603 13 6 0 -0.084089 9.167664 4.204839 14 6 0 -1.387652 8.322021 4.372604 15 6 0 -1.376626 7.099756 3.447387 16 6 0 -1.519680 7.874242 5.800090 17 6 0 -2.201413 7.296723 8.061959 18 6 0 -0.888166 7.035724 7.764634 19 6 0 3.016087 4.736454 11.211060 20 6 0 0.111764 6.450627 8.664182 21 6 0 -0.089863 6.417290 10.052423 22 6 0 0.857262 5.852835 10.892010 23 6 0 2.034529 5.316021 10.349379 24 6 0 2.251860 5.351049 8.964600 25 6 0 1.295156 5.914812 8.134203 26 6 0 0.062855 9.644521 2.768856 27 6 0 1.203642 9.323506 2.033380 28 6 0 1.350559 9.800487 0.738760 29 6 0 0.394166 10.599680 0.128421 30 6 0 -0.749353 10.926286 0.851617 31 6 0 -0.894020 10.448222 2.145029 32 1 0 4.024358 11.736130 5.972290 33 1 0 0.792815 12.501727 3.462247 34 1 0 0.850016 7.941970 5.352324 35 1 0 -2.242497 8.956746 4.125402 36 1 0 -2.739546 7.104416 8.979628 37 1 0 -0.985690 6.851842 10.484654 38 1 0 0.697474 5.832387 11.965093 39 1 0 3.163831 4.934669 8.549076 40 1 0 1.454574 5.937073 7.061519 41 1 0 1.972601 8.706126 2.481031 42 1 0 0.543372 10.955651 -0.885236 43 1 0 -1.529831 11.547838 0.425534 44 1 0 -0.974923 11.057097 4.874115 45 1 0 -0.276431 10.078956 6.177750 46 1 0 -0.498369 6.482905 3.651089 47 1 0 -2.273727 6.494760 3.601391 48 1 0 -1.346472 7.412749 2.400484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893172 0.000000 3 F 8.733751 5.428514 0.000000 4 O 4.621972 4.241503 4.796039 0.000000 5 N 5.414234 3.858020 5.491383 2.827879 0.000000 6 N 5.917998 5.159210 6.045192 3.047650 1.349147 7 N 7.604132 5.268413 5.338135 4.416639 2.190415 8 N 2.553793 5.229308 7.394455 2.726991 4.351587 9 N 9.344848 12.619547 13.023521 8.918719 10.074137 10 C 7.198477 5.800262 5.913035 3.990543 2.080815 11 C 6.558990 3.965881 5.037103 3.753424 1.344738 12 C 4.052462 3.005769 5.794390 2.422953 1.442429 13 C 4.016675 2.878496 4.879949 1.405044 2.474880 14 C 2.853986 2.985705 5.900306 2.441658 3.831610 15 C 3.744807 3.802982 5.648871 2.946836 5.025150 16 C 1.735287 4.200177 7.172778 2.922451 4.250530 17 C 1.714940 6.302310 9.520369 4.940261 5.874742 18 C 2.541740 6.310402 8.754519 4.026003 5.293372 19 C 8.184113 11.505264 12.134489 7.885887 9.077388 20 C 3.979965 7.583805 9.424298 4.683526 5.988096 21 C 4.700462 8.667760 10.762983 5.996109 6.959904 22 C 6.075073 9.888247 11.539814 6.874523 7.862360 23 C 6.759603 10.151820 11.112242 6.676463 7.915865 24 C 6.290313 9.249868 9.821256 5.529382 7.076742 25 C 4.973014 7.936103 8.907048 4.400205 6.065557 26 C 5.254813 2.375976 3.627872 2.357674 2.958191 27 C 6.423555 3.626432 2.351183 2.647274 3.572680 28 C 7.602494 4.082149 1.346378 4.033713 4.571788 29 C 7.848458 3.620339 2.355936 4.946553 5.045845 30 C 6.926589 2.346917 3.614131 4.796958 4.628494 31 C 5.593941 1.355652 4.073115 3.684536 3.622265 32 H 7.993282 6.874465 6.524204 4.708076 3.122816 33 H 6.729187 3.345741 4.853783 4.246151 2.133525 34 H 4.077083 4.769212 5.746982 0.978850 3.236694 35 H 2.858963 2.265114 6.244410 3.361209 4.105459 36 H 2.451049 7.214455 10.600103 6.001616 6.793125 37 H 4.426897 8.677708 11.295110 6.499822 7.202985 38 H 6.776659 10.749615 12.580379 7.893308 8.701931 39 H 7.115663 9.692833 9.658097 5.724978 7.417005 40 H 4.911205 7.321491 7.914952 3.567280 5.593079 41 H 6.561666 4.514848 2.592999 2.248548 3.694388 42 H 8.887278 4.508544 2.599758 5.991415 6.008526 43 H 7.368513 2.559790 4.514131 5.766998 5.365277 44 H 4.108710 2.313049 6.128133 3.364916 2.072395 45 H 3.472745 3.844687 6.735626 2.717706 2.046491 46 H 4.221843 4.646607 5.538216 2.604088 5.144196 47 H 3.518544 4.379308 6.626869 3.933270 5.938440 48 H 4.646066 3.475190 4.927552 3.337891 5.216115 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428670 6.389670 0.000000 9 N 9.081731 11.159598 7.616890 0.000000 10 C 1.321598 1.358164 5.709036 9.847523 0.000000 11 C 2.203397 1.322046 5.621568 11.239014 2.086615 12 C 2.430500 3.595007 3.343635 9.958972 3.466765 13 C 3.268439 4.342376 2.936233 9.932570 4.233661 14 C 4.599307 5.839094 2.466974 10.019210 5.691046 15 C 5.704441 6.833320 3.156328 10.327282 6.707236 16 C 4.710473 6.397715 1.304290 8.879952 5.968031 17 C 5.996133 8.001296 2.305012 7.760184 7.316599 18 C 5.206865 7.320617 1.376171 6.856121 6.511075 19 C 8.152253 10.289609 6.471216 1.163350 9.004940 20 C 5.574351 7.804108 2.454857 5.389467 6.796827 21 C 6.461358 8.718341 3.724411 4.831537 7.647335 22 C 7.174225 9.428684 4.867731 3.509043 8.249708 23 C 7.105852 9.309495 5.075063 2.592283 8.080133 24 C 6.307354 8.456524 4.238822 3.509303 7.275957 25 C 5.491222 7.665112 2.858261 4.832204 6.594067 26 C 3.957200 4.230320 4.394356 11.253176 4.541245 27 C 4.285949 4.257665 5.157056 11.402380 4.592374 28 C 5.350062 4.781169 6.511977 12.711338 5.402351 29 C 6.050703 5.253995 7.185975 13.809659 6.094420 30 C 5.822867 5.227439 6.663071 13.695305 6.055180 31 C 4.846007 4.735329 5.331351 12.482861 5.328981 32 H 2.100625 2.150666 6.334720 9.547792 1.081667 33 H 3.230928 2.150416 6.103817 12.181881 3.146738 34 H 3.243110 4.991760 1.871847 8.084180 4.357724 35 H 5.084458 6.085147 3.317764 10.924887 6.118963 36 H 6.860060 8.892972 3.349007 7.722100 8.169880 37 H 6.823490 9.041544 4.066005 5.637484 8.039288 38 H 7.994577 10.235005 5.828121 3.490093 9.041234 39 H 6.579952 8.606278 4.881068 3.490952 7.420835 40 H 5.109730 7.161986 2.511452 5.648263 6.180059 41 H 4.072219 4.329054 4.902322 10.586746 4.387563 42 H 6.987849 5.959526 8.262293 14.807532 6.901848 43 H 6.627979 5.917320 7.425743 14.614054 6.839255 44 H 3.262675 3.967539 4.052635 10.891577 4.125049 45 H 2.527349 4.201093 2.745519 9.134504 3.762615 46 H 5.591154 6.853126 2.959126 9.580188 6.575817 47 H 6.617723 7.836890 3.472848 10.541527 7.685004 48 H 6.028968 6.810032 4.157515 11.270938 6.880153 11 12 13 14 15 11 C 0.000000 12 C 2.515771 0.000000 13 C 3.324616 1.554222 0.000000 14 C 4.741729 2.544915 1.562860 0.000000 15 C 5.811137 3.913761 2.553552 1.532997 0.000000 16 C 5.413849 2.953153 2.505731 1.501884 2.481028 17 C 7.162725 4.732637 4.781303 3.914689 4.691838 18 C 6.619500 4.331707 4.226564 3.661955 4.345263 19 C 10.280807 8.883319 8.850642 8.888965 9.227987 20 C 7.321053 5.299353 5.225552 4.916097 5.463663 21 C 8.295331 6.323324 6.462107 6.129649 6.763727 22 C 9.166613 7.399343 7.522798 7.323877 7.871942 23 C 9.169369 7.597789 7.555069 7.514600 7.902859 24 C 8.297958 6.772608 6.532881 6.569563 6.831070 25 C 7.331672 5.582477 5.284247 5.209774 5.523473 26 C 3.187088 2.502826 1.520208 2.534755 3.001389 27 C 3.557522 3.558767 2.529382 3.631769 3.688125 28 C 4.185428 4.691580 3.804259 4.784191 4.697674 29 C 4.494131 5.048808 4.347020 5.135727 5.138162 30 C 4.200511 4.366724 3.844401 4.425716 4.666243 31 C 3.551870 3.092122 2.557075 3.118732 3.625089 32 H 3.131246 4.454038 5.157542 6.595831 7.552597 33 H 1.080664 2.847597 3.526525 4.801367 5.821339 34 H 4.364746 2.663511 1.921354 2.472134 3.048941 35 H 4.863025 2.745062 2.170143 1.093044 2.158205 36 H 8.081081 5.685933 5.840124 4.953267 5.697654 37 H 8.534815 6.468572 6.753665 6.299219 7.052476 38 H 9.998036 8.254006 8.482715 8.257840 8.857732 39 H 8.554670 7.242244 6.880380 7.045075 7.164536 40 H 6.798193 5.117220 4.578736 4.582193 4.735976 41 H 3.863776 3.802599 2.722959 3.875162 3.838175 42 H 5.318136 6.093954 5.431341 6.189485 6.109495 43 H 4.863882 5.049451 4.694523 5.099556 5.379638 44 H 2.727865 1.090508 2.193506 2.811138 4.225809 45 H 3.309894 1.091115 2.181702 2.753213 4.188190 46 H 5.988420 4.210902 2.772400 2.166508 1.092399 47 H 6.772869 4.711506 3.507575 2.172276 1.092945 48 H 5.768976 4.233587 2.815854 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726416 6.610153 5.692775 0.000000 20 C 3.590448 2.535614 1.466761 4.226117 0.000000 21 C 4.716929 3.032160 2.500745 3.716796 1.403202 22 C 5.971900 4.410158 3.771767 2.451249 2.424116 23 C 6.314502 5.205639 4.263852 1.428932 2.797185 24 C 5.532191 4.942879 3.760028 2.451194 2.424733 25 C 4.148584 3.760438 2.481918 3.717147 1.402993 26 C 3.850543 6.217395 5.715598 10.202035 6.705089 27 C 4.868773 7.214292 6.515894 10.419012 7.308431 28 C 6.129091 8.515550 7.875196 11.751064 8.693014 29 C 6.577130 8.977058 8.523960 12.809246 9.494926 30 C 5.864790 8.201904 7.933822 12.641622 9.044845 31 C 4.514011 6.830175 6.574583 11.406409 7.713088 32 H 6.758712 7.926871 7.031302 8.800954 7.105718 33 H 5.676862 7.564048 7.156355 11.193146 8.008731 34 H 2.412579 4.131547 3.108343 7.020825 3.706416 35 H 2.121051 4.272452 4.332268 9.781111 5.694182 36 H 3.491442 1.081058 2.215522 6.611645 2.942264 37 H 4.824478 2.746881 2.727973 4.584403 2.163214 38 H 6.862376 5.077625 4.648240 2.673125 3.409001 39 H 6.175216 5.882383 4.631249 2.673440 3.409764 40 H 3.766963 4.026881 2.681387 4.593311 2.152999 41 H 4.889193 7.110244 6.236240 9.646790 6.839689 42 H 7.644922 10.048576 9.603924 13.824366 10.567540 43 H 6.510089 8.765728 8.639056 13.542079 9.826074 44 H 3.359279 5.080063 4.953187 9.799773 6.063420 45 H 2.559113 3.872547 3.486213 8.044701 4.415633 46 H 2.756284 4.797753 4.168789 8.517902 5.050188 47 H 2.702931 4.532664 4.420974 9.432966 5.596818 48 H 3.435156 5.726839 5.396878 10.189246 6.502772 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411228 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967979 8.999644 8.949176 7.849388 6.649530 27 C 8.626951 9.520549 9.268557 8.057356 6.989107 28 C 10.013249 10.904852 10.627429 9.395440 8.354288 29 C 10.780189 11.772928 11.622213 10.444004 9.319459 30 C 10.267463 11.363565 11.376843 10.291309 9.073640 31 C 8.911900 10.034653 10.110749 9.076579 7.823970 32 H 7.865390 8.297427 8.020981 7.270827 6.783079 33 H 9.012763 9.970622 10.030395 9.139852 8.091166 34 H 5.029806 5.920528 5.767949 4.661178 3.470788 35 H 6.797959 8.064103 8.383658 7.524502 6.151328 36 H 2.940043 4.261536 5.278860 5.290431 4.290538 37 H 1.085433 2.135515 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144949 1.084694 41 H 8.174258 8.951526 8.567820 7.305559 6.341035 42 H 11.858755 12.839033 12.658813 11.460792 10.359803 43 H 11.003318 12.152300 12.248384 11.207901 9.956662 44 H 7.008994 8.164331 8.485002 7.726783 6.498040 45 H 5.334388 6.431921 6.740072 6.042507 4.861861 46 H 6.414690 7.393623 7.255638 6.089191 4.861869 47 H 6.811100 7.960420 8.092333 7.110065 5.798246 48 H 7.818067 8.910431 8.888890 7.764420 6.488262 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507298 5.412228 6.187549 6.972849 7.047373 33 H 3.029399 3.508779 3.876231 3.858899 3.416970 34 H 3.192587 3.612352 4.998960 5.878808 5.632094 35 H 2.761866 4.048080 5.009122 5.062320 4.101979 36 H 7.271814 8.289961 9.586953 10.019026 9.199572 37 H 8.272366 9.073386 10.446771 11.099633 10.461948 38 H 9.975263 10.539594 11.924885 12.764242 12.310583 39 H 8.075252 8.096822 9.378975 10.520020 10.510155 40 H 5.840292 6.067378 7.410403 8.422126 8.265132 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383489 2.165420 1.084906 44 H 2.739429 3.977595 4.907963 4.960368 4.030941 45 H 3.453173 4.465100 5.683947 6.108619 5.413807 46 H 3.330034 3.685491 4.786078 5.491234 5.257725 47 H 4.009205 4.748954 5.679607 6.002461 5.433543 48 H 2.665091 3.207623 3.966938 4.283529 3.885934 31 32 33 34 35 31 C 0.000000 32 H 6.363732 0.000000 33 H 2.966034 4.162851 0.000000 34 H 4.428285 4.985625 4.936299 0.000000 35 H 2.822193 7.099961 4.713787 3.478325 0.000000 36 H 7.829352 8.731968 8.488229 5.171439 5.219357 37 H 9.082494 8.325760 9.186865 5.558687 6.815444 38 H 10.966880 9.046327 10.806830 6.942789 8.936767 39 H 9.374286 7.323947 9.421142 4.961534 8.060669 40 H 7.073771 6.435780 7.515807 2.703044 5.604243 41 H 3.371248 5.057620 4.094053 3.176233 4.531426 42 H 3.392062 7.729947 4.620951 6.934223 6.071505 43 H 2.137773 7.851814 3.940332 6.552802 4.572819 44 H 2.797354 5.163321 2.684255 3.641854 2.564915 45 H 4.096414 4.613592 3.793028 2.552825 3.055634 46 H 4.260106 7.310226 6.158656 2.615571 3.063796 47 H 4.433334 8.529889 6.745865 3.862377 2.517328 48 H 3.079622 7.765001 5.621529 3.717256 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324846 0.000000 38 H 4.726961 2.462525 0.000000 39 H 6.304209 4.963924 4.307899 0.000000 40 H 4.757360 4.302272 4.962781 2.477741 0.000000 41 H 8.185448 8.732000 9.991584 7.243209 5.377441 42 H 11.087159 12.184157 13.834830 11.494575 9.442845 43 H 9.714934 11.114602 13.068615 11.478519 9.188235 44 H 5.965971 7.011593 8.965292 8.253408 6.074688 45 H 4.771304 5.428328 7.243975 6.627388 4.575218 46 H 5.813990 6.860846 8.424718 6.308646 3.967738 47 H 5.432689 7.011837 8.900466 7.515352 5.117004 48 H 6.732077 8.111632 9.907421 8.018036 5.634600 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465626 5.956982 4.509837 0.000000 45 H 4.539662 7.164247 6.067670 1.773165 0.000000 46 H 3.523839 6.455147 6.092756 4.758795 4.400551 47 H 4.916976 6.925706 6.014403 4.911378 4.844923 48 H 3.563083 5.188412 4.586176 4.420200 4.745670 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327058 0.0737501 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8658949243 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8114884804 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= -0.000030 -0.000002 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1273. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2433 584. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1273. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2391 71. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000124 -0.000003081 -0.000001825 2 9 -0.000000551 -0.000001565 -0.000001040 3 9 0.000002203 0.000002615 0.000001250 4 8 0.000000656 0.000000936 0.000000105 5 7 -0.000002243 0.000000885 0.000000722 6 7 -0.000002061 0.000001260 0.000001192 7 7 -0.000002791 0.000002106 0.000001748 8 7 0.000000348 -0.000000886 -0.000000812 9 7 0.000000089 0.000001983 0.000001196 10 6 -0.000002690 0.000002411 0.000002126 11 6 -0.000002466 0.000001027 0.000001329 12 6 -0.000001390 -0.000000484 -0.000000015 13 6 0.000000140 -0.000000049 -0.000000126 14 6 0.000000731 -0.000001314 -0.000000892 15 6 0.000002266 -0.000001051 -0.000001013 16 6 0.000000253 -0.000001712 -0.000001197 17 6 -0.000000529 -0.000002494 -0.000001680 18 6 -0.000000047 -0.000001368 -0.000000677 19 6 0.000000011 0.000001497 0.000000769 20 6 0.000000041 -0.000000664 -0.000000393 21 6 -0.000000706 -0.000001045 -0.000000494 22 6 -0.000000339 -0.000000537 -0.000000212 23 6 -0.000000005 0.000000716 0.000000530 24 6 0.000000759 0.000001068 0.000000765 25 6 0.000000894 0.000000315 0.000000089 26 6 0.000000546 0.000000151 0.000000151 27 6 0.000001317 0.000001213 0.000000515 28 6 0.000001193 0.000001686 0.000000844 29 6 0.000001176 0.000000831 0.000000358 30 6 0.000000588 -0.000000272 -0.000000243 31 6 0.000000058 -0.000000414 -0.000000463 32 1 -0.000002968 0.000003063 0.000002456 33 1 -0.000002275 0.000000708 0.000000887 34 1 0.000000627 0.000000326 0.000000340 35 1 0.000000332 -0.000002013 -0.000001313 36 1 -0.000000624 -0.000003151 -0.000001864 37 1 -0.000001313 -0.000001840 -0.000000973 38 1 -0.000001234 -0.000000651 -0.000000255 39 1 0.000001332 0.000001936 0.000000988 40 1 0.000001303 0.000000722 0.000000159 41 1 0.000001467 0.000001814 0.000000954 42 1 0.000001348 0.000001130 0.000000541 43 1 0.000000144 -0.000000829 -0.000000529 44 1 -0.000001832 -0.000001056 -0.000000344 45 1 -0.000001692 -0.000000558 -0.000000055 46 1 0.000002728 -0.000000444 -0.000000765 47 1 0.000002725 -0.000001960 -0.000001737 48 1 0.000002603 -0.000000958 -0.000001097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003151 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000458 RMS 0.000000078 Search for a local minimum. Step number 218 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 218 DE= -1.23D-11 DEPred=-1.49D-11 R= 8.24D-01 Trust test= 8.24D-01 RLast= 8.52D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-7.98695893D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.39759525D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002909 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 -0.00000 0.00000 0.00000 0.00000 3.27922 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R4 2.54428 0.00000 0.00000 0.00000 0.00000 2.54429 R5 2.65515 0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.84976 0.00000 0.00000 0.00000 0.00000 1.84976 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54119 -0.00000 0.00000 -0.00000 -0.00000 2.54119 R9 2.72580 -0.00000 0.00000 -0.00000 -0.00000 2.72580 R10 2.49746 0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49830 0.00000 0.00000 0.00000 0.00000 2.49830 R13 2.46475 -0.00000 0.00000 -0.00000 -0.00000 2.46475 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06076 -0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70029 -0.00000 0.00000 -0.00000 -0.00000 2.70029 R33 2.65167 0.00000 0.00000 -0.00000 -0.00000 2.65167 R34 2.65127 0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65140 -0.00000 0.00000 -0.00000 -0.00000 2.65140 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64971 -0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 -0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05017 -0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56443 0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85047 0.00000 0.00000 0.00000 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0.00000 0.03242 D103 0.00100 0.00000 0.00000 -0.00000 -0.00000 0.00100 D104 3.13693 0.00000 0.00000 -0.00000 -0.00000 3.13693 D105 -0.02773 -0.00000 0.00000 -0.00000 -0.00000 -0.02773 D106 3.10241 -0.00000 0.00000 -0.00000 -0.00000 3.10240 D107 -3.13141 -0.00000 0.00000 0.00000 0.00000 -3.13141 D108 -0.00128 -0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.13922 -0.00000 0.00000 -0.00000 -0.00000 3.13922 D110 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D111 0.00334 -0.00000 0.00000 -0.00000 -0.00000 0.00334 D112 -3.13584 0.00000 0.00000 0.00000 0.00000 -3.13584 D113 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D114 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D115 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 D116 3.14016 0.00000 0.00000 0.00000 0.00000 3.14016 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D120 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13079 0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000164 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.212658D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995442 7.984301 6.706317 2 9 0 -2.014302 10.796731 2.824208 3 9 0 2.463753 9.476369 0.054292 4 8 0 1.049215 8.394192 4.507370 5 7 0 1.083029 11.160041 5.095506 6 7 0 2.108706 10.875574 5.924520 7 7 0 2.700836 12.490068 4.453909 8 7 0 -0.529434 7.361491 6.476604 9 7 0 3.814983 4.264221 11.912591 10 6 0 3.051100 11.700000 5.501629 11 6 0 1.454040 12.115014 4.224473 12 6 0 -0.144469 10.404104 5.144611 13 6 0 -0.084089 9.167658 4.204845 14 6 0 -1.387653 8.322015 4.372606 15 6 0 -1.376624 7.099752 3.447387 16 6 0 -1.519684 7.874233 5.800091 17 6 0 -2.201416 7.296722 8.061962 18 6 0 -0.888170 7.035718 7.764636 19 6 0 3.016083 4.736446 11.211059 20 6 0 0.111760 6.450620 8.664184 21 6 0 -0.089850 6.417316 10.052427 22 6 0 0.857275 5.852860 10.892014 23 6 0 2.034525 5.316013 10.349379 24 6 0 2.251839 5.351009 8.964596 25 6 0 1.295135 5.914773 8.134201 26 6 0 0.062861 9.644519 2.768864 27 6 0 1.203656 9.323512 2.033396 28 6 0 1.350582 9.800500 0.738780 29 6 0 0.394191 10.599691 0.128436 30 6 0 -0.749335 10.926289 0.851624 31 6 0 -0.894012 10.448219 2.145032 32 1 0 4.024371 11.736145 5.972204 33 1 0 0.792743 12.501767 3.462278 34 1 0 0.850016 7.941959 5.352328 35 1 0 -2.242498 8.956740 4.125403 36 1 0 -2.739546 7.104418 8.979634 37 1 0 -0.985663 6.851894 10.484661 38 1 0 0.697501 5.832437 11.965099 39 1 0 3.163797 4.934603 8.549069 40 1 0 1.454540 5.937012 7.061513 41 1 0 1.972614 8.706134 2.481052 42 1 0 0.543404 10.955667 -0.885218 43 1 0 -1.529813 11.547839 0.425536 44 1 0 -0.974933 11.057080 4.874130 45 1 0 -0.276418 10.078947 6.177759 46 1 0 -0.498368 6.482901 3.651090 47 1 0 -2.273726 6.494755 3.601386 48 1 0 -1.346468 7.412747 2.400485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893175 0.000000 3 F 8.733757 5.428514 0.000000 4 O 4.621972 4.241505 4.796032 0.000000 5 N 5.414237 3.858012 5.491356 2.827891 0.000000 6 N 5.918023 5.159200 6.045114 3.047637 1.349147 7 N 7.604134 5.268382 5.338092 4.416663 2.190415 8 N 2.553793 5.229312 7.394455 2.726992 4.351603 9 N 9.344848 12.619547 13.023500 8.918712 10.074152 10 C 7.198497 5.800240 5.912952 3.990547 2.080816 11 C 6.558980 3.965856 5.037100 3.753456 1.344738 12 C 4.052458 3.005779 5.794382 2.422954 1.442429 13 C 4.016674 2.878500 4.879948 1.405044 2.474880 14 C 2.853987 2.985706 5.900313 2.441659 3.831611 15 C 3.744812 3.802978 5.648885 2.946834 5.025150 16 C 1.735287 4.200181 7.172783 2.922452 4.250540 17 C 1.714940 6.302313 9.520370 4.940260 5.874749 18 C 2.541740 6.310406 8.754517 4.026002 5.293384 19 C 8.184113 11.505264 12.134471 7.885881 9.077404 20 C 3.979965 7.583808 9.424291 4.683524 5.988111 21 C 4.700464 8.667754 10.762965 5.996096 6.959896 22 C 6.075075 9.888241 11.539792 6.874510 7.862356 23 C 6.759603 10.151821 11.112228 6.676458 7.915882 24 C 6.290311 9.249877 9.821254 5.529388 7.076781 25 C 4.973012 7.936114 8.907051 4.400215 6.065598 26 C 5.254814 2.375976 3.627872 2.357672 2.958177 27 C 6.423558 3.626433 2.351183 2.647269 3.572661 28 C 7.602499 4.082148 1.346378 4.033707 4.571761 29 C 7.848464 3.620339 2.355936 4.946549 5.045818 30 C 6.926595 2.346916 3.614131 4.796955 4.628471 31 C 5.593945 1.355652 4.073115 3.684535 3.622248 32 H 7.993311 6.874442 6.524093 4.708072 3.122817 33 H 6.729162 3.345711 4.853831 4.246195 2.133525 34 H 4.077086 4.769217 5.746977 0.978850 3.236712 35 H 2.858964 2.265116 6.244418 3.361210 4.105456 36 H 2.451050 7.214459 10.600104 6.001614 6.793129 37 H 4.426900 8.677694 11.295084 6.499801 7.202958 38 H 6.776662 10.749604 12.580350 7.893290 8.701914 39 H 7.115660 9.692848 9.658102 5.724993 7.417059 40 H 4.911201 7.321509 7.914968 3.567306 5.593142 41 H 6.561668 4.514848 2.592999 2.248541 3.694373 42 H 8.887285 4.508543 2.599758 5.991411 6.008496 43 H 7.368519 2.559789 4.514131 5.766996 5.365254 44 H 4.108690 2.313061 6.128136 3.364916 2.072394 45 H 3.472752 3.844706 6.735613 2.717702 2.046492 46 H 4.221847 4.646604 5.538228 2.604085 5.144200 47 H 3.518553 4.379304 6.626885 3.933269 5.938442 48 H 4.646071 3.475182 4.927569 3.337888 5.216110 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428697 6.389698 0.000000 9 N 9.081760 11.159652 7.616889 0.000000 10 C 1.321598 1.358164 5.709068 9.847576 0.000000 11 C 2.203397 1.322046 5.621587 11.239046 2.086615 12 C 2.430502 3.595007 3.343636 9.958965 3.466766 13 C 3.268426 4.342378 2.936232 9.932563 4.233653 14 C 4.599307 5.839094 2.466973 10.019206 5.691046 15 C 5.704432 6.833321 3.156326 10.327279 6.707230 16 C 4.710493 6.397728 1.304289 8.879951 5.968052 17 C 5.996165 8.001310 2.305012 7.760184 7.316631 18 C 5.206898 7.320643 1.376171 6.856120 6.511112 19 C 8.152283 10.289661 6.471215 1.163350 9.004993 20 C 5.574385 7.804144 2.454857 5.389467 6.796872 21 C 6.461373 8.718352 3.724408 4.831537 7.647358 22 C 7.174241 9.428704 4.867728 3.509043 8.249738 23 C 7.105885 9.309544 5.075062 2.592283 8.080186 24 C 6.307406 8.456599 4.238823 3.509302 7.276033 25 C 5.491278 7.665184 2.858263 4.832203 6.594141 26 C 3.957163 4.230300 4.394356 11.253167 4.541209 27 C 4.285890 4.257641 5.157056 11.402366 4.592318 28 C 5.349994 4.781125 6.511977 12.711322 5.402277 29 C 6.050642 5.253937 7.185977 13.809646 6.094346 30 C 5.822822 5.227385 6.663073 13.695297 6.055121 31 C 4.845975 4.735292 5.331353 12.482855 5.328940 32 H 2.100625 2.150666 6.334757 9.547863 1.081667 33 H 3.230928 2.150416 6.103831 12.181908 3.146738 34 H 3.243116 4.991792 1.871850 8.084172 4.357744 35 H 5.084459 6.085136 3.317763 10.924885 6.118959 36 H 6.860094 8.892984 3.349006 7.722099 8.169913 37 H 6.823489 9.041529 4.066000 5.637485 8.039291 38 H 7.994582 10.235008 5.828118 3.490093 9.041249 39 H 6.580016 8.606377 4.881071 3.490950 7.420929 40 H 5.109803 7.162081 2.511456 5.648263 6.180152 41 H 4.072157 4.329045 4.902320 10.586730 4.387511 42 H 6.987783 5.959461 8.262294 14.807518 6.901767 43 H 6.627940 5.917261 7.425745 14.614047 6.839198 44 H 3.262682 3.967533 4.052625 10.891563 4.125050 45 H 2.527362 4.201095 2.745523 9.134490 3.762624 46 H 5.591144 6.853137 2.959124 9.580184 6.575815 47 H 6.617721 7.836890 3.472846 10.541526 7.685003 48 H 6.028948 6.810023 4.157513 11.270934 6.880134 11 12 13 14 15 11 C 0.000000 12 C 2.515769 0.000000 13 C 3.324625 1.554222 0.000000 14 C 4.741730 2.544915 1.562861 0.000000 15 C 5.811142 3.913760 2.553551 1.532996 0.000000 16 C 5.413855 2.953154 2.505731 1.501884 2.481028 17 C 7.162724 4.732631 4.781300 3.914689 4.691842 18 C 6.619512 4.331702 4.226562 3.661955 4.345264 19 C 10.280838 8.883312 8.850635 8.888962 9.227984 20 C 7.321073 5.299348 5.225548 4.916096 5.463664 21 C 8.295325 6.323300 6.462092 6.129645 6.763731 22 C 9.166614 7.399322 7.522784 7.323873 7.871945 23 C 9.169397 7.597782 7.555064 7.514597 7.902857 24 C 8.298013 6.772618 6.532886 6.569563 6.831064 25 C 7.331726 5.582490 5.284255 5.209776 5.523467 26 C 3.187087 2.502824 1.520208 2.534757 3.001392 27 C 3.557526 3.558761 2.529381 3.631774 3.688133 28 C 4.185420 4.691574 3.804258 4.784197 4.697685 29 C 4.494108 5.048804 4.347020 5.135733 5.138171 30 C 4.200482 4.366724 3.844402 4.425721 4.666247 31 C 3.551849 3.092125 2.557077 3.118735 3.625090 32 H 3.131246 4.454039 5.157531 6.595832 7.552587 33 H 1.080664 2.847595 3.526545 4.801369 5.821352 34 H 4.364778 2.663514 1.921356 2.472137 3.048940 35 H 4.863014 2.745064 2.170145 1.093044 2.158205 36 H 8.081076 5.685926 5.840122 4.953268 5.697660 37 H 8.534784 6.468534 6.753642 6.299212 7.052482 38 H 9.998021 8.253976 8.482696 8.257834 8.857737 39 H 8.554747 7.242265 6.880393 7.045077 7.164527 40 H 6.798272 5.117251 4.578756 4.582197 4.735965 41 H 3.863793 3.802590 2.722957 3.875167 3.838185 42 H 5.318110 6.093950 5.431341 6.189492 6.109505 43 H 4.863845 5.049453 4.694524 5.099559 5.379640 44 H 2.727854 1.090508 2.193504 2.811129 4.225801 45 H 3.309891 1.091115 2.181703 2.753222 4.188196 46 H 5.988436 4.210901 2.772398 2.166508 1.092399 47 H 6.772872 4.711506 3.507575 2.172276 1.092945 48 H 5.768977 4.233586 2.815853 2.172032 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726414 6.610153 5.692774 0.000000 20 C 3.590448 2.535615 1.466761 4.226116 0.000000 21 C 4.716927 3.032164 2.500745 3.716796 1.403202 22 C 5.971899 4.410161 3.771767 2.451249 2.424116 23 C 6.314501 5.205639 4.263852 1.428932 2.797184 24 C 5.532192 4.942876 3.760028 2.451194 2.424733 25 C 4.148585 3.760435 2.481918 3.717146 1.402993 26 C 3.850545 6.217394 5.715596 10.202027 6.705086 27 C 4.868776 7.214292 6.515892 10.419000 7.308426 28 C 6.129094 8.515550 7.875194 11.751050 8.693009 29 C 6.577135 8.977061 8.523961 12.809235 9.494922 30 C 5.864794 8.201907 7.933823 12.641615 9.044843 31 C 4.514014 6.830176 6.574583 11.406404 7.713087 32 H 6.758737 7.926915 7.031350 8.801024 7.105776 33 H 5.676861 7.564032 7.156356 11.193170 8.008742 34 H 2.412584 4.131548 3.108343 7.020818 3.706414 35 H 2.121051 4.272452 4.332268 9.781108 5.694181 36 H 3.491443 1.081058 2.215521 6.611643 2.942262 37 H 4.824475 2.746888 2.727972 4.584403 2.163214 38 H 6.862374 5.077630 4.648240 2.673125 3.409001 39 H 6.175217 5.882380 4.631248 2.673439 3.409764 40 H 3.766965 4.026875 2.681385 4.593311 2.152999 41 H 4.889195 7.110241 6.236236 9.646775 6.839681 42 H 7.644927 10.048580 9.603925 13.824354 10.567537 43 H 6.510093 8.765731 8.639058 13.542073 9.826073 44 H 3.359266 5.080042 4.953171 9.799760 6.063405 45 H 2.559123 3.872547 3.486210 8.044687 4.415626 46 H 2.756283 4.797757 4.168790 8.517898 5.050189 47 H 2.702932 4.532672 4.420979 9.432966 5.596821 48 H 3.435155 5.726842 5.396879 10.189242 6.502772 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411227 1.403059 0.000000 24 C 2.793545 2.431378 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967965 8.999630 8.949170 7.849392 6.649537 27 C 8.626934 9.520531 9.268547 8.057357 6.989112 28 C 10.013232 10.904833 10.627418 9.395440 8.354292 29 C 10.780175 11.772913 11.622204 10.444006 9.319465 30 C 10.267451 11.363552 11.376838 10.291313 9.073647 31 C 8.911889 10.034642 10.110746 9.076585 7.823978 32 H 7.865429 8.297474 8.021050 7.270918 6.783165 33 H 9.012746 9.970612 10.030416 9.139902 8.091214 34 H 5.029794 5.920516 5.767944 4.661182 3.470797 35 H 6.797954 8.064099 8.383656 7.524504 6.151330 36 H 2.940048 4.261540 5.278859 5.290425 4.290532 37 H 1.085433 2.135516 3.390983 3.878746 3.406597 38 H 2.149493 1.085107 2.159833 3.413320 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144950 1.084695 41 H 8.174239 8.951505 8.567808 7.305558 6.341038 42 H 11.858741 12.839017 12.658804 11.460794 10.359808 43 H 11.003308 12.152289 12.248380 11.207906 9.956669 44 H 7.008962 8.164302 8.484989 7.726786 6.498045 45 H 5.334361 6.431895 6.740061 6.042512 4.861871 46 H 6.414694 7.393625 7.255635 6.089184 4.861862 47 H 6.811112 7.960430 8.092334 7.110057 5.798237 48 H 7.818068 8.910432 8.888888 7.764415 6.488257 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789203 2.385327 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507253 5.412156 6.187455 6.972758 7.047303 33 H 3.029424 3.508825 3.876270 3.858917 3.416965 34 H 3.192587 3.612348 4.998956 5.878806 5.632094 35 H 2.761869 4.048086 5.009129 5.062328 4.101986 36 H 7.271813 8.289960 9.586954 10.019029 9.199575 37 H 8.272344 9.073362 10.446747 11.099612 10.461929 38 H 9.975244 10.539570 11.924860 12.764220 12.310565 39 H 8.075264 8.096831 9.378983 10.520029 10.510165 40 H 5.840310 6.067396 7.410419 8.422142 8.265149 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413271 3.873590 3.383488 2.165420 1.084906 44 H 2.739432 3.977597 4.907967 4.960375 4.030950 45 H 3.453173 4.465092 5.683938 6.108617 5.413812 46 H 3.330035 3.685498 4.786087 5.491240 5.257727 47 H 4.009208 4.748963 5.679619 6.002472 5.433549 48 H 2.665093 3.207633 3.966951 4.283540 3.885938 31 32 33 34 35 31 C 0.000000 32 H 6.363685 0.000000 33 H 2.966030 4.162851 0.000000 34 H 4.428286 4.985641 4.936336 0.000000 35 H 2.822197 7.099958 4.713771 3.478329 0.000000 36 H 7.829354 8.732016 8.488207 5.171439 5.219359 37 H 9.082476 8.325780 9.186819 5.558669 6.815436 38 H 10.966863 9.046360 10.806804 6.942773 8.936761 39 H 9.374298 7.324055 9.421216 4.961545 8.060672 40 H 7.073788 6.435881 7.515882 2.703068 5.604248 41 H 3.371248 5.057550 4.094109 3.176226 4.531431 42 H 3.392062 7.729845 4.620965 6.934221 6.071514 43 H 2.137773 7.851747 3.940310 6.552803 4.572825 44 H 2.797363 5.163325 2.684236 3.641853 2.564906 45 H 4.096422 4.613604 3.793019 2.552824 3.055648 46 H 4.260105 7.310219 6.158682 2.615569 3.063796 47 H 4.433335 8.529887 6.745871 3.862378 2.517328 48 H 3.079621 7.764976 5.621543 3.717255 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324861 0.000000 38 H 4.726969 2.462526 0.000000 39 H 6.304201 4.963924 4.307898 0.000000 40 H 4.757350 4.302272 4.962781 2.477742 0.000000 41 H 8.185445 8.731974 9.991557 7.243217 5.377459 42 H 11.087163 12.184135 13.834807 11.494583 9.442860 43 H 9.714938 11.114584 13.068598 11.478530 9.188250 44 H 5.965950 7.011544 8.965254 8.253423 6.074708 45 H 4.771303 5.428287 7.243941 6.627403 4.575245 46 H 5.813995 6.860853 8.424723 6.308635 3.967723 47 H 5.432699 7.011856 8.900480 7.515338 5.116984 48 H 6.732082 8.111636 9.907423 8.018028 5.634592 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465625 5.956990 4.509848 0.000000 45 H 4.539648 7.164244 6.067677 1.773165 0.000000 46 H 3.523849 6.455154 6.092756 4.758788 4.400553 47 H 4.916986 6.925718 6.014407 4.911370 4.844933 48 H 3.563095 5.188424 4.586178 4.420195 4.745675 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327059 0.0737500 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8662160983 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8118095919 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= 0.000033 0.000003 -0.000008 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 372. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 372. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2769 367. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000301 -0.000002936 -0.000001954 2 9 -0.000000469 -0.000001619 -0.000000774 3 9 0.000001997 0.000002645 0.000001357 4 8 0.000000599 0.000000542 0.000000714 5 7 -0.000001792 0.000000414 0.000000929 6 7 -0.000002537 0.000001656 0.000001448 7 7 -0.000002832 0.000002250 0.000002062 8 7 0.000000565 -0.000000882 -0.000000511 9 7 0.000000214 0.000001943 0.000001312 10 6 -0.000002728 0.000002184 0.000001697 11 6 -0.000002273 0.000001250 0.000000955 12 6 -0.000001450 -0.000000200 0.000000072 13 6 0.000000065 -0.000000295 -0.000000137 14 6 0.000000807 -0.000001258 -0.000001029 15 6 0.000002324 -0.000001288 -0.000001307 16 6 0.000000485 -0.000001527 -0.000000968 17 6 -0.000000179 -0.000002615 -0.000001423 18 6 0.000000055 -0.000001400 -0.000001110 19 6 0.000000033 0.000001387 0.000000846 20 6 0.000000016 -0.000000678 -0.000000528 21 6 -0.000000672 -0.000001100 -0.000000506 22 6 -0.000000974 -0.000000231 -0.000000057 23 6 0.000000275 0.000000633 0.000000360 24 6 0.000000832 0.000001111 0.000000441 25 6 0.000000691 0.000000495 0.000000145 26 6 0.000000447 0.000000209 -0.000000125 27 6 0.000000989 0.000001311 0.000000699 28 6 0.000001812 0.000001467 0.000000582 29 6 0.000001044 0.000000890 0.000000354 30 6 0.000000279 -0.000000159 -0.000000184 31 6 0.000000325 -0.000000690 -0.000000298 32 1 -0.000003037 0.000003037 0.000002518 33 1 -0.000002324 0.000000676 0.000000810 34 1 0.000000454 0.000000620 -0.000000001 35 1 0.000000389 -0.000001953 -0.000001339 36 1 -0.000000799 -0.000003129 -0.000001884 37 1 -0.000001292 -0.000001926 -0.000000968 38 1 -0.000001246 -0.000000700 -0.000000187 39 1 0.000001401 0.000001939 0.000000959 40 1 0.000001351 0.000000688 0.000000267 41 1 0.000001444 0.000001875 0.000000865 42 1 0.000001388 0.000001156 0.000000411 43 1 0.000000173 -0.000000805 -0.000000570 44 1 -0.000001833 -0.000000989 -0.000000289 45 1 -0.000001717 -0.000000726 -0.000000155 46 1 0.000002684 -0.000000415 -0.000000754 47 1 0.000002730 -0.000001893 -0.000001694 48 1 0.000002587 -0.000000966 -0.000001051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003129 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 0.000000533 RMS 0.000000089 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= -1.14D-11 DEPred=-2.21D-11 R= 5.14D-01 Trust test= 5.14D-01 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-1.04285592D-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= 2.39759569D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003425 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 -0.00000 0.00000 -0.00000 -0.00000 3.27922 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R4 2.54429 -0.00000 0.00000 -0.00000 -0.00000 2.54428 R5 2.65515 -0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.84976 -0.00000 0.00000 -0.00000 -0.00000 1.84976 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54119 0.00000 0.00000 0.00000 0.00000 2.54119 R9 2.72580 -0.00000 0.00000 0.00000 0.00000 2.72580 R10 2.49746 -0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49830 -0.00000 0.00000 -0.00000 -0.00000 2.49830 R13 2.46475 0.00000 0.00000 0.00000 0.00000 2.46475 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06076 0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 -0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 -0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06555 -0.00000 0.00000 0.00000 0.00000 2.06555 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70029 0.00000 0.00000 -0.00000 -0.00000 2.70029 R33 2.65167 0.00000 0.00000 0.00000 0.00000 2.65167 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65140 0.00000 0.00000 0.00000 0.00000 2.65140 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64971 0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 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 1.56443 -0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85047 -0.00000 0.00000 -0.00000 -0.00000 1.85047 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11244 -0.00000 0.00000 -0.00000 -0.00000 2.11243 A5 2.25108 0.00000 0.00000 0.00000 0.00000 2.25108 A6 1.78642 -0.00000 0.00000 -0.00000 -0.00000 1.78642 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96125 -0.00000 0.00000 -0.00000 -0.00000 1.96125 A9 2.01067 0.00000 0.00000 -0.00000 -0.00000 2.01067 A10 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A11 2.15103 0.00000 0.00000 0.00000 0.00000 2.15103 A12 1.92757 -0.00000 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 1.94258 0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90267 -0.00000 0.00000 0.00000 0.00000 1.90267 A17 1.86640 -0.00000 0.00000 -0.00000 -0.00000 1.86640 A18 1.93474 -0.00000 0.00000 0.00000 0.00000 1.93475 A19 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91787 A20 1.89779 0.00000 0.00000 0.00000 0.00000 1.89779 A21 1.91674 -0.00000 0.00000 -0.00000 -0.00000 1.91674 A22 1.93029 -0.00000 0.00000 -0.00000 -0.00000 1.93029 A23 1.87349 0.00000 0.00000 0.00000 0.00000 1.87349 A24 1.91044 0.00000 0.00000 0.00000 0.00000 1.91044 A25 1.90219 -0.00000 0.00000 0.00000 0.00000 1.90219 A26 1.93024 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A27 1.93973 0.00000 0.00000 0.00000 0.00000 1.93974 A28 1.91418 -0.00000 0.00000 -0.00000 -0.00000 1.91418 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91405 0.00000 0.00000 0.00000 0.00000 1.91406 A31 1.90935 -0.00000 0.00000 0.00000 0.00000 1.90935 A32 1.89582 0.00000 0.00000 -0.00000 -0.00000 1.89582 A33 1.92139 0.00000 0.00000 -0.00000 -0.00000 1.92139 A34 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A35 1.92829 0.00000 0.00000 -0.00000 -0.00000 1.92829 A36 1.89764 0.00000 0.00000 0.00000 0.00000 1.89764 A37 1.89452 0.00000 0.00000 0.00000 0.00000 1.89452 A38 1.89240 0.00000 0.00000 0.00000 0.00000 1.89240 A39 1.98203 0.00000 0.00000 0.00000 0.00000 1.98203 A40 2.15582 -0.00000 0.00000 -0.00000 -0.00000 2.15581 A41 2.14534 -0.00000 0.00000 0.00000 0.00000 2.14534 A42 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10815 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A44 2.24822 0.00000 0.00000 0.00000 0.00000 2.24822 A45 1.99045 0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08372 0.00000 0.00000 0.00000 0.00000 2.08372 A47 2.20895 -0.00000 0.00000 -0.00000 -0.00000 2.20894 A48 2.11562 -0.00000 0.00000 -0.00000 -0.00000 2.11562 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07813 0.00000 0.00000 -0.00000 -0.00000 2.07813 A51 2.10696 0.00000 0.00000 0.00000 0.00000 2.10696 A52 2.09791 0.00000 0.00000 0.00000 0.00000 2.09791 A53 2.07814 -0.00000 0.00000 -0.00000 -0.00000 2.07814 A54 2.08860 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A55 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A56 2.09302 0.00000 0.00000 -0.00000 -0.00000 2.09302 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09348 0.00000 0.00000 0.00000 0.00000 2.09348 A59 2.09722 -0.00000 0.00000 -0.00000 -0.00000 2.09722 A60 2.08824 -0.00000 0.00000 -0.00000 -0.00000 2.08824 A61 2.09302 0.00000 0.00000 0.00000 0.00000 2.09302 A62 2.10192 0.00000 0.00000 -0.00000 -0.00000 2.10192 A63 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A64 2.08253 0.00000 0.00000 0.00000 0.00000 2.08254 A65 2.09345 -0.00000 0.00000 -0.00000 -0.00000 2.09345 A66 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A67 2.13671 -0.00000 0.00000 -0.00000 -0.00000 2.13671 A68 2.04572 0.00000 0.00000 0.00000 0.00000 2.04572 A69 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08747 0.00000 0.00000 0.00000 0.00000 2.08747 A71 2.10189 -0.00000 0.00000 -0.00000 -0.00000 2.10189 A72 2.07048 0.00000 0.00000 0.00000 0.00000 2.07048 A73 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A74 2.13573 -0.00000 0.00000 -0.00000 -0.00000 2.13573 A75 2.06327 -0.00000 0.00000 0.00000 0.00000 2.06327 A76 2.10042 -0.00000 0.00000 -0.00000 -0.00000 2.10042 A77 2.11950 0.00000 0.00000 -0.00000 -0.00000 2.11950 A78 2.08233 -0.00000 0.00000 -0.00000 -0.00000 2.08233 A79 2.11930 0.00000 0.00000 -0.00000 -0.00000 2.11929 A80 2.08156 0.00000 0.00000 0.00000 0.00000 2.08156 A81 2.08326 -0.00000 0.00000 -0.00000 -0.00000 2.08326 A82 2.05437 0.00000 0.00000 0.00000 0.00000 2.05437 A83 2.14550 0.00000 0.00000 0.00000 0.00000 2.14550 A84 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14206 -0.00000 0.00000 -0.00000 -0.00000 3.14206 D1 0.00074 -0.00000 0.00000 -0.00000 -0.00000 0.00074 D2 3.14060 -0.00000 0.00000 -0.00001 -0.00001 3.14059 D3 0.00746 0.00000 0.00000 0.00000 0.00000 0.00746 D4 -3.10984 0.00000 0.00000 -0.00000 -0.00000 -3.10984 D5 1.28385 -0.00000 0.00000 -0.00000 -0.00000 1.28385 D6 -0.82652 -0.00000 0.00000 0.00000 0.00000 -0.82652 D7 -2.93371 0.00000 0.00000 0.00000 0.00000 -2.93370 D8 0.00848 -0.00000 0.00000 -0.00000 -0.00000 0.00848 D9 3.06138 -0.00000 0.00000 0.00001 0.00001 3.06138 D10 -0.01004 0.00000 0.00000 0.00000 0.00000 -0.01004 D11 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D12 -3.05384 -0.00000 0.00000 -0.00001 -0.00001 -3.05385 D13 0.09595 -0.00000 0.00000 -0.00001 -0.00001 0.09595 D14 -1.55449 -0.00000 0.00000 -0.00004 -0.00004 -1.55453 D15 2.58925 -0.00000 0.00000 -0.00004 -0.00004 2.58921 D16 0.54035 -0.00000 0.00000 -0.00004 -0.00004 0.54031 D17 1.47966 -0.00000 0.00000 -0.00003 -0.00003 1.47963 D18 -0.65979 -0.00000 0.00000 -0.00003 -0.00003 -0.65982 D19 -2.70868 -0.00000 0.00000 -0.00003 -0.00003 -2.70871 D20 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00449 D21 3.12921 -0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D23 -3.13479 0.00000 0.00000 0.00000 0.00000 -3.13479 D24 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D25 3.13966 0.00000 0.00000 0.00000 0.00000 3.13966 D26 -0.00881 0.00000 0.00000 0.00000 0.00000 -0.00881 D27 3.13450 0.00000 0.00000 0.00001 0.00001 3.13451 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13811 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000198 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.972533D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995439 7.984303 6.706312 2 9 0 -2.014304 10.796742 2.824215 3 9 0 2.463716 9.476345 0.054258 4 8 0 1.049215 8.394201 4.507364 5 7 0 1.083041 11.160031 5.095516 6 7 0 2.108683 10.875575 5.924576 7 7 0 2.700885 12.490026 4.453947 8 7 0 -0.529428 7.361503 6.476602 9 7 0 3.814987 4.264236 11.912595 10 6 0 3.051103 11.699979 5.501698 11 6 0 1.454095 12.114979 4.224473 12 6 0 -0.144469 10.404113 5.144602 13 6 0 -0.084090 9.167665 4.204838 14 6 0 -1.387652 8.322022 4.372602 15 6 0 -1.376626 7.099756 3.447386 16 6 0 -1.519680 7.874243 5.800089 17 6 0 -2.201413 7.296723 8.061958 18 6 0 -0.888165 7.035725 7.764632 19 6 0 3.016088 4.736459 11.211061 20 6 0 0.111765 6.450628 8.664181 21 6 0 -0.089864 6.417288 10.052421 22 6 0 0.857261 5.852834 10.892009 23 6 0 2.034530 5.316024 10.349379 24 6 0 2.251863 5.351056 8.964600 25 6 0 1.295159 5.914818 8.134203 26 6 0 0.062853 9.644522 2.768854 27 6 0 1.203639 9.323505 2.033377 28 6 0 1.350555 9.800486 0.738756 29 6 0 0.394161 10.599679 0.128419 30 6 0 -0.749356 10.926287 0.851617 31 6 0 -0.894022 10.448223 2.145028 32 1 0 4.024356 11.736124 5.972308 33 1 0 0.792829 12.501720 3.462244 34 1 0 0.850015 7.941971 5.352323 35 1 0 -2.242498 8.956747 4.125401 36 1 0 -2.739546 7.104416 8.979627 37 1 0 -0.985694 6.851835 10.484652 38 1 0 0.697471 5.832382 11.965091 39 1 0 3.163837 4.934680 8.549076 40 1 0 1.454579 5.937082 7.061519 41 1 0 1.972598 8.706125 2.481027 42 1 0 0.543366 10.955650 -0.885238 43 1 0 -1.529834 11.547840 0.425534 44 1 0 -0.974921 11.057099 4.874113 45 1 0 -0.276434 10.078956 6.177748 46 1 0 -0.498370 6.482905 3.651088 47 1 0 -2.273728 6.494761 3.601390 48 1 0 -1.346474 7.412749 2.400483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893171 0.000000 3 F 8.733750 5.428514 0.000000 4 O 4.621971 4.241503 4.796040 0.000000 5 N 5.414233 3.858022 5.491388 2.827877 0.000000 6 N 5.917992 5.159212 6.045206 3.047651 1.349147 7 N 7.604131 5.268419 5.338144 4.416634 2.190415 8 N 2.553793 5.229307 7.394455 2.726990 4.351583 9 N 9.344848 12.619545 13.023523 8.918719 10.074130 10 C 7.198473 5.800267 5.913051 3.990542 2.080815 11 C 6.558991 3.965887 5.037104 3.753418 1.344738 12 C 4.052463 3.005767 5.794392 2.422953 1.442429 13 C 4.016675 2.878496 4.879949 1.405044 2.474879 14 C 2.853986 2.985705 5.900305 2.441658 3.831609 15 C 3.744807 3.802983 5.648869 2.946837 5.025150 16 C 1.735287 4.200176 7.172778 2.922450 4.250528 17 C 1.714940 6.302309 9.520369 4.940261 5.874740 18 C 2.541740 6.310401 8.754519 4.026003 5.293368 19 C 8.184113 11.505262 12.134491 7.885887 9.077381 20 C 3.979965 7.583804 9.424299 4.683526 5.988091 21 C 4.700462 8.667760 10.762986 5.996111 6.959902 22 C 6.075073 9.888246 11.539817 6.874524 7.862357 23 C 6.759603 10.151819 11.112244 6.676463 7.915859 24 C 6.290313 9.249866 9.821257 5.529380 7.076733 25 C 4.973014 7.936101 8.907048 4.400203 6.065548 26 C 5.254813 2.375975 3.627872 2.357674 2.958193 27 C 6.423554 3.626432 2.351183 2.647275 3.572684 28 C 7.602494 4.082149 1.346377 4.033714 4.571793 29 C 7.848457 3.620339 2.355936 4.946554 5.045851 30 C 6.926588 2.346917 3.614131 4.796958 4.628499 31 C 5.593941 1.355652 4.073115 3.684536 3.622268 32 H 7.993275 6.874470 6.524225 4.708075 3.122816 33 H 6.729191 3.345747 4.853774 4.246142 2.133525 34 H 4.077082 4.769211 5.746984 0.978850 3.236690 35 H 2.858963 2.265114 6.244408 3.361209 4.105459 36 H 2.451049 7.214454 10.600103 6.001616 6.793122 37 H 4.426896 8.677709 11.295114 6.499824 7.202986 38 H 6.776659 10.749615 12.580383 7.893309 8.701929 39 H 7.115663 9.692830 9.658096 5.724976 7.416993 40 H 4.911206 7.321488 7.914951 3.567276 5.593068 41 H 6.561666 4.514848 2.592999 2.248549 3.694391 42 H 8.887277 4.508544 2.599758 5.991416 6.008531 43 H 7.368512 2.559790 4.514131 5.766999 5.365282 44 H 4.108713 2.313046 6.128132 3.364916 2.072396 45 H 3.472742 3.844684 6.735628 2.717706 2.046490 46 H 4.221842 4.646608 5.538214 2.604089 5.144195 47 H 3.518543 4.379309 6.626867 3.933270 5.938440 48 H 4.646066 3.475191 4.927549 3.337892 5.216117 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428664 6.389664 0.000000 9 N 9.081721 11.159583 7.616891 0.000000 10 C 1.321598 1.358164 5.709029 9.847507 0.000000 11 C 2.203397 1.322046 5.621564 11.239004 2.086615 12 C 2.430500 3.595007 3.343634 9.958971 3.466765 13 C 3.268442 4.342376 2.936232 9.932570 4.233662 14 C 4.599306 5.839094 2.466974 10.019210 5.691045 15 C 5.704442 6.833321 3.156328 10.327284 6.707237 16 C 4.710468 6.397712 1.304290 8.879952 5.968027 17 C 5.996125 8.001292 2.305012 7.760184 7.316592 18 C 5.206857 7.320610 1.376171 6.856120 6.511065 19 C 8.152242 10.289594 6.471216 1.163350 9.004925 20 C 5.574341 7.804098 2.454857 5.389467 6.796815 21 C 6.461350 8.718334 3.724411 4.831536 7.647325 22 C 7.174216 9.428675 4.867731 3.509043 8.249697 23 C 7.105842 9.309482 5.075063 2.592283 8.080118 24 C 6.307342 8.456507 4.238822 3.509303 7.275940 25 C 5.491210 7.665097 2.858261 4.832204 6.594051 26 C 3.957207 4.230324 4.394356 11.253176 4.541252 27 C 4.285960 4.257670 5.157056 11.402381 4.592385 28 C 5.350075 4.781178 6.511977 12.711340 5.402365 29 C 6.050714 5.254006 7.185975 13.809660 6.094434 30 C 5.822875 5.227450 6.663071 13.695306 6.055191 31 C 4.846013 4.735337 5.331351 12.482861 5.328989 32 H 2.100625 2.150666 6.334711 9.547772 1.081667 33 H 3.230928 2.150416 6.103814 12.181873 3.146738 34 H 3.243108 4.991753 1.871847 8.084180 4.357720 35 H 5.084457 6.085149 3.317764 10.924887 6.118964 36 H 6.860052 8.892968 3.349007 7.722100 8.169872 37 H 6.823485 9.041541 4.066006 5.637484 8.039282 38 H 7.994570 10.234998 5.828122 3.490093 9.041224 39 H 6.579938 8.606258 4.881068 3.490953 7.420815 40 H 5.109717 7.161968 2.511451 5.648263 6.180041 41 H 4.072230 4.329056 4.902322 10.586749 4.387572 42 H 6.987861 5.959538 8.262292 14.807534 6.901864 43 H 6.627987 5.917332 7.425743 14.614054 6.839267 44 H 3.262674 3.967540 4.052637 10.891577 4.125049 45 H 2.527347 4.201093 2.745517 9.134504 3.762613 46 H 5.591156 6.853125 2.959127 9.580190 6.575817 47 H 6.617723 7.836890 3.472848 10.541529 7.685004 48 H 6.028972 6.810034 4.157516 11.270940 6.880156 11 12 13 14 15 11 C 0.000000 12 C 2.515771 0.000000 13 C 3.324614 1.554222 0.000000 14 C 4.741729 2.544915 1.562860 0.000000 15 C 5.811136 3.913761 2.553552 1.532997 0.000000 16 C 5.413847 2.953153 2.505731 1.501884 2.481028 17 C 7.162724 4.732638 4.781303 3.914689 4.691837 18 C 6.619497 4.331707 4.226564 3.661955 4.345263 19 C 10.280797 8.883318 8.850642 8.888965 9.227988 20 C 7.321047 5.299352 5.225552 4.916098 5.463664 21 C 8.295328 6.323326 6.462108 6.129650 6.763727 22 C 9.166608 7.399344 7.522799 7.323878 7.871942 23 C 9.169360 7.597788 7.555070 7.514600 7.902860 24 C 8.297946 6.772605 6.532880 6.569563 6.831072 25 C 7.331661 5.582474 5.284246 5.209774 5.523475 26 C 3.187089 2.502826 1.520208 2.534755 3.001389 27 C 3.557521 3.558768 2.529382 3.631768 3.688123 28 C 4.185430 4.691582 3.804259 4.784190 4.697673 29 C 4.494136 5.048808 4.347020 5.135726 5.138161 30 C 4.200518 4.366724 3.844401 4.425716 4.666243 31 C 3.551875 3.092122 2.557075 3.118732 3.625090 32 H 3.131246 4.454037 5.157544 6.595831 7.552599 33 H 1.080664 2.847597 3.526522 4.801367 5.821337 34 H 4.364739 2.663510 1.921354 2.472134 3.048941 35 H 4.863028 2.745062 2.170143 1.093044 2.158205 36 H 8.081080 5.685934 5.840125 4.953267 5.697653 37 H 8.534816 6.468576 6.753668 6.299220 7.052475 38 H 9.998033 8.254009 8.482717 8.257841 8.857732 39 H 8.554654 7.242239 6.880378 7.045075 7.164538 40 H 6.798179 5.117215 4.578733 4.582193 4.735979 41 H 3.863773 3.802600 2.722960 3.875162 3.838174 42 H 5.318141 6.093955 5.431341 6.189484 6.109494 43 H 4.863889 5.049451 4.694523 5.099555 5.379638 44 H 2.727867 1.090508 2.193507 2.811140 4.225811 45 H 3.309895 1.091115 2.181701 2.753211 4.188189 46 H 5.988418 4.210903 2.772400 2.166508 1.092399 47 H 6.772869 4.711506 3.507575 2.172276 1.092945 48 H 5.768977 4.233587 2.815855 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726416 6.610153 5.692775 0.000000 20 C 3.590448 2.535614 1.466761 4.226117 0.000000 21 C 4.716929 3.032159 2.500745 3.716796 1.403202 22 C 5.971900 4.410158 3.771767 2.451249 2.424116 23 C 6.314502 5.205639 4.263852 1.428932 2.797185 24 C 5.532192 4.942879 3.760028 2.451194 2.424734 25 C 4.148585 3.760438 2.481919 3.717147 1.402993 26 C 3.850543 6.217395 5.715598 10.202035 6.705090 27 C 4.868773 7.214292 6.515894 10.419014 7.308432 28 C 6.129090 8.515549 7.875196 11.751065 8.693015 29 C 6.577130 8.977058 8.523960 12.809247 9.494926 30 C 5.864789 8.201904 7.933822 12.641623 9.044845 31 C 4.514011 6.830174 6.574582 11.406409 7.713088 32 H 6.758707 7.926860 7.031290 8.800934 7.105703 33 H 5.676862 7.564050 7.156353 11.193138 8.008727 34 H 2.412579 4.131547 3.108342 7.020826 3.706416 35 H 2.121051 4.272452 4.332268 9.781111 5.694182 36 H 3.491442 1.081058 2.215522 6.611645 2.942264 37 H 4.824478 2.746880 2.727973 4.584402 2.163215 38 H 6.862376 5.077625 4.648240 2.673125 3.409001 39 H 6.175216 5.882384 4.631249 2.673440 3.409764 40 H 3.766964 4.026882 2.681387 4.593311 2.152999 41 H 4.889193 7.110244 6.236240 9.646792 6.839690 42 H 7.644922 10.048576 9.603924 13.824368 10.567541 43 H 6.510089 8.765727 8.639056 13.542079 9.826073 44 H 3.359281 5.080066 4.953189 9.799773 6.063422 45 H 2.559110 3.872546 3.486212 8.044701 4.415633 46 H 2.756284 4.797752 4.168789 8.517903 5.050189 47 H 2.702931 4.532663 4.420974 9.432967 5.596818 48 H 3.435156 5.726838 5.396878 10.189247 6.502772 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411228 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967980 8.999646 8.949176 7.849387 6.649529 27 C 8.626954 9.520552 9.268559 8.057356 6.989107 28 C 10.013251 10.904854 10.627431 9.395440 8.354288 29 C 10.780191 11.772930 11.622214 10.444004 9.319459 30 C 10.267464 11.363566 11.376843 10.291308 9.073639 31 C 8.911901 10.034653 10.110749 9.076578 7.823969 32 H 7.865376 8.297412 8.020962 7.270807 6.783060 33 H 9.012763 9.970619 10.030388 9.139842 8.091157 34 H 5.029807 5.920530 5.767950 4.661177 3.470787 35 H 6.797959 8.064103 8.383658 7.524502 6.151328 36 H 2.940042 4.261535 5.278861 5.290432 4.290539 37 H 1.085433 2.135515 3.390983 3.878746 3.406596 38 H 2.149492 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395891 2.144949 1.084694 41 H 8.174261 8.951528 8.567822 7.305559 6.341034 42 H 11.858757 12.839035 12.658814 11.460792 10.359802 43 H 11.003319 12.152301 12.248384 11.207900 9.956661 44 H 7.008998 8.164334 8.485003 7.726782 6.498039 45 H 5.334390 6.431923 6.740072 6.042505 4.861858 46 H 6.414690 7.393623 7.255639 6.089194 4.861871 47 H 6.811099 7.960420 8.092334 7.110068 5.798249 48 H 7.818067 8.910432 8.888891 7.764422 6.488264 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396676 2.382780 2.726772 2.397722 1.386502 32 H 5.507306 5.412241 6.187566 6.972867 7.047386 33 H 3.029395 3.508771 3.876224 3.858897 3.416972 34 H 3.192587 3.612352 4.998961 5.878809 5.632094 35 H 2.761865 4.048079 5.009120 5.062319 4.101978 36 H 7.271814 8.289961 9.586953 10.019026 9.199571 37 H 8.272369 9.073389 10.446774 11.099635 10.461949 38 H 9.975265 10.539597 11.924889 12.764245 12.310585 39 H 8.075251 8.096821 9.378974 10.520019 10.510153 40 H 5.840289 6.067376 7.410401 8.422125 8.265131 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084656 2.165331 43 H 3.413272 3.873590 3.383489 2.165420 1.084906 44 H 2.739428 3.977594 4.907962 4.960366 4.030939 45 H 3.453173 4.465102 5.683948 6.108620 5.413806 46 H 3.330034 3.685490 4.786077 5.491233 5.257725 47 H 4.009205 4.748953 5.679606 6.002460 5.433543 48 H 2.665091 3.207621 3.966936 4.283528 3.885934 31 32 33 34 35 31 C 0.000000 32 H 6.363741 0.000000 33 H 2.966036 4.162851 0.000000 34 H 4.428284 4.985621 4.936292 0.000000 35 H 2.822192 7.099962 4.713791 3.478324 0.000000 36 H 7.829351 8.731956 8.488232 5.171439 5.219357 37 H 9.082496 8.325750 9.186869 5.558689 6.815444 38 H 10.966881 9.046313 10.806830 6.942791 8.936767 39 H 9.374285 7.323924 9.421127 4.961533 8.060669 40 H 7.073769 6.435761 7.515795 2.703041 5.604243 41 H 3.371248 5.057633 4.094043 3.176234 4.531425 42 H 3.392061 7.729966 4.620949 6.934224 6.071504 43 H 2.137773 7.851827 3.940338 6.552802 4.572819 44 H 2.797352 5.163321 2.684259 3.641854 2.564917 45 H 4.096413 4.613589 3.793029 2.552825 3.055632 46 H 4.260106 7.310227 6.158652 2.615572 3.063796 47 H 4.433334 8.529889 6.745865 3.862377 2.517328 48 H 3.079622 7.765006 5.621528 3.717257 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324844 0.000000 38 H 4.726960 2.462525 0.000000 39 H 6.304210 4.963924 4.307899 0.000000 40 H 4.757362 4.302272 4.962781 2.477741 0.000000 41 H 8.185449 8.732004 9.991587 7.243208 5.377439 42 H 11.087158 12.184159 13.834833 11.494574 9.442843 43 H 9.714933 11.114603 13.068616 11.478518 9.188233 44 H 5.965974 7.011598 8.965296 8.253405 6.074685 45 H 4.771303 5.428331 7.243978 6.627385 4.575213 46 H 5.813989 6.860845 8.424718 6.308649 3.967742 47 H 5.432687 7.011835 8.900464 7.515355 5.117008 48 H 6.732076 8.111632 9.907421 8.018038 5.634603 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956555 2.523286 0.000000 44 H 4.465626 5.956981 4.509835 0.000000 45 H 4.539665 7.164247 6.067668 1.773165 0.000000 46 H 3.523838 6.455146 6.092756 4.758797 4.400550 47 H 4.916974 6.925705 6.014403 4.911380 4.844921 48 H 3.563081 5.188411 4.586177 4.420202 4.745668 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327057 0.0737501 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8659275370 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8115211044 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= -0.000037 -0.000004 0.000009 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2028. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3532 3320. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1864. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 2199 1152. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 A.U. after 4 cycles NFock= 4 Conv=0.51D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000221 -0.000003068 -0.000001832 2 9 -0.000000530 -0.000001558 -0.000001112 3 9 0.000002261 0.000002606 0.000001208 4 8 0.000000647 0.000000984 -0.000000030 5 7 -0.000002262 0.000001053 0.000000670 6 7 -0.000001908 0.000001198 0.000001164 7 7 -0.000002855 0.000002106 0.000001606 8 7 0.000000179 -0.000000888 -0.000000700 9 7 0.000000044 0.000001997 0.000001158 10 6 -0.000002761 0.000002342 0.000002323 11 6 -0.000002519 0.000000978 0.000001347 12 6 -0.000001389 -0.000000533 -0.000000012 13 6 0.000000176 -0.000000002 -0.000000175 14 6 0.000000705 -0.000001309 -0.000000903 15 6 0.000002266 -0.000000977 -0.000000963 16 6 0.000000380 -0.000001800 -0.000001200 17 6 -0.000000499 -0.000002497 -0.000001671 18 6 0.000000105 -0.000001381 -0.000000744 19 6 0.000000198 0.000001412 0.000000916 20 6 0.000000021 -0.000000668 -0.000000358 21 6 -0.000000718 -0.000001005 -0.000000668 22 6 -0.000000372 -0.000000530 -0.000000189 23 6 -0.000000112 0.000000757 0.000000525 24 6 0.000000740 0.000001094 0.000000629 25 6 0.000000783 0.000000350 0.000000116 26 6 0.000000606 0.000000133 0.000000174 27 6 0.000001309 0.000001210 0.000000530 28 6 0.000001103 0.000001672 0.000000959 29 6 0.000001225 0.000000839 0.000000289 30 6 0.000000585 -0.000000265 -0.000000230 31 6 0.000000000 -0.000000415 -0.000000397 32 1 -0.000002945 0.000003086 0.000002453 33 1 -0.000002246 0.000000707 0.000000905 34 1 0.000000667 0.000000265 0.000000402 35 1 0.000000320 -0.000002028 -0.000001310 36 1 -0.000000613 -0.000003161 -0.000001850 37 1 -0.000001301 -0.000001850 -0.000000961 38 1 -0.000001222 -0.000000667 -0.000000229 39 1 0.000001365 0.000001923 0.000001007 40 1 0.000001314 0.000000729 0.000000177 41 1 0.000001467 0.000001813 0.000000954 42 1 0.000001340 0.000001129 0.000000547 43 1 0.000000127 -0.000000823 -0.000000535 44 1 -0.000001829 -0.000001056 -0.000000349 45 1 -0.000001693 -0.000000509 -0.000000033 46 1 0.000002736 -0.000000450 -0.000000767 47 1 0.000002719 -0.000001978 -0.000001745 48 1 0.000002606 -0.000000964 -0.000001098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003161 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 0.000000585 RMS 0.000000095 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= 1.41D-11 DEPred=-2.97D-11 R=-4.74D-01 Trust test=-4.74D-01 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-1.07134465D-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= 2.39759516D-03 Quartic linear search produced a step of -0.66825. Iteration 1 RMS(Cart)= 0.00002710 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 0.00000 0.00000 0.00000 0.00000 3.27922 R2 3.24077 -0.00000 -0.00000 0.00000 -0.00000 3.24077 R3 2.56181 -0.00000 -0.00000 0.00000 -0.00000 2.56181 R4 2.54428 0.00000 0.00000 0.00000 0.00000 2.54429 R5 2.65515 0.00000 -0.00000 -0.00000 -0.00000 2.65515 R6 1.84976 0.00000 0.00000 -0.00000 0.00000 1.84976 R7 2.54952 0.00000 0.00000 -0.00000 0.00000 2.54952 R8 2.54119 -0.00000 -0.00000 0.00000 -0.00000 2.54119 R9 2.72580 0.00000 -0.00000 0.00000 -0.00000 2.72580 R10 2.49746 -0.00000 -0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49830 -0.00000 0.00000 -0.00000 -0.00000 2.49830 R13 2.46475 -0.00000 -0.00000 0.00000 -0.00000 2.46475 R14 2.60059 0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19841 -0.00000 -0.00000 0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 -0.00000 -0.00000 0.00000 -0.00000 2.93705 R19 2.06076 -0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 -0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 -0.00000 0.00000 2.95338 R22 2.87278 -0.00000 -0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 -0.00000 0.00000 -0.00000 2.89694 R24 2.83815 0.00000 -0.00000 0.00000 -0.00000 2.83815 R25 2.06555 -0.00000 -0.00000 -0.00000 -0.00000 2.06555 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 -0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 -0.00000 0.00000 2.06567 R29 2.59185 -0.00000 -0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 -0.00000 0.00000 0.00000 2.04290 R31 2.77178 0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70029 -0.00000 0.00000 0.00000 0.00000 2.70029 R33 2.65167 -0.00000 -0.00000 -0.00000 -0.00000 2.65167 R34 2.65127 -0.00000 0.00000 -0.00000 0.00000 2.65127 R35 2.61886 0.00000 0.00000 -0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 -0.00000 0.00000 2.05117 R37 2.65140 -0.00000 -0.00000 0.00000 -0.00000 2.65140 R38 2.05055 -0.00000 -0.00000 0.00000 0.00000 2.05055 R39 2.64971 -0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 -0.00000 -0.00000 0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 -0.00000 0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 -0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 -0.00000 0.00000 2.63934 R45 2.62198 -0.00000 -0.00000 0.00000 -0.00000 2.62198 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 -0.00000 0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 -0.00000 0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 -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 1.56443 0.00000 0.00000 -0.00000 0.00000 1.56443 A2 1.85047 0.00000 0.00000 -0.00000 0.00000 1.85047 A3 1.91559 -0.00000 -0.00000 0.00000 -0.00000 1.91559 A4 2.11243 0.00000 0.00000 0.00000 0.00000 2.11243 A5 2.25108 -0.00000 -0.00000 -0.00000 -0.00000 2.25108 A6 1.78642 -0.00000 0.00000 -0.00000 -0.00000 1.78642 A7 1.78448 0.00000 -0.00000 -0.00000 -0.00000 1.78448 A8 1.96125 0.00000 0.00000 -0.00000 0.00000 1.96125 A9 2.01067 -0.00000 0.00000 0.00000 0.00000 2.01067 A10 2.12146 0.00000 0.00000 -0.00000 0.00000 2.12146 A11 2.15103 -0.00000 -0.00000 0.00000 -0.00000 2.15103 A12 1.92756 0.00000 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 1.94258 -0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90267 0.00000 -0.00000 -0.00000 -0.00000 1.90267 A17 1.86640 0.00000 0.00000 0.00000 0.00000 1.86640 A18 1.93475 0.00000 -0.00000 -0.00000 -0.00000 1.93474 A19 1.91787 0.00000 0.00000 -0.00000 0.00000 1.91788 A20 1.89779 -0.00000 -0.00000 -0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000171 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.227882D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995439 7.984305 6.706317 2 9 0 -2.014299 10.796735 2.824212 3 9 0 2.463742 9.476357 0.054281 4 8 0 1.049217 8.394195 4.507371 5 7 0 1.083033 11.160044 5.095504 6 7 0 2.108704 10.875583 5.924527 7 7 0 2.700843 12.490069 4.453910 8 7 0 -0.529430 7.361497 6.476606 9 7 0 3.814978 4.264213 11.912593 10 6 0 3.051101 11.700007 5.501636 11 6 0 1.454049 12.115012 4.224468 12 6 0 -0.144466 10.404109 5.144609 13 6 0 -0.084086 9.167661 4.204844 14 6 0 -1.387650 8.322019 4.372607 15 6 0 -1.376622 7.099754 3.447390 16 6 0 -1.519681 7.874239 5.800093 17 6 0 -2.201414 7.296723 8.061963 18 6 0 -0.888168 7.035721 7.764637 19 6 0 3.016080 4.736439 11.211061 20 6 0 0.111761 6.450620 8.664185 21 6 0 -0.089857 6.417301 10.052427 22 6 0 0.857267 5.852843 10.892014 23 6 0 2.034523 5.316009 10.349380 24 6 0 2.251845 5.351020 8.964599 25 6 0 1.295142 5.914786 8.134203 26 6 0 0.062861 9.644519 2.768862 27 6 0 1.203653 9.323508 2.033391 28 6 0 1.350574 9.800492 0.738772 29 6 0 0.394182 10.599683 0.128430 30 6 0 -0.749341 10.926285 0.851622 31 6 0 -0.894012 10.448219 2.145032 32 1 0 4.024368 11.736154 5.972218 33 1 0 0.792756 12.501760 3.462266 34 1 0 0.850017 7.941964 5.352329 35 1 0 -2.242495 8.956744 4.125404 36 1 0 -2.739546 7.104418 8.979633 37 1 0 -0.985676 6.851869 10.484660 38 1 0 0.697486 5.832408 11.965098 39 1 0 3.163809 4.934625 8.549073 40 1 0 1.454554 5.937035 7.061517 41 1 0 1.972612 8.706130 2.481045 42 1 0 0.543392 10.955656 -0.885225 43 1 0 -1.529819 11.547836 0.425536 44 1 0 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6.302310 9.520370 4.940260 5.874752 18 C 2.541740 6.310403 8.754518 4.026002 5.293387 19 C 8.184113 11.505265 12.134481 7.885885 9.077411 20 C 3.979965 7.583806 9.424295 4.683525 5.988115 21 C 4.700463 8.667756 10.762974 5.996102 6.959911 22 C 6.075074 9.888244 11.539803 6.874516 7.862371 23 C 6.759603 10.151821 11.112236 6.676461 7.915889 24 C 6.290312 9.249873 9.821257 5.529386 7.076778 25 C 4.973013 7.936109 8.907051 4.400211 6.065593 26 C 5.254814 2.375976 3.627872 2.357673 2.958180 27 C 6.423557 3.626432 2.351183 2.647273 3.572667 28 C 7.602497 4.082148 1.346378 4.033711 4.571769 29 C 7.848461 3.620339 2.355936 4.946552 5.045824 30 C 6.926591 2.346916 3.614131 4.796957 4.628474 31 C 5.593942 1.355652 4.073115 3.684536 3.622249 32 H 7.993308 6.874442 6.524125 4.708077 3.122816 33 H 6.729167 3.345711 4.853825 4.246187 2.133525 34 H 4.077084 4.769214 5.746980 0.978850 3.236711 35 H 2.858964 2.265114 6.244414 3.361210 4.105455 36 H 2.451050 7.214457 10.600104 6.001615 6.793134 37 H 4.426898 8.677700 11.295097 6.499810 7.202980 38 H 6.776660 10.749609 12.580365 7.893298 8.701935 39 H 7.115661 9.692841 9.658101 5.724987 7.417049 40 H 4.911203 7.321501 7.914962 3.567295 5.593126 41 H 6.561668 4.514848 2.592999 2.248546 3.694380 42 H 8.887281 4.508544 2.599758 5.991414 6.008503 43 H 7.368515 2.559789 4.514131 5.766997 5.365257 44 H 4.108693 2.313055 6.128139 3.364917 2.072394 45 H 3.472753 3.844699 6.735617 2.717701 2.046492 46 H 4.221845 4.646604 5.538223 2.604086 5.144200 47 H 3.518549 4.379305 6.626878 3.933269 5.938442 48 H 4.646069 3.475185 4.927562 3.337889 5.216112 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428696 6.389696 0.000000 9 N 9.081769 11.159658 7.616890 0.000000 10 C 1.321598 1.358164 5.709066 9.847584 0.000000 11 C 2.203397 1.322046 5.621586 11.239053 2.086615 12 C 2.430501 3.595007 3.343637 9.958973 3.466766 13 C 3.268430 4.342379 2.936233 9.932568 4.233656 14 C 4.599308 5.839094 2.466973 10.019208 5.691047 15 C 5.704436 6.833322 3.156326 10.327278 6.707233 16 C 4.710491 6.397727 1.304289 8.879951 5.968049 17 C 5.996164 8.001313 2.305012 7.760184 7.316631 18 C 5.206898 7.320644 1.376171 6.856120 6.511111 19 C 8.152292 10.289666 6.471215 1.163350 9.005000 20 C 5.574388 7.804146 2.454857 5.389467 6.796873 21 C 6.461386 8.718366 3.724409 4.831537 7.647371 22 C 7.174255 9.428718 4.867729 3.509043 8.249751 23 C 7.105892 9.309548 5.075062 2.592283 8.080191 24 C 6.307403 8.456591 4.238823 3.509302 7.276026 25 C 5.491271 7.665174 2.858263 4.832204 6.594132 26 C 3.957172 4.230305 4.394356 11.253173 4.541218 27 C 4.285906 4.257651 5.157056 11.402374 4.592334 28 C 5.350012 4.781139 6.511978 12.711331 5.402298 29 C 6.050656 5.253952 7.185976 13.809653 6.094364 30 C 5.822830 5.227395 6.663072 13.695302 6.055133 31 C 4.845980 4.735298 5.331352 12.482859 5.328947 32 H 2.100625 2.150666 6.334755 9.547869 1.081667 33 H 3.230929 2.150416 6.103830 12.181915 3.146738 34 H 3.243120 4.991790 1.871848 8.084177 4.357745 35 H 5.084459 6.085137 3.317764 10.924886 6.118959 36 H 6.860094 8.892988 3.349006 7.722099 8.169913 37 H 6.823509 9.041552 4.066002 5.637485 8.039311 38 H 7.994601 10.235030 5.828119 3.490093 9.041269 39 H 6.580006 8.606360 4.881070 3.490951 7.420914 40 H 5.109786 7.162060 2.511454 5.648263 6.180132 41 H 4.072176 4.329054 4.902322 10.586739 4.387529 42 H 6.987799 5.959478 8.262293 14.807527 6.901787 43 H 6.627946 5.917271 7.425743 14.614052 6.839208 44 H 3.262680 3.967534 4.052627 10.891571 4.125050 45 H 2.527358 4.201094 2.745523 9.134498 3.762621 46 H 5.591150 6.853137 2.959124 9.580183 6.575819 47 H 6.617724 7.836891 3.472846 10.541523 7.685005 48 H 6.028955 6.810026 4.157514 11.270934 6.880140 11 12 13 14 15 11 C 0.000000 12 C 2.515770 0.000000 13 C 3.324624 1.554222 0.000000 14 C 4.741729 2.544915 1.562861 0.000000 15 C 5.811141 3.913760 2.553551 1.532996 0.000000 16 C 5.413854 2.953154 2.505731 1.501884 2.481028 17 C 7.162729 4.732635 4.781302 3.914689 4.691839 18 C 6.619515 4.331707 4.226563 3.661955 4.345262 19 C 10.280844 8.883320 8.850640 8.888963 9.227983 20 C 7.321076 5.299353 5.225551 4.916097 5.463662 21 C 8.295340 6.323314 6.462100 6.129647 6.763728 22 C 9.166629 7.399335 7.522792 7.323875 7.871942 23 C 9.169403 7.597790 7.555068 7.514598 7.902856 24 C 8.298007 6.772618 6.532886 6.569563 6.831065 25 C 7.331718 5.582488 5.284253 5.209775 5.523467 26 C 3.187088 2.502825 1.520208 2.534756 3.001390 27 C 3.557529 3.558763 2.529382 3.631772 3.688130 28 C 4.185425 4.691577 3.804258 4.784194 4.697680 29 C 4.494114 5.048805 4.347020 5.135729 5.138166 30 C 4.200487 4.366724 3.844402 4.425718 4.666244 31 C 3.551851 3.092123 2.557076 3.118733 3.625089 32 H 3.131246 4.454038 5.157535 6.595833 7.552593 33 H 1.080664 2.847596 3.526541 4.801367 5.821348 34 H 4.364775 2.663513 1.921355 2.472135 3.048940 35 H 4.863015 2.745063 2.170144 1.093044 2.158205 36 H 8.081082 5.685931 5.840123 4.953268 5.697656 37 H 8.534807 6.468554 6.753653 6.299215 7.052478 38 H 9.998043 8.253993 8.482706 8.257837 8.857733 39 H 8.554733 7.242260 6.880388 7.045076 7.164529 40 H 6.798253 5.117241 4.578748 4.582195 4.735967 41 H 3.863795 3.802594 2.722958 3.875165 3.838181 42 H 5.318117 6.093952 5.431341 6.189488 6.109500 43 H 4.863850 5.049451 4.694523 5.099556 5.379638 44 H 2.727857 1.090508 2.193505 2.811129 4.225802 45 H 3.309892 1.091115 2.181702 2.753221 4.188195 46 H 5.988434 4.210902 2.772399 2.166508 1.092399 47 H 6.772871 4.711506 3.507575 2.172276 1.092945 48 H 5.768977 4.233586 2.815854 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726415 6.610153 5.692775 0.000000 20 C 3.590448 2.535615 1.466761 4.226117 0.000000 21 C 4.716928 3.032162 2.500745 3.716796 1.403202 22 C 5.971899 4.410160 3.771767 2.451249 2.424116 23 C 6.314501 5.205639 4.263852 1.428932 2.797185 24 C 5.532192 4.942877 3.760028 2.451194 2.424733 25 C 4.148585 3.760436 2.481918 3.717146 1.402993 26 C 3.850544 6.217395 5.715597 10.202032 6.705088 27 C 4.868775 7.214293 6.515893 10.419007 7.308429 28 C 6.129093 8.515550 7.875195 11.751058 8.693012 29 C 6.577133 8.977060 8.523961 12.809242 9.494924 30 C 5.864791 8.201905 7.933823 12.641620 9.044844 31 C 4.514012 6.830175 6.574583 11.406407 7.713088 32 H 6.758734 7.926913 7.031348 8.801030 7.105776 33 H 5.676861 7.564038 7.156360 11.193176 8.008746 34 H 2.412581 4.131547 3.108342 7.020823 3.706415 35 H 2.121051 4.272452 4.332268 9.781110 5.694182 36 H 3.491443 1.081058 2.215522 6.611643 2.942263 37 H 4.824476 2.746885 2.727972 4.584403 2.163214 38 H 6.862375 5.077628 4.648240 2.673125 3.409001 39 H 6.175217 5.882381 4.631248 2.673439 3.409764 40 H 3.766964 4.026878 2.681386 4.593311 2.152999 41 H 4.889195 7.110243 6.236238 9.646784 6.839686 42 H 7.644925 10.048578 9.603925 13.824362 10.567539 43 H 6.510090 8.765729 8.639057 13.542077 9.826074 44 H 3.359267 5.080047 4.953175 9.799767 6.063410 45 H 2.559121 3.872551 3.486215 8.044696 4.415632 46 H 2.756283 4.797754 4.168788 8.517897 5.050186 47 H 2.702931 4.532667 4.420975 9.432962 5.596817 48 H 3.435155 5.726840 5.396877 10.189242 6.502770 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411227 1.403059 0.000000 24 C 2.793545 2.431378 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967972 8.999638 8.949174 7.849391 6.649535 27 C 8.626943 9.520541 9.268553 8.057358 6.989111 28 C 10.013240 10.904843 10.627425 9.395441 8.354291 29 C 10.780182 11.772921 11.622210 10.444006 9.319463 30 C 10.267457 11.363559 11.376841 10.291312 9.073645 31 C 8.911894 10.034647 10.110749 9.076583 7.823975 32 H 7.865440 8.297486 8.021054 7.270910 6.783154 33 H 9.012761 9.970628 10.030421 9.139896 8.091206 34 H 5.029799 5.920522 5.767947 4.661181 3.470794 35 H 6.797957 8.064101 8.383658 7.524503 6.151330 36 H 2.940046 4.261538 5.278859 5.290427 4.290535 37 H 1.085433 2.135516 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144950 1.084695 41 H 8.174248 8.951516 8.567815 7.305560 6.341038 42 H 11.858748 12.839025 12.658809 11.460794 10.359806 43 H 11.003313 12.152295 12.248383 11.207904 9.956666 44 H 7.008975 8.164315 8.484996 7.726786 6.498043 45 H 5.334376 6.431909 6.740068 6.042512 4.861868 46 H 6.414691 7.393622 7.255634 6.089184 4.861862 47 H 6.811104 7.960423 8.092330 7.110057 5.798238 48 H 7.818066 8.910430 8.888887 7.764415 6.488258 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507264 5.412176 6.187480 6.972780 7.047317 33 H 3.029419 3.508818 3.876264 3.858914 3.416964 34 H 3.192587 3.612350 4.998959 5.878808 5.632094 35 H 2.761867 4.048083 5.009125 5.062324 4.101982 36 H 7.271814 8.289961 9.586954 10.019028 9.199573 37 H 8.272355 9.073373 10.446758 11.099622 10.461938 38 H 9.975254 10.539582 11.924873 12.764231 12.310574 39 H 8.075260 8.096828 9.378981 10.520026 10.510161 40 H 5.840302 6.067389 7.410412 8.422136 8.265142 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383488 2.165421 1.084906 44 H 2.739433 3.977599 4.907969 4.960376 4.030949 45 H 3.453173 4.465094 5.683941 6.108618 5.413810 46 H 3.330034 3.685495 4.786083 5.491237 5.257725 47 H 4.009206 4.748959 5.679614 6.002466 5.433545 48 H 2.665092 3.207629 3.966945 4.283534 3.885935 31 32 33 34 35 31 C 0.000000 32 H 6.363693 0.000000 33 H 2.966028 4.162851 0.000000 34 H 4.428285 4.985644 4.936331 0.000000 35 H 2.822194 7.099959 4.713772 3.478326 0.000000 36 H 7.829353 8.732014 8.488216 5.171439 5.219359 37 H 9.082485 8.325798 9.186844 5.558677 6.815440 38 H 10.966871 9.046379 10.806826 6.942780 8.936764 39 H 9.374294 7.324039 9.421202 4.961542 8.060671 40 H 7.073780 6.435860 7.515863 2.703059 5.604246 41 H 3.371248 5.057572 4.094101 3.176231 4.531429 42 H 3.392062 7.729870 4.620963 6.934223 6.071509 43 H 2.137773 7.851760 3.940311 6.552803 4.572821 44 H 2.797361 5.163324 2.684242 3.641852 2.564906 45 H 4.096419 4.613600 3.793022 2.552822 3.055646 46 H 4.260104 7.310225 6.158676 2.615569 3.063796 47 H 4.433333 8.529890 6.745868 3.862376 2.517328 48 H 3.079620 7.764984 5.621539 3.717255 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324855 0.000000 38 H 4.726965 2.462525 0.000000 39 H 6.304204 4.963924 4.307898 0.000000 40 H 4.757355 4.302272 4.962781 2.477742 0.000000 41 H 8.185448 8.731987 9.991570 7.243215 5.377452 42 H 11.087161 12.184145 13.834819 11.494581 9.442854 43 H 9.714936 11.114592 13.068607 11.478526 9.188243 44 H 5.965955 7.011564 8.965271 8.253418 6.074699 45 H 4.771308 5.428309 7.243959 6.627398 4.575234 46 H 5.813992 6.860848 8.424718 6.308637 3.967727 47 H 5.432693 7.011845 8.900471 7.515340 5.116990 48 H 6.732079 8.111633 9.907421 8.018029 5.634594 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523287 0.000000 44 H 4.465628 5.956990 4.509845 0.000000 45 H 4.539652 7.164245 6.067675 1.773165 0.000000 46 H 3.523845 6.455151 6.092755 4.758788 4.400553 47 H 4.916982 6.925712 6.014404 4.911370 4.844931 48 H 3.563090 5.188418 4.586176 4.420196 4.745674 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327059 0.0737500 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8658280333 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8114215516 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals 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-38177.chk" B after Tr= 0.000015 0.000004 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= 0.000019 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 3.89D-15 for 383. Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2836 2429. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000242 -0.000003023 -0.000001926 2 9 -0.000000539 -0.000001574 -0.000000946 3 9 0.000002076 0.000002635 0.000001309 4 8 0.000000636 0.000000809 0.000000357 5 7 -0.000001980 0.000000509 0.000000849 6 7 -0.000002397 0.000001631 0.000001225 7 7 -0.000002715 0.000002201 0.000001864 8 7 0.000000345 -0.000000873 -0.000000673 9 7 0.000000099 0.000001994 0.000001207 10 6 -0.000002707 0.000002222 0.000002054 11 6 -0.000002452 0.000001058 0.000001163 12 6 -0.000001368 -0.000000313 0.000000054 13 6 0.000000096 -0.000000104 -0.000000182 14 6 0.000000731 -0.000001311 -0.000000918 15 6 0.000002315 -0.000001173 -0.000001148 16 6 0.000000475 -0.000001646 -0.000001063 17 6 -0.000000357 -0.000002557 -0.000001483 18 6 0.000000048 -0.000001367 -0.000000993 19 6 0.000000168 0.000001358 0.000000945 20 6 0.000000040 -0.000000688 -0.000000421 21 6 -0.000000697 -0.000001101 -0.000000522 22 6 -0.000000717 -0.000000364 -0.000000120 23 6 0.000000074 0.000000715 0.000000377 24 6 0.000000803 0.000001101 0.000000541 25 6 0.000000779 0.000000446 0.000000136 26 6 0.000000514 0.000000190 0.000000059 27 6 0.000001098 0.000001252 0.000000644 28 6 0.000001556 0.000001548 0.000000697 29 6 0.000001087 0.000000871 0.000000354 30 6 0.000000408 -0.000000212 -0.000000217 31 6 0.000000236 -0.000000537 -0.000000358 32 1 -0.000002982 0.000003070 0.000002482 33 1 -0.000002313 0.000000690 0.000000799 34 1 0.000000567 0.000000448 0.000000186 35 1 0.000000361 -0.000002001 -0.000001310 36 1 -0.000000711 -0.000003135 -0.000001874 37 1 -0.000001309 -0.000001895 -0.000000968 38 1 -0.000001234 -0.000000697 -0.000000209 39 1 0.000001386 0.000001947 0.000000987 40 1 0.000001336 0.000000716 0.000000211 41 1 0.000001472 0.000001834 0.000000907 42 1 0.000001370 0.000001138 0.000000475 43 1 0.000000168 -0.000000817 -0.000000558 44 1 -0.000001799 -0.000000990 -0.000000312 45 1 -0.000001727 -0.000000678 -0.000000133 46 1 0.000002692 -0.000000429 -0.000000763 47 1 0.000002718 -0.000001933 -0.000001715 48 1 0.000002590 -0.000000961 -0.000001073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003135 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000140 RMS 0.000000035 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= 5.55D-11 DEPred=-2.23D-11 R=-2.49D+00 Trust test=-2.49D+00 RLast= 9.86D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-3.14218899D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.39759557D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003356 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 0.00000 0.00000 -0.00000 -0.00000 3.27922 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R4 2.54429 -0.00000 0.00000 -0.00000 -0.00000 2.54428 R5 2.65515 -0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.84976 -0.00000 0.00000 -0.00000 -0.00000 1.84976 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54119 -0.00000 0.00000 -0.00000 -0.00000 2.54119 R9 2.72580 -0.00000 0.00000 -0.00000 -0.00000 2.72580 R10 2.49746 -0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49830 0.00000 0.00000 0.00000 0.00000 2.49830 R13 2.46475 -0.00000 0.00000 0.00000 0.00000 2.46475 R14 2.60059 -0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19841 -0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 -0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 -0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06555 -0.00000 0.00000 0.00000 0.00000 2.06555 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70029 0.00000 0.00000 -0.00000 -0.00000 2.70029 R33 2.65167 0.00000 0.00000 0.00000 0.00000 2.65167 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65140 0.00000 0.00000 0.00000 0.00000 2.65140 R38 2.05055 0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64971 0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 -0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 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 1.56443 -0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85047 0.00000 0.00000 -0.00000 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2.09348 A59 2.09722 0.00000 0.00000 -0.00000 -0.00000 2.09722 A60 2.08824 -0.00000 0.00000 -0.00000 -0.00000 2.08824 A61 2.09302 0.00000 0.00000 0.00000 0.00000 2.09302 A62 2.10192 0.00000 0.00000 -0.00000 -0.00000 2.10192 A63 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A64 2.08254 -0.00000 0.00000 0.00000 0.00000 2.08254 A65 2.09345 -0.00000 0.00000 -0.00000 -0.00000 2.09345 A66 2.10013 -0.00000 0.00000 0.00000 0.00000 2.10013 A67 2.13671 0.00000 0.00000 -0.00000 -0.00000 2.13671 A68 2.04572 -0.00000 0.00000 -0.00000 -0.00000 2.04572 A69 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08747 0.00000 0.00000 0.00000 0.00000 2.08747 A71 2.10189 -0.00000 0.00000 -0.00000 -0.00000 2.10189 A72 2.07048 0.00000 0.00000 0.00000 0.00000 2.07048 A73 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A74 2.13573 -0.00000 0.00000 -0.00000 -0.00000 2.13573 A75 2.06327 0.00000 0.00000 0.00000 0.00000 2.06327 A76 2.10042 -0.00000 0.00000 -0.00000 -0.00000 2.10042 A77 2.11950 0.00000 0.00000 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0.03242 -0.00000 0.00000 -0.00000 -0.00000 0.03241 D103 0.00100 -0.00000 0.00000 0.00000 0.00000 0.00100 D104 3.13693 0.00000 0.00000 0.00000 0.00000 3.13693 D105 -0.02773 0.00000 0.00000 0.00000 0.00000 -0.02773 D106 3.10240 0.00000 0.00000 0.00000 0.00000 3.10241 D107 -3.13141 -0.00000 0.00000 -0.00000 -0.00000 -3.13142 D108 -0.00128 0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.13922 0.00000 0.00000 0.00000 0.00000 3.13922 D110 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D111 0.00334 -0.00000 0.00000 -0.00000 -0.00000 0.00334 D112 -3.13584 -0.00000 0.00000 -0.00000 -0.00000 -3.13584 D113 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D114 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D115 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 D116 3.14016 0.00000 0.00000 0.00000 0.00000 3.14016 D117 0.00061 -0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D120 0.00010 -0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13079 0.00000 0.00000 0.00000 0.00000 3.13079 D122 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D123 -0.00976 0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000197 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.997973D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995444 7.984295 6.706311 2 9 0 -2.014306 10.796746 2.824211 3 9 0 2.463715 9.476341 0.054260 4 8 0 1.049211 8.394202 4.507363 5 7 0 1.083043 11.160027 5.095519 6 7 0 2.108680 10.875569 5.924584 7 7 0 2.700896 12.490012 4.453952 8 7 0 -0.529430 7.361505 6.476602 9 7 0 3.814995 4.264249 11.912594 10 6 0 3.051105 11.699967 5.501708 11 6 0 1.454104 12.114970 4.224474 12 6 0 -0.144470 10.404114 5.144603 13 6 0 -0.084094 9.167666 4.204837 14 6 0 -1.387657 8.322024 4.372603 15 6 0 -1.376633 7.099760 3.447385 16 6 0 -1.519683 7.874242 5.800088 17 6 0 -2.201416 7.296715 8.061956 18 6 0 -0.888167 7.035723 7.764631 19 6 0 3.016094 4.736469 11.211059 20 6 0 0.111765 6.450629 8.664180 21 6 0 -0.089866 6.417283 10.052420 22 6 0 0.857261 5.852832 10.892007 23 6 0 2.034534 5.316032 10.349378 24 6 0 2.251870 5.351069 8.964599 25 6 0 1.295163 5.914828 8.134203 26 6 0 0.062851 9.644523 2.768854 27 6 0 1.203637 9.323504 2.033378 28 6 0 1.350554 9.800484 0.738757 29 6 0 0.394162 10.599678 0.128418 30 6 0 -0.749355 10.926288 0.851615 31 6 0 -0.894023 10.448226 2.145027 32 1 0 4.024357 11.736110 5.972322 33 1 0 0.792844 12.501711 3.462241 34 1 0 0.850012 7.941973 5.352322 35 1 0 -2.242502 8.956750 4.125404 36 1 0 -2.739549 7.104405 8.979624 37 1 0 -0.985699 6.851824 10.484650 38 1 0 0.697469 5.832376 11.965089 39 1 0 3.163847 4.934700 8.549076 40 1 0 1.454585 5.937096 7.061519 41 1 0 1.972595 8.706123 2.481029 42 1 0 0.543368 10.955647 -0.885239 43 1 0 -1.529833 11.547841 0.425531 44 1 0 -0.974920 11.057103 4.874113 45 1 0 -0.276438 10.078956 6.177748 46 1 0 -0.498376 6.482908 3.651084 47 1 0 -2.273735 6.494764 3.601390 48 1 0 -1.346482 7.412754 2.400482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893180 0.000000 3 F 8.733750 5.428514 0.000000 4 O 4.621972 4.241504 4.796037 0.000000 5 N 5.414239 3.858028 5.491389 2.827873 0.000000 6 N 5.917993 5.159219 6.045212 3.047651 1.349146 7 N 7.604137 5.268428 5.338142 4.416625 2.190415 8 N 2.553793 5.229311 7.394452 2.726990 4.351578 9 N 9.344848 12.619546 13.023514 8.918717 10.074116 10 C 7.198475 5.800274 5.913056 3.990537 2.080815 11 C 6.558999 3.965895 5.037099 3.753410 1.344738 12 C 4.052469 3.005771 5.794392 2.422952 1.442429 13 C 4.016677 2.878497 4.879949 1.405045 2.474879 14 C 2.853986 2.985708 5.900304 2.441658 3.831609 15 C 3.744803 3.802983 5.648868 2.946838 5.025149 16 C 1.735287 4.200181 7.172776 2.922450 4.250528 17 C 1.714940 6.302316 9.520367 4.940261 5.874742 18 C 2.541740 6.310406 8.754516 4.026002 5.293365 19 C 8.184114 11.505264 12.134483 7.885885 9.077368 20 C 3.979966 7.583808 9.424294 4.683525 5.988084 21 C 4.700462 8.667765 10.762983 5.996112 6.959899 22 C 6.075073 9.888251 11.539812 6.874524 7.862351 23 C 6.759604 10.151821 11.112237 6.676461 7.915848 24 C 6.290313 9.249866 9.821247 5.529376 7.076718 25 C 4.973015 7.936102 8.907040 4.400199 6.065534 26 C 5.254816 2.375976 3.627872 2.357673 2.958195 27 C 6.423555 3.626432 2.351183 2.647273 3.572684 28 C 7.602495 4.082149 1.346377 4.033711 4.571794 29 C 7.848461 3.620339 2.355936 4.946552 5.045854 30 C 6.926594 2.346917 3.614131 4.796957 4.628504 31 C 5.593947 1.355652 4.073115 3.684536 3.622272 32 H 7.993275 6.874478 6.524233 4.708072 3.122816 33 H 6.729202 3.345755 4.853762 4.246132 2.133525 34 H 4.077083 4.769213 5.746980 0.978850 3.236685 35 H 2.858963 2.265118 6.244411 3.361210 4.105461 36 H 2.451049 7.214462 10.600102 6.001616 6.793125 37 H 4.426896 8.677717 11.295113 6.499827 7.202989 38 H 6.776659 10.749620 12.580379 7.893311 8.701926 39 H 7.115664 9.692828 9.658083 5.724970 7.416974 40 H 4.911207 7.321487 7.914939 3.567269 5.593050 41 H 6.561665 4.514848 2.592999 2.248546 3.694389 42 H 8.887281 4.508544 2.599758 5.991414 6.008535 43 H 7.368519 2.559790 4.514131 5.766998 5.365288 44 H 4.108725 2.313051 6.128131 3.364916 2.072396 45 H 3.472748 3.844686 6.735628 2.717707 2.046490 46 H 4.221838 4.646607 5.538210 2.604090 5.144194 47 H 3.518537 4.379310 6.626866 3.933271 5.938439 48 H 4.646062 3.475189 4.927550 3.337894 5.216117 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428656 6.389656 0.000000 9 N 9.081702 11.159558 7.616891 0.000000 10 C 1.321598 1.358164 5.709020 9.847481 0.000000 11 C 2.203397 1.322046 5.621558 11.238986 2.086615 12 C 2.430499 3.595007 3.343633 9.958966 3.466765 13 C 3.268443 4.342374 2.936232 9.932567 4.233662 14 C 4.599305 5.839093 2.466974 10.019211 5.691044 15 C 5.704442 6.833318 3.156330 10.327288 6.707236 16 C 4.710465 6.397711 1.304290 8.879953 5.968024 17 C 5.996122 8.001293 2.305012 7.760184 7.316589 18 C 5.206850 7.320604 1.376171 6.856121 6.511057 19 C 8.152225 10.289571 6.471216 1.163350 9.004900 20 C 5.574330 7.804087 2.454857 5.389467 6.796801 21 C 6.461343 8.718327 3.724412 4.831536 7.647316 22 C 7.174206 9.428664 4.867731 3.509043 8.249683 23 C 7.105825 9.309462 5.075063 2.592283 8.080096 24 C 6.307321 8.456481 4.238822 3.509303 7.275913 25 C 5.491191 7.665075 2.858261 4.832204 6.594028 26 C 3.957212 4.230324 4.394355 11.253173 4.541256 27 C 4.285965 4.257668 5.157054 11.402375 4.592388 28 C 5.350081 4.781178 6.511975 12.711333 5.402371 29 C 6.050721 5.254011 7.185974 13.809654 6.094442 30 C 5.822882 5.227457 6.663072 13.695302 6.055200 31 C 4.846019 4.735342 5.331352 12.482859 5.328996 32 H 2.100625 2.150666 6.334701 9.547741 1.081667 33 H 3.230928 2.150416 6.103810 12.181857 3.146738 34 H 3.243103 4.991744 1.871846 8.084178 4.357712 35 H 5.084457 6.085152 3.317763 10.924887 6.118965 36 H 6.860049 8.892970 3.349007 7.722101 8.169870 37 H 6.823483 9.041542 4.066007 5.637484 8.039279 38 H 7.994562 10.234990 5.828122 3.490092 9.041213 39 H 6.579914 8.606225 4.881068 3.490953 7.420782 40 H 5.109694 7.161941 2.511451 5.648263 6.180014 41 H 4.072234 4.329049 4.902318 10.586741 4.387572 42 H 6.987869 5.959544 8.262291 14.807528 6.901873 43 H 6.627994 5.917341 7.425744 14.614051 6.839277 44 H 3.262673 3.967541 4.052638 10.891573 4.125049 45 H 2.527345 4.201093 2.745516 9.134500 3.762612 46 H 5.591156 6.853119 2.959130 9.580196 6.575815 47 H 6.617722 7.836888 3.472850 10.541534 7.685003 48 H 6.028975 6.810034 4.157518 11.270945 6.880158 11 12 13 14 15 11 C 0.000000 12 C 2.515771 0.000000 13 C 3.324611 1.554222 0.000000 14 C 4.741728 2.544915 1.562860 0.000000 15 C 5.811134 3.913762 2.553552 1.532997 0.000000 16 C 5.413847 2.953155 2.505731 1.501884 2.481028 17 C 7.162728 4.732642 4.781304 3.914689 4.691836 18 C 6.619494 4.331708 4.226565 3.661955 4.345264 19 C 10.280781 8.883313 8.850639 8.888966 9.227992 20 C 7.321039 5.299351 5.225551 4.916098 5.463666 21 C 8.295326 6.323327 6.462109 6.129651 6.763729 22 C 9.166602 7.399344 7.522800 7.323879 7.871944 23 C 9.169346 7.597784 7.555068 7.514600 7.902864 24 C 8.297926 6.772598 6.532877 6.569563 6.831077 25 C 7.331644 5.582467 5.284242 5.209774 5.523479 26 C 3.187087 2.502826 1.520208 2.534755 3.001389 27 C 3.557516 3.558768 2.529382 3.631768 3.688123 28 C 4.185427 4.691582 3.804259 4.784190 4.697672 29 C 4.494137 5.048809 4.347020 5.135727 5.138160 30 C 4.200522 4.366726 3.844402 4.425717 4.666242 31 C 3.551878 3.092124 2.557076 3.118734 3.625089 32 H 3.131247 4.454037 5.157545 6.595830 7.552598 33 H 1.080664 2.847598 3.526517 4.801367 5.821334 34 H 4.364731 2.663509 1.921354 2.472135 3.048944 35 H 4.863031 2.745062 2.170143 1.093044 2.158205 36 H 8.081085 5.685939 5.840126 4.953267 5.697651 37 H 8.534820 6.468581 6.753671 6.299221 7.052475 38 H 9.998030 8.254010 8.482718 8.257841 8.857734 39 H 8.554629 7.242229 6.880373 7.045074 7.164544 40 H 6.798158 5.117205 4.578727 4.582193 4.735984 41 H 3.863764 3.802599 2.722959 3.875161 3.838173 42 H 5.318143 6.093956 5.431341 6.189485 6.109493 43 H 4.863896 5.049453 4.694523 5.099557 5.379637 44 H 2.727869 1.090508 2.193507 2.811143 4.225813 45 H 3.309895 1.091115 2.181701 2.753210 4.188188 46 H 5.988413 4.210903 2.772400 2.166508 1.092399 47 H 6.772868 4.711506 3.507575 2.172276 1.092945 48 H 5.768975 4.233588 2.815855 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726416 6.610153 5.692775 0.000000 20 C 3.590448 2.535615 1.466761 4.226117 0.000000 21 C 4.716930 3.032159 2.500745 3.716796 1.403202 22 C 5.971901 4.410158 3.771767 2.451249 2.424116 23 C 6.314502 5.205639 4.263852 1.428932 2.797185 24 C 5.532192 4.942880 3.760029 2.451194 2.424734 25 C 4.148585 3.760439 2.481919 3.717147 1.402993 26 C 3.850544 6.217397 5.715598 10.202032 6.705089 27 C 4.868772 7.214292 6.515892 10.419008 7.308429 28 C 6.129090 8.515549 7.875194 11.751059 8.693012 29 C 6.577131 8.977060 8.523960 12.809242 9.494924 30 C 5.864791 8.201908 7.933824 12.641620 9.044845 31 C 4.514013 6.830179 6.574585 11.406407 7.713089 32 H 6.758703 7.926855 7.031280 8.800905 7.105686 33 H 5.676864 7.564056 7.156353 11.193123 8.008722 34 H 2.412579 4.131547 3.108342 7.020824 3.706415 35 H 2.121051 4.272452 4.332268 9.781110 5.694181 36 H 3.491442 1.081058 2.215523 6.611645 2.942265 37 H 4.824479 2.746879 2.727973 4.584402 2.163215 38 H 6.862377 5.077625 4.648240 2.673125 3.409001 39 H 6.175216 5.882384 4.631249 2.673440 3.409764 40 H 3.766964 4.026882 2.681387 4.593311 2.152999 41 H 4.889190 7.110241 6.236236 9.646785 6.839685 42 H 7.644923 10.048578 9.603924 13.824362 10.567539 43 H 6.510092 8.765733 8.639059 13.542077 9.826075 44 H 3.359286 5.080074 4.953193 9.799770 6.063423 45 H 2.559111 3.872550 3.486213 8.044698 4.415632 46 H 2.756283 4.797751 4.168790 8.517909 5.050192 47 H 2.702930 4.532660 4.420975 9.432972 5.596821 48 H 3.435155 5.726837 5.396879 10.189251 6.502775 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411228 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967981 8.999645 8.949174 7.849383 6.649525 27 C 8.626952 9.520549 9.268553 8.057349 6.989100 28 C 10.013250 10.904851 10.627425 9.395432 8.354281 29 C 10.780191 11.772929 11.622210 10.443997 9.319453 30 C 10.267466 11.363567 11.376841 10.291304 9.073636 31 C 8.911904 10.034655 10.110748 9.076575 7.823967 32 H 7.865364 8.297394 8.020936 7.270776 6.783034 33 H 9.012763 9.970615 10.030376 9.139824 8.091142 34 H 5.029808 5.920529 5.767948 4.661173 3.470783 35 H 6.797959 8.064103 8.383658 7.524502 6.151328 36 H 2.940042 4.261536 5.278862 5.290433 4.290540 37 H 1.085433 2.135515 3.390983 3.878746 3.406596 38 H 2.149492 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395891 2.144949 1.084694 41 H 8.174258 8.951524 8.567816 7.305550 6.341026 42 H 11.858757 12.839034 12.658809 11.460785 10.359797 43 H 11.003323 12.152303 12.248383 11.207897 9.956659 44 H 7.009002 8.164336 8.485001 7.726777 6.498035 45 H 5.334392 6.431923 6.740070 6.042500 4.861852 46 H 6.414693 7.393626 7.255644 6.089200 4.861877 47 H 6.811099 7.960422 8.092338 7.110074 5.798255 48 H 7.818068 8.910434 8.888895 7.764426 6.488268 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726773 2.397722 1.386502 32 H 5.507311 5.412246 6.187574 6.972876 7.047396 33 H 3.029389 3.508760 3.876214 3.858892 3.416973 34 H 3.192586 3.612350 4.998959 5.878807 5.632094 35 H 2.761867 4.048080 5.009123 5.062322 4.101983 36 H 7.271816 8.289961 9.586953 10.019028 9.199576 37 H 8.272372 9.073390 10.446775 11.099639 10.461954 38 H 9.975266 10.539596 11.924887 12.764245 12.310587 39 H 8.075244 8.096811 9.378964 10.520010 10.510147 40 H 5.840283 6.067367 7.410391 8.422117 8.265125 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383489 2.165420 1.084906 44 H 2.739428 3.977593 4.907962 4.960367 4.030940 45 H 3.453173 4.465102 5.683949 6.108621 5.413808 46 H 3.330033 3.685487 4.786074 5.491229 5.257722 47 H 4.009206 4.748952 5.679605 6.002460 5.433544 48 H 2.665091 3.207622 3.966937 4.283527 3.885932 31 32 33 34 35 31 C 0.000000 32 H 6.363748 0.000000 33 H 2.966037 4.162851 0.000000 34 H 4.428285 4.985613 4.936283 0.000000 35 H 2.822196 7.099963 4.713795 3.478325 0.000000 36 H 7.829356 8.731952 8.488241 5.171440 5.219357 37 H 9.082501 8.325744 9.186875 5.558692 6.815445 38 H 10.966884 9.046298 10.806829 6.942791 8.936767 39 H 9.374279 7.323887 9.421104 4.961527 8.060668 40 H 7.073764 6.435731 7.515775 2.703034 5.604242 41 H 3.371248 5.057635 4.094030 3.176231 4.531426 42 H 3.392061 7.729977 4.620945 6.934222 6.071508 43 H 2.137773 7.851838 3.940343 6.552803 4.572823 44 H 2.797353 5.163321 2.684262 3.641854 2.564920 45 H 4.096414 4.613588 3.793031 2.552825 3.055629 46 H 4.260105 7.310225 6.158645 2.615575 3.063796 47 H 4.433335 8.529888 6.745864 3.862379 2.517328 48 H 3.079621 7.765009 5.621524 3.717260 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324843 0.000000 38 H 4.726960 2.462524 0.000000 39 H 6.304211 4.963924 4.307899 0.000000 40 H 4.757363 4.302272 4.962781 2.477741 0.000000 41 H 8.185446 8.732003 9.991584 7.243197 5.377427 42 H 11.087161 12.184162 13.834833 11.494565 9.442835 43 H 9.714939 11.114609 13.068619 11.478512 9.188228 44 H 5.965984 7.011607 8.965300 8.253397 6.074678 45 H 4.771308 5.428337 7.243981 6.627377 4.575205 46 H 5.813987 6.860846 8.424721 6.308656 3.967749 47 H 5.432683 7.011833 8.900465 7.515364 5.117017 48 H 6.732074 8.111633 9.907423 8.018043 5.634608 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956555 2.523286 0.000000 44 H 4.465624 5.956981 4.509837 0.000000 45 H 4.539664 7.164248 6.067670 1.773165 0.000000 46 H 3.523835 6.455142 6.092754 4.758798 4.400551 47 H 4.916974 6.925705 6.014404 4.911383 4.844920 48 H 3.563083 5.188410 4.586175 4.420202 4.745668 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327055 0.0737502 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8660404978 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8116340679 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.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 3.77D-15 for 2942. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 1347 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2942. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 2411 2068. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 A.U. after 4 cycles NFock= 4 Conv=0.40D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000222 -0.000003053 -0.000001814 2 9 -0.000000383 -0.000001636 -0.000000986 3 9 0.000002294 0.000002598 0.000001188 4 8 0.000000625 0.000000804 0.000000111 5 7 -0.000002154 0.000001065 0.000000741 6 7 -0.000001910 0.000001166 0.000001227 7 7 -0.000002854 0.000002123 0.000001610 8 7 0.000000276 -0.000000878 -0.000000641 9 7 0.000000064 0.000001982 0.000001177 10 6 -0.000002824 0.000002336 0.000002255 11 6 -0.000002501 0.000001041 0.000001322 12 6 -0.000001479 -0.000000502 -0.000000057 13 6 0.000000279 -0.000000100 -0.000000172 14 6 0.000000769 -0.000001342 -0.000000940 15 6 0.000002275 -0.000000950 -0.000000994 16 6 0.000000352 -0.000001739 -0.000001168 17 6 -0.000000493 -0.000002459 -0.000001687 18 6 0.000000096 -0.000001440 -0.000000763 19 6 0.000000189 0.000001415 0.000000907 20 6 0.000000022 -0.000000664 -0.000000342 21 6 -0.000000750 -0.000000969 -0.000000723 22 6 -0.000000399 -0.000000520 -0.000000167 23 6 -0.000000094 0.000000744 0.000000540 24 6 0.000000756 0.000001105 0.000000581 25 6 0.000000768 0.000000353 0.000000097 26 6 0.000000445 0.000000197 0.000000054 27 6 0.000001349 0.000001232 0.000000471 28 6 0.000001119 0.000001638 0.000001017 29 6 0.000001217 0.000000870 0.000000246 30 6 0.000000589 -0.000000260 -0.000000209 31 6 -0.000000075 -0.000000496 -0.000000320 32 1 -0.000002976 0.000003084 0.000002449 33 1 -0.000002242 0.000000715 0.000000914 34 1 0.000000640 0.000000300 0.000000376 35 1 0.000000318 -0.000001962 -0.000001356 36 1 -0.000000614 -0.000003174 -0.000001840 37 1 -0.000001298 -0.000001858 -0.000000969 38 1 -0.000001226 -0.000000669 -0.000000216 39 1 0.000001365 0.000001916 0.000001007 40 1 0.000001309 0.000000723 0.000000192 41 1 0.000001430 0.000001850 0.000000924 42 1 0.000001346 0.000001138 0.000000520 43 1 0.000000119 -0.000000819 -0.000000531 44 1 -0.000001885 -0.000001030 -0.000000382 45 1 -0.000001702 -0.000000494 -0.000000039 46 1 0.000002739 -0.000000444 -0.000000765 47 1 0.000002724 -0.000001973 -0.000001745 48 1 0.000002611 -0.000000965 -0.000001099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003174 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 0.000000263 RMS 0.000000063 Search for a local minimum. Step number 222 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 222 DE= -2.96D-11 DEPred=-2.00D-11 R= 1.48D+00 Trust test= 1.48D+00 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-6.18774817D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.39759509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003494 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 0.00000 0.00000 0.00000 0.00000 3.27922 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R4 2.54428 0.00000 0.00000 0.00000 0.00000 2.54429 R5 2.65515 0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.84976 0.00000 0.00000 0.00000 0.00000 1.84976 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54119 -0.00000 0.00000 -0.00000 -0.00000 2.54119 R9 2.72580 0.00000 0.00000 0.00000 0.00000 2.72580 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49830 -0.00000 0.00000 -0.00000 -0.00000 2.49830 R13 2.46475 -0.00000 0.00000 -0.00000 -0.00000 2.46475 R14 2.60059 0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70029 -0.00000 0.00000 0.00000 0.00000 2.70029 R33 2.65167 -0.00000 0.00000 -0.00000 -0.00000 2.65167 R34 2.65127 -0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65140 -0.00000 0.00000 -0.00000 -0.00000 2.65140 R38 2.05055 -0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64971 -0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 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 1.56443 0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85047 0.00000 0.00000 0.00000 0.00000 1.85047 A3 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11243 0.00000 0.00000 0.00000 0.00000 2.11244 A5 2.25108 -0.00000 0.00000 -0.00000 -0.00000 2.25108 A6 1.78642 -0.00000 0.00000 -0.00000 -0.00000 1.78642 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96125 0.00000 0.00000 0.00000 0.00000 1.96125 A9 2.01067 -0.00000 0.00000 0.00000 0.00000 2.01067 A10 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15103 -0.00000 0.00000 -0.00000 -0.00000 2.15103 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 -0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90267 -0.00000 0.00000 -0.00000 -0.00000 1.90267 A17 1.86640 -0.00000 0.00000 0.00000 0.00000 1.86640 A18 1.93475 -0.00000 0.00000 -0.00000 -0.00000 1.93474 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89779 -0.00000 0.00000 -0.00000 -0.00000 1.89779 A21 1.91674 0.00000 0.00000 0.00000 0.00000 1.91674 A22 1.93029 0.00000 0.00000 -0.00000 -0.00000 1.93029 A23 1.87349 -0.00000 0.00000 -0.00000 -0.00000 1.87349 A24 1.91044 -0.00000 0.00000 -0.00000 -0.00000 1.91044 A25 1.90219 0.00000 0.00000 -0.00000 -0.00000 1.90219 A26 1.93023 0.00000 0.00000 0.00000 0.00000 1.93024 A27 1.93974 -0.00000 0.00000 -0.00000 -0.00000 1.93973 A28 1.91418 0.00000 0.00000 0.00000 0.00000 1.91418 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91405 0.00000 0.00000 0.00000 0.00000 1.91405 A31 1.90935 0.00000 0.00000 -0.00000 -0.00000 1.90935 A32 1.89582 -0.00000 0.00000 0.00000 0.00000 1.89583 A33 1.92139 -0.00000 0.00000 0.00000 0.00000 1.92139 A34 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A35 1.92829 0.00000 0.00000 0.00000 0.00000 1.92829 A36 1.89764 -0.00000 0.00000 -0.00000 -0.00000 1.89764 A37 1.89452 -0.00000 0.00000 -0.00000 -0.00000 1.89452 A38 1.89240 -0.00000 0.00000 -0.00000 -0.00000 1.89240 A39 1.98203 -0.00000 0.00000 -0.00000 -0.00000 1.98203 A40 2.15581 -0.00000 0.00000 0.00000 0.00000 2.15582 A41 2.14534 0.00000 0.00000 -0.00000 -0.00000 2.14534 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10815 0.00000 0.00000 0.00000 0.00000 2.10815 A44 2.24822 -0.00000 0.00000 -0.00000 -0.00000 2.24822 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08372 0.00000 0.00000 -0.00000 -0.00000 2.08372 A47 2.20894 0.00000 0.00000 0.00000 0.00000 2.20895 A48 2.11562 -0.00000 0.00000 0.00000 0.00000 2.11562 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07813 0.00000 0.00000 0.00000 0.00000 2.07813 A51 2.10696 -0.00000 0.00000 -0.00000 -0.00000 2.10696 A52 2.09791 -0.00000 0.00000 -0.00000 -0.00000 2.09791 A53 2.07814 0.00000 0.00000 0.00000 0.00000 2.07814 A54 2.08860 0.00000 0.00000 0.00000 0.00000 2.08860 A55 2.10152 -0.00000 0.00000 -0.00000 -0.00000 2.10152 A56 2.09302 -0.00000 0.00000 0.00000 0.00000 2.09302 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09348 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.11950 A78 2.08233 0.00000 0.00000 0.00000 0.00000 2.08233 A79 2.11929 0.00000 0.00000 0.00000 0.00000 2.11930 A80 2.08156 -0.00000 0.00000 -0.00000 -0.00000 2.08156 A81 2.08326 0.00000 0.00000 0.00000 0.00000 2.08326 A82 2.05437 0.00000 0.00000 -0.00000 -0.00000 2.05437 A83 2.14550 -0.00000 0.00000 -0.00000 -0.00000 2.14550 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14206 0.00000 0.00000 0.00000 0.00000 3.14206 D1 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D2 3.14059 0.00000 0.00000 0.00001 0.00001 3.14060 D3 0.00746 -0.00000 0.00000 -0.00000 -0.00000 0.00746 D4 -3.10984 -0.00000 0.00000 0.00000 0.00000 -3.10984 D5 1.28385 -0.00000 0.00000 0.00000 0.00000 1.28385 D6 -0.82652 0.00000 0.00000 -0.00000 -0.00000 -0.82652 D7 -2.93370 -0.00000 0.00000 -0.00000 -0.00000 -2.93370 D8 0.00848 0.00000 0.00000 0.00000 0.00000 0.00848 D9 3.06138 0.00000 0.00000 -0.00000 -0.00000 3.06138 D10 -0.01004 -0.00000 0.00000 -0.00000 -0.00000 -0.01004 D11 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3.13079 -0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000202 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.631897D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995441 7.984301 6.706316 2 9 0 -2.014302 10.796732 2.824210 3 9 0 2.463746 9.476364 0.054286 4 8 0 1.049216 8.394193 4.507369 5 7 0 1.083032 11.160041 5.095506 6 7 0 2.108704 10.875576 5.924526 7 7 0 2.700843 12.490064 4.453911 8 7 0 -0.529432 7.361494 6.476605 9 7 0 3.814982 4.264220 11.912592 10 6 0 3.051101 11.699999 5.501636 11 6 0 1.454048 12.115010 4.224471 12 6 0 -0.144468 10.404107 5.144609 13 6 0 -0.084088 9.167659 4.204844 14 6 0 -1.387652 8.322017 4.372606 15 6 0 -1.376624 7.099754 3.447388 16 6 0 -1.519683 7.874236 5.800091 17 6 0 -2.201415 7.296722 8.061962 18 6 0 -0.888169 7.035719 7.764636 19 6 0 3.016083 4.736445 11.211060 20 6 0 0.111761 6.450621 8.664184 21 6 0 -0.089854 6.417308 10.052427 22 6 0 0.857271 5.852851 10.892014 23 6 0 2.034524 5.316013 10.349380 24 6 0 2.251843 5.351017 8.964598 25 6 0 1.295140 5.914782 8.134202 26 6 0 0.062861 9.644519 2.768863 27 6 0 1.203654 9.323511 2.033393 28 6 0 1.350577 9.800497 0.738776 29 6 0 0.394186 10.599688 0.128433 30 6 0 -0.749339 10.926287 0.851623 31 6 0 -0.894013 10.448219 2.145032 32 1 0 4.024370 11.736144 5.972215 33 1 0 0.792754 12.501761 3.462272 34 1 0 0.850018 7.941961 5.352328 35 1 0 -2.242497 8.956742 4.125404 36 1 0 -2.739546 7.104417 8.979633 37 1 0 -0.985671 6.851879 10.484660 38 1 0 0.697492 5.832421 11.965098 39 1 0 3.163805 4.934619 8.549072 40 1 0 1.454548 5.937027 7.061516 41 1 0 1.972613 8.706132 2.481047 42 1 0 0.543397 10.955663 -0.885222 43 1 0 -1.529817 11.547838 0.425537 44 1 0 -0.974930 11.057083 4.874126 45 1 0 -0.276419 10.078951 6.177757 46 1 0 -0.498368 6.482902 3.651091 47 1 0 -2.273726 6.494757 3.601388 48 1 0 -1.346469 7.412748 2.400486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893174 0.000000 3 F 8.733756 5.428514 0.000000 4 O 4.621973 4.241504 4.796034 0.000000 5 N 5.414238 3.858012 5.491361 2.827891 0.000000 6 N 5.918021 5.159201 6.045127 3.047640 1.349147 7 N 7.604135 5.268386 5.338100 4.416660 2.190415 8 N 2.553793 5.229310 7.394456 2.726992 4.351601 9 N 9.344848 12.619547 13.023507 8.918714 10.074153 10 C 7.198496 5.800242 5.912966 3.990547 2.080816 11 C 6.558983 3.965859 5.037102 3.753452 1.344738 12 C 4.052461 3.005775 5.794383 2.422954 1.442429 13 C 4.016675 2.878498 4.879948 1.405044 2.474880 14 C 2.853987 2.985705 5.900312 2.441659 3.831611 15 C 3.744810 3.802977 5.648882 2.946834 5.025150 16 C 1.735287 4.200179 7.172782 2.922452 4.250539 17 C 1.714940 6.302311 9.520371 4.940261 5.874750 18 C 2.541740 6.310404 8.754518 4.026003 5.293384 19 C 8.184113 11.505264 12.134477 7.885883 9.077404 20 C 3.979965 7.583807 9.424294 4.683525 5.988111 21 C 4.700464 8.667755 10.762970 5.996100 6.959902 22 C 6.075074 9.888243 11.539799 6.874514 7.862362 23 C 6.759603 10.151821 11.112233 6.676460 7.915883 24 C 6.290311 9.249874 9.821256 5.529387 7.076775 25 C 4.973012 7.936111 8.907051 4.400213 6.065592 26 C 5.254815 2.375976 3.627872 2.357672 2.958180 27 C 6.423558 3.626432 2.351183 2.647271 3.572665 28 C 7.602499 4.082148 1.346378 4.033709 4.571766 29 C 7.848463 3.620339 2.355936 4.946550 5.045823 30 C 6.926593 2.346916 3.614131 4.796956 4.628474 31 C 5.593944 1.355652 4.073115 3.684535 3.622250 32 H 7.993308 6.874444 6.524112 4.708073 3.122817 33 H 6.729168 3.345715 4.853824 4.246189 2.133525 34 H 4.077086 4.769216 5.746979 0.978850 3.236710 35 H 2.858964 2.265114 6.244417 3.361210 4.105455 36 H 2.451050 7.214458 10.600105 6.001615 6.793131 37 H 4.426899 8.677697 11.295092 6.499807 7.202969 38 H 6.776661 10.749607 12.580359 7.893295 8.701923 39 H 7.115661 9.692843 9.658102 5.724989 7.417049 40 H 4.911202 7.321503 7.914965 3.567299 5.593129 41 H 6.561669 4.514848 2.592999 2.248544 3.694376 42 H 8.887284 4.508544 2.599758 5.991412 6.008501 43 H 7.368517 2.559789 4.514131 5.766997 5.365257 44 H 4.108695 2.313057 6.128134 3.364917 2.072394 45 H 3.472753 3.844700 6.735616 2.717704 2.046492 46 H 4.221846 4.646603 5.538226 2.604085 5.144200 47 H 3.518550 4.379303 6.626882 3.933269 5.938442 48 H 4.646069 3.475182 4.927566 3.337888 5.216111 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428694 6.389695 0.000000 9 N 9.081759 11.159648 7.616889 0.000000 10 C 1.321598 1.358164 5.709064 9.847573 0.000000 11 C 2.203397 1.322046 5.621585 11.239045 2.086615 12 C 2.430501 3.595007 3.343636 9.958968 3.466766 13 C 3.268428 4.342378 2.936233 9.932565 4.233654 14 C 4.599307 5.839094 2.466973 10.019207 5.691046 15 C 5.704433 6.833321 3.156326 10.327280 6.707231 16 C 4.710490 6.397727 1.304289 8.879951 5.968049 17 C 5.996162 8.001310 2.305012 7.760184 7.316629 18 C 5.206895 7.320641 1.376171 6.856120 6.511108 19 C 8.152282 10.289657 6.471215 1.163350 9.004990 20 C 5.574383 7.804141 2.454857 5.389467 6.796868 21 C 6.461376 8.718356 3.724408 4.831537 7.647361 22 C 7.174245 9.428707 4.867729 3.509043 8.249740 23 C 7.105884 9.309541 5.075062 2.592283 8.080182 24 C 6.307399 8.456588 4.238823 3.509302 7.276022 25 C 5.491269 7.665173 2.858263 4.832204 6.594129 26 C 3.957169 4.230303 4.394356 11.253170 4.541215 27 C 4.285900 4.257645 5.157057 11.402370 4.592327 28 C 5.350005 4.781132 6.511978 12.711327 5.402290 29 C 6.050651 5.253947 7.185977 13.809650 6.094358 30 C 5.822828 5.227393 6.663073 13.695299 6.055130 31 C 4.845980 4.735298 5.331352 12.482857 5.328947 32 H 2.100625 2.150666 6.334753 9.547858 1.081667 33 H 3.230928 2.150416 6.103829 12.181908 3.146738 34 H 3.243115 4.991788 1.871850 8.084174 4.357742 35 H 5.084458 6.085136 3.317763 10.924885 6.118958 36 H 6.860092 8.892985 3.349006 7.722099 8.169911 37 H 6.823497 9.041539 4.066001 5.637485 8.039299 38 H 7.994589 10.235016 5.828119 3.490094 9.041255 39 H 6.580004 8.606360 4.881070 3.490950 7.420913 40 H 5.109788 7.162063 2.511455 5.648263 6.180134 41 H 4.072167 4.329047 4.902322 10.586735 4.387520 42 H 6.987794 5.959472 8.262294 14.807523 6.901780 43 H 6.627945 5.917270 7.425744 14.614049 6.839207 44 H 3.262681 3.967533 4.052628 10.891568 4.125050 45 H 2.527361 4.201095 2.745524 9.134495 3.762623 46 H 5.591146 6.853135 2.959125 9.580185 6.575816 47 H 6.617722 7.836890 3.472847 10.541526 7.685003 48 H 6.028951 6.810024 4.157514 11.270935 6.880137 11 12 13 14 15 11 C 0.000000 12 C 2.515769 0.000000 13 C 3.324624 1.554222 0.000000 14 C 4.741729 2.544915 1.562861 0.000000 15 C 5.811141 3.913760 2.553551 1.532996 0.000000 16 C 5.413855 2.953155 2.505732 1.501884 2.481028 17 C 7.162727 4.732634 4.781301 3.914689 4.691840 18 C 6.619512 4.331705 4.226563 3.661955 4.345264 19 C 10.280837 8.883316 8.850637 8.888963 9.227985 20 C 7.321072 5.299350 5.225550 4.916097 5.463664 21 C 8.295331 6.323308 6.462096 6.129646 6.763730 22 C 9.166619 7.399329 7.522788 7.323874 7.871944 23 C 9.169396 7.597786 7.555066 7.514598 7.902857 24 C 8.298005 6.772617 6.532885 6.569563 6.831066 25 C 7.331717 5.582488 5.284253 5.209775 5.523469 26 C 3.187087 2.502824 1.520208 2.534757 3.001390 27 C 3.557526 3.558762 2.529381 3.631773 3.688132 28 C 4.185422 4.691574 3.804258 4.784195 4.697683 29 C 4.494112 5.048804 4.347020 5.135732 5.138168 30 C 4.200486 4.366723 3.844402 4.425719 4.666245 31 C 3.551852 3.092123 2.557076 3.118734 3.625088 32 H 3.131246 4.454039 5.157533 6.595832 7.552589 33 H 1.080664 2.847595 3.526543 4.801369 5.821350 34 H 4.364774 2.663514 1.921356 2.472137 3.048941 35 H 4.863015 2.745063 2.170144 1.093044 2.158205 36 H 8.081079 5.685930 5.840123 4.953268 5.697658 37 H 8.534795 6.468546 6.753649 6.299214 7.052480 38 H 9.998030 8.253986 8.482702 8.257836 8.857735 39 H 8.554733 7.242261 6.880389 7.045076 7.164530 40 H 6.798257 5.117244 4.578751 4.582196 4.735968 41 H 3.863792 3.802592 2.722958 3.875167 3.838184 42 H 5.318114 6.093950 5.431341 6.189490 6.109503 43 H 4.863851 5.049451 4.694523 5.099558 5.379638 44 H 2.727855 1.090508 2.193504 2.811129 4.225801 45 H 3.309891 1.091115 2.181703 2.753221 4.188195 46 H 5.988433 4.210901 2.772398 2.166508 1.092399 47 H 6.772871 4.711506 3.507575 2.172276 1.092945 48 H 5.768976 4.233585 2.815853 2.172032 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726414 6.610153 5.692775 0.000000 20 C 3.590448 2.535615 1.466760 4.226117 0.000000 21 C 4.716927 3.032162 2.500745 3.716796 1.403202 22 C 5.971899 4.410160 3.771767 2.451249 2.424116 23 C 6.314501 5.205639 4.263852 1.428932 2.797185 24 C 5.532191 4.942877 3.760028 2.451194 2.424733 25 C 4.148585 3.760435 2.481918 3.717146 1.402993 26 C 3.850545 6.217395 5.715597 10.202030 6.705087 27 C 4.868776 7.214293 6.515893 10.419004 7.308428 28 C 6.129094 8.515551 7.875195 11.751054 8.693011 29 C 6.577134 8.977061 8.523961 12.809239 9.494924 30 C 5.864792 8.201906 7.933823 12.641617 9.044844 31 C 4.514013 6.830176 6.574583 11.406405 7.713088 32 H 6.758734 7.926911 7.031345 8.801019 7.105770 33 H 5.676862 7.564036 7.156358 11.193170 8.008742 34 H 2.412583 4.131549 3.108344 7.020820 3.706415 35 H 2.121051 4.272452 4.332268 9.781109 5.694181 36 H 3.491443 1.081058 2.215521 6.611643 2.942262 37 H 4.824475 2.746886 2.727972 4.584403 2.163214 38 H 6.862374 5.077629 4.648240 2.673125 3.409001 39 H 6.175217 5.882380 4.631248 2.673439 3.409764 40 H 3.766964 4.026876 2.681386 4.593311 2.152999 41 H 4.889195 7.110243 6.236238 9.646780 6.839685 42 H 7.644927 10.048579 9.603925 13.824358 10.567538 43 H 6.510092 8.765730 8.639057 13.542075 9.826073 44 H 3.359269 5.080048 4.953175 9.799765 6.063410 45 H 2.559122 3.872549 3.486213 8.044693 4.415630 46 H 2.756283 4.797756 4.168790 8.517899 5.050189 47 H 2.702931 4.532670 4.420977 9.432966 5.596820 48 H 3.435155 5.726841 5.396879 10.189243 6.502772 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411227 1.403059 0.000000 24 C 2.793545 2.431378 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967969 8.999634 8.949172 7.849391 6.649535 27 C 8.626940 9.520537 9.268551 8.057358 6.989111 28 C 10.013237 10.904838 10.627422 9.395441 8.354291 29 C 10.780179 11.772918 11.622207 10.444006 9.319464 30 C 10.267454 11.363556 11.376839 10.291312 9.073645 31 C 8.911892 10.034645 10.110747 9.076583 7.823976 32 H 7.865430 8.297474 8.021044 7.270905 6.783151 33 H 9.012753 9.970619 10.030416 9.139895 8.091206 34 H 5.029797 5.920520 5.767945 4.661181 3.470794 35 H 6.797955 8.064100 8.383657 7.524503 6.151330 36 H 2.940047 4.261538 5.278859 5.290426 4.290533 37 H 1.085433 2.135516 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413320 3.878109 39 H 3.878755 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144950 1.084695 41 H 8.174245 8.951511 8.567812 7.305560 6.341038 42 H 11.858745 12.839022 12.658807 11.460794 10.359807 43 H 11.003311 12.152292 12.248381 11.207904 9.956667 44 H 7.008971 8.164311 8.484994 7.726786 6.498044 45 H 5.334370 6.431904 6.740066 6.042512 4.861870 46 H 6.414693 7.393625 7.255636 6.089186 4.861864 47 H 6.811108 7.960427 8.092333 7.110059 5.798239 48 H 7.818068 8.910432 8.888888 7.764416 6.488259 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789203 2.385327 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507261 5.412168 6.187470 6.972773 7.047314 33 H 3.029421 3.508819 3.876265 3.858915 3.416966 34 H 3.192587 3.612349 4.998958 5.878807 5.632095 35 H 2.761868 4.048084 5.009127 5.062326 4.101984 36 H 7.271814 8.289961 9.586954 10.019029 9.199574 37 H 8.272350 9.073369 10.446754 11.099618 10.461934 38 H 9.975249 10.539577 11.924868 12.764227 12.310570 39 H 8.075261 8.096829 9.378982 10.520027 10.510163 40 H 5.840305 6.067392 7.410415 8.422139 8.265144 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413271 3.873590 3.383488 2.165421 1.084906 44 H 2.739431 3.977596 4.907965 4.960372 4.030947 45 H 3.453173 4.465094 5.683940 6.108617 5.413810 46 H 3.330034 3.685496 4.786085 5.491238 5.257726 47 H 4.009207 4.748961 5.679616 6.002469 5.433547 48 H 2.665091 3.207631 3.966949 4.283537 3.885936 31 32 33 34 35 31 C 0.000000 32 H 6.363692 0.000000 33 H 2.966031 4.162851 0.000000 34 H 4.428286 4.985639 4.936331 0.000000 35 H 2.822195 7.099958 4.713773 3.478328 0.000000 36 H 7.829354 8.732012 8.488213 5.171440 5.219359 37 H 9.082481 8.325786 9.186833 5.558675 6.815438 38 H 10.966868 9.046365 10.806814 6.942777 8.936762 39 H 9.374295 7.324037 9.421203 4.961542 8.060671 40 H 7.073783 6.435862 7.515868 2.703062 5.604246 41 H 3.371248 5.057562 4.094101 3.176229 4.531430 42 H 3.392062 7.729862 4.620963 6.934222 6.071512 43 H 2.137773 7.851758 3.940313 6.552803 4.572823 44 H 2.797359 5.163325 2.684238 3.641854 2.564906 45 H 4.096420 4.613602 3.793020 2.552826 3.055645 46 H 4.260104 7.310221 6.158678 2.615570 3.063796 47 H 4.433333 8.529887 6.745870 3.862378 2.517328 48 H 3.079619 7.764980 5.621541 3.717256 2.482363 36 37 38 39 40 36 H 0.000000 37 H 2.324857 0.000000 38 H 4.726966 2.462525 0.000000 39 H 6.304202 4.963924 4.307898 0.000000 40 H 4.757353 4.302271 4.962781 2.477742 0.000000 41 H 8.185447 8.731982 9.991565 7.243216 5.377455 42 H 11.087162 12.184141 13.834814 11.494582 9.442857 43 H 9.714937 11.114589 13.068603 11.478527 9.188246 44 H 5.965956 7.011558 8.965265 8.253420 6.074703 45 H 4.771306 5.428300 7.243952 6.627401 4.575239 46 H 5.813994 6.860851 8.424721 6.308638 3.967727 47 H 5.432696 7.011851 8.900476 7.515341 5.116989 48 H 6.732081 8.111635 9.907423 8.018030 5.634594 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523287 0.000000 44 H 4.465625 5.956987 4.509843 0.000000 45 H 4.539652 7.164244 6.067675 1.773165 0.000000 46 H 3.523847 6.455152 6.092755 4.758788 4.400553 47 H 4.916985 6.925715 6.014405 4.911370 4.844931 48 H 3.563093 5.188421 4.586176 4.420194 4.745674 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327059 0.0737500 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8660625549 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8116560608 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= 0.000024 0.000005 -0.000009 Rot= 1.000000 -0.000000 0.000001 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2785. Iteration 1 A*A^-1 deviation from orthogonality is 3.76D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2785. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2411 2068. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000182 -0.000002990 -0.000001924 2 9 -0.000000623 -0.000001563 -0.000000826 3 9 0.000001936 0.000002654 0.000001407 4 8 0.000000615 0.000000681 0.000000624 5 7 -0.000001945 0.000000296 0.000000846 6 7 -0.000002550 0.000001682 0.000001494 7 7 -0.000002797 0.000002175 0.000002209 8 7 0.000000691 -0.000000923 -0.000000624 9 7 0.000000210 0.000001952 0.000001313 10 6 -0.000002590 0.000002309 0.000001540 11 6 -0.000002202 0.000001292 0.000000983 12 6 -0.000001425 -0.000000212 0.000000092 13 6 0.000000062 -0.000000284 -0.000000029 14 6 0.000000746 -0.000001304 -0.000001004 15 6 0.000002307 -0.000001326 -0.000001289 16 6 0.000000297 -0.000001433 -0.000001067 17 6 -0.000000269 -0.000002600 -0.000001457 18 6 -0.000000112 -0.000001350 -0.000000984 19 6 -0.000000046 0.000001429 0.000000760 20 6 0.000000025 -0.000000686 -0.000000504 21 6 -0.000000661 -0.000001132 -0.000000367 22 6 -0.000000881 -0.000000277 -0.000000085 23 6 0.000000262 0.000000645 0.000000375 24 6 0.000000850 0.000001081 0.000000557 25 6 0.000000813 0.000000439 0.000000124 26 6 0.000000506 0.000000182 -0.000000016 27 6 0.000001057 0.000001280 0.000000645 28 6 0.000001783 0.000001545 0.000000482 29 6 0.000001016 0.000000845 0.000000467 30 6 0.000000364 -0.000000190 -0.000000253 31 6 0.000000370 -0.000000575 -0.000000457 32 1 -0.000003067 0.000003014 0.000002504 33 1 -0.000002356 0.000000666 0.000000794 34 1 0.000000447 0.000000618 0.000000003 35 1 0.000000380 -0.000001989 -0.000001308 36 1 -0.000000758 -0.000003126 -0.000001924 37 1 -0.000001293 -0.000001907 -0.000000974 38 1 -0.000001245 -0.000000687 -0.000000217 39 1 0.000001380 0.000001948 0.000000959 40 1 0.000001342 0.000000696 0.000000226 41 1 0.000001474 0.000001838 0.000000910 42 1 0.000001384 0.000001143 0.000000453 43 1 0.000000186 -0.000000818 -0.000000553 44 1 -0.000001795 -0.000001018 -0.000000258 45 1 -0.000001719 -0.000000751 -0.000000135 46 1 0.000002691 -0.000000425 -0.000000757 47 1 0.000002736 -0.000001887 -0.000001695 48 1 0.000002586 -0.000000958 -0.000001061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003126 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 0.000000300 RMS 0.000000065 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= -6.37D-12 DEPred=-2.63D-11 R= 2.42D-01 Trust test= 2.42D-01 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-5.73416293D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.39759568D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002982 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 -0.00000 0.00000 -0.00000 -0.00000 3.27922 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R4 2.54429 -0.00000 0.00000 -0.00000 -0.00000 2.54428 R5 2.65515 -0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.84976 -0.00000 0.00000 -0.00000 -0.00000 1.84976 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54119 0.00000 0.00000 0.00000 0.00000 2.54119 R9 2.72580 -0.00000 0.00000 0.00000 0.00000 2.72580 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49830 0.00000 0.00000 0.00000 0.00000 2.49830 R13 2.46475 0.00000 0.00000 0.00000 0.00000 2.46475 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 -0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06555 -0.00000 0.00000 0.00000 0.00000 2.06555 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 -0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70029 -0.00000 0.00000 -0.00000 -0.00000 2.70029 R33 2.65167 0.00000 0.00000 0.00000 0.00000 2.65167 R34 2.65127 0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65140 0.00000 0.00000 0.00000 0.00000 2.65140 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64971 0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 -0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 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 1.56443 0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85047 -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 0.000170 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.083946D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995442 7.984299 6.706312 2 9 0 -2.014304 10.796744 2.824212 3 9 0 2.463718 9.476343 0.054262 4 8 0 1.049213 8.394201 4.507364 5 7 0 1.083042 11.160031 5.095516 6 7 0 2.108684 10.875573 5.924575 7 7 0 2.700887 12.490022 4.453944 8 7 0 -0.529429 7.361504 6.476603 9 7 0 3.814990 4.264241 11.912594 10 6 0 3.051105 11.699975 5.501696 11 6 0 1.454096 12.114978 4.224473 12 6 0 -0.144469 10.404113 5.144603 13 6 0 -0.084092 9.167666 4.204838 14 6 0 -1.387655 8.322023 4.372603 15 6 0 -1.376630 7.099758 3.447386 16 6 0 -1.519682 7.874243 5.800089 17 6 0 -2.201415 7.296719 8.061957 18 6 0 -0.888167 7.035723 7.764632 19 6 0 3.016091 4.736462 11.211060 20 6 0 0.111764 6.450628 8.664181 21 6 0 -0.089866 6.417285 10.052421 22 6 0 0.857260 5.852832 10.892008 23 6 0 2.034532 5.316027 10.349378 24 6 0 2.251866 5.351061 8.964600 25 6 0 1.295161 5.914822 8.134203 26 6 0 0.062853 9.644522 2.768855 27 6 0 1.203639 9.323505 2.033379 28 6 0 1.350556 9.800485 0.738758 29 6 0 0.394164 10.599679 0.128419 30 6 0 -0.749354 10.926287 0.851616 31 6 0 -0.894021 10.448224 2.145028 32 1 0 4.024359 11.736119 5.972305 33 1 0 0.792830 12.501719 3.462244 34 1 0 0.850014 7.941972 5.352323 35 1 0 -2.242500 8.956748 4.125403 36 1 0 -2.739548 7.104410 8.979626 37 1 0 -0.985696 6.851829 10.484652 38 1 0 0.697470 5.832378 11.965091 39 1 0 3.163841 4.934689 8.549076 40 1 0 1.454581 5.937089 7.061519 41 1 0 1.972598 8.706124 2.481030 42 1 0 0.543370 10.955648 -0.885238 43 1 0 -1.529832 11.547840 0.425532 44 1 0 -0.974921 11.057100 4.874114 45 1 0 -0.276434 10.078956 6.177749 46 1 0 -0.498373 6.482907 3.651087 47 1 0 -2.273732 6.494762 3.601390 48 1 0 -1.346478 7.412752 2.400483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893177 0.000000 3 F 8.733751 5.428514 0.000000 4 O 4.621972 4.241504 4.796038 0.000000 5 N 5.414237 3.858025 5.491386 2.827876 0.000000 6 N 5.917997 5.159215 6.045202 3.047650 1.349147 7 N 7.604135 5.268420 5.338138 4.416632 2.190415 8 N 2.553793 5.229310 7.394453 2.726990 4.351582 9 N 9.344848 12.619546 13.023517 8.918717 10.074125 10 C 7.198477 5.800268 5.913045 3.990540 2.080815 11 C 6.558995 3.965888 5.037101 3.753417 1.344738 12 C 4.052467 3.005771 5.794391 2.422952 1.442429 13 C 4.016676 2.878497 4.879949 1.405044 2.474879 14 C 2.853986 2.985707 5.900305 2.441658 3.831609 15 C 3.744805 3.802982 5.648869 2.946837 5.025150 16 C 1.735287 4.200180 7.172777 2.922450 4.250529 17 C 1.714940 6.302314 9.520368 4.940261 5.874743 18 C 2.541740 6.310405 8.754517 4.026003 5.293369 19 C 8.184113 11.505264 12.134485 7.885885 9.077377 20 C 3.979966 7.583807 9.424295 4.683525 5.988090 21 C 4.700463 8.667764 10.762983 5.996111 6.959903 22 C 6.075073 9.888250 11.539813 6.874524 7.862357 23 C 6.759604 10.151820 11.112239 6.676461 7.915856 24 C 6.290313 9.249866 9.821250 5.529378 7.076728 25 C 4.973015 7.936102 8.907043 4.400201 6.065544 26 C 5.254815 2.375976 3.627872 2.357674 2.958193 27 C 6.423555 3.626432 2.351183 2.647274 3.572682 28 C 7.602495 4.082149 1.346377 4.033712 4.571791 29 C 7.848459 3.620339 2.355936 4.946552 5.045850 30 C 6.926592 2.346917 3.614131 4.796957 4.628499 31 C 5.593945 1.355652 4.073115 3.684536 3.622269 32 H 7.993280 6.874472 6.524218 4.708073 3.122816 33 H 6.729195 3.345748 4.853772 4.246141 2.133525 34 H 4.077083 4.769212 5.746981 0.978850 3.236689 35 H 2.858963 2.265117 6.244410 3.361210 4.105460 36 H 2.451049 7.214459 10.600102 6.001616 6.793126 37 H 4.426897 8.677714 11.295113 6.499826 7.202990 38 H 6.776659 10.749619 12.580380 7.893310 8.701931 39 H 7.115663 9.692829 9.658088 5.724972 7.416986 40 H 4.911206 7.321488 7.914944 3.567272 5.593061 41 H 6.561666 4.514848 2.592999 2.248547 3.694388 42 H 8.887280 4.508544 2.599758 5.991414 6.008530 43 H 7.368517 2.559790 4.514131 5.766998 5.365282 44 H 4.108718 2.313050 6.128133 3.364916 2.072396 45 H 3.472747 3.844687 6.735627 2.717706 2.046490 46 H 4.221840 4.646607 5.538212 2.604089 5.144195 47 H 3.518540 4.379309 6.626868 3.933271 5.938440 48 H 4.646064 3.475189 4.927551 3.337893 5.216116 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428663 6.389663 0.000000 9 N 9.081716 11.159577 7.616891 0.000000 10 C 1.321598 1.358164 5.709028 9.847501 0.000000 11 C 2.203397 1.322046 5.621563 11.238999 2.086615 12 C 2.430500 3.595007 3.343634 9.958968 3.466765 13 C 3.268441 4.342375 2.936232 9.932568 4.233661 14 C 4.599306 5.839093 2.466974 10.019210 5.691045 15 C 5.704442 6.833319 3.156329 10.327285 6.707236 16 C 4.710469 6.397713 1.304290 8.879952 5.968028 17 C 5.996128 8.001295 2.305012 7.760184 7.316595 18 C 5.206858 7.320611 1.376171 6.856121 6.511066 19 C 8.152238 10.289589 6.471216 1.163350 9.004919 20 C 5.574340 7.804097 2.454857 5.389467 6.796814 21 C 6.461352 8.718336 3.724412 4.831536 7.647327 22 C 7.174217 9.428676 4.867731 3.509043 8.249697 23 C 7.105838 9.309478 5.075063 2.592283 8.080114 24 C 6.307336 8.456500 4.238822 3.509303 7.275933 25 C 5.491204 7.665092 2.858261 4.832204 6.594045 26 C 3.957206 4.230322 4.394356 11.253174 4.541250 27 C 4.285957 4.257666 5.157055 11.402377 4.592381 28 C 5.350071 4.781173 6.511976 12.711335 5.402361 29 C 6.050712 5.254002 7.185975 13.809656 6.094430 30 C 5.822874 5.227447 6.663071 13.695303 6.055190 31 C 4.846013 4.735336 5.331352 12.482860 5.328988 32 H 2.100625 2.150666 6.334710 9.547765 1.081667 33 H 3.230928 2.150416 6.103813 12.181868 3.146738 34 H 3.243106 4.991751 1.871847 8.084178 4.357718 35 H 5.084458 6.085149 3.317763 10.924887 6.118964 36 H 6.860056 8.892972 3.349007 7.722101 8.169876 37 H 6.823490 9.041546 4.066006 5.637484 8.039287 38 H 7.994571 10.235000 5.828122 3.490092 9.041226 39 H 6.579929 8.606247 4.881068 3.490952 7.420804 40 H 5.109708 7.161960 2.511451 5.648263 6.180032 41 H 4.072226 4.329051 4.902320 10.586743 4.387567 42 H 6.987858 5.959534 8.262292 14.807529 6.901860 43 H 6.627987 5.917330 7.425744 14.614052 6.839266 44 H 3.262674 3.967540 4.052637 10.891574 4.125049 45 H 2.527347 4.201093 2.745517 9.134501 3.762614 46 H 5.591155 6.853122 2.959128 9.580192 6.575816 47 H 6.617723 7.836889 3.472849 10.541531 7.685004 48 H 6.028971 6.810033 4.157517 11.270942 6.880155 11 12 13 14 15 11 C 0.000000 12 C 2.515771 0.000000 13 C 3.324613 1.554222 0.000000 14 C 4.741729 2.544915 1.562860 0.000000 15 C 5.811135 3.913761 2.553552 1.532997 0.000000 16 C 5.413848 2.953154 2.505731 1.501884 2.481028 17 C 7.162727 4.732640 4.781304 3.914689 4.691836 18 C 6.619497 4.331708 4.226565 3.661955 4.345263 19 C 10.280793 8.883316 8.850640 8.888965 9.227989 20 C 7.321046 5.299352 5.225552 4.916098 5.463665 21 C 8.295330 6.323327 6.462109 6.129650 6.763728 22 C 9.166609 7.399344 7.522799 7.323878 7.871943 23 C 9.169357 7.597786 7.555069 7.514600 7.902861 24 C 8.297940 6.772602 6.532878 6.569563 6.831074 25 C 7.331656 5.582470 5.284244 5.209774 5.523476 26 C 3.187088 2.502826 1.520208 2.534755 3.001389 27 C 3.557519 3.558767 2.529382 3.631768 3.688124 28 C 4.185427 4.691581 3.804259 4.784190 4.697673 29 C 4.494134 5.048809 4.347020 5.135727 5.138161 30 C 4.200517 4.366725 3.844402 4.425717 4.666243 31 C 3.551874 3.092123 2.557076 3.118733 3.625089 32 H 3.131246 4.454038 5.157543 6.595831 7.552597 33 H 1.080664 2.847597 3.526521 4.801367 5.821336 34 H 4.364738 2.663510 1.921354 2.472135 3.048942 35 H 4.863028 2.745063 2.170143 1.093044 2.158205 36 H 8.081084 5.685937 5.840126 4.953267 5.697652 37 H 8.534821 6.468579 6.753669 6.299221 7.052475 38 H 9.998035 8.254010 8.482718 8.257841 8.857733 39 H 8.554646 7.242234 6.880375 7.045074 7.164540 40 H 6.798172 5.117210 4.578730 4.582192 4.735981 41 H 3.863770 3.802599 2.722959 3.875161 3.838174 42 H 5.318139 6.093955 5.431341 6.189485 6.109494 43 H 4.863889 5.049452 4.694523 5.099557 5.379638 44 H 2.727867 1.090508 2.193507 2.811140 4.225811 45 H 3.309895 1.091115 2.181702 2.753212 4.188189 46 H 5.988416 4.210903 2.772400 2.166508 1.092399 47 H 6.772868 4.711506 3.507575 2.172276 1.092945 48 H 5.768975 4.233588 2.815855 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726416 6.610153 5.692775 0.000000 20 C 3.590448 2.535615 1.466761 4.226117 0.000000 21 C 4.716930 3.032159 2.500745 3.716796 1.403202 22 C 5.971901 4.410158 3.771767 2.451249 2.424116 23 C 6.314502 5.205639 4.263852 1.428932 2.797185 24 C 5.532192 4.942879 3.760029 2.451194 2.424734 25 C 4.148585 3.760438 2.481919 3.717146 1.402993 26 C 3.850544 6.217396 5.715598 10.202033 6.705089 27 C 4.868773 7.214292 6.515893 10.419010 7.308430 28 C 6.129090 8.515550 7.875195 11.751061 8.693013 29 C 6.577131 8.977059 8.523960 12.809243 9.494925 30 C 5.864791 8.201906 7.933823 12.641621 9.044845 31 C 4.514012 6.830177 6.574584 11.406408 7.713089 32 H 6.758708 7.926864 7.031291 8.800928 7.105702 33 H 5.676863 7.564053 7.156354 11.193134 8.008727 34 H 2.412579 4.131547 3.108342 7.020824 3.706416 35 H 2.121051 4.272452 4.332268 9.781110 5.694182 36 H 3.491442 1.081058 2.215522 6.611645 2.942264 37 H 4.824479 2.746880 2.727973 4.584402 2.163215 38 H 6.862377 5.077625 4.648240 2.673125 3.409001 39 H 6.175216 5.882384 4.631249 2.673440 3.409764 40 H 3.766963 4.026882 2.681387 4.593310 2.152999 41 H 4.889192 7.110242 6.236238 9.646787 6.839687 42 H 7.644923 10.048577 9.603924 13.824364 10.567539 43 H 6.510091 8.765731 8.639058 13.542078 9.826075 44 H 3.359282 5.080069 4.953190 9.799771 6.063421 45 H 2.559112 3.872549 3.486213 8.044699 4.415632 46 H 2.756284 4.797751 4.168789 8.517905 5.050190 47 H 2.702930 4.532661 4.420974 9.432969 5.596819 48 H 3.435156 5.726837 5.396878 10.189248 6.502773 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411227 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967981 8.999645 8.949174 7.849385 6.649527 27 C 8.626952 9.520550 9.268555 8.057351 6.989102 28 C 10.013250 10.904852 10.627427 9.395435 8.354283 29 C 10.780191 11.772929 11.622211 10.444000 9.319455 30 C 10.267465 11.363566 11.376842 10.291306 9.073637 31 C 8.911903 10.034654 10.110749 9.076577 7.823968 32 H 7.865379 8.297413 8.020958 7.270799 6.783054 33 H 9.012765 9.970619 10.030385 9.139837 8.091153 34 H 5.029807 5.920529 5.767948 4.661175 3.470785 35 H 6.797959 8.064103 8.383658 7.524502 6.151328 36 H 2.940042 4.261536 5.278861 5.290432 4.290540 37 H 1.085433 2.135515 3.390983 3.878746 3.406596 38 H 2.149492 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395891 2.144949 1.084694 41 H 8.174258 8.951525 8.567817 7.305553 6.341029 42 H 11.858757 12.839034 12.658811 11.460788 10.359799 43 H 11.003322 12.152302 12.248384 11.207898 9.956660 44 H 7.008999 8.164334 8.485001 7.726779 6.498036 45 H 5.334391 6.431923 6.740071 6.042502 4.861855 46 H 6.414691 7.393624 7.255641 6.089196 4.861874 47 H 6.811099 7.960421 8.092336 7.110071 5.798251 48 H 7.818067 8.910433 8.888893 7.764424 6.488266 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507304 5.412236 6.187561 6.972862 7.047384 33 H 3.029394 3.508770 3.876222 3.858896 3.416972 34 H 3.192586 3.612351 4.998960 5.878808 5.632094 35 H 2.761866 4.048080 5.009122 5.062321 4.101981 36 H 7.271815 8.289961 9.586953 10.019027 9.199574 37 H 8.272370 9.073389 10.446774 11.099637 10.461953 38 H 9.975266 10.539595 11.924887 12.764244 12.310586 39 H 8.075247 8.096815 9.378968 10.520013 10.510149 40 H 5.840286 6.067370 7.410395 8.422120 8.265127 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383489 2.165420 1.084906 44 H 2.739428 3.977594 4.907963 4.960368 4.030941 45 H 3.453173 4.465101 5.683948 6.108620 5.413808 46 H 3.330033 3.685488 4.786076 5.491231 5.257724 47 H 4.009206 4.748953 5.679606 6.002461 5.433544 48 H 2.665091 3.207623 3.966938 4.283528 3.885933 31 32 33 34 35 31 C 0.000000 32 H 6.363740 0.000000 33 H 2.966035 4.162851 0.000000 34 H 4.428285 4.985619 4.936291 0.000000 35 H 2.822195 7.099962 4.713791 3.478325 0.000000 36 H 7.829355 8.731961 8.488236 5.171440 5.219357 37 H 9.082500 8.325756 9.186873 5.558691 6.815445 38 H 10.966883 9.046315 10.806831 6.942791 8.936767 39 H 9.374282 7.323912 9.421120 4.961530 8.060668 40 H 7.073766 6.435751 7.515788 2.703037 5.604242 41 H 3.371248 5.057627 4.094041 3.176232 4.531426 42 H 3.392061 7.729962 4.620948 6.934223 6.071507 43 H 2.137773 7.851826 3.940337 6.552802 4.572822 44 H 2.797354 5.163321 2.684259 3.641854 2.564918 45 H 4.096415 4.613590 3.793029 2.552825 3.055632 46 H 4.260105 7.310225 6.158650 2.615573 3.063796 47 H 4.433334 8.529888 6.745865 3.862378 2.517328 48 H 3.079621 7.765005 5.621527 3.717258 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324844 0.000000 38 H 4.726961 2.462524 0.000000 39 H 6.304210 4.963924 4.307898 0.000000 40 H 4.757362 4.302272 4.962781 2.477741 0.000000 41 H 8.185447 8.732003 9.991585 7.243201 5.377432 42 H 11.087160 12.184161 13.834832 11.494568 9.442838 43 H 9.714937 11.114607 13.068618 11.478514 9.188230 44 H 5.965978 7.011602 8.965297 8.253400 6.074680 45 H 4.771307 5.428335 7.243979 6.627380 4.575208 46 H 5.813988 6.860846 8.424719 6.308652 3.967745 47 H 5.432685 7.011834 8.900465 7.515359 5.117012 48 H 6.732075 8.111632 9.907422 8.018040 5.634605 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465625 5.956982 4.509837 0.000000 45 H 4.539663 7.164248 6.067670 1.773165 0.000000 46 H 3.523836 6.455144 6.092755 4.758796 4.400551 47 H 4.916975 6.925706 6.014404 4.911381 4.844922 48 H 3.563083 5.188411 4.586175 4.420202 4.745669 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327056 0.0737501 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8659639023 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8115574661 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= -0.000026 -0.000004 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 113. 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 732. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 2836 2429. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000215 -0.000003052 -0.000001837 2 9 -0.000000423 -0.000001613 -0.000001023 3 9 0.000002259 0.000002609 0.000001206 4 8 0.000000643 0.000000842 0.000000105 5 7 -0.000002179 0.000001105 0.000000694 6 7 -0.000001896 0.000001142 0.000001256 7 7 -0.000002957 0.000002088 0.000001636 8 7 0.000000273 -0.000000890 -0.000000647 9 7 0.000000061 0.000001989 0.000001168 10 6 -0.000002813 0.000002349 0.000002248 11 6 -0.000002437 0.000001065 0.000001245 12 6 -0.000001469 -0.000000523 -0.000000032 13 6 0.000000208 -0.000000069 -0.000000197 14 6 0.000000762 -0.000001302 -0.000000926 15 6 0.000002286 -0.000000989 -0.000001007 16 6 0.000000343 -0.000001759 -0.000001161 17 6 -0.000000451 -0.000002492 -0.000001677 18 6 0.000000099 -0.000001422 -0.000000752 19 6 0.000000233 0.000001380 0.000000965 20 6 0.000000029 -0.000000661 -0.000000373 21 6 -0.000000721 -0.000000996 -0.000000708 22 6 -0.000000471 -0.000000475 -0.000000164 23 6 -0.000000093 0.000000753 0.000000493 24 6 0.000000748 0.000001103 0.000000549 25 6 0.000000743 0.000000374 0.000000122 26 6 0.000000509 0.000000177 0.000000080 27 6 0.000001304 0.000001229 0.000000525 28 6 0.000001180 0.000001623 0.000000961 29 6 0.000001215 0.000000864 0.000000261 30 6 0.000000548 -0.000000251 -0.000000214 31 6 -0.000000037 -0.000000477 -0.000000309 32 1 -0.000002949 0.000003075 0.000002474 33 1 -0.000002244 0.000000698 0.000000926 34 1 0.000000635 0.000000305 0.000000366 35 1 0.000000330 -0.000001981 -0.000001339 36 1 -0.000000634 -0.000003160 -0.000001841 37 1 -0.000001299 -0.000001860 -0.000000963 38 1 -0.000001221 -0.000000670 -0.000000212 39 1 0.000001373 0.000001914 0.000001002 40 1 0.000001316 0.000000715 0.000000196 41 1 0.000001440 0.000001842 0.000000927 42 1 0.000001348 0.000001139 0.000000516 43 1 0.000000125 -0.000000817 -0.000000540 44 1 -0.000001858 -0.000001023 -0.000000376 45 1 -0.000001696 -0.000000529 -0.000000034 46 1 0.000002730 -0.000000440 -0.000000762 47 1 0.000002719 -0.000001968 -0.000001737 48 1 0.000002606 -0.000000962 -0.000001094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003160 RMS 0.000001348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000284 RMS 0.000000063 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= -2.91D-11 DEPred=-2.08D-11 R= 1.40D+00 Trust test= 1.40D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-5.77114871D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.39759516D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003090 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 0.00000 0.00000 0.00000 0.00000 3.27922 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R4 2.54428 0.00000 0.00000 0.00000 0.00000 2.54429 R5 2.65515 0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.84976 0.00000 0.00000 0.00000 0.00000 1.84976 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54119 -0.00000 0.00000 -0.00000 -0.00000 2.54119 R9 2.72580 0.00000 0.00000 0.00000 0.00000 2.72580 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49830 -0.00000 0.00000 -0.00000 -0.00000 2.49830 R13 2.46475 -0.00000 0.00000 -0.00000 -0.00000 2.46475 R14 2.60059 0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06555 0.00000 0.00000 -0.00000 -0.00000 2.06555 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70029 0.00000 0.00000 0.00000 0.00000 2.70029 R33 2.65167 -0.00000 0.00000 -0.00000 -0.00000 2.65167 R34 2.65127 -0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65140 -0.00000 0.00000 -0.00000 -0.00000 2.65140 R38 2.05055 -0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64971 -0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 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 1.56443 0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85047 0.00000 0.00000 0.00000 0.00000 1.85047 A3 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11243 0.00000 0.00000 0.00000 0.00000 2.11244 A5 2.25108 -0.00000 0.00000 -0.00000 -0.00000 2.25108 A6 1.78642 -0.00000 0.00000 -0.00000 -0.00000 1.78642 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96125 0.00000 0.00000 0.00000 0.00000 1.96125 A9 2.01067 -0.00000 0.00000 0.00000 0.00000 2.01067 A10 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15103 -0.00000 0.00000 -0.00000 -0.00000 2.15103 A12 1.92756 0.00000 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 1.94258 -0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90267 -0.00000 0.00000 -0.00000 -0.00000 1.90267 A17 1.86640 -0.00000 0.00000 0.00000 0.00000 1.86640 A18 1.93475 0.00000 0.00000 -0.00000 -0.00000 1.93474 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89779 -0.00000 0.00000 -0.00000 -0.00000 1.89779 A21 1.91674 0.00000 0.00000 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0.00100 0.00000 0.00000 -0.00000 -0.00000 0.00100 D104 3.13693 -0.00000 0.00000 -0.00000 -0.00000 3.13693 D105 -0.02773 -0.00000 0.00000 -0.00000 -0.00000 -0.02773 D106 3.10241 -0.00000 0.00000 -0.00000 -0.00000 3.10240 D107 -3.13141 -0.00000 0.00000 0.00000 0.00000 -3.13141 D108 -0.00128 -0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.13922 -0.00000 0.00000 -0.00000 -0.00000 3.13922 D110 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D111 0.00334 -0.00000 0.00000 -0.00000 -0.00000 0.00334 D112 -3.13584 0.00000 0.00000 0.00000 0.00000 -3.13584 D113 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D114 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D115 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 D116 3.14016 -0.00000 0.00000 0.00000 0.00000 3.14016 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D120 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13079 -0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000175 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.164410D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995441 7.984302 6.706317 2 9 0 -2.014302 10.796732 2.824210 3 9 0 2.463747 9.476365 0.054287 4 8 0 1.049216 8.394193 4.507370 5 7 0 1.083031 11.160041 5.095506 6 7 0 2.108705 10.875576 5.924524 7 7 0 2.700841 12.490066 4.453910 8 7 0 -0.529432 7.361493 6.476605 9 7 0 3.814982 4.264219 11.912592 10 6 0 3.051101 11.700001 5.501634 11 6 0 1.454046 12.115011 4.224471 12 6 0 -0.144468 10.404106 5.144609 13 6 0 -0.084088 9.167659 4.204844 14 6 0 -1.387652 8.322017 4.372606 15 6 0 -1.376624 7.099753 3.447388 16 6 0 -1.519683 7.874235 5.800091 17 6 0 -2.201415 7.296722 8.061962 18 6 0 -0.888169 7.035719 7.764636 19 6 0 3.016083 4.736444 11.211060 20 6 0 0.111760 6.450621 8.664184 21 6 0 -0.089854 6.417309 10.052427 22 6 0 0.857271 5.852852 10.892014 23 6 0 2.034524 5.316012 10.349380 24 6 0 2.251842 5.351016 8.964598 25 6 0 1.295139 5.914781 8.134202 26 6 0 0.062861 9.644519 2.768863 27 6 0 1.203655 9.323511 2.033394 28 6 0 1.350578 9.800497 0.738776 29 6 0 0.394187 10.599688 0.128433 30 6 0 -0.749338 10.926287 0.851623 31 6 0 -0.894013 10.448219 2.145032 32 1 0 4.024370 11.736146 5.972213 33 1 0 0.792752 12.501762 3.462272 34 1 0 0.850017 7.941961 5.352328 35 1 0 -2.242497 8.956742 4.125404 36 1 0 -2.739546 7.104417 8.979633 37 1 0 -0.985670 6.851882 10.484660 38 1 0 0.697494 5.832423 11.965098 39 1 0 3.163804 4.934616 8.549072 40 1 0 1.454547 5.937024 7.061515 41 1 0 1.972613 8.706133 2.481048 42 1 0 0.543398 10.955663 -0.885221 43 1 0 -1.529816 11.547838 0.425536 44 1 0 -0.974931 11.057083 4.874127 45 1 0 -0.276419 10.078950 6.177758 46 1 0 -0.498368 6.482902 3.651091 47 1 0 -2.273726 6.494757 3.601388 48 1 0 -1.346468 7.412748 2.400486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893174 0.000000 3 F 8.733756 5.428514 0.000000 4 O 4.621973 4.241505 4.796034 0.000000 5 N 5.414238 3.858011 5.491360 2.827891 0.000000 6 N 5.918021 5.159201 6.045125 3.047640 1.349147 7 N 7.604135 5.268384 5.338098 4.416661 2.190415 8 N 2.553793 5.229311 7.394456 2.726992 4.351602 9 N 9.344848 12.619547 13.023506 8.918714 10.074154 10 C 7.198496 5.800241 5.912963 3.990548 2.080816 11 C 6.558983 3.965858 5.037101 3.753453 1.344738 12 C 4.052460 3.005776 5.794383 2.422954 1.442429 13 C 4.016675 2.878499 4.879948 1.405044 2.474880 14 C 2.853987 2.985705 5.900312 2.441659 3.831611 15 C 3.744811 3.802977 5.648882 2.946834 5.025150 16 C 1.735287 4.200180 7.172782 2.922452 4.250539 17 C 1.714940 6.302312 9.520370 4.940261 5.874750 18 C 2.541740 6.310405 8.754518 4.026003 5.293385 19 C 8.184113 11.505264 12.134476 7.885883 9.077405 20 C 3.979965 7.583807 9.424293 4.683525 5.988111 21 C 4.700464 8.667755 10.762969 5.996100 6.959902 22 C 6.075074 9.888243 11.539798 6.874514 7.862361 23 C 6.759603 10.151821 11.112232 6.676460 7.915883 24 C 6.290311 9.249875 9.821255 5.529387 7.076777 25 C 4.973012 7.936112 8.907051 4.400213 6.065593 26 C 5.254814 2.375976 3.627872 2.357672 2.958179 27 C 6.423558 3.626433 2.351183 2.647270 3.572664 28 C 7.602499 4.082148 1.346378 4.033709 4.571765 29 C 7.848463 3.620339 2.355936 4.946550 5.045821 30 C 6.926594 2.346916 3.614131 4.796956 4.628473 31 C 5.593944 1.355652 4.073115 3.684535 3.622249 32 H 7.993309 6.874444 6.524109 4.708074 3.122817 33 H 6.729166 3.345713 4.853825 4.246190 2.133525 34 H 4.077086 4.769216 5.746978 0.978850 3.236710 35 H 2.858964 2.265115 6.244417 3.361210 4.105455 36 H 2.451050 7.214458 10.600104 6.001615 6.793131 37 H 4.426899 8.677697 11.295091 6.499807 7.202968 38 H 6.776661 10.749607 12.580357 7.893294 8.701923 39 H 7.115661 9.692844 9.658102 5.724990 7.417052 40 H 4.911202 7.321505 7.914965 3.567300 5.593132 41 H 6.561668 4.514848 2.592999 2.248543 3.694376 42 H 8.887284 4.508543 2.599758 5.991412 6.008500 43 H 7.368517 2.559789 4.514131 5.766996 5.365256 44 H 4.108694 2.313058 6.128135 3.364917 2.072394 45 H 3.472753 3.844702 6.735615 2.717703 2.046492 46 H 4.221846 4.646603 5.538226 2.604085 5.144200 47 H 3.518550 4.379304 6.626882 3.933269 5.938442 48 H 4.646070 3.475182 4.927566 3.337888 5.216111 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428695 6.389696 0.000000 9 N 9.081761 11.159650 7.616889 0.000000 10 C 1.321598 1.358164 5.709066 9.847575 0.000000 11 C 2.203397 1.322046 5.621586 11.239046 2.086615 12 C 2.430502 3.595007 3.343636 9.958968 3.466766 13 C 3.268428 4.342378 2.936233 9.932565 4.233654 14 C 4.599307 5.839094 2.466973 10.019207 5.691046 15 C 5.704433 6.833321 3.156326 10.327279 6.707231 16 C 4.710491 6.397727 1.304289 8.879951 5.968050 17 C 5.996164 8.001311 2.305012 7.760184 7.316630 18 C 5.206896 7.320642 1.376171 6.856120 6.511110 19 C 8.152284 10.289659 6.471215 1.163350 9.004992 20 C 5.574384 7.804142 2.454857 5.389467 6.796870 21 C 6.461377 8.718356 3.724408 4.831537 7.647362 22 C 7.174245 9.428708 4.867729 3.509043 8.249741 23 C 7.105885 9.309542 5.075062 2.592283 8.080184 24 C 6.307401 8.456591 4.238823 3.509302 7.276025 25 C 5.491271 7.665176 2.858263 4.832204 6.594133 26 C 3.957168 4.230302 4.394356 11.253169 4.541214 27 C 4.285898 4.257644 5.157056 11.402369 4.592326 28 C 5.350003 4.781131 6.511978 12.711326 5.402287 29 C 6.050650 5.253944 7.185977 13.809649 6.094356 30 C 5.822827 5.227391 6.663073 13.695299 6.055128 31 C 4.845979 4.735296 5.331353 12.482857 5.328945 32 H 2.100625 2.150666 6.334754 9.547861 1.081667 33 H 3.230929 2.150416 6.103829 12.181909 3.146738 34 H 3.243116 4.991789 1.871850 8.084174 4.357743 35 H 5.084458 6.085136 3.317763 10.924885 6.118959 36 H 6.860093 8.892986 3.349006 7.722099 8.169912 37 H 6.823497 9.041539 4.066001 5.637485 8.039298 38 H 7.994589 10.235016 5.828118 3.490094 9.041256 39 H 6.580007 8.606364 4.881070 3.490950 7.420917 40 H 5.109791 7.162067 2.511455 5.648263 6.180138 41 H 4.072166 4.329047 4.902322 10.586734 4.387519 42 H 6.987792 5.959469 8.262294 14.807522 6.901778 43 H 6.627944 5.917267 7.425744 14.614049 6.839205 44 H 3.262681 3.967533 4.052627 10.891568 4.125050 45 H 2.527361 4.201095 2.745523 9.134494 3.762623 46 H 5.591146 6.853136 2.959124 9.580185 6.575816 47 H 6.617722 7.836890 3.472847 10.541526 7.685004 48 H 6.028951 6.810023 4.157514 11.270935 6.880136 11 12 13 14 15 11 C 0.000000 12 C 2.515769 0.000000 13 C 3.324624 1.554222 0.000000 14 C 4.741729 2.544915 1.562861 0.000000 15 C 5.811141 3.913760 2.553551 1.532996 0.000000 16 C 5.413855 2.953154 2.505732 1.501884 2.481028 17 C 7.162726 4.732634 4.781301 3.914689 4.691841 18 C 6.619513 4.331705 4.226563 3.661955 4.345264 19 C 10.280838 8.883315 8.850637 8.888963 9.227984 20 C 7.321073 5.299350 5.225549 4.916097 5.463664 21 C 8.295330 6.323307 6.462096 6.129646 6.763730 22 C 9.166619 7.399328 7.522788 7.323874 7.871944 23 C 9.169397 7.597785 7.555066 7.514598 7.902857 24 C 8.298007 6.772617 6.532886 6.569563 6.831065 25 C 7.331719 5.582488 5.284254 5.209775 5.523468 26 C 3.187087 2.502824 1.520208 2.534757 3.001391 27 C 3.557526 3.558761 2.529381 3.631773 3.688132 28 C 4.185421 4.691574 3.804258 4.784195 4.697683 29 C 4.494111 5.048804 4.347020 5.135732 5.138169 30 C 4.200485 4.366724 3.844402 4.425719 4.666246 31 C 3.551851 3.092124 2.557076 3.118734 3.625089 32 H 3.131246 4.454039 5.157533 6.595832 7.552590 33 H 1.080664 2.847595 3.526543 4.801368 5.821349 34 H 4.364775 2.663514 1.921356 2.472137 3.048941 35 H 4.863014 2.745063 2.170144 1.093044 2.158205 36 H 8.081079 5.685929 5.840123 4.953268 5.697658 37 H 8.534794 6.468544 6.753648 6.299213 7.052480 38 H 9.998029 8.253984 8.482701 8.257836 8.857735 39 H 8.554737 7.242261 6.880390 7.045076 7.164529 40 H 6.798260 5.117245 4.578752 4.582196 4.735967 41 H 3.863792 3.802591 2.722958 3.875167 3.838184 42 H 5.318113 6.093950 5.431341 6.189491 6.109503 43 H 4.863849 5.049452 4.694523 5.099558 5.379639 44 H 2.727855 1.090508 2.193504 2.811129 4.225801 45 H 3.309891 1.091115 2.181703 2.753221 4.188196 46 H 5.988434 4.210901 2.772398 2.166508 1.092399 47 H 6.772871 4.711506 3.507575 2.172276 1.092945 48 H 5.768976 4.233585 2.815853 2.172032 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726414 6.610153 5.692775 0.000000 20 C 3.590448 2.535615 1.466760 4.226117 0.000000 21 C 4.716927 3.032163 2.500745 3.716796 1.403202 22 C 5.971899 4.410161 3.771767 2.451249 2.424116 23 C 6.314501 5.205639 4.263852 1.428932 2.797185 24 C 5.532191 4.942877 3.760028 2.451194 2.424733 25 C 4.148585 3.760435 2.481918 3.717146 1.402993 26 C 3.850545 6.217395 5.715597 10.202029 6.705087 27 C 4.868776 7.214292 6.515893 10.419003 7.308428 28 C 6.129094 8.515550 7.875195 11.751053 8.693010 29 C 6.577134 8.977061 8.523961 12.809238 9.494924 30 C 5.864793 8.201906 7.933823 12.641617 9.044844 31 C 4.514013 6.830176 6.574583 11.406405 7.713088 32 H 6.758735 7.926913 7.031347 8.801022 7.105773 33 H 5.676861 7.564035 7.156358 11.193171 8.008742 34 H 2.412583 4.131549 3.108343 7.020820 3.706415 35 H 2.121051 4.272452 4.332268 9.781109 5.694181 36 H 3.491443 1.081058 2.215521 6.611643 2.942262 37 H 4.824475 2.746886 2.727972 4.584403 2.163214 38 H 6.862374 5.077629 4.648240 2.673125 3.409001 39 H 6.175217 5.882380 4.631248 2.673439 3.409764 40 H 3.766964 4.026876 2.681386 4.593311 2.152999 41 H 4.889195 7.110243 6.236237 9.646779 6.839684 42 H 7.644927 10.048579 9.603925 13.824358 10.567538 43 H 6.510092 8.765731 8.639057 13.542075 9.826073 44 H 3.359268 5.080046 4.953174 9.799764 6.063409 45 H 2.559122 3.872549 3.486213 8.044692 4.415629 46 H 2.756283 4.797756 4.168790 8.517899 5.050188 47 H 2.702931 4.532670 4.420978 9.432966 5.596820 48 H 3.435155 5.726841 5.396879 10.189243 6.502772 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411227 1.403059 0.000000 24 C 2.793545 2.431378 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967968 8.999634 8.949171 7.849392 6.649536 27 C 8.626939 9.520536 9.268550 8.057358 6.989111 28 C 10.013236 10.904837 10.627421 9.395441 8.354291 29 C 10.780178 11.772917 11.622207 10.444006 9.319464 30 C 10.267454 11.363555 11.376839 10.291312 9.073646 31 C 8.911891 10.034644 10.110747 9.076584 7.823977 32 H 7.865432 8.297476 8.021047 7.270909 6.783155 33 H 9.012752 9.970618 10.030416 9.139897 8.091208 34 H 5.029797 5.920519 5.767945 4.661181 3.470795 35 H 6.797955 8.064100 8.383657 7.524503 6.151330 36 H 2.940047 4.261539 5.278859 5.290426 4.290533 37 H 1.085433 2.135516 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878755 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144950 1.084695 41 H 8.174243 8.951510 8.567811 7.305559 6.341038 42 H 11.858744 12.839021 12.658806 11.460794 10.359807 43 H 11.003311 12.152292 12.248381 11.207905 9.956668 44 H 7.008969 8.164309 8.484993 7.726786 6.498044 45 H 5.334369 6.431903 6.740065 6.042512 4.861870 46 H 6.414693 7.393625 7.255636 6.089185 4.861863 47 H 6.811108 7.960428 8.092333 7.110059 5.798239 48 H 7.818068 8.910432 8.888888 7.764416 6.488258 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789203 2.385327 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507259 5.412166 6.187468 6.972770 7.047312 33 H 3.029421 3.508819 3.876265 3.858914 3.416965 34 H 3.192587 3.612349 4.998957 5.878807 5.632094 35 H 2.761868 4.048084 5.009127 5.062327 4.101984 36 H 7.271813 8.289961 9.586954 10.019029 9.199575 37 H 8.272349 9.073367 10.446752 11.099617 10.461933 38 H 9.975248 10.539576 11.924866 12.764226 12.310569 39 H 8.075262 8.096829 9.378982 10.520027 10.510163 40 H 5.840306 6.067392 7.410415 8.422139 8.265145 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413271 3.873590 3.383488 2.165421 1.084906 44 H 2.739431 3.977596 4.907965 4.960373 4.030948 45 H 3.453173 4.465093 5.683940 6.108617 5.413810 46 H 3.330034 3.685496 4.786085 5.491239 5.257726 47 H 4.009207 4.748961 5.679617 6.002469 5.433547 48 H 2.665092 3.207631 3.966949 4.283537 3.885936 31 32 33 34 35 31 C 0.000000 32 H 6.363690 0.000000 33 H 2.966030 4.162851 0.000000 34 H 4.428286 4.985641 4.936332 0.000000 35 H 2.822196 7.099958 4.713772 3.478328 0.000000 36 H 7.829354 8.732013 8.488212 5.171440 5.219359 37 H 9.082480 8.325786 9.186831 5.558674 6.815437 38 H 10.966867 9.046366 10.806813 6.942777 8.936762 39 H 9.374296 7.324042 9.421206 4.961542 8.060671 40 H 7.073784 6.435867 7.515870 2.703063 5.604246 41 H 3.371248 5.057560 4.094102 3.176228 4.531430 42 H 3.392062 7.729859 4.620962 6.934222 6.071512 43 H 2.137773 7.851755 3.940312 6.552803 4.572823 44 H 2.797360 5.163325 2.684238 3.641853 2.564906 45 H 4.096420 4.613602 3.793020 2.552825 3.055646 46 H 4.260104 7.310221 6.158678 2.615569 3.063796 47 H 4.433334 8.529888 6.745869 3.862378 2.517328 48 H 3.079620 7.764980 5.621540 3.717255 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324858 0.000000 38 H 4.726967 2.462525 0.000000 39 H 6.304202 4.963924 4.307898 0.000000 40 H 4.757352 4.302271 4.962781 2.477742 0.000000 41 H 8.185447 8.731980 9.991563 7.243216 5.377456 42 H 11.087162 12.184140 13.834813 11.494582 9.442857 43 H 9.714937 11.114588 13.068602 11.478528 9.188246 44 H 5.965955 7.011556 8.965263 8.253420 6.074704 45 H 4.771305 5.428298 7.243950 6.627401 4.575240 46 H 5.813994 6.860851 8.424721 6.308637 3.967726 47 H 5.432697 7.011851 8.900476 7.515340 5.116988 48 H 6.732081 8.111635 9.907423 8.018030 5.634593 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523287 0.000000 44 H 4.465625 5.956988 4.509845 0.000000 45 H 4.539651 7.164244 6.067675 1.773165 0.000000 46 H 3.523847 6.455153 6.092755 4.758788 4.400553 47 H 4.916985 6.925716 6.014405 4.911370 4.844932 48 H 3.563093 5.188421 4.586176 4.420195 4.745674 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327059 0.0737500 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8660745244 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8116680274 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= 0.000026 0.000004 -0.000009 Rot= 1.000000 -0.000000 0.000001 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2387. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2299 216. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2387. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 3027 2457. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000199 -0.000002979 -0.000001919 2 9 -0.000000577 -0.000001576 -0.000000808 3 9 0.000001961 0.000002650 0.000001390 4 8 0.000000613 0.000000641 0.000000659 5 7 -0.000001932 0.000000279 0.000000888 6 7 -0.000002574 0.000001712 0.000001432 7 7 -0.000002721 0.000002210 0.000002143 8 7 0.000000634 -0.000000890 -0.000000644 9 7 0.000000198 0.000001956 0.000001301 10 6 -0.000002626 0.000002278 0.000001603 11 6 -0.000002260 0.000001253 0.000001053 12 6 -0.000001403 -0.000000207 0.000000078 13 6 0.000000047 -0.000000275 -0.000000054 14 6 0.000000773 -0.000001287 -0.000001003 15 6 0.000002305 -0.000001314 -0.000001287 16 6 0.000000362 -0.000001480 -0.000001041 17 6 -0.000000274 -0.000002603 -0.000001444 18 6 -0.000000083 -0.000001358 -0.000001004 19 6 -0.000000021 0.000001420 0.000000786 20 6 0.000000024 -0.000000686 -0.000000509 21 6 -0.000000664 -0.000001125 -0.000000387 22 6 -0.000000882 -0.000000278 -0.000000080 23 6 0.000000257 0.000000644 0.000000365 24 6 0.000000851 0.000001084 0.000000553 25 6 0.000000796 0.000000448 0.000000125 26 6 0.000000480 0.000000184 -0.000000046 27 6 0.000001054 0.000001288 0.000000648 28 6 0.000001765 0.000001538 0.000000511 29 6 0.000001022 0.000000857 0.000000442 30 6 0.000000357 -0.000000187 -0.000000232 31 6 0.000000348 -0.000000605 -0.000000438 32 1 -0.000003062 0.000003024 0.000002496 33 1 -0.000002352 0.000000682 0.000000788 34 1 0.000000459 0.000000612 0.000000006 35 1 0.000000382 -0.000001979 -0.000001317 36 1 -0.000000766 -0.000003124 -0.000001916 37 1 -0.000001292 -0.000001910 -0.000000971 38 1 -0.000001242 -0.000000689 -0.000000213 39 1 0.000001380 0.000001947 0.000000963 40 1 0.000001344 0.000000694 0.000000230 41 1 0.000001466 0.000001848 0.000000899 42 1 0.000001384 0.000001145 0.000000447 43 1 0.000000185 -0.000000818 -0.000000555 44 1 -0.000001814 -0.000001015 -0.000000269 45 1 -0.000001715 -0.000000736 -0.000000154 46 1 0.000002690 -0.000000422 -0.000000757 47 1 0.000002736 -0.000001891 -0.000001697 48 1 0.000002587 -0.000000960 -0.000001060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003124 RMS 0.000001350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000275 RMS 0.000000066 Search for a local minimum. Step number 225 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 225 DE= -1.32D-11 DEPred=-2.16D-11 R= 6.09D-01 Trust test= 6.09D-01 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-6.00245052D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.39759567D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002977 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 -0.00000 0.00000 -0.00000 -0.00000 3.27922 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R4 2.54429 -0.00000 0.00000 -0.00000 -0.00000 2.54428 R5 2.65515 -0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.84976 -0.00000 0.00000 -0.00000 -0.00000 1.84976 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54119 0.00000 0.00000 0.00000 0.00000 2.54119 R9 2.72580 -0.00000 0.00000 -0.00000 -0.00000 2.72580 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49830 0.00000 0.00000 0.00000 0.00000 2.49830 R13 2.46475 0.00000 0.00000 0.00000 0.00000 2.46475 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 -0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06555 -0.00000 0.00000 0.00000 0.00000 2.06555 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70029 -0.00000 0.00000 -0.00000 -0.00000 2.70029 R33 2.65167 0.00000 0.00000 0.00000 0.00000 2.65167 R34 2.65127 0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65140 0.00000 0.00000 0.00000 0.00000 2.65140 R38 2.05055 0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64971 0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 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 1.56443 -0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85047 -0.00000 0.00000 -0.00000 -0.00000 1.85047 A3 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11244 -0.00000 0.00000 -0.00000 -0.00000 2.11243 A5 2.25108 0.00000 0.00000 0.00000 0.00000 2.25108 A6 1.78642 0.00000 0.00000 0.00000 0.00000 1.78642 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96125 -0.00000 0.00000 -0.00000 -0.00000 1.96125 A9 2.01067 0.00000 0.00000 -0.00000 -0.00000 2.01067 A10 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A11 2.15103 0.00000 0.00000 0.00000 0.00000 2.15103 A12 1.92756 -0.00000 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 1.94258 0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90267 0.00000 0.00000 0.00000 0.00000 1.90267 A17 1.86640 0.00000 0.00000 -0.00000 -0.00000 1.86640 A18 1.93474 -0.00000 0.00000 0.00000 0.00000 1.93475 A19 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91787 A20 1.89779 0.00000 0.00000 0.00000 0.00000 1.89779 A21 1.91674 -0.00000 0.00000 -0.00000 -0.00000 1.91674 A22 1.93029 -0.00000 0.00000 0.00000 0.00000 1.93029 A23 1.87349 0.00000 0.00000 0.00000 0.00000 1.87349 A24 1.91044 0.00000 0.00000 0.00000 0.00000 1.91044 A25 1.90219 -0.00000 0.00000 0.00000 0.00000 1.90219 A26 1.93024 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A27 1.93973 0.00000 0.00000 0.00000 0.00000 1.93973 A28 1.91418 -0.00000 0.00000 -0.00000 -0.00000 1.91418 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91405 0.00000 0.00000 -0.00000 -0.00000 1.91405 A31 1.90935 -0.00000 0.00000 0.00000 0.00000 1.90935 A32 1.89583 0.00000 0.00000 -0.00000 -0.00000 1.89582 A33 1.92139 0.00000 0.00000 -0.00000 -0.00000 1.92139 A34 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A35 1.92829 0.00000 0.00000 -0.00000 -0.00000 1.92829 A36 1.89764 0.00000 0.00000 0.00000 0.00000 1.89764 A37 1.89452 0.00000 0.00000 0.00000 0.00000 1.89452 A38 1.89240 0.00000 0.00000 0.00000 0.00000 1.89240 A39 1.98203 0.00000 0.00000 0.00000 0.00000 1.98203 A40 2.15582 0.00000 0.00000 -0.00000 -0.00000 2.15581 A41 2.14534 -0.00000 0.00000 0.00000 0.00000 2.14534 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10815 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A44 2.24822 0.00000 0.00000 0.00000 0.00000 2.24822 A45 1.99045 0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08372 -0.00000 0.00000 0.00000 0.00000 2.08372 A47 2.20895 -0.00000 0.00000 -0.00000 -0.00000 2.20894 A48 2.11562 0.00000 0.00000 -0.00000 -0.00000 2.11562 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07813 -0.00000 0.00000 -0.00000 -0.00000 2.07813 A51 2.10696 0.00000 0.00000 0.00000 0.00000 2.10696 A52 2.09791 0.00000 0.00000 0.00000 0.00000 2.09791 A53 2.07814 -0.00000 0.00000 -0.00000 -0.00000 2.07814 A54 2.08860 -0.00000 0.00000 0.00000 0.00000 2.08860 A55 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A56 2.09302 0.00000 0.00000 -0.00000 -0.00000 2.09302 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09348 0.00000 0.00000 0.00000 0.00000 2.09348 A59 2.09722 0.00000 0.00000 -0.00000 -0.00000 2.09722 A60 2.08824 -0.00000 0.00000 -0.00000 -0.00000 2.08824 A61 2.09302 0.00000 0.00000 0.00000 0.00000 2.09302 A62 2.10192 -0.00000 0.00000 -0.00000 -0.00000 2.10192 A63 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A64 2.08253 0.00000 0.00000 0.00000 0.00000 2.08254 A65 2.09345 -0.00000 0.00000 -0.00000 -0.00000 2.09345 A66 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A67 2.13671 -0.00000 0.00000 -0.00000 -0.00000 2.13671 A68 2.04572 -0.00000 0.00000 -0.00000 -0.00000 2.04572 A69 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08747 0.00000 0.00000 0.00000 0.00000 2.08747 A71 2.10189 -0.00000 0.00000 -0.00000 -0.00000 2.10189 A72 2.07048 0.00000 0.00000 0.00000 0.00000 2.07048 A73 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A74 2.13573 -0.00000 0.00000 -0.00000 -0.00000 2.13573 A75 2.06327 0.00000 0.00000 0.00000 0.00000 2.06327 A76 2.10042 -0.00000 0.00000 -0.00000 -0.00000 2.10042 A77 2.11950 -0.00000 0.00000 -0.00000 -0.00000 2.11950 A78 2.08233 -0.00000 0.00000 -0.00000 -0.00000 2.08233 A79 2.11930 0.00000 0.00000 -0.00000 -0.00000 2.11929 A80 2.08156 0.00000 0.00000 0.00000 0.00000 2.08156 A81 2.08326 -0.00000 0.00000 -0.00000 -0.00000 2.08326 A82 2.05437 0.00000 0.00000 0.00000 0.00000 2.05437 A83 2.14550 0.00000 0.00000 0.00000 0.00000 2.14550 A84 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14206 -0.00000 0.00000 -0.00000 -0.00000 3.14206 D1 0.00074 -0.00000 0.00000 -0.00000 -0.00000 0.00074 D2 3.14060 -0.00000 0.00000 -0.00001 -0.00001 3.14059 D3 0.00746 0.00000 0.00000 0.00000 0.00000 0.00746 D4 -3.10984 0.00000 0.00000 -0.00000 -0.00000 -3.10984 D5 1.28385 0.00000 0.00000 -0.00000 -0.00000 1.28385 D6 -0.82652 -0.00000 0.00000 0.00000 0.00000 -0.82652 D7 -2.93370 0.00000 0.00000 0.00000 0.00000 -2.93370 D8 0.00848 -0.00000 0.00000 -0.00000 -0.00000 0.00848 D9 3.06138 -0.00000 0.00000 0.00000 0.00000 3.06138 D10 -0.01004 0.00000 0.00000 0.00000 0.00000 -0.01004 D11 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D12 -3.05384 -0.00000 0.00000 -0.00001 -0.00001 -3.05385 D13 0.09595 -0.00000 0.00000 -0.00001 -0.00001 0.09595 D14 -1.55450 -0.00000 0.00000 -0.00003 -0.00003 -1.55453 D15 2.58924 -0.00000 0.00000 -0.00004 -0.00004 2.58921 D16 0.54035 -0.00000 0.00000 -0.00004 -0.00004 0.54031 D17 1.47965 -0.00000 0.00000 -0.00002 -0.00002 1.47963 D18 -0.65979 -0.00000 0.00000 -0.00003 -0.00003 -0.65982 D19 -2.70869 -0.00000 0.00000 -0.00003 -0.00003 -2.70871 D20 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00449 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D23 -3.13479 0.00000 0.00000 0.00000 0.00000 -3.13479 D24 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D25 3.13966 0.00000 0.00000 0.00000 0.00000 3.13966 D26 -0.00881 0.00000 0.00000 0.00000 0.00000 -0.00881 D27 3.13451 0.00000 0.00000 0.00001 0.00001 3.13451 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13811 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0.00000 -0.00000 -0.00000 0.03241 D103 0.00100 -0.00000 0.00000 0.00000 0.00000 0.00100 D104 3.13693 0.00000 0.00000 0.00000 0.00000 3.13693 D105 -0.02773 0.00000 0.00000 0.00000 0.00000 -0.02773 D106 3.10240 0.00000 0.00000 0.00000 0.00000 3.10241 D107 -3.13141 0.00000 0.00000 -0.00000 -0.00000 -3.13141 D108 -0.00128 0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.13922 0.00000 0.00000 0.00000 0.00000 3.13922 D110 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D111 0.00334 0.00000 0.00000 0.00000 0.00000 0.00334 D112 -3.13584 -0.00000 0.00000 -0.00000 -0.00000 -3.13584 D113 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D114 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D115 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 D116 3.14016 0.00000 0.00000 -0.00000 -0.00000 3.14016 D117 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D120 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D121 3.13079 -0.00000 0.00000 0.00000 0.00000 3.13079 D122 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000171 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.075020D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995441 7.984300 6.706313 2 9 0 -2.014304 10.796743 2.824213 3 9 0 2.463718 9.476344 0.054262 4 8 0 1.049214 8.394201 4.507365 5 7 0 1.083041 11.160031 5.095516 6 7 0 2.108685 10.875574 5.924574 7 7 0 2.700886 12.490025 4.453944 8 7 0 -0.529429 7.361504 6.476603 9 7 0 3.814989 4.264239 11.912594 10 6 0 3.051104 11.699977 5.501694 11 6 0 1.454094 12.114979 4.224473 12 6 0 -0.144469 10.404113 5.144603 13 6 0 -0.084091 9.167665 4.204838 14 6 0 -1.387654 8.322023 4.372603 15 6 0 -1.376629 7.099758 3.447386 16 6 0 -1.519681 7.874243 5.800089 17 6 0 -2.201414 7.296720 8.061957 18 6 0 -0.888167 7.035724 7.764633 19 6 0 3.016090 4.736461 11.211060 20 6 0 0.111764 6.450628 8.664181 21 6 0 -0.089865 6.417286 10.052421 22 6 0 0.857261 5.852832 10.892009 23 6 0 2.034531 5.316026 10.349379 24 6 0 2.251865 5.351059 8.964600 25 6 0 1.295160 5.914820 8.134203 26 6 0 0.062853 9.644522 2.768855 27 6 0 1.203640 9.323505 2.033379 28 6 0 1.350556 9.800485 0.738758 29 6 0 0.394164 10.599679 0.128420 30 6 0 -0.749354 10.926287 0.851616 31 6 0 -0.894021 10.448224 2.145028 32 1 0 4.024358 11.736121 5.972303 33 1 0 0.792827 12.501721 3.462245 34 1 0 0.850014 7.941971 5.352324 35 1 0 -2.242499 8.956748 4.125403 36 1 0 -2.739548 7.104412 8.979626 37 1 0 -0.985695 6.851831 10.484652 38 1 0 0.697470 5.832380 11.965091 39 1 0 3.163839 4.934685 8.549076 40 1 0 1.454580 5.937086 7.061519 41 1 0 1.972598 8.706124 2.481030 42 1 0 0.543370 10.955649 -0.885237 43 1 0 -1.529832 11.547840 0.425533 44 1 0 -0.974921 11.057100 4.874114 45 1 0 -0.276433 10.078956 6.177749 46 1 0 -0.498372 6.482906 3.651087 47 1 0 -2.273731 6.494762 3.601390 48 1 0 -1.346477 7.412751 2.400484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893175 0.000000 3 F 8.733751 5.428514 0.000000 4 O 4.621972 4.241503 4.796038 0.000000 5 N 5.414236 3.858023 5.491386 2.827876 0.000000 6 N 5.917996 5.159214 6.045201 3.047650 1.349147 7 N 7.604134 5.268419 5.338138 4.416633 2.190415 8 N 2.553793 5.229309 7.394454 2.726990 4.351583 9 N 9.344848 12.619546 13.023518 8.918718 10.074128 10 C 7.198477 5.800267 5.913044 3.990540 2.080815 11 C 6.558994 3.965887 5.037102 3.753418 1.344738 12 C 4.052465 3.005770 5.794391 2.422953 1.442429 13 C 4.016676 2.878497 4.879949 1.405044 2.474879 14 C 2.853986 2.985707 5.900305 2.441658 3.831609 15 C 3.744806 3.802983 5.648869 2.946837 5.025150 16 C 1.735287 4.200179 7.172778 2.922450 4.250529 17 C 1.714940 6.302312 9.520369 4.940261 5.874742 18 C 2.541740 6.310404 8.754518 4.026003 5.293369 19 C 8.184113 11.505263 12.134486 7.885886 9.077379 20 C 3.979966 7.583806 9.424296 4.683526 5.988091 21 C 4.700463 8.667763 10.762984 5.996111 6.959903 22 C 6.075073 9.888249 11.539814 6.874524 7.862357 23 C 6.759604 10.151820 11.112240 6.676462 7.915858 24 C 6.290313 9.249866 9.821252 5.529379 7.076731 25 C 4.973014 7.936102 8.907044 4.400202 6.065546 26 C 5.254814 2.375976 3.627872 2.357674 2.958192 27 C 6.423555 3.626432 2.351183 2.647274 3.572682 28 C 7.602495 4.082149 1.346377 4.033713 4.571791 29 C 7.848459 3.620339 2.355936 4.946553 5.045849 30 C 6.926591 2.346917 3.614131 4.796958 4.628498 31 C 5.593943 1.355652 4.073115 3.684536 3.622268 32 H 7.993279 6.874471 6.524216 4.708074 3.122816 33 H 6.729193 3.345747 4.853775 4.246143 2.133525 34 H 4.077083 4.769212 5.746982 0.978850 3.236690 35 H 2.858963 2.265116 6.244410 3.361209 4.105460 36 H 2.451049 7.214458 10.600102 6.001616 6.793125 37 H 4.426897 8.677713 11.295113 6.499825 7.202989 38 H 6.776659 10.749618 12.580380 7.893309 8.701931 39 H 7.115663 9.692830 9.658090 5.724974 7.416990 40 H 4.911206 7.321488 7.914946 3.567274 5.593064 41 H 6.561666 4.514848 2.592999 2.248548 3.694389 42 H 8.887279 4.508544 2.599758 5.991415 6.008530 43 H 7.368515 2.559790 4.514131 5.766998 5.365281 44 H 4.108716 2.313049 6.128133 3.364916 2.072396 45 H 3.472746 3.844687 6.735627 2.717706 2.046491 46 H 4.221841 4.646607 5.538213 2.604089 5.144195 47 H 3.518541 4.379309 6.626868 3.933271 5.938440 48 H 4.646065 3.475190 4.927551 3.337892 5.216116 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428664 6.389664 0.000000 9 N 9.081719 11.159581 7.616891 0.000000 10 C 1.321598 1.358164 5.709029 9.847505 0.000000 11 C 2.203397 1.322046 5.621564 11.239002 2.086615 12 C 2.430500 3.595007 3.343634 9.958969 3.466765 13 C 3.268441 4.342375 2.936232 9.932569 4.233661 14 C 4.599306 5.839093 2.466974 10.019210 5.691045 15 C 5.704441 6.833320 3.156329 10.327284 6.707236 16 C 4.710470 6.397713 1.304290 8.879952 5.968028 17 C 5.996129 8.001295 2.305012 7.760184 7.316595 18 C 5.206859 7.320611 1.376171 6.856121 6.511068 19 C 8.152241 10.289593 6.471216 1.163350 9.004923 20 C 5.574342 7.804099 2.454857 5.389467 6.796816 21 C 6.461353 8.718337 3.724412 4.831536 7.647328 22 C 7.174218 9.428677 4.867731 3.509043 8.249699 23 C 7.105841 9.309481 5.075063 2.592283 8.080118 24 C 6.307339 8.456505 4.238822 3.509303 7.275937 25 C 5.491208 7.665095 2.858261 4.832204 6.594049 26 C 3.957205 4.230322 4.394356 11.253174 4.541250 27 C 4.285956 4.257667 5.157055 11.402378 4.592380 28 C 5.350071 4.781173 6.511977 12.711336 5.402360 29 C 6.050711 5.254002 7.185975 13.809657 6.094429 30 C 5.822873 5.227446 6.663071 13.695304 6.055188 31 C 4.846012 4.735335 5.331352 12.482860 5.328987 32 H 2.100625 2.150666 6.334712 9.547770 1.081667 33 H 3.230928 2.150416 6.103814 12.181871 3.146738 34 H 3.243107 4.991753 1.871847 8.084179 4.357719 35 H 5.084458 6.085149 3.317764 10.924887 6.118964 36 H 6.860056 8.892971 3.349007 7.722101 8.169876 37 H 6.823489 9.041545 4.066006 5.637484 8.039287 38 H 7.994572 10.235001 5.828122 3.490093 9.041227 39 H 6.579934 8.606253 4.881068 3.490952 7.420810 40 H 5.109713 7.161964 2.511451 5.648263 6.180037 41 H 4.072226 4.329052 4.902321 10.586744 4.387567 42 H 6.987857 5.959534 8.262292 14.807531 6.901859 43 H 6.627986 5.917329 7.425743 14.614053 6.839264 44 H 3.262674 3.967540 4.052636 10.891575 4.125049 45 H 2.527348 4.201093 2.745518 9.134502 3.762614 46 H 5.591155 6.853123 2.959128 9.580191 6.575816 47 H 6.617723 7.836889 3.472848 10.541530 7.685004 48 H 6.028971 6.810033 4.157516 11.270941 6.880155 11 12 13 14 15 11 C 0.000000 12 C 2.515771 0.000000 13 C 3.324614 1.554222 0.000000 14 C 4.741729 2.544915 1.562860 0.000000 15 C 5.811136 3.913761 2.553552 1.532997 0.000000 16 C 5.413848 2.953154 2.505731 1.501884 2.481028 17 C 7.162726 4.732639 4.781303 3.914689 4.691837 18 C 6.619498 4.331707 4.226564 3.661955 4.345263 19 C 10.280796 8.883317 8.850640 8.888965 9.227989 20 C 7.321047 5.299352 5.225552 4.916098 5.463665 21 C 8.295330 6.323326 6.462109 6.129650 6.763728 22 C 9.166609 7.399344 7.522799 7.323878 7.871943 23 C 9.169359 7.597787 7.555069 7.514600 7.902861 24 C 8.297943 6.772603 6.532879 6.569563 6.831073 25 C 7.331659 5.582472 5.284245 5.209774 5.523476 26 C 3.187088 2.502826 1.520208 2.534755 3.001389 27 C 3.557520 3.558767 2.529382 3.631768 3.688124 28 C 4.185428 4.691581 3.804259 4.784190 4.697673 29 C 4.494134 5.048808 4.347020 5.135727 5.138161 30 C 4.200516 4.366725 3.844402 4.425717 4.666243 31 C 3.551874 3.092123 2.557076 3.118733 3.625090 32 H 3.131246 4.454038 5.157543 6.595831 7.552597 33 H 1.080664 2.847597 3.526522 4.801367 5.821337 34 H 4.364740 2.663510 1.921354 2.472135 3.048942 35 H 4.863028 2.745062 2.170143 1.093044 2.158205 36 H 8.081083 5.685936 5.840125 4.953267 5.697653 37 H 8.534819 6.468578 6.753669 6.299220 7.052475 38 H 9.998035 8.254009 8.482717 8.257841 8.857732 39 H 8.554651 7.242236 6.880376 7.045074 7.164539 40 H 6.798176 5.117212 4.578731 4.582192 4.735980 41 H 3.863772 3.802599 2.722959 3.875162 3.838174 42 H 5.318139 6.093955 5.431341 6.189485 6.109494 43 H 4.863888 5.049452 4.694523 5.099556 5.379638 44 H 2.727867 1.090508 2.193507 2.811140 4.225811 45 H 3.309895 1.091115 2.181702 2.753212 4.188189 46 H 5.988417 4.210903 2.772400 2.166508 1.092399 47 H 6.772869 4.711506 3.507575 2.172276 1.092945 48 H 5.768976 4.233587 2.815855 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726416 6.610153 5.692775 0.000000 20 C 3.590448 2.535615 1.466761 4.226117 0.000000 21 C 4.716930 3.032159 2.500745 3.716796 1.403202 22 C 5.971901 4.410158 3.771767 2.451249 2.424116 23 C 6.314502 5.205639 4.263852 1.428932 2.797185 24 C 5.532192 4.942879 3.760029 2.451194 2.424734 25 C 4.148585 3.760438 2.481919 3.717146 1.402993 26 C 3.850543 6.217396 5.715598 10.202034 6.705089 27 C 4.868773 7.214292 6.515894 10.419011 7.308431 28 C 6.129090 8.515550 7.875195 11.751062 8.693013 29 C 6.577130 8.977059 8.523960 12.809244 9.494925 30 C 5.864790 8.201906 7.933823 12.641621 9.044845 31 C 4.514012 6.830176 6.574583 11.406408 7.713089 32 H 6.758708 7.926865 7.031293 8.800933 7.105705 33 H 5.676863 7.564051 7.156354 11.193136 8.008728 34 H 2.412579 4.131547 3.108342 7.020824 3.706416 35 H 2.121051 4.272452 4.332268 9.781110 5.694182 36 H 3.491442 1.081058 2.215522 6.611645 2.942264 37 H 4.824479 2.746880 2.727973 4.584402 2.163215 38 H 6.862377 5.077625 4.648240 2.673125 3.409001 39 H 6.175216 5.882384 4.631249 2.673440 3.409764 40 H 3.766963 4.026882 2.681387 4.593311 2.152999 41 H 4.889192 7.110243 6.236238 9.646788 6.839688 42 H 7.644922 10.048577 9.603924 13.824365 10.567540 43 H 6.510090 8.765730 8.639057 13.542078 9.826074 44 H 3.359281 5.080067 4.953189 9.799772 6.063421 45 H 2.559112 3.872548 3.486213 8.044699 4.415632 46 H 2.756284 4.797752 4.168789 8.517905 5.050190 47 H 2.702931 4.532662 4.420974 9.432968 5.596819 48 H 3.435156 5.726838 5.396878 10.189248 6.502773 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411227 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967980 8.999645 8.949175 7.849385 6.649527 27 C 8.626953 9.520550 9.268556 8.057353 6.989104 28 C 10.013250 10.904852 10.627428 9.395437 8.354285 29 C 10.780191 11.772929 11.622212 10.444001 9.319456 30 C 10.267465 11.363566 11.376842 10.291307 9.073638 31 C 8.911902 10.034654 10.110749 9.076577 7.823968 32 H 7.865380 8.297415 8.020962 7.270804 6.783058 33 H 9.012764 9.970620 10.030387 9.139840 8.091155 34 H 5.029807 5.920529 5.767949 4.661175 3.470785 35 H 6.797959 8.064103 8.383658 7.524502 6.151328 36 H 2.940042 4.261536 5.278861 5.290432 4.290540 37 H 1.085433 2.135515 3.390983 3.878746 3.406596 38 H 2.149492 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144949 1.084694 41 H 8.174259 8.951526 8.567819 7.305555 6.341031 42 H 11.858757 12.839034 12.658812 11.460789 10.359800 43 H 11.003321 12.152302 12.248384 11.207899 9.956660 44 H 7.008998 8.164333 8.485002 7.726780 6.498037 45 H 5.334391 6.431923 6.740071 6.042503 4.861856 46 H 6.414691 7.393624 7.255640 6.089195 4.861873 47 H 6.811099 7.960421 8.092335 7.110069 5.798250 48 H 7.818067 8.910432 8.888892 7.764423 6.488265 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507303 5.412235 6.187560 6.972861 7.047382 33 H 3.029395 3.508772 3.876224 3.858897 3.416972 34 H 3.192587 3.612351 4.998960 5.878808 5.632094 35 H 2.761866 4.048080 5.009122 5.062321 4.101981 36 H 7.271815 8.289961 9.586953 10.019027 9.199573 37 H 8.272370 9.073389 10.446774 11.099637 10.461952 38 H 9.975265 10.539596 11.924887 12.764244 12.310585 39 H 8.075248 8.096817 9.378970 10.520015 10.510151 40 H 5.840287 6.067372 7.410397 8.422121 8.265129 41 H 2.147221 1.082981 2.149436 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383489 2.165420 1.084906 44 H 2.739428 3.977594 4.907963 4.960368 4.030941 45 H 3.453173 4.465101 5.683948 6.108620 5.413808 46 H 3.330033 3.685489 4.786077 5.491232 5.257724 47 H 4.009205 4.748953 5.679606 6.002461 5.433544 48 H 2.665091 3.207623 3.966938 4.283528 3.885934 31 32 33 34 35 31 C 0.000000 32 H 6.363739 0.000000 33 H 2.966036 4.162851 0.000000 34 H 4.428285 4.985620 4.936292 0.000000 35 H 2.822194 7.099962 4.713790 3.478325 0.000000 36 H 7.829354 8.731961 8.488234 5.171439 5.219357 37 H 9.082498 8.325756 9.186871 5.558690 6.815445 38 H 10.966882 9.046317 10.806831 6.942791 8.936767 39 H 9.374283 7.323919 9.421124 4.961531 8.060668 40 H 7.073767 6.435756 7.515792 2.703038 5.604242 41 H 3.371248 5.057626 4.094044 3.176232 4.531426 42 H 3.392061 7.729960 4.620949 6.934223 6.071506 43 H 2.137773 7.851824 3.940337 6.552802 4.572821 44 H 2.797354 5.163321 2.684258 3.641854 2.564917 45 H 4.096414 4.613590 3.793029 2.552825 3.055632 46 H 4.260105 7.310226 6.158652 2.615573 3.063796 47 H 4.433334 8.529888 6.745865 3.862378 2.517328 48 H 3.079622 7.765004 5.621528 3.717258 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324844 0.000000 38 H 4.726961 2.462524 0.000000 39 H 6.304210 4.963924 4.307898 0.000000 40 H 4.757362 4.302272 4.962781 2.477741 0.000000 41 H 8.185448 8.732003 9.991585 7.243203 5.377434 42 H 11.087160 12.184160 13.834832 11.494570 9.442840 43 H 9.714936 11.114606 13.068617 11.478516 9.188231 44 H 5.965976 7.011600 8.965297 8.253402 6.074682 45 H 4.771306 5.428333 7.243979 6.627382 4.575210 46 H 5.813989 6.860846 8.424718 6.308651 3.967743 47 H 5.432686 7.011835 8.900465 7.515357 5.117010 48 H 6.732075 8.111632 9.907422 8.018039 5.634604 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465625 5.956982 4.509837 0.000000 45 H 4.539663 7.164247 6.067670 1.773165 0.000000 46 H 3.523837 6.455145 6.092755 4.758796 4.400551 47 H 4.916975 6.925706 6.014404 4.911380 4.844922 48 H 3.563083 5.188411 4.586176 4.420201 4.745669 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327057 0.0737501 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8659404540 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8115340183 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= -0.000027 -0.000004 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1877. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1347 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2029. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 2836 2429. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000228 -0.000003052 -0.000001843 2 9 -0.000000453 -0.000001600 -0.000001049 3 9 0.000002256 0.000002609 0.000001208 4 8 0.000000642 0.000000873 0.000000071 5 7 -0.000002166 0.000001113 0.000000715 6 7 -0.000001916 0.000001148 0.000001220 7 7 -0.000002944 0.000002119 0.000001646 8 7 0.000000254 -0.000000891 -0.000000650 9 7 0.000000064 0.000001988 0.000001174 10 6 -0.000002802 0.000002324 0.000002271 11 6 -0.000002474 0.000001013 0.000001224 12 6 -0.000001445 -0.000000504 -0.000000015 13 6 0.000000194 -0.000000054 -0.000000196 14 6 0.000000748 -0.000001302 -0.000000923 15 6 0.000002283 -0.000000991 -0.000001002 16 6 0.000000360 -0.000001767 -0.000001162 17 6 -0.000000447 -0.000002496 -0.000001672 18 6 0.000000109 -0.000001415 -0.000000756 19 6 0.000000218 0.000001389 0.000000948 20 6 0.000000030 -0.000000663 -0.000000375 21 6 -0.000000718 -0.000001000 -0.000000702 22 6 -0.000000467 -0.000000479 -0.000000166 23 6 -0.000000087 0.000000751 0.000000498 24 6 0.000000747 0.000001102 0.000000559 25 6 0.000000741 0.000000374 0.000000124 26 6 0.000000549 0.000000162 0.000000100 27 6 0.000001282 0.000001227 0.000000544 28 6 0.000001180 0.000001626 0.000000959 29 6 0.000001218 0.000000859 0.000000263 30 6 0.000000541 -0.000000250 -0.000000211 31 6 -0.000000014 -0.000000469 -0.000000318 32 1 -0.000002945 0.000003079 0.000002473 33 1 -0.000002243 0.000000701 0.000000918 34 1 0.000000638 0.000000304 0.000000362 35 1 0.000000329 -0.000001996 -0.000001331 36 1 -0.000000635 -0.000003160 -0.000001843 37 1 -0.000001299 -0.000001859 -0.000000962 38 1 -0.000001221 -0.000000670 -0.000000214 39 1 0.000001372 0.000001916 0.000001002 40 1 0.000001317 0.000000717 0.000000195 41 1 0.000001448 0.000001835 0.000000932 42 1 0.000001347 0.000001138 0.000000519 43 1 0.000000125 -0.000000816 -0.000000542 44 1 -0.000001844 -0.000001032 -0.000000364 45 1 -0.000001697 -0.000000528 -0.000000035 46 1 0.000002730 -0.000000442 -0.000000763 47 1 0.000002719 -0.000001969 -0.000001738 48 1 0.000002606 -0.000000963 -0.000001093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003160 RMS 0.000001348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000289 RMS 0.000000067 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= 2.09D-11 DEPred=-2.08D-11 R=-1.01D+00 Trust test=-1.01D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-6.23380152D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.39759517D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002983 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 0.00000 0.00000 0.00000 0.00000 3.27922 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R4 2.54428 0.00000 0.00000 0.00000 0.00000 2.54429 R5 2.65515 0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.84976 0.00000 0.00000 0.00000 0.00000 1.84976 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54119 -0.00000 0.00000 -0.00000 -0.00000 2.54119 R9 2.72580 0.00000 0.00000 -0.00000 -0.00000 2.72580 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49830 -0.00000 0.00000 -0.00000 -0.00000 2.49830 R13 2.46475 -0.00000 0.00000 -0.00000 -0.00000 2.46475 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06555 0.00000 0.00000 -0.00000 -0.00000 2.06555 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70029 0.00000 0.00000 0.00000 0.00000 2.70029 R33 2.65167 -0.00000 0.00000 -0.00000 -0.00000 2.65167 R34 2.65127 -0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65140 -0.00000 0.00000 -0.00000 -0.00000 2.65140 R38 2.05055 -0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64971 -0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 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 1.56443 0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85047 0.00000 0.00000 0.00000 0.00000 1.85047 A3 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11243 0.00000 0.00000 0.00000 0.00000 2.11244 A5 2.25108 -0.00000 0.00000 -0.00000 -0.00000 2.25108 A6 1.78642 -0.00000 0.00000 -0.00000 -0.00000 1.78642 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96125 0.00000 0.00000 0.00000 0.00000 1.96125 A9 2.01067 -0.00000 0.00000 0.00000 0.00000 2.01067 A10 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15103 -0.00000 0.00000 -0.00000 -0.00000 2.15103 A12 1.92756 0.00000 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 1.94258 -0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90267 -0.00000 0.00000 -0.00000 -0.00000 1.90267 A17 1.86640 -0.00000 0.00000 0.00000 0.00000 1.86640 A18 1.93475 0.00000 0.00000 -0.00000 -0.00000 1.93474 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89779 -0.00000 0.00000 -0.00000 -0.00000 1.89779 A21 1.91674 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000171 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.081915D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995441 7.984301 6.706317 2 9 0 -2.014302 10.796732 2.824209 3 9 0 2.463748 9.476364 0.054288 4 8 0 1.049216 8.394193 4.507370 5 7 0 1.083031 11.160041 5.095506 6 7 0 2.108705 10.875576 5.924524 7 7 0 2.700841 12.490065 4.453910 8 7 0 -0.529433 7.361493 6.476605 9 7 0 3.814982 4.264220 11.912592 10 6 0 3.051101 11.700001 5.501634 11 6 0 1.454046 12.115011 4.224471 12 6 0 -0.144468 10.404106 5.144610 13 6 0 -0.084088 9.167659 4.204845 14 6 0 -1.387652 8.322017 4.372606 15 6 0 -1.376624 7.099754 3.447388 16 6 0 -1.519683 7.874235 5.800091 17 6 0 -2.201416 7.296722 8.061962 18 6 0 -0.888169 7.035719 7.764636 19 6 0 3.016083 4.736445 11.211060 20 6 0 0.111760 6.450621 8.664184 21 6 0 -0.089853 6.417309 10.052427 22 6 0 0.857272 5.852853 10.892014 23 6 0 2.034525 5.316012 10.349380 24 6 0 2.251842 5.351016 8.964598 25 6 0 1.295139 5.914781 8.134202 26 6 0 0.062861 9.644519 2.768863 27 6 0 1.203655 9.323511 2.033394 28 6 0 1.350578 9.800497 0.738777 29 6 0 0.394187 10.599688 0.128433 30 6 0 -0.749338 10.926287 0.851623 31 6 0 -0.894013 10.448219 2.145032 32 1 0 4.024370 11.736146 5.972213 33 1 0 0.792752 12.501761 3.462272 34 1 0 0.850017 7.941961 5.352328 35 1 0 -2.242497 8.956742 4.125404 36 1 0 -2.739546 7.104417 8.979633 37 1 0 -0.985669 6.851882 10.484660 38 1 0 0.697494 5.832424 11.965098 39 1 0 3.163804 4.934616 8.549071 40 1 0 1.454547 5.937024 7.061515 41 1 0 1.972613 8.706132 2.481049 42 1 0 0.543399 10.955663 -0.885221 43 1 0 -1.529816 11.547838 0.425536 44 1 0 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6.302313 9.520370 4.940261 5.874750 18 C 2.541740 6.310405 8.754517 4.026003 5.293385 19 C 8.184113 11.505265 12.134474 7.885883 9.077405 20 C 3.979965 7.583808 9.424292 4.683525 5.988111 21 C 4.700464 8.667755 10.762968 5.996100 6.959902 22 C 6.075074 9.888243 11.539797 6.874513 7.862361 23 C 6.759603 10.151822 11.112231 6.676460 7.915883 24 C 6.290311 9.249875 9.821254 5.529387 7.076777 25 C 4.973012 7.936112 8.907050 4.400213 6.065593 26 C 5.254815 2.375976 3.627872 2.357672 2.958179 27 C 6.423558 3.626433 2.351183 2.647270 3.572663 28 C 7.602499 4.082148 1.346378 4.033708 4.571765 29 C 7.848464 3.620339 2.355936 4.946550 5.045821 30 C 6.926594 2.346916 3.614131 4.796956 4.628473 31 C 5.593945 1.355652 4.073115 3.684535 3.622250 32 H 7.993309 6.874444 6.524109 4.708074 3.122817 33 H 6.729166 3.345713 4.853824 4.246189 2.133525 34 H 4.077086 4.769217 5.746977 0.978850 3.236710 35 H 2.858964 2.265115 6.244417 3.361210 4.105456 36 H 2.451050 7.214459 10.600104 6.001615 6.793131 37 H 4.426899 8.677698 11.295090 6.499806 7.202968 38 H 6.776661 10.749607 12.580356 7.893294 8.701922 39 H 7.115661 9.692845 9.658101 5.724990 7.417051 40 H 4.911202 7.321505 7.914964 3.567300 5.593132 41 H 6.561668 4.514848 2.592999 2.248542 3.694375 42 H 8.887284 4.508543 2.599758 5.991411 6.008500 43 H 7.368518 2.559789 4.514131 5.766996 5.365257 44 H 4.108694 2.313059 6.128135 3.364917 2.072394 45 H 3.472753 3.844703 6.735615 2.717703 2.046492 46 H 4.221846 4.646603 5.538225 2.604085 5.144200 47 H 3.518550 4.379304 6.626882 3.933269 5.938442 48 H 4.646070 3.475182 4.927566 3.337888 5.216111 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428695 6.389696 0.000000 9 N 9.081760 11.159650 7.616889 0.000000 10 C 1.321598 1.358164 5.709066 9.847575 0.000000 11 C 2.203397 1.322046 5.621585 11.239046 2.086615 12 C 2.430501 3.595007 3.343636 9.958968 3.466766 13 C 3.268428 4.342378 2.936233 9.932565 4.233654 14 C 4.599308 5.839094 2.466973 10.019207 5.691046 15 C 5.704433 6.833321 3.156326 10.327279 6.707231 16 C 4.710492 6.397727 1.304289 8.879951 5.968050 17 C 5.996164 8.001311 2.305012 7.760184 7.316630 18 C 5.206896 7.320642 1.376171 6.856120 6.511110 19 C 8.152284 10.289659 6.471215 1.163350 9.004992 20 C 5.574384 7.804142 2.454857 5.389467 6.796869 21 C 6.461376 8.718356 3.724408 4.831537 7.647361 22 C 7.174245 9.428707 4.867729 3.509043 8.249740 23 C 7.105885 9.309542 5.075062 2.592283 8.080184 24 C 6.307401 8.456591 4.238823 3.509302 7.276025 25 C 5.491271 7.665175 2.858263 4.832204 6.594133 26 C 3.957168 4.230302 4.394356 11.253169 4.541214 27 C 4.285898 4.257644 5.157056 11.402369 4.592325 28 C 5.350003 4.781130 6.511977 12.711325 5.402287 29 C 6.050649 5.253944 7.185977 13.809648 6.094355 30 C 5.822827 5.227390 6.663073 13.695299 6.055128 31 C 4.845979 4.735296 5.331353 12.482857 5.328945 32 H 2.100625 2.150666 6.334754 9.547860 1.081667 33 H 3.230929 2.150416 6.103829 12.181908 3.146738 34 H 3.243116 4.991789 1.871850 8.084174 4.357743 35 H 5.084459 6.085136 3.317763 10.924885 6.118959 36 H 6.860093 8.892986 3.349006 7.722099 8.169912 37 H 6.823497 9.041538 4.066001 5.637485 8.039298 38 H 7.994588 10.235015 5.828118 3.490094 9.041255 39 H 6.580007 8.606364 4.881070 3.490950 7.420917 40 H 5.109791 7.162067 2.511455 5.648263 6.180138 41 H 4.072165 4.329047 4.902321 10.586733 4.387519 42 H 6.987792 5.959469 8.262294 14.807521 6.901777 43 H 6.627944 5.917267 7.425745 14.614049 6.839205 44 H 3.262681 3.967533 4.052627 10.891567 4.125050 45 H 2.527361 4.201095 2.745523 9.134494 3.762623 46 H 5.591146 6.853136 2.959124 9.580185 6.575816 47 H 6.617722 7.836890 3.472847 10.541526 7.685004 48 H 6.028951 6.810023 4.157514 11.270935 6.880136 11 12 13 14 15 11 C 0.000000 12 C 2.515770 0.000000 13 C 3.324624 1.554222 0.000000 14 C 4.741729 2.544915 1.562861 0.000000 15 C 5.811141 3.913760 2.553551 1.532996 0.000000 16 C 5.413855 2.953154 2.505732 1.501884 2.481028 17 C 7.162726 4.732633 4.781301 3.914689 4.691841 18 C 6.619513 4.331704 4.226563 3.661955 4.345264 19 C 10.280837 8.883315 8.850637 8.888963 9.227984 20 C 7.321072 5.299350 5.225549 4.916096 5.463664 21 C 8.295330 6.323306 6.462096 6.129646 6.763730 22 C 9.166618 7.399327 7.522788 7.323874 7.871944 23 C 9.169397 7.597785 7.555066 7.514598 7.902857 24 C 8.298007 6.772617 6.532886 6.569563 6.831065 25 C 7.331719 5.582488 5.284254 5.209775 5.523468 26 C 3.187086 2.502824 1.520208 2.534757 3.001391 27 C 3.557525 3.558761 2.529381 3.631773 3.688132 28 C 4.185420 4.691574 3.804258 4.784195 4.697683 29 C 4.494110 5.048805 4.347020 5.135732 5.138169 30 C 4.200485 4.366724 3.844402 4.425720 4.666246 31 C 3.551850 3.092124 2.557076 3.118734 3.625089 32 H 3.131246 4.454039 5.157533 6.595832 7.552590 33 H 1.080664 2.847595 3.526542 4.801368 5.821349 34 H 4.364775 2.663514 1.921356 2.472137 3.048941 35 H 4.863014 2.745063 2.170144 1.093044 2.158205 36 H 8.081079 5.685929 5.840123 4.953268 5.697658 37 H 8.534794 6.468544 6.753648 6.299213 7.052480 38 H 9.998029 8.253984 8.482700 8.257836 8.857735 39 H 8.554736 7.242261 6.880390 7.045076 7.164529 40 H 6.798260 5.117245 4.578752 4.582196 4.735967 41 H 3.863791 3.802591 2.722957 3.875166 3.838183 42 H 5.318112 6.093951 5.431341 6.189491 6.109503 43 H 4.863849 5.049452 4.694524 5.099558 5.379639 44 H 2.727855 1.090508 2.193504 2.811129 4.225802 45 H 3.309891 1.091115 2.181703 2.753221 4.188196 46 H 5.988433 4.210901 2.772398 2.166508 1.092399 47 H 6.772871 4.711506 3.507575 2.172276 1.092945 48 H 5.768976 4.233586 2.815853 2.172032 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726414 6.610153 5.692775 0.000000 20 C 3.590448 2.535615 1.466760 4.226117 0.000000 21 C 4.716927 3.032163 2.500745 3.716796 1.403202 22 C 5.971899 4.410161 3.771767 2.451249 2.424116 23 C 6.314501 5.205639 4.263852 1.428932 2.797185 24 C 5.532191 4.942877 3.760028 2.451194 2.424733 25 C 4.148585 3.760435 2.481918 3.717146 1.402993 26 C 3.850545 6.217395 5.715597 10.202029 6.705087 27 C 4.868776 7.214292 6.515892 10.419003 7.308427 28 C 6.129094 8.515550 7.875194 11.751052 8.693010 29 C 6.577134 8.977061 8.523961 12.809237 9.494923 30 C 5.864793 8.201907 7.933823 12.641617 9.044844 31 C 4.514014 6.830176 6.574583 11.406405 7.713088 32 H 6.758735 7.926913 7.031347 8.801022 7.105772 33 H 5.676861 7.564035 7.156358 11.193170 8.008742 34 H 2.412583 4.131549 3.108343 7.020820 3.706415 35 H 2.121051 4.272452 4.332268 9.781109 5.694181 36 H 3.491443 1.081058 2.215521 6.611643 2.942262 37 H 4.824475 2.746886 2.727972 4.584403 2.163214 38 H 6.862374 5.077629 4.648240 2.673125 3.409001 39 H 6.175217 5.882380 4.631248 2.673439 3.409764 40 H 3.766964 4.026876 2.681386 4.593311 2.152999 41 H 4.889195 7.110242 6.236237 9.646778 6.839683 42 H 7.644927 10.048579 9.603925 13.824357 10.567538 43 H 6.510093 8.765731 8.639058 13.542075 9.826074 44 H 3.359268 5.080046 4.953174 9.799763 6.063408 45 H 2.559122 3.872549 3.486213 8.044691 4.415628 46 H 2.756283 4.797756 4.168790 8.517899 5.050188 47 H 2.702931 4.532670 4.420978 9.432966 5.596820 48 H 3.435155 5.726841 5.396879 10.189243 6.502772 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411227 1.403059 0.000000 24 C 2.793545 2.431378 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967968 8.999633 8.949171 7.849391 6.649535 27 C 8.626938 9.520535 9.268549 8.057357 6.989111 28 C 10.013235 10.904837 10.627421 9.395440 8.354291 29 C 10.780178 11.772916 11.622206 10.444005 9.319464 30 C 10.267454 11.363555 11.376839 10.291312 9.073646 31 C 8.911891 10.034644 10.110747 9.076584 7.823977 32 H 7.865431 8.297475 8.021047 7.270909 6.783155 33 H 9.012752 9.970618 10.030416 9.139896 8.091208 34 H 5.029796 5.920519 5.767945 4.661181 3.470795 35 H 6.797955 8.064100 8.383657 7.524503 6.151330 36 H 2.940047 4.261539 5.278859 5.290426 4.290533 37 H 1.085433 2.135516 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878755 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144950 1.084695 41 H 8.174242 8.951509 8.567810 7.305558 6.341037 42 H 11.858744 12.839020 12.658806 11.460793 10.359807 43 H 11.003311 12.152292 12.248381 11.207905 9.956668 44 H 7.008969 8.164308 8.484992 7.726785 6.498044 45 H 5.334368 6.431902 6.740064 6.042512 4.861869 46 H 6.414693 7.393625 7.255636 6.089185 4.861863 47 H 6.811109 7.960428 8.092333 7.110059 5.798239 48 H 7.818068 8.910432 8.888888 7.764416 6.488258 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789203 2.385327 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507259 5.412165 6.187467 6.972770 7.047311 33 H 3.029420 3.508819 3.876264 3.858914 3.416965 34 H 3.192587 3.612348 4.998957 5.878807 5.632094 35 H 2.761868 4.048085 5.009128 5.062327 4.101985 36 H 7.271813 8.289961 9.586954 10.019029 9.199575 37 H 8.272349 9.073367 10.446752 11.099617 10.461933 38 H 9.975248 10.539575 11.924866 12.764225 12.310569 39 H 8.075261 8.096829 9.378981 10.520027 10.510163 40 H 5.840306 6.067392 7.410415 8.422139 8.265145 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413271 3.873590 3.383488 2.165421 1.084906 44 H 2.739432 3.977597 4.907966 4.960374 4.030949 45 H 3.453173 4.465093 5.683940 6.108617 5.413811 46 H 3.330034 3.685496 4.786085 5.491238 5.257726 47 H 4.009207 4.748961 5.679617 6.002470 5.433547 48 H 2.665092 3.207631 3.966949 4.283537 3.885936 31 32 33 34 35 31 C 0.000000 32 H 6.363690 0.000000 33 H 2.966029 4.162851 0.000000 34 H 4.428286 4.985641 4.936332 0.000000 35 H 2.822196 7.099959 4.713772 3.478328 0.000000 36 H 7.829354 8.732013 8.488212 5.171440 5.219359 37 H 9.082480 8.325786 9.186831 5.558674 6.815437 38 H 10.966867 9.046365 10.806813 6.942777 8.936762 39 H 9.374296 7.324042 9.421205 4.961542 8.060671 40 H 7.073784 6.435867 7.515870 2.703063 5.604246 41 H 3.371248 5.057560 4.094102 3.176227 4.531430 42 H 3.392062 7.729858 4.620962 6.934221 6.071513 43 H 2.137773 7.851755 3.940311 6.552803 4.572824 44 H 2.797361 5.163325 2.684238 3.641853 2.564906 45 H 4.096421 4.613602 3.793020 2.552825 3.055646 46 H 4.260104 7.310221 6.158678 2.615569 3.063796 47 H 4.433334 8.529888 6.745869 3.862378 2.517328 48 H 3.079620 7.764980 5.621540 3.717255 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324858 0.000000 38 H 4.726967 2.462525 0.000000 39 H 6.304202 4.963924 4.307898 0.000000 40 H 4.757352 4.302271 4.962781 2.477742 0.000000 41 H 8.185446 8.731979 9.991562 7.243215 5.377455 42 H 11.087163 12.184140 13.834812 11.494581 9.442856 43 H 9.714938 11.114588 13.068603 11.478528 9.188246 44 H 5.965954 7.011555 8.965262 8.253420 6.074704 45 H 4.771305 5.428298 7.243949 6.627400 4.575240 46 H 5.813994 6.860851 8.424721 6.308637 3.967726 47 H 5.432697 7.011851 8.900477 7.515340 5.116988 48 H 6.732081 8.111635 9.907423 8.018030 5.634593 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523287 0.000000 44 H 4.465625 5.956989 4.509846 0.000000 45 H 4.539650 7.164244 6.067676 1.773165 0.000000 46 H 3.523847 6.455152 6.092755 4.758788 4.400553 47 H 4.916985 6.925716 6.014405 4.911370 4.844932 48 H 3.563093 5.188421 4.586176 4.420195 4.745674 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327059 0.0737500 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8660848798 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8116783823 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= 0.000027 0.000004 -0.000008 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 3267. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2583 447. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 210. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2199 1152. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000203 -0.000002975 -0.000001917 2 9 -0.000000541 -0.000001591 -0.000000789 3 9 0.000001976 0.000002647 0.000001380 4 8 0.000000615 0.000000612 0.000000689 5 7 -0.000001912 0.000000271 0.000000889 6 7 -0.000002577 0.000001724 0.000001426 7 7 -0.000002699 0.000002196 0.000002107 8 7 0.000000620 -0.000000879 -0.000000643 9 7 0.000000192 0.000001958 0.000001294 10 6 -0.000002640 0.000002276 0.000001630 11 6 -0.000002288 0.000001272 0.000001086 12 6 -0.000001406 -0.000000218 0.000000058 13 6 0.000000057 -0.000000280 -0.000000065 14 6 0.000000781 -0.000001282 -0.000001003 15 6 0.000002307 -0.000001304 -0.000001285 16 6 0.000000378 -0.000001489 -0.000001036 17 6 -0.000000278 -0.000002601 -0.000001444 18 6 -0.000000075 -0.000001365 -0.000001009 19 6 -0.000000007 0.000001413 0.000000803 20 6 0.000000024 -0.000000686 -0.000000503 21 6 -0.000000668 -0.000001119 -0.000000398 22 6 -0.000000880 -0.000000280 -0.000000080 23 6 0.000000251 0.000000647 0.000000361 24 6 0.000000850 0.000001086 0.000000547 25 6 0.000000793 0.000000447 0.000000124 26 6 0.000000446 0.000000197 -0.000000065 27 6 0.000001069 0.000001290 0.000000634 28 6 0.000001752 0.000001534 0.000000530 29 6 0.000001025 0.000000864 0.000000428 30 6 0.000000360 -0.000000188 -0.000000227 31 6 0.000000320 -0.000000613 -0.000000420 32 1 -0.000003061 0.000003027 0.000002492 33 1 -0.000002348 0.000000686 0.000000790 34 1 0.000000465 0.000000607 0.000000014 35 1 0.000000380 -0.000001967 -0.000001326 36 1 -0.000000765 -0.000003126 -0.000001912 37 1 -0.000001293 -0.000001910 -0.000000972 38 1 -0.000001242 -0.000000690 -0.000000211 39 1 0.000001380 0.000001947 0.000000965 40 1 0.000001344 0.000000694 0.000000231 41 1 0.000001460 0.000001855 0.000000891 42 1 0.000001384 0.000001146 0.000000444 43 1 0.000000185 -0.000000818 -0.000000554 44 1 -0.000001829 -0.000001009 -0.000000284 45 1 -0.000001717 -0.000000732 -0.000000155 46 1 0.000002690 -0.000000421 -0.000000757 47 1 0.000002735 -0.000001892 -0.000001697 48 1 0.000002588 -0.000000961 -0.000001062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003126 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 0.000000338 RMS 0.000000071 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= 1.18D-11 DEPred=-2.08D-11 R=-5.68D-01 Trust test=-5.68D-01 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-6.62583231D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.39759566D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002966 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 -0.00000 0.00000 -0.00000 -0.00000 3.27922 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R4 2.54429 -0.00000 0.00000 -0.00000 -0.00000 2.54428 R5 2.65515 -0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.84976 -0.00000 0.00000 -0.00000 -0.00000 1.84976 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54119 0.00000 0.00000 0.00000 0.00000 2.54119 R9 2.72580 -0.00000 0.00000 0.00000 0.00000 2.72580 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49830 0.00000 0.00000 0.00000 0.00000 2.49830 R13 2.46475 0.00000 0.00000 0.00000 0.00000 2.46475 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 -0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06555 -0.00000 0.00000 0.00000 0.00000 2.06555 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70029 -0.00000 0.00000 -0.00000 -0.00000 2.70029 R33 2.65167 0.00000 0.00000 0.00000 0.00000 2.65167 R34 2.65127 0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65140 0.00000 0.00000 0.00000 0.00000 2.65140 R38 2.05055 0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64971 0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 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 1.56443 -0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85047 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.03241 D103 0.00100 -0.00000 0.00000 0.00000 0.00000 0.00100 D104 3.13693 -0.00000 0.00000 0.00000 0.00000 3.13693 D105 -0.02773 0.00000 0.00000 0.00000 0.00000 -0.02773 D106 3.10240 0.00000 0.00000 0.00000 0.00000 3.10241 D107 -3.13141 0.00000 0.00000 -0.00000 -0.00000 -3.13141 D108 -0.00128 0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.13922 0.00000 0.00000 0.00000 0.00000 3.13922 D110 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D111 0.00334 0.00000 0.00000 0.00000 0.00000 0.00334 D112 -3.13584 -0.00000 0.00000 -0.00000 -0.00000 -3.13584 D113 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D114 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D115 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 D116 3.14016 -0.00000 0.00000 -0.00000 -0.00000 3.14016 D117 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D120 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D121 3.13079 -0.00000 0.00000 0.00000 0.00000 3.13079 D122 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000172 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.088653D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995441 7.984301 6.706313 2 9 0 -2.014304 10.796743 2.824213 3 9 0 2.463718 9.476345 0.054261 4 8 0 1.049214 8.394201 4.507365 5 7 0 1.083041 11.160031 5.095516 6 7 0 2.108684 10.875574 5.924574 7 7 0 2.700885 12.490025 4.453945 8 7 0 -0.529429 7.361504 6.476603 9 7 0 3.814989 4.264238 11.912594 10 6 0 3.051104 11.699977 5.501695 11 6 0 1.454094 12.114979 4.224473 12 6 0 -0.144469 10.404113 5.144603 13 6 0 -0.084091 9.167665 4.204838 14 6 0 -1.387654 8.322022 4.372603 15 6 0 -1.376628 7.099757 3.447386 16 6 0 -1.519681 7.874242 5.800089 17 6 0 -2.201414 7.296721 8.061958 18 6 0 -0.888166 7.035724 7.764633 19 6 0 3.016089 4.736460 11.211060 20 6 0 0.111764 6.450628 8.664181 21 6 0 -0.089865 6.417287 10.052421 22 6 0 0.857261 5.852833 10.892009 23 6 0 2.034531 5.316025 10.349379 24 6 0 2.251864 5.351058 8.964600 25 6 0 1.295159 5.914820 8.134203 26 6 0 0.062853 9.644522 2.768855 27 6 0 1.203640 9.323505 2.033378 28 6 0 1.350556 9.800486 0.738758 29 6 0 0.394163 10.599679 0.128419 30 6 0 -0.749355 10.926287 0.851616 31 6 0 -0.894021 10.448224 2.145028 32 1 0 4.024358 11.736121 5.972304 33 1 0 0.792827 12.501721 3.462245 34 1 0 0.850014 7.941971 5.352324 35 1 0 -2.242499 8.956747 4.125402 36 1 0 -2.739547 7.104413 8.979626 37 1 0 -0.985695 6.851833 10.484652 38 1 0 0.697471 5.832381 11.965091 39 1 0 3.163838 4.934683 8.549076 40 1 0 1.454580 5.937084 7.061519 41 1 0 1.972599 8.706125 2.481029 42 1 0 0.543369 10.955649 -0.885238 43 1 0 -1.529833 11.547840 0.425533 44 1 0 -0.974921 11.057099 4.874114 45 1 0 -0.276434 10.078956 6.177748 46 1 0 -0.498371 6.482906 3.651087 47 1 0 -2.273730 6.494761 3.601390 48 1 0 -1.346476 7.412750 2.400483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893174 0.000000 3 F 8.733751 5.428514 0.000000 4 O 4.621972 4.241503 4.796039 0.000000 5 N 5.414235 3.858023 5.491386 2.827877 0.000000 6 N 5.917995 5.159213 6.045202 3.047650 1.349147 7 N 7.604133 5.268419 5.338139 4.416633 2.190415 8 N 2.553793 5.229309 7.394454 2.726990 4.351583 9 N 9.344848 12.619546 13.023519 8.918718 10.074128 10 C 7.198476 5.800267 5.913045 3.990541 2.080815 11 C 6.558993 3.965887 5.037103 3.753418 1.344738 12 C 4.052465 3.005769 5.794391 2.422953 1.442429 13 C 4.016676 2.878496 4.879949 1.405044 2.474879 14 C 2.853986 2.985706 5.900305 2.441658 3.831609 15 C 3.744806 3.802983 5.648870 2.946837 5.025150 16 C 1.735287 4.200178 7.172778 2.922450 4.250529 17 C 1.714940 6.302311 9.520369 4.940261 5.874742 18 C 2.541740 6.310403 8.754518 4.026003 5.293369 19 C 8.184113 11.505263 12.134488 7.885886 9.077380 20 C 3.979966 7.583805 9.424297 4.683526 5.988091 21 C 4.700463 8.667762 10.762984 5.996111 6.959903 22 C 6.075073 9.888248 11.539815 6.874524 7.862357 23 C 6.759604 10.151820 11.112241 6.676462 7.915858 24 C 6.290313 9.249866 9.821253 5.529379 7.076732 25 C 4.973014 7.936102 8.907046 4.400202 6.065547 26 C 5.254814 2.375976 3.627872 2.357674 2.958193 27 C 6.423555 3.626432 2.351183 2.647275 3.572682 28 C 7.602495 4.082149 1.346377 4.033713 4.571791 29 C 7.848458 3.620339 2.355936 4.946553 5.045849 30 C 6.926590 2.346917 3.614131 4.796958 4.628498 31 C 5.593943 1.355652 4.073115 3.684536 3.622268 32 H 7.993278 6.874470 6.524218 4.708074 3.122816 33 H 6.729193 3.345747 4.853775 4.246143 2.133525 34 H 4.077083 4.769212 5.746983 0.978850 3.236690 35 H 2.858963 2.265115 6.244409 3.361209 4.105459 36 H 2.451049 7.214457 10.600103 6.001616 6.793124 37 H 4.426897 8.677711 11.295113 6.499825 7.202988 38 H 6.776659 10.749617 12.580381 7.893309 8.701930 39 H 7.115663 9.692830 9.658092 5.724974 7.416991 40 H 4.911206 7.321488 7.914947 3.567274 5.593066 41 H 6.561666 4.514848 2.592999 2.248548 3.694389 42 H 8.887278 4.508544 2.599758 5.991415 6.008530 43 H 7.368514 2.559790 4.514131 5.766998 5.365281 44 H 4.108715 2.313048 6.128132 3.364916 2.072396 45 H 3.472745 3.844686 6.735627 2.717706 2.046490 46 H 4.221841 4.646608 5.538214 2.604089 5.144195 47 H 3.518542 4.379309 6.626868 3.933271 5.938440 48 H 4.646065 3.475190 4.927551 3.337892 5.216116 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428664 6.389664 0.000000 9 N 9.081719 11.159581 7.616891 0.000000 10 C 1.321598 1.358164 5.709029 9.847506 0.000000 11 C 2.203397 1.322046 5.621564 11.239002 2.086615 12 C 2.430500 3.595007 3.343634 9.958970 3.466765 13 C 3.268441 4.342375 2.936232 9.932569 4.233661 14 C 4.599306 5.839093 2.466974 10.019210 5.691045 15 C 5.704441 6.833320 3.156328 10.327284 6.707236 16 C 4.710469 6.397713 1.304290 8.879952 5.968028 17 C 5.996128 8.001294 2.305012 7.760184 7.316594 18 C 5.206859 7.320611 1.376171 6.856121 6.511067 19 C 8.152241 10.289593 6.471216 1.163350 9.004923 20 C 5.574342 7.804099 2.454857 5.389467 6.796816 21 C 6.461352 8.718336 3.724412 4.831536 7.647327 22 C 7.174217 9.428676 4.867731 3.509043 8.249698 23 C 7.105841 9.309481 5.075063 2.592283 8.080118 24 C 6.307340 8.456505 4.238822 3.509303 7.275938 25 C 5.491208 7.665096 2.858261 4.832204 6.594050 26 C 3.957205 4.230322 4.394356 11.253175 4.541250 27 C 4.285957 4.257667 5.157056 11.402379 4.592381 28 C 5.350071 4.781174 6.511977 12.711337 5.402361 29 C 6.050711 5.254002 7.185975 13.809657 6.094430 30 C 5.822874 5.227447 6.663071 13.695304 6.055189 31 C 4.846012 4.735335 5.331351 12.482860 5.328988 32 H 2.100625 2.150666 6.334711 9.547771 1.081667 33 H 3.230928 2.150416 6.103814 12.181871 3.146738 34 H 3.243107 4.991753 1.871847 8.084179 4.357719 35 H 5.084457 6.085149 3.317764 10.924887 6.118964 36 H 6.860055 8.892970 3.349007 7.722101 8.169875 37 H 6.823488 9.041544 4.066006 5.637484 8.039285 38 H 7.994571 10.235000 5.828122 3.490093 9.041226 39 H 6.579935 8.606255 4.881068 3.490952 7.420812 40 H 5.109714 7.161966 2.511451 5.648263 6.180039 41 H 4.072227 4.329053 4.902321 10.586745 4.387568 42 H 6.987858 5.959534 8.262292 14.807531 6.901860 43 H 6.627986 5.917329 7.425743 14.614053 6.839265 44 H 3.262674 3.967540 4.052637 10.891575 4.125049 45 H 2.527348 4.201093 2.745518 9.134503 3.762614 46 H 5.591155 6.853124 2.959128 9.580191 6.575816 47 H 6.617723 7.836889 3.472848 10.541529 7.685004 48 H 6.028971 6.810033 4.157516 11.270941 6.880155 11 12 13 14 15 11 C 0.000000 12 C 2.515771 0.000000 13 C 3.324614 1.554222 0.000000 14 C 4.741729 2.544915 1.562860 0.000000 15 C 5.811136 3.913761 2.553552 1.532997 0.000000 16 C 5.413848 2.953154 2.505731 1.501884 2.481028 17 C 7.162726 4.732639 4.781303 3.914689 4.691837 18 C 6.619497 4.331707 4.226564 3.661955 4.345263 19 C 10.280796 8.883317 8.850641 8.888965 9.227988 20 C 7.321047 5.299352 5.225552 4.916098 5.463664 21 C 8.295329 6.323326 6.462108 6.129650 6.763728 22 C 9.166609 7.399344 7.522799 7.323878 7.871943 23 C 9.169359 7.597787 7.555069 7.514600 7.902861 24 C 8.297944 6.772604 6.532879 6.569563 6.831073 25 C 7.331660 5.582472 5.284245 5.209774 5.523475 26 C 3.187089 2.502826 1.520208 2.534755 3.001389 27 C 3.557521 3.558768 2.529382 3.631768 3.688124 28 C 4.185429 4.691581 3.804259 4.784190 4.697674 29 C 4.494135 5.048808 4.347020 5.135726 5.138161 30 C 4.200517 4.366725 3.844401 4.425716 4.666243 31 C 3.551874 3.092123 2.557075 3.118733 3.625090 32 H 3.131246 4.454038 5.157543 6.595831 7.552597 33 H 1.080664 2.847597 3.526522 4.801368 5.821338 34 H 4.364740 2.663510 1.921354 2.472135 3.048942 35 H 4.863028 2.745062 2.170143 1.093044 2.158205 36 H 8.081082 5.685935 5.840125 4.953267 5.697653 37 H 8.534818 6.468577 6.753668 6.299220 7.052475 38 H 9.998034 8.254009 8.482717 8.257841 8.857732 39 H 8.554652 7.242237 6.880377 7.045074 7.164539 40 H 6.798178 5.117213 4.578732 4.582193 4.735979 41 H 3.863772 3.802599 2.722959 3.875162 3.838174 42 H 5.318140 6.093955 5.431341 6.189485 6.109495 43 H 4.863888 5.049451 4.694523 5.099556 5.379638 44 H 2.727867 1.090508 2.193507 2.811140 4.225811 45 H 3.309895 1.091115 2.181702 2.753212 4.188189 46 H 5.988418 4.210903 2.772400 2.166508 1.092399 47 H 6.772869 4.711506 3.507575 2.172276 1.092945 48 H 5.768976 4.233587 2.815855 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726416 6.610153 5.692775 0.000000 20 C 3.590448 2.535615 1.466761 4.226117 0.000000 21 C 4.716930 3.032159 2.500745 3.716796 1.403202 22 C 5.971901 4.410158 3.771767 2.451249 2.424116 23 C 6.314502 5.205639 4.263852 1.428932 2.797185 24 C 5.532192 4.942879 3.760029 2.451194 2.424734 25 C 4.148585 3.760438 2.481919 3.717146 1.402993 26 C 3.850543 6.217396 5.715598 10.202034 6.705089 27 C 4.868773 7.214293 6.515894 10.419012 7.308431 28 C 6.129090 8.515550 7.875195 11.751063 8.693014 29 C 6.577130 8.977059 8.523960 12.809245 9.494925 30 C 5.864790 8.201905 7.933823 12.641622 9.044845 31 C 4.514012 6.830176 6.574583 11.406408 7.713089 32 H 6.758708 7.926864 7.031292 8.800933 7.105704 33 H 5.676863 7.564051 7.156354 11.193137 8.008728 34 H 2.412579 4.131547 3.108342 7.020824 3.706416 35 H 2.121051 4.272452 4.332268 9.781110 5.694182 36 H 3.491442 1.081058 2.215522 6.611645 2.942264 37 H 4.824479 2.746880 2.727973 4.584402 2.163215 38 H 6.862377 5.077625 4.648240 2.673125 3.409001 39 H 6.175216 5.882384 4.631249 2.673440 3.409764 40 H 3.766963 4.026882 2.681387 4.593311 2.152999 41 H 4.889192 7.110243 6.236239 9.646789 6.839688 42 H 7.644922 10.048577 9.603924 13.824365 10.567540 43 H 6.510090 8.765729 8.639057 13.542078 9.826074 44 H 3.359281 5.080067 4.953189 9.799772 6.063421 45 H 2.559111 3.872548 3.486213 8.044700 4.415633 46 H 2.756284 4.797752 4.168789 8.517904 5.050190 47 H 2.702931 4.532662 4.420974 9.432968 5.596819 48 H 3.435156 5.726838 5.396878 10.189248 6.502773 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411227 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967980 8.999645 8.949175 7.849386 6.649528 27 C 8.626953 9.520550 9.268557 8.057354 6.989105 28 C 10.013250 10.904853 10.627429 9.395438 8.354285 29 C 10.780191 11.772929 11.622212 10.444002 9.319457 30 C 10.267464 11.363566 11.376842 10.291307 9.073639 31 C 8.911902 10.034654 10.110749 9.076577 7.823969 32 H 7.865379 8.297414 8.020962 7.270805 6.783059 33 H 9.012764 9.970620 10.030387 9.139841 8.091156 34 H 5.029807 5.920529 5.767949 4.661176 3.470786 35 H 6.797959 8.064103 8.383658 7.524502 6.151328 36 H 2.940042 4.261536 5.278861 5.290432 4.290540 37 H 1.085433 2.135515 3.390983 3.878746 3.406596 38 H 2.149492 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144949 1.084694 41 H 8.174259 8.951527 8.567820 7.305556 6.341032 42 H 11.858757 12.839034 12.658812 11.460790 10.359801 43 H 11.003320 12.152301 12.248384 11.207899 9.956661 44 H 7.008998 8.164334 8.485002 7.726780 6.498038 45 H 5.334390 6.431923 6.740072 6.042504 4.861857 46 H 6.414691 7.393624 7.255640 6.089195 4.861872 47 H 6.811099 7.960420 8.092335 7.110069 5.798250 48 H 7.818067 8.910432 8.888892 7.764422 6.488265 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507303 5.412236 6.187561 6.972862 7.047383 33 H 3.029396 3.508772 3.876225 3.858898 3.416973 34 H 3.192587 3.612352 4.998961 5.878808 5.632094 35 H 2.761866 4.048080 5.009122 5.062320 4.101980 36 H 7.271814 8.289961 9.586953 10.019027 9.199573 37 H 8.272369 9.073389 10.446774 11.099636 10.461951 38 H 9.975265 10.539596 11.924887 12.764244 12.310585 39 H 8.075249 8.096818 9.378971 10.520016 10.510151 40 H 5.840288 6.067373 7.410398 8.422122 8.265129 41 H 2.147221 1.082981 2.149436 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383489 2.165420 1.084906 44 H 2.739428 3.977594 4.907962 4.960367 4.030940 45 H 3.453173 4.465101 5.683948 6.108620 5.413807 46 H 3.330034 3.685489 4.786077 5.491232 5.257725 47 H 4.009205 4.748953 5.679606 6.002461 5.433544 48 H 2.665091 3.207622 3.966938 4.283528 3.885934 31 32 33 34 35 31 C 0.000000 32 H 6.363739 0.000000 33 H 2.966036 4.162851 0.000000 34 H 4.428285 4.985620 4.936293 0.000000 35 H 2.822193 7.099962 4.713791 3.478325 0.000000 36 H 7.829353 8.731960 8.488233 5.171439 5.219357 37 H 9.082498 8.325754 9.186870 5.558690 6.815445 38 H 10.966882 9.046316 10.806830 6.942790 8.936767 39 H 9.374283 7.323920 9.421126 4.961531 8.060668 40 H 7.073768 6.435758 7.515793 2.703039 5.604243 41 H 3.371248 5.057627 4.094044 3.176233 4.531426 42 H 3.392061 7.729961 4.620949 6.934224 6.071506 43 H 2.137773 7.851824 3.940337 6.552803 4.572820 44 H 2.797353 5.163321 2.684258 3.641854 2.564917 45 H 4.096414 4.613590 3.793029 2.552825 3.055632 46 H 4.260106 7.310226 6.158652 2.615573 3.063796 47 H 4.433334 8.529888 6.745866 3.862378 2.517328 48 H 3.079622 7.765004 5.621528 3.717258 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324844 0.000000 38 H 4.726961 2.462524 0.000000 39 H 6.304210 4.963924 4.307898 0.000000 40 H 4.757362 4.302272 4.962781 2.477741 0.000000 41 H 8.185448 8.732003 9.991586 7.243205 5.377436 42 H 11.087159 12.184160 13.834832 11.494571 9.442841 43 H 9.714935 11.114605 13.068617 11.478516 9.188232 44 H 5.965976 7.011600 8.965297 8.253403 6.074683 45 H 4.771305 5.428333 7.243979 6.627383 4.575211 46 H 5.813989 6.860846 8.424718 6.308650 3.967743 47 H 5.432687 7.011835 8.900465 7.515357 5.117010 48 H 6.732076 8.111632 9.907422 8.018039 5.634603 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465625 5.956981 4.509836 0.000000 45 H 4.539663 7.164247 6.067669 1.773165 0.000000 46 H 3.523837 6.455146 6.092755 4.758796 4.400551 47 H 4.916975 6.925706 6.014404 4.911380 4.844921 48 H 3.563083 5.188411 4.586176 4.420201 4.745669 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327057 0.0737501 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8659390682 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8115326333 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= -0.000028 -0.000004 0.000008 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 3.66D-15 for 2007. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2391 71. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2007. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3619 723. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000232 -0.000003056 -0.000001845 2 9 -0.000000485 -0.000001587 -0.000001070 3 9 0.000002248 0.000002610 0.000001213 4 8 0.000000636 0.000000902 0.000000033 5 7 -0.000002180 0.000001119 0.000000730 6 7 -0.000001918 0.000001140 0.000001205 7 7 -0.000002949 0.000002140 0.000001672 8 7 0.000000254 -0.000000898 -0.000000650 9 7 0.000000065 0.000001987 0.000001177 10 6 -0.000002793 0.000002320 0.000002261 11 6 -0.000002464 0.000000981 0.000001199 12 6 -0.000001438 -0.000000491 0.000000004 13 6 0.000000193 -0.000000046 -0.000000188 14 6 0.000000737 -0.000001309 -0.000000920 15 6 0.000002282 -0.000000993 -0.000000999 16 6 0.000000359 -0.000001765 -0.000001165 17 6 -0.000000448 -0.000002495 -0.000001670 18 6 0.000000107 -0.000001410 -0.000000759 19 6 0.000000212 0.000001394 0.000000937 20 6 0.000000030 -0.000000665 -0.000000375 21 6 -0.000000718 -0.000001001 -0.000000696 22 6 -0.000000462 -0.000000482 -0.000000167 23 6 -0.000000085 0.000000750 0.000000503 24 6 0.000000747 0.000001101 0.000000565 25 6 0.000000744 0.000000373 0.000000122 26 6 0.000000581 0.000000150 0.000000120 27 6 0.000001269 0.000001224 0.000000556 28 6 0.000001184 0.000001630 0.000000949 29 6 0.000001216 0.000000854 0.000000272 30 6 0.000000540 -0.000000250 -0.000000214 31 6 0.000000009 -0.000000460 -0.000000335 32 1 -0.000002947 0.000003079 0.000002473 33 1 -0.000002245 0.000000700 0.000000914 34 1 0.000000637 0.000000303 0.000000359 35 1 0.000000329 -0.000002008 -0.000001323 36 1 -0.000000633 -0.000003160 -0.000001844 37 1 -0.000001300 -0.000001858 -0.000000963 38 1 -0.000001221 -0.000000670 -0.000000216 39 1 0.000001373 0.000001917 0.000001002 40 1 0.000001316 0.000000719 0.000000194 41 1 0.000001454 0.000001828 0.000000938 42 1 0.000001347 0.000001136 0.000000522 43 1 0.000000125 -0.000000816 -0.000000542 44 1 -0.000001831 -0.000001039 -0.000000351 45 1 -0.000001696 -0.000000525 -0.000000034 46 1 0.000002731 -0.000000443 -0.000000763 47 1 0.000002719 -0.000001969 -0.000001739 48 1 0.000002605 -0.000000963 -0.000001093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003160 RMS 0.000001348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000389 RMS 0.000000074 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= 2.27D-12 DEPred=-2.09D-11 R=-1.09D-01 Trust test=-1.09D-01 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-7.11965011D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.39759517D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002973 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 0.00000 0.00000 0.00000 0.00000 3.27922 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R4 2.54428 0.00000 0.00000 0.00000 0.00000 2.54429 R5 2.65515 0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.84976 0.00000 0.00000 0.00000 0.00000 1.84976 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54119 -0.00000 0.00000 -0.00000 -0.00000 2.54119 R9 2.72580 0.00000 0.00000 -0.00000 -0.00000 2.72580 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49830 -0.00000 0.00000 -0.00000 -0.00000 2.49830 R13 2.46475 -0.00000 0.00000 -0.00000 -0.00000 2.46475 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06076 -0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06555 0.00000 0.00000 -0.00000 -0.00000 2.06555 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70029 0.00000 0.00000 0.00000 0.00000 2.70029 R33 2.65167 -0.00000 0.00000 -0.00000 -0.00000 2.65167 R34 2.65127 -0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65140 -0.00000 0.00000 -0.00000 -0.00000 2.65140 R38 2.05055 -0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64971 -0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 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 1.56443 0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85047 0.00000 0.00000 0.00000 0.00000 1.85047 A3 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11243 0.00000 0.00000 0.00000 0.00000 2.11244 A5 2.25108 -0.00000 0.00000 -0.00000 -0.00000 2.25108 A6 1.78642 -0.00000 0.00000 -0.00000 -0.00000 1.78642 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96125 0.00000 0.00000 0.00000 0.00000 1.96125 A9 2.01067 -0.00000 0.00000 0.00000 0.00000 2.01067 A10 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15103 -0.00000 0.00000 -0.00000 -0.00000 2.15103 A12 1.92756 0.00000 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 1.94258 -0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90267 -0.00000 0.00000 -0.00000 -0.00000 1.90267 A17 1.86640 0.00000 0.00000 0.00000 0.00000 1.86640 A18 1.93475 0.00000 0.00000 -0.00000 -0.00000 1.93474 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89779 -0.00000 0.00000 -0.00000 -0.00000 1.89779 A21 1.91674 0.00000 0.00000 0.00000 0.00000 1.91674 A22 1.93029 0.00000 0.00000 -0.00000 -0.00000 1.93029 A23 1.87349 -0.00000 0.00000 -0.00000 -0.00000 1.87349 A24 1.91044 -0.00000 0.00000 -0.00000 -0.00000 1.91044 A25 1.90219 0.00000 0.00000 -0.00000 -0.00000 1.90219 A26 1.93023 0.00000 0.00000 0.00000 0.00000 1.93024 A27 1.93973 -0.00000 0.00000 -0.00000 -0.00000 1.93973 A28 1.91418 0.00000 0.00000 0.00000 0.00000 1.91418 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91405 -0.00000 0.00000 -0.00000 -0.00000 1.91405 A31 1.90935 0.00000 0.00000 -0.00000 -0.00000 1.90935 A32 1.89582 -0.00000 0.00000 0.00000 0.00000 1.89582 A33 1.92139 -0.00000 0.00000 0.00000 0.00000 1.92139 A34 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A35 1.92829 -0.00000 0.00000 0.00000 0.00000 1.92829 A36 1.89764 -0.00000 0.00000 -0.00000 -0.00000 1.89764 A37 1.89452 -0.00000 0.00000 -0.00000 -0.00000 1.89452 A38 1.89240 -0.00000 0.00000 -0.00000 -0.00000 1.89240 A39 1.98203 -0.00000 0.00000 -0.00000 -0.00000 1.98203 A40 2.15581 0.00000 0.00000 0.00000 0.00000 2.15582 A41 2.14534 0.00000 0.00000 -0.00000 -0.00000 2.14534 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10815 0.00000 0.00000 0.00000 0.00000 2.10815 A44 2.24822 -0.00000 0.00000 -0.00000 -0.00000 2.24822 A45 1.99045 -0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08372 0.00000 0.00000 -0.00000 -0.00000 2.08372 A47 2.20894 0.00000 0.00000 0.00000 0.00000 2.20895 A48 2.11562 0.00000 0.00000 0.00000 0.00000 2.11562 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07813 0.00000 0.00000 0.00000 0.00000 2.07813 A51 2.10696 -0.00000 0.00000 -0.00000 -0.00000 2.10696 A52 2.09791 -0.00000 0.00000 -0.00000 -0.00000 2.09791 A53 2.07814 0.00000 0.00000 0.00000 0.00000 2.07814 A54 2.08860 0.00000 0.00000 -0.00000 -0.00000 2.08860 A55 2.10152 -0.00000 0.00000 -0.00000 -0.00000 2.10152 A56 2.09302 -0.00000 0.00000 0.00000 0.00000 2.09302 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09348 -0.00000 0.00000 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D121 3.13079 0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000173 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.121020D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995442 7.984301 6.706317 2 9 0 -2.014302 10.796733 2.824208 3 9 0 2.463748 9.476364 0.054288 4 8 0 1.049215 8.394193 4.507370 5 7 0 1.083031 11.160041 5.095506 6 7 0 2.108705 10.875576 5.924524 7 7 0 2.700841 12.490065 4.453910 8 7 0 -0.529433 7.361493 6.476605 9 7 0 3.814983 4.264220 11.912592 10 6 0 3.051101 11.700001 5.501634 11 6 0 1.454046 12.115011 4.224471 12 6 0 -0.144468 10.404106 5.144610 13 6 0 -0.084089 9.167660 4.204845 14 6 0 -1.387653 8.322017 4.372606 15 6 0 -1.376625 7.099754 3.447388 16 6 0 -1.519683 7.874235 5.800091 17 6 0 -2.201416 7.296722 8.061962 18 6 0 -0.888169 7.035719 7.764636 19 6 0 3.016083 4.736445 11.211059 20 6 0 0.111760 6.450621 8.664184 21 6 0 -0.089853 6.417309 10.052427 22 6 0 0.857272 5.852852 10.892014 23 6 0 2.034525 5.316012 10.349379 24 6 0 2.251843 5.351016 8.964598 25 6 0 1.295139 5.914781 8.134202 26 6 0 0.062861 9.644520 2.768863 27 6 0 1.203655 9.323511 2.033395 28 6 0 1.350579 9.800496 0.738777 29 6 0 0.394188 10.599688 0.128433 30 6 0 -0.749337 10.926287 0.851622 31 6 0 -0.894013 10.448220 2.145032 32 1 0 4.024370 11.736146 5.972212 33 1 0 0.792751 12.501761 3.462271 34 1 0 0.850017 7.941961 5.352328 35 1 0 -2.242498 8.956742 4.125405 36 1 0 -2.739546 7.104416 8.979633 37 1 0 -0.985669 6.851881 10.484660 38 1 0 0.697494 5.832423 11.965098 39 1 0 3.163804 4.934616 8.549071 40 1 0 1.454547 5.937025 7.061515 41 1 0 1.972612 8.706132 2.481050 42 1 0 0.543400 10.955662 -0.885221 43 1 0 -1.529815 11.547838 0.425535 44 1 0 -0.974931 11.057083 4.874129 45 1 0 -0.276418 10.078950 6.177758 46 1 0 -0.498368 6.482902 3.651091 47 1 0 -2.273727 6.494757 3.601388 48 1 0 -1.346469 7.412748 2.400486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893176 0.000000 3 F 8.733756 5.428514 0.000000 4 O 4.621973 4.241505 4.796033 0.000000 5 N 5.414238 3.858012 5.491359 2.827890 0.000000 6 N 5.918022 5.159202 6.045124 3.047640 1.349147 7 N 7.604136 5.268384 5.338097 4.416661 2.190415 8 N 2.553793 5.229312 7.394455 2.726992 4.351602 9 N 9.344848 12.619548 13.023503 8.918714 10.074153 10 C 7.198497 5.800242 5.912962 3.990548 2.080816 11 C 6.558983 3.965858 5.037100 3.753452 1.344738 12 C 4.052461 3.005778 5.794383 2.422954 1.442429 13 C 4.016675 2.878500 4.879948 1.405044 2.474880 14 C 2.853987 2.985706 5.900312 2.441659 3.831611 15 C 3.744811 3.802978 5.648882 2.946834 5.025150 16 C 1.735287 4.200181 7.172782 2.922452 4.250539 17 C 1.714940 6.302314 9.520370 4.940261 5.874751 18 C 2.541740 6.310406 8.754517 4.026003 5.293385 19 C 8.184113 11.505265 12.134473 7.885883 9.077405 20 C 3.979965 7.583808 9.424292 4.683525 5.988111 21 C 4.700464 8.667756 10.762968 5.996100 6.959902 22 C 6.075075 9.888244 11.539796 6.874513 7.862361 23 C 6.759603 10.151822 11.112230 6.676459 7.915883 24 C 6.290311 9.249876 9.821253 5.529387 7.076777 25 C 4.973012 7.936113 8.907049 4.400213 6.065593 26 C 5.254815 2.375976 3.627872 2.357672 2.958179 27 C 6.423558 3.626433 2.351183 2.647269 3.572663 28 C 7.602499 4.082148 1.346378 4.033708 4.571764 29 C 7.848464 3.620339 2.355936 4.946549 5.045821 30 C 6.926595 2.346916 3.614131 4.796955 4.628473 31 C 5.593945 1.355652 4.073115 3.684535 3.622250 32 H 7.993310 6.874444 6.524107 4.708074 3.122817 33 H 6.729167 3.345713 4.853824 4.246189 2.133525 34 H 4.077086 4.769217 5.746977 0.978850 3.236710 35 H 2.858964 2.265116 6.244417 3.361210 4.105456 36 H 2.451050 7.214460 10.600103 6.001615 6.793132 37 H 4.426899 8.677699 11.295089 6.499806 7.202968 38 H 6.776661 10.749608 12.580356 7.893294 8.701922 39 H 7.115661 9.692845 9.658099 5.724990 7.417051 40 H 4.911202 7.321506 7.914963 3.567300 5.593131 41 H 6.561668 4.514848 2.592999 2.248542 3.694375 42 H 8.887285 4.508543 2.599758 5.991411 6.008500 43 H 7.368519 2.559789 4.514131 5.766996 5.365257 44 H 4.108694 2.313060 6.128136 3.364916 2.072394 45 H 3.472754 3.844704 6.735615 2.717703 2.046492 46 H 4.221846 4.646603 5.538225 2.604085 5.144200 47 H 3.518550 4.379304 6.626882 3.933269 5.938442 48 H 4.646070 3.475182 4.927566 3.337888 5.216111 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428695 6.389696 0.000000 9 N 9.081760 11.159650 7.616889 0.000000 10 C 1.321598 1.358164 5.709066 9.847575 0.000000 11 C 2.203397 1.322046 5.621585 11.239045 2.086615 12 C 2.430501 3.595007 3.343636 9.958967 3.466766 13 C 3.268428 4.342378 2.936233 9.932565 4.233654 14 C 4.599308 5.839094 2.466973 10.019207 5.691046 15 C 5.704433 6.833320 3.156326 10.327279 6.707231 16 C 4.710492 6.397727 1.304289 8.879951 5.968050 17 C 5.996164 8.001311 2.305012 7.760184 7.316630 18 C 5.206897 7.320642 1.376171 6.856120 6.511110 19 C 8.152283 10.289659 6.471215 1.163350 9.004992 20 C 5.574384 7.804142 2.454857 5.389467 6.796870 21 C 6.461377 8.718356 3.724408 4.831537 7.647362 22 C 7.174245 9.428707 4.867729 3.509043 8.249741 23 C 7.105885 9.309542 5.075062 2.592283 8.080184 24 C 6.307401 8.456591 4.238823 3.509302 7.276025 25 C 5.491271 7.665175 2.858263 4.832204 6.594133 26 C 3.957168 4.230302 4.394356 11.253169 4.541213 27 C 4.285897 4.257644 5.157056 11.402368 4.592325 28 C 5.350002 4.781129 6.511977 12.711324 5.402286 29 C 6.050649 5.253943 7.185977 13.809648 6.094355 30 C 5.822827 5.227390 6.663073 13.695298 6.055127 31 C 4.845979 4.735295 5.331353 12.482857 5.328945 32 H 2.100625 2.150666 6.334755 9.547860 1.081667 33 H 3.230929 2.150416 6.103829 12.181908 3.146738 34 H 3.243116 4.991789 1.871850 8.084174 4.357743 35 H 5.084459 6.085136 3.317763 10.924885 6.118959 36 H 6.860093 8.892986 3.349006 7.722099 8.169912 37 H 6.823497 9.041539 4.066001 5.637485 8.039299 38 H 7.994588 10.235016 5.828118 3.490094 9.041255 39 H 6.580007 8.606364 4.881070 3.490951 7.420917 40 H 5.109791 7.162067 2.511455 5.648263 6.180138 41 H 4.072164 4.329046 4.902320 10.586732 4.387518 42 H 6.987791 5.959468 8.262294 14.807520 6.901776 43 H 6.627944 5.917266 7.425745 14.614048 6.839205 44 H 3.262681 3.967533 4.052627 10.891566 4.125050 45 H 2.527361 4.201095 2.745523 9.134493 3.762623 46 H 5.591146 6.853135 2.959124 9.580185 6.575816 47 H 6.617722 7.836890 3.472847 10.541526 7.685004 48 H 6.028951 6.810023 4.157514 11.270935 6.880136 11 12 13 14 15 11 C 0.000000 12 C 2.515770 0.000000 13 C 3.324624 1.554222 0.000000 14 C 4.741729 2.544915 1.562861 0.000000 15 C 5.811140 3.913760 2.553551 1.532996 0.000000 16 C 5.413855 2.953155 2.505732 1.501884 2.481028 17 C 7.162727 4.732633 4.781301 3.914689 4.691841 18 C 6.619513 4.331704 4.226563 3.661955 4.345264 19 C 10.280837 8.883314 8.850637 8.888963 9.227984 20 C 7.321072 5.299349 5.225549 4.916096 5.463664 21 C 8.295330 6.323306 6.462096 6.129646 6.763730 22 C 9.166618 7.399327 7.522788 7.323874 7.871944 23 C 9.169397 7.597785 7.555066 7.514598 7.902857 24 C 8.298006 6.772616 6.532885 6.569563 6.831066 25 C 7.331719 5.582488 5.284254 5.209775 5.523468 26 C 3.187086 2.502824 1.520208 2.534757 3.001391 27 C 3.557525 3.558761 2.529381 3.631773 3.688132 28 C 4.185420 4.691575 3.804258 4.784196 4.697683 29 C 4.494110 5.048805 4.347020 5.135732 5.138169 30 C 4.200484 4.366725 3.844402 4.425720 4.666246 31 C 3.551850 3.092125 2.557077 3.118735 3.625089 32 H 3.131246 4.454039 5.157533 6.595832 7.552590 33 H 1.080664 2.847595 3.526542 4.801368 5.821348 34 H 4.364774 2.663514 1.921356 2.472137 3.048941 35 H 4.863014 2.745063 2.170144 1.093044 2.158205 36 H 8.081079 5.685929 5.840123 4.953268 5.697658 37 H 8.534794 6.468544 6.753648 6.299213 7.052480 38 H 9.998029 8.253984 8.482700 8.257836 8.857735 39 H 8.554736 7.242261 6.880390 7.045076 7.164529 40 H 6.798260 5.117245 4.578752 4.582196 4.735967 41 H 3.863791 3.802591 2.722957 3.875166 3.838183 42 H 5.318112 6.093951 5.431341 6.189491 6.109503 43 H 4.863848 5.049453 4.694524 5.099559 5.379639 44 H 2.727855 1.090508 2.193504 2.811130 4.225802 45 H 3.309891 1.091115 2.181703 2.753222 4.188196 46 H 5.988433 4.210901 2.772398 2.166508 1.092399 47 H 6.772870 4.711506 3.507575 2.172276 1.092945 48 H 5.768975 4.233586 2.815853 2.172032 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726414 6.610153 5.692775 0.000000 20 C 3.590448 2.535615 1.466760 4.226117 0.000000 21 C 4.716927 3.032163 2.500745 3.716796 1.403202 22 C 5.971899 4.410161 3.771767 2.451249 2.424116 23 C 6.314501 5.205639 4.263852 1.428932 2.797185 24 C 5.532191 4.942877 3.760028 2.451194 2.424733 25 C 4.148585 3.760435 2.481918 3.717146 1.402993 26 C 3.850545 6.217395 5.715597 10.202029 6.705087 27 C 4.868775 7.214292 6.515892 10.419002 7.308427 28 C 6.129094 8.515550 7.875194 11.751052 8.693009 29 C 6.577135 8.977061 8.523961 12.809237 9.494923 30 C 5.864793 8.201907 7.933824 12.641617 9.044844 31 C 4.514014 6.830177 6.574584 11.406405 7.713088 32 H 6.758736 7.926913 7.031347 8.801022 7.105773 33 H 5.676861 7.564035 7.156358 11.193170 8.008742 34 H 2.412583 4.131549 3.108343 7.020820 3.706415 35 H 2.121051 4.272452 4.332268 9.781109 5.694181 36 H 3.491443 1.081058 2.215521 6.611643 2.942262 37 H 4.824475 2.746887 2.727972 4.584403 2.163214 38 H 6.862374 5.077629 4.648240 2.673125 3.409001 39 H 6.175217 5.882380 4.631248 2.673439 3.409764 40 H 3.766964 4.026876 2.681386 4.593311 2.152999 41 H 4.889194 7.110241 6.236236 9.646777 6.839682 42 H 7.644927 10.048579 9.603925 13.824356 10.567538 43 H 6.510093 8.765732 8.639058 13.542075 9.826074 44 H 3.359268 5.080046 4.953174 9.799763 6.063408 45 H 2.559123 3.872549 3.486212 8.044691 4.415628 46 H 2.756283 4.797756 4.168790 8.517899 5.050188 47 H 2.702931 4.532670 4.420978 9.432966 5.596820 48 H 3.435155 5.726841 5.396879 10.189243 6.502772 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411227 1.403059 0.000000 24 C 2.793545 2.431378 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967968 8.999633 8.949171 7.849391 6.649535 27 C 8.626938 9.520535 9.268549 8.057356 6.989110 28 C 10.013235 10.904836 10.627420 9.395439 8.354290 29 C 10.780178 11.772916 11.622206 10.444005 9.319463 30 C 10.267454 11.363555 11.376839 10.291312 9.073646 31 C 8.911892 10.034644 10.110747 9.076584 7.823977 32 H 7.865432 8.297476 8.021047 7.270909 6.783155 33 H 9.012752 9.970618 10.030416 9.139896 8.091207 34 H 5.029796 5.920519 5.767945 4.661181 3.470795 35 H 6.797955 8.064099 8.383657 7.524503 6.151330 36 H 2.940047 4.261539 5.278859 5.290426 4.290533 37 H 1.085433 2.135516 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878755 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144950 1.084695 41 H 8.174242 8.951508 8.567809 7.305557 6.341036 42 H 11.858744 12.839020 12.658805 11.460792 10.359806 43 H 11.003311 12.152292 12.248381 11.207904 9.956668 44 H 7.008968 8.164308 8.484992 7.726785 6.498043 45 H 5.334368 6.431902 6.740064 6.042511 4.861869 46 H 6.414693 7.393625 7.255636 6.089186 4.861863 47 H 6.811109 7.960428 8.092333 7.110059 5.798239 48 H 7.818068 8.910432 8.888888 7.764416 6.488258 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789203 2.385327 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507259 5.412165 6.187466 6.972769 7.047311 33 H 3.029420 3.508818 3.876264 3.858913 3.416964 34 H 3.192586 3.612348 4.998956 5.878806 5.632094 35 H 2.761869 4.048085 5.009128 5.062327 4.101986 36 H 7.271814 8.289961 9.586954 10.019029 9.199576 37 H 8.272349 9.073366 10.446751 11.099617 10.461933 38 H 9.975248 10.539574 11.924865 12.764225 12.310569 39 H 8.075261 8.096828 9.378980 10.520026 10.510162 40 H 5.840306 6.067391 7.410414 8.422138 8.265145 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383488 2.165421 1.084906 44 H 2.739432 3.977597 4.907967 4.960375 4.030950 45 H 3.453173 4.465093 5.683940 6.108618 5.413812 46 H 3.330034 3.685496 4.786085 5.491238 5.257726 47 H 4.009207 4.748961 5.679617 6.002470 5.433547 48 H 2.665092 3.207632 3.966949 4.283537 3.885936 31 32 33 34 35 31 C 0.000000 32 H 6.363690 0.000000 33 H 2.966029 4.162851 0.000000 34 H 4.428286 4.985641 4.936332 0.000000 35 H 2.822197 7.099959 4.713772 3.478328 0.000000 36 H 7.829355 8.732014 8.488212 5.171440 5.219359 37 H 9.082480 8.325787 9.186831 5.558674 6.815437 38 H 10.966867 9.046366 10.806813 6.942777 8.936762 39 H 9.374296 7.324042 9.421205 4.961542 8.060671 40 H 7.073784 6.435867 7.515869 2.703063 5.604246 41 H 3.371248 5.057559 4.094101 3.176227 4.531430 42 H 3.392062 7.729857 4.620962 6.934221 6.071513 43 H 2.137773 7.851755 3.940311 6.552803 4.572825 44 H 2.797362 5.163325 2.684238 3.641853 2.564906 45 H 4.096421 4.613602 3.793021 2.552825 3.055646 46 H 4.260104 7.310221 6.158677 2.615569 3.063796 47 H 4.433334 8.529888 6.745869 3.862378 2.517328 48 H 3.079620 7.764980 5.621539 3.717255 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324858 0.000000 38 H 4.726967 2.462525 0.000000 39 H 6.304202 4.963924 4.307898 0.000000 40 H 4.757352 4.302271 4.962781 2.477742 0.000000 41 H 8.185446 8.731979 9.991562 7.243214 5.377454 42 H 11.087163 12.184140 13.834812 11.494580 9.442856 43 H 9.714939 11.114589 13.068603 11.478527 9.188246 44 H 5.965954 7.011555 8.965262 8.253419 6.074703 45 H 4.771306 5.428297 7.243949 6.627400 4.575239 46 H 5.813994 6.860851 8.424721 6.308637 3.967726 47 H 5.432697 7.011851 8.900477 7.515340 5.116988 48 H 6.732081 8.111635 9.907423 8.018030 5.634594 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523287 0.000000 44 H 4.465625 5.956989 4.509847 0.000000 45 H 4.539650 7.164245 6.067677 1.773165 0.000000 46 H 3.523846 6.455152 6.092755 4.758788 4.400554 47 H 4.916984 6.925716 6.014406 4.911370 4.844932 48 H 3.563094 5.188421 4.586176 4.420195 4.745675 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327059 0.0737500 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8660912970 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8116847986 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= 0.000028 0.000004 -0.000008 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 3.66D-15 for 3309. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2624 427. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3309. Iteration 1 A^-1*A deviation from orthogonality is 3.08D-15 for 2789 2670. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000200 -0.000002972 -0.000001916 2 9 -0.000000507 -0.000001605 -0.000000767 3 9 0.000001984 0.000002646 0.000001375 4 8 0.000000619 0.000000586 0.000000724 5 7 -0.000001894 0.000000261 0.000000876 6 7 -0.000002577 0.000001736 0.000001436 7 7 -0.000002691 0.000002171 0.000002080 8 7 0.000000618 -0.000000873 -0.000000640 9 7 0.000000191 0.000001959 0.000001290 10 6 -0.000002646 0.000002281 0.000001645 11 6 -0.000002305 0.000001307 0.000001112 12 6 -0.000001413 -0.000000232 0.000000037 13 6 0.000000065 -0.000000288 -0.000000074 14 6 0.000000788 -0.000001277 -0.000001004 15 6 0.000002310 -0.000001300 -0.000001286 16 6 0.000000380 -0.000001489 -0.000001035 17 6 -0.000000280 -0.000002601 -0.000001446 18 6 -0.000000072 -0.000001369 -0.000001011 19 6 -0.000000001 0.000001410 0.000000813 20 6 0.000000025 -0.000000685 -0.000000499 21 6 -0.000000670 -0.000001116 -0.000000404 22 6 -0.000000879 -0.000000280 -0.000000080 23 6 0.000000247 0.000000649 0.000000357 24 6 0.000000849 0.000001087 0.000000542 25 6 0.000000793 0.000000446 0.000000125 26 6 0.000000412 0.000000211 -0.000000084 27 6 0.000001083 0.000001294 0.000000621 28 6 0.000001747 0.000001530 0.000000542 29 6 0.000001026 0.000000870 0.000000419 30 6 0.000000363 -0.000000189 -0.000000225 31 6 0.000000296 -0.000000622 -0.000000400 32 1 -0.000003059 0.000003027 0.000002492 33 1 -0.000002345 0.000000688 0.000000792 34 1 0.000000468 0.000000606 0.000000021 35 1 0.000000379 -0.000001955 -0.000001335 36 1 -0.000000764 -0.000003127 -0.000001910 37 1 -0.000001294 -0.000001911 -0.000000972 38 1 -0.000001242 -0.000000691 -0.000000210 39 1 0.000001380 0.000001946 0.000000965 40 1 0.000001344 0.000000694 0.000000231 41 1 0.000001454 0.000001861 0.000000884 42 1 0.000001384 0.000001147 0.000000442 43 1 0.000000184 -0.000000818 -0.000000554 44 1 -0.000001842 -0.000001003 -0.000000300 45 1 -0.000001720 -0.000000734 -0.000000156 46 1 0.000002689 -0.000000421 -0.000000757 47 1 0.000002734 -0.000001892 -0.000001697 48 1 0.000002588 -0.000000960 -0.000001062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003127 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 0.000000440 RMS 0.000000077 Search for a local minimum. Step number 229 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 229 DE= -2.27D-12 DEPred=-2.12D-11 R= 1.07D-01 Trust test= 1.07D-01 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-7.75227716D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.39759566D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002993 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 -0.00000 0.00000 -0.00000 -0.00000 3.27922 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R4 2.54429 -0.00000 0.00000 -0.00000 -0.00000 2.54428 R5 2.65515 -0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.84976 -0.00000 0.00000 -0.00000 -0.00000 1.84976 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54119 0.00000 0.00000 0.00000 0.00000 2.54119 R9 2.72580 -0.00000 0.00000 0.00000 0.00000 2.72580 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49830 0.00000 0.00000 0.00000 0.00000 2.49830 R13 2.46475 0.00000 0.00000 0.00000 0.00000 2.46475 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06076 0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 -0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06555 -0.00000 0.00000 0.00000 0.00000 2.06555 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70029 -0.00000 0.00000 -0.00000 -0.00000 2.70029 R33 2.65167 0.00000 0.00000 0.00000 0.00000 2.65167 R34 2.65127 0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65140 0.00000 0.00000 0.00000 0.00000 2.65140 R38 2.05055 0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64971 0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 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 1.56443 -0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85047 -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 0.000177 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.180527D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995440 7.984301 6.706312 2 9 0 -2.014304 10.796742 2.824214 3 9 0 2.463717 9.476345 0.054260 4 8 0 1.049215 8.394201 4.507365 5 7 0 1.083041 11.160031 5.095516 6 7 0 2.108684 10.875574 5.924575 7 7 0 2.700886 12.490025 4.453945 8 7 0 -0.529429 7.361504 6.476603 9 7 0 3.814988 4.264238 11.912595 10 6 0 3.051103 11.699977 5.501696 11 6 0 1.454094 12.114979 4.224474 12 6 0 -0.144469 10.404113 5.144602 13 6 0 -0.084091 9.167665 4.204838 14 6 0 -1.387653 8.322022 4.372603 15 6 0 -1.376628 7.099757 3.447386 16 6 0 -1.519681 7.874242 5.800089 17 6 0 -2.201414 7.296721 8.061957 18 6 0 -0.888166 7.035724 7.764633 19 6 0 3.016089 4.736460 11.211060 20 6 0 0.111764 6.450628 8.664181 21 6 0 -0.089865 6.417287 10.052421 22 6 0 0.857261 5.852834 10.892009 23 6 0 2.034531 5.316025 10.349379 24 6 0 2.251864 5.351057 8.964600 25 6 0 1.295159 5.914819 8.134203 26 6 0 0.062853 9.644522 2.768855 27 6 0 1.203640 9.323505 2.033378 28 6 0 1.350556 9.800486 0.738757 29 6 0 0.394163 10.599679 0.128419 30 6 0 -0.749355 10.926287 0.851616 31 6 0 -0.894021 10.448223 2.145028 32 1 0 4.024358 11.736121 5.972306 33 1 0 0.792828 12.501721 3.462245 34 1 0 0.850015 7.941971 5.352324 35 1 0 -2.242498 8.956747 4.125402 36 1 0 -2.739547 7.104414 8.979626 37 1 0 -0.985694 6.851834 10.484652 38 1 0 0.697471 5.832382 11.965091 39 1 0 3.163838 4.934682 8.549076 40 1 0 1.454579 5.937084 7.061519 41 1 0 1.972599 8.706125 2.481028 42 1 0 0.543368 10.955650 -0.885238 43 1 0 -1.529833 11.547840 0.425534 44 1 0 -0.974921 11.057099 4.874113 45 1 0 -0.276434 10.078956 6.177748 46 1 0 -0.498371 6.482905 3.651087 47 1 0 -2.273730 6.494761 3.601390 48 1 0 -1.346475 7.412750 2.400483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893173 0.000000 3 F 8.733750 5.428514 0.000000 4 O 4.621972 4.241503 4.796039 0.000000 5 N 5.414234 3.858023 5.491387 2.827876 0.000000 6 N 5.917994 5.159213 6.045203 3.047650 1.349147 7 N 7.604132 5.268419 5.338140 4.416633 2.190415 8 N 2.553793 5.229308 7.394455 2.726990 4.351583 9 N 9.344848 12.619545 13.023521 8.918718 10.074128 10 C 7.198475 5.800267 5.913047 3.990540 2.080815 11 C 6.558992 3.965887 5.037103 3.753418 1.344738 12 C 4.052464 3.005768 5.794391 2.422953 1.442429 13 C 4.016675 2.878496 4.879949 1.405045 2.474879 14 C 2.853986 2.985706 5.900305 2.441658 3.831609 15 C 3.744806 3.802983 5.648870 2.946837 5.025150 16 C 1.735287 4.200177 7.172778 2.922450 4.250528 17 C 1.714940 6.302310 9.520369 4.940261 5.874741 18 C 2.541740 6.310402 8.754519 4.026003 5.293368 19 C 8.184113 11.505263 12.134489 7.885886 9.077379 20 C 3.979966 7.583805 9.424298 4.683526 5.988090 21 C 4.700463 8.667761 10.762985 5.996111 6.959902 22 C 6.075073 9.888247 11.539815 6.874524 7.862357 23 C 6.759603 10.151819 11.112243 6.676462 7.915858 24 C 6.290313 9.249866 9.821255 5.529379 7.076732 25 C 4.973014 7.936101 8.907047 4.400202 6.065547 26 C 5.254814 2.375975 3.627872 2.357674 2.958193 27 C 6.423555 3.626432 2.351183 2.647275 3.572683 28 C 7.602494 4.082149 1.346377 4.033714 4.571792 29 C 7.848458 3.620339 2.355936 4.946554 5.045850 30 C 6.926590 2.346917 3.614131 4.796958 4.628499 31 C 5.593942 1.355652 4.073115 3.684536 3.622268 32 H 7.993277 6.874470 6.524220 4.708074 3.122816 33 H 6.729193 3.345748 4.853775 4.246143 2.133525 34 H 4.077082 4.769211 5.746983 0.978850 3.236690 35 H 2.858963 2.265115 6.244409 3.361209 4.105459 36 H 2.451049 7.214456 10.600103 6.001616 6.793123 37 H 4.426897 8.677710 11.295113 6.499825 7.202987 38 H 6.776659 10.749616 12.580381 7.893309 8.701929 39 H 7.115663 9.692830 9.658094 5.724974 7.416991 40 H 4.911206 7.321488 7.914949 3.567275 5.593066 41 H 6.561666 4.514848 2.592999 2.248549 3.694390 42 H 8.887278 4.508544 2.599758 5.991416 6.008530 43 H 7.368514 2.559790 4.514131 5.766998 5.365282 44 H 4.108715 2.313047 6.128132 3.364916 2.072396 45 H 3.472744 3.844684 6.735627 2.717706 2.046490 46 H 4.221841 4.646608 5.538214 2.604089 5.144195 47 H 3.518542 4.379309 6.626868 3.933271 5.938440 48 H 4.646065 3.475190 4.927551 3.337892 5.216116 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428664 6.389664 0.000000 9 N 9.081719 11.159580 7.616891 0.000000 10 C 1.321598 1.358164 5.709028 9.847505 0.000000 11 C 2.203397 1.322046 5.621564 11.239002 2.086615 12 C 2.430500 3.595007 3.343634 9.958970 3.466765 13 C 3.268441 4.342375 2.936232 9.932569 4.233661 14 C 4.599306 5.839093 2.466974 10.019210 5.691045 15 C 5.704441 6.833320 3.156328 10.327284 6.707236 16 C 4.710469 6.397713 1.304290 8.879952 5.968027 17 C 5.996126 8.001293 2.305012 7.760184 7.316593 18 C 5.206858 7.320610 1.376171 6.856121 6.511066 19 C 8.152241 10.289593 6.471216 1.163350 9.004923 20 C 5.574341 7.804098 2.454857 5.389467 6.796815 21 C 6.461351 8.718335 3.724412 4.831536 7.647326 22 C 7.174216 9.428675 4.867731 3.509043 8.249697 23 C 7.105841 9.309481 5.075063 2.592283 8.080117 24 C 6.307340 8.456505 4.238822 3.509303 7.275938 25 C 5.491208 7.665096 2.858261 4.832204 6.594049 26 C 3.957206 4.230323 4.394356 11.253175 4.541251 27 C 4.285958 4.257668 5.157056 11.402379 4.592382 28 C 5.350073 4.781175 6.511977 12.711338 5.402362 29 C 6.050712 5.254004 7.185975 13.809658 6.094432 30 C 5.822874 5.227448 6.663071 13.695305 6.055190 31 C 4.846013 4.735336 5.331351 12.482860 5.328988 32 H 2.100625 2.150666 6.334711 9.547769 1.081667 33 H 3.230928 2.150416 6.103814 12.181871 3.146738 34 H 3.243107 4.991753 1.871847 8.084179 4.357718 35 H 5.084457 6.085149 3.317764 10.924887 6.118964 36 H 6.860053 8.892969 3.349007 7.722101 8.169874 37 H 6.823486 9.041543 4.066006 5.637484 8.039284 38 H 7.994570 10.234998 5.828122 3.490093 9.041224 39 H 6.579935 8.606255 4.881068 3.490952 7.420812 40 H 5.109714 7.161966 2.511451 5.648263 6.180039 41 H 4.072228 4.329053 4.902322 10.586746 4.387569 42 H 6.987859 5.959536 8.262292 14.807532 6.901861 43 H 6.627986 5.917330 7.425743 14.614053 6.839266 44 H 3.262674 3.967540 4.052637 10.891576 4.125049 45 H 2.527348 4.201093 2.745518 9.134503 3.762614 46 H 5.591155 6.853124 2.959127 9.580191 6.575816 47 H 6.617723 7.836889 3.472848 10.541529 7.685004 48 H 6.028971 6.810034 4.157516 11.270940 6.880155 11 12 13 14 15 11 C 0.000000 12 C 2.515771 0.000000 13 C 3.324614 1.554222 0.000000 14 C 4.741729 2.544915 1.562860 0.000000 15 C 5.811137 3.913761 2.553552 1.532997 0.000000 16 C 5.413848 2.953153 2.505731 1.501884 2.481028 17 C 7.162725 4.732639 4.781303 3.914689 4.691837 18 C 6.619497 4.331707 4.226564 3.661955 4.345263 19 C 10.280796 8.883317 8.850641 8.888965 9.227988 20 C 7.321047 5.299352 5.225552 4.916098 5.463664 21 C 8.295329 6.323326 6.462108 6.129650 6.763728 22 C 9.166608 7.399344 7.522799 7.323878 7.871943 23 C 9.169359 7.597788 7.555069 7.514600 7.902860 24 C 8.297944 6.772604 6.532879 6.569563 6.831072 25 C 7.331660 5.582473 5.284245 5.209774 5.523475 26 C 3.187089 2.502826 1.520208 2.534755 3.001389 27 C 3.557521 3.558768 2.529382 3.631768 3.688124 28 C 4.185430 4.691581 3.804259 4.784190 4.697674 29 C 4.494135 5.048808 4.347020 5.135726 5.138161 30 C 4.200517 4.366724 3.844401 4.425716 4.666243 31 C 3.551875 3.092122 2.557075 3.118733 3.625090 32 H 3.131246 4.454038 5.157543 6.595830 7.552598 33 H 1.080664 2.847597 3.526523 4.801368 5.821338 34 H 4.364740 2.663510 1.921354 2.472135 3.048942 35 H 4.863028 2.745062 2.170143 1.093044 2.158205 36 H 8.081081 5.685935 5.840125 4.953267 5.697653 37 H 8.534817 6.468577 6.753668 6.299220 7.052475 38 H 9.998033 8.254009 8.482717 8.257841 8.857732 39 H 8.554652 7.242238 6.880377 7.045074 7.164539 40 H 6.798178 5.117214 4.578732 4.582193 4.735979 41 H 3.863773 3.802600 2.722960 3.875162 3.838174 42 H 5.318141 6.093955 5.431341 6.189485 6.109495 43 H 4.863889 5.049451 4.694523 5.099556 5.379638 44 H 2.727867 1.090508 2.193507 2.811140 4.225811 45 H 3.309895 1.091115 2.181702 2.753211 4.188189 46 H 5.988418 4.210903 2.772400 2.166508 1.092399 47 H 6.772869 4.711506 3.507575 2.172276 1.092945 48 H 5.768977 4.233587 2.815855 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726416 6.610153 5.692775 0.000000 20 C 3.590448 2.535615 1.466761 4.226117 0.000000 21 C 4.716930 3.032159 2.500745 3.716796 1.403202 22 C 5.971900 4.410158 3.771767 2.451249 2.424116 23 C 6.314502 5.205639 4.263852 1.428932 2.797185 24 C 5.532192 4.942879 3.760029 2.451194 2.424734 25 C 4.148585 3.760438 2.481919 3.717146 1.402993 26 C 3.850543 6.217396 5.715598 10.202034 6.705089 27 C 4.868773 7.214293 6.515894 10.419012 7.308432 28 C 6.129090 8.515550 7.875196 11.751063 8.693014 29 C 6.577130 8.977059 8.523960 12.809246 9.494926 30 C 5.864790 8.201905 7.933822 12.641622 9.044845 31 C 4.514011 6.830175 6.574583 11.406408 7.713088 32 H 6.758707 7.926862 7.031291 8.800932 7.105703 33 H 5.676863 7.564051 7.156354 11.193136 8.008727 34 H 2.412579 4.131547 3.108342 7.020825 3.706416 35 H 2.121051 4.272452 4.332268 9.781110 5.694182 36 H 3.491442 1.081058 2.215522 6.611645 2.942264 37 H 4.824479 2.746880 2.727973 4.584402 2.163215 38 H 6.862377 5.077625 4.648240 2.673125 3.409001 39 H 6.175216 5.882384 4.631249 2.673440 3.409764 40 H 3.766963 4.026882 2.681387 4.593311 2.152999 41 H 4.889193 7.110244 6.236240 9.646790 6.839689 42 H 7.644922 10.048576 9.603924 13.824366 10.567540 43 H 6.510089 8.765729 8.639056 13.542078 9.826074 44 H 3.359282 5.080067 4.953190 9.799773 6.063422 45 H 2.559111 3.872547 3.486212 8.044700 4.415633 46 H 2.756284 4.797752 4.168789 8.517904 5.050190 47 H 2.702931 4.532662 4.420974 9.432968 5.596819 48 H 3.435156 5.726838 5.396878 10.189247 6.502773 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411227 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967980 8.999645 8.949175 7.849386 6.649528 27 C 8.626953 9.520551 9.268557 8.057355 6.989105 28 C 10.013251 10.904853 10.627430 9.395438 8.354286 29 C 10.780191 11.772930 11.622213 10.444002 9.319458 30 C 10.267464 11.363566 11.376843 10.291307 9.073639 31 C 8.911901 10.034654 10.110749 9.076578 7.823969 32 H 7.865377 8.297412 8.020960 7.270804 6.783058 33 H 9.012763 9.970619 10.030387 9.139841 8.091156 34 H 5.029807 5.920529 5.767949 4.661176 3.470786 35 H 6.797959 8.064103 8.383658 7.524502 6.151328 36 H 2.940042 4.261536 5.278861 5.290432 4.290540 37 H 1.085433 2.135515 3.390983 3.878746 3.406596 38 H 2.149492 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144949 1.084694 41 H 8.174260 8.951527 8.567821 7.305557 6.341033 42 H 11.858757 12.839034 12.658813 11.460791 10.359801 43 H 11.003320 12.152301 12.248384 11.207899 9.956661 44 H 7.008999 8.164334 8.485003 7.726781 6.498038 45 H 5.334390 6.431923 6.740072 6.042505 4.861857 46 H 6.414691 7.393624 7.255640 6.089195 4.861872 47 H 6.811099 7.960420 8.092334 7.110069 5.798249 48 H 7.818067 8.910432 8.888892 7.764422 6.488265 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507304 5.412238 6.187562 6.972863 7.047384 33 H 3.029396 3.508772 3.876225 3.858898 3.416973 34 H 3.192587 3.612352 4.998961 5.878809 5.632094 35 H 2.761866 4.048079 5.009121 5.062320 4.101979 36 H 7.271814 8.289962 9.586953 10.019026 9.199572 37 H 8.272369 9.073389 10.446774 11.099636 10.461950 38 H 9.975265 10.539596 11.924888 12.764244 12.310585 39 H 8.075249 8.096819 9.378972 10.520017 10.510152 40 H 5.840288 6.067374 7.410399 8.422123 8.265130 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383489 2.165420 1.084906 44 H 2.739428 3.977594 4.907962 4.960366 4.030939 45 H 3.453173 4.465101 5.683948 6.108620 5.413806 46 H 3.330034 3.685490 4.786077 5.491233 5.257725 47 H 4.009205 4.748953 5.679606 6.002461 5.433543 48 H 2.665091 3.207622 3.966937 4.283529 3.885934 31 32 33 34 35 31 C 0.000000 32 H 6.363740 0.000000 33 H 2.966037 4.162851 0.000000 34 H 4.428285 4.985619 4.936292 0.000000 35 H 2.822193 7.099962 4.713791 3.478325 0.000000 36 H 7.829353 8.731958 8.488233 5.171439 5.219357 37 H 9.082497 8.325752 9.186870 5.558689 6.815445 38 H 10.966881 9.046314 10.806830 6.942790 8.936767 39 H 9.374283 7.323920 9.421126 4.961531 8.060668 40 H 7.073768 6.435758 7.515793 2.703040 5.604243 41 H 3.371248 5.057629 4.094044 3.176234 4.531426 42 H 3.392061 7.729963 4.620950 6.934224 6.071505 43 H 2.137773 7.851826 3.940338 6.552803 4.572819 44 H 2.797352 5.163321 2.684258 3.641854 2.564917 45 H 4.096413 4.613590 3.793029 2.552825 3.055632 46 H 4.260106 7.310226 6.158652 2.615573 3.063796 47 H 4.433334 8.529888 6.745866 3.862378 2.517328 48 H 3.079622 7.765005 5.621529 3.717258 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324844 0.000000 38 H 4.726961 2.462524 0.000000 39 H 6.304210 4.963924 4.307898 0.000000 40 H 4.757362 4.302272 4.962781 2.477741 0.000000 41 H 8.185449 8.732004 9.991586 7.243206 5.377437 42 H 11.087159 12.184159 13.834832 11.494572 9.442842 43 H 9.714934 11.114604 13.068616 11.478517 9.188232 44 H 5.965976 7.011600 8.965297 8.253404 6.074684 45 H 4.771305 5.428332 7.243979 6.627384 4.575212 46 H 5.813989 6.860846 8.424718 6.308650 3.967742 47 H 5.432687 7.011835 8.900465 7.515356 5.117009 48 H 6.732076 8.111632 9.907422 8.018038 5.634603 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465625 5.956980 4.509835 0.000000 45 H 4.539664 7.164247 6.067668 1.773165 0.000000 46 H 3.523838 6.455146 6.092756 4.758796 4.400551 47 H 4.916975 6.925706 6.014404 4.911380 4.844921 48 H 3.563083 5.188411 4.586176 4.420201 4.745669 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327057 0.0737501 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8659405268 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8115340930 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= -0.000028 -0.000003 0.000008 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 2931. Iteration 1 A*A^-1 deviation from orthogonality is 3.35D-15 for 1278 220. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2931. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2413 609. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000234 -0.000003060 -0.000001847 2 9 -0.000000518 -0.000001574 -0.000001093 3 9 0.000002241 0.000002611 0.000001218 4 8 0.000000629 0.000000931 -0.000000008 5 7 -0.000002197 0.000001130 0.000000746 6 7 -0.000001917 0.000001127 0.000001189 7 7 -0.000002955 0.000002167 0.000001697 8 7 0.000000254 -0.000000903 -0.000000651 9 7 0.000000065 0.000001987 0.000001179 10 6 -0.000002789 0.000002315 0.000002250 11 6 -0.000002449 0.000000945 0.000001175 12 6 -0.000001432 -0.000000477 0.000000026 13 6 0.000000192 -0.000000037 -0.000000179 14 6 0.000000727 -0.000001316 -0.000000918 15 6 0.000002281 -0.000000994 -0.000000996 16 6 0.000000357 -0.000001765 -0.000001168 17 6 -0.000000449 -0.000002494 -0.000001668 18 6 0.000000106 -0.000001405 -0.000000761 19 6 0.000000210 0.000001396 0.000000929 20 6 0.000000030 -0.000000667 -0.000000375 21 6 -0.000000719 -0.000001001 -0.000000693 22 6 -0.000000459 -0.000000484 -0.000000167 23 6 -0.000000085 0.000000749 0.000000508 24 6 0.000000747 0.000001101 0.000000568 25 6 0.000000744 0.000000372 0.000000119 26 6 0.000000613 0.000000137 0.000000140 27 6 0.000001256 0.000001220 0.000000569 28 6 0.000001187 0.000001633 0.000000940 29 6 0.000001215 0.000000849 0.000000280 30 6 0.000000539 -0.000000250 -0.000000216 31 6 0.000000031 -0.000000451 -0.000000353 32 1 -0.000002948 0.000003080 0.000002474 33 1 -0.000002247 0.000000698 0.000000912 34 1 0.000000635 0.000000302 0.000000356 35 1 0.000000329 -0.000002019 -0.000001316 36 1 -0.000000632 -0.000003160 -0.000001845 37 1 -0.000001299 -0.000001857 -0.000000963 38 1 -0.000001222 -0.000000670 -0.000000216 39 1 0.000001373 0.000001917 0.000001002 40 1 0.000001316 0.000000721 0.000000194 41 1 0.000001460 0.000001822 0.000000945 42 1 0.000001347 0.000001135 0.000000525 43 1 0.000000124 -0.000000816 -0.000000542 44 1 -0.000001818 -0.000001046 -0.000000337 45 1 -0.000001694 -0.000000520 -0.000000032 46 1 0.000002731 -0.000000444 -0.000000764 47 1 0.000002719 -0.000001970 -0.000001740 48 1 0.000002605 -0.000000963 -0.000001092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003160 RMS 0.000001348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000493 RMS 0.000000082 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= -4.18D-11 DEPred=-2.18D-11 R= 1.92D+00 Trust test= 1.92D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-8.53274129D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.39759517D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003019 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 0.00000 0.00000 0.00000 0.00000 3.27922 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R4 2.54428 0.00000 0.00000 0.00000 0.00000 2.54429 R5 2.65515 0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.84976 0.00000 0.00000 0.00000 0.00000 1.84976 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54119 -0.00000 0.00000 -0.00000 -0.00000 2.54119 R9 2.72580 -0.00000 0.00000 -0.00000 -0.00000 2.72580 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49830 -0.00000 0.00000 -0.00000 -0.00000 2.49830 R13 2.46475 -0.00000 0.00000 -0.00000 -0.00000 2.46475 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06076 -0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70029 0.00000 0.00000 0.00000 0.00000 2.70029 R33 2.65167 -0.00000 0.00000 -0.00000 -0.00000 2.65167 R34 2.65127 -0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65140 -0.00000 0.00000 -0.00000 -0.00000 2.65140 R38 2.05055 -0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64971 -0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 -0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 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 1.56443 0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85047 0.00000 0.00000 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D103 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D104 3.13693 0.00000 0.00000 -0.00000 -0.00000 3.13693 D105 -0.02773 -0.00000 0.00000 -0.00000 -0.00000 -0.02773 D106 3.10241 -0.00000 0.00000 -0.00000 -0.00000 3.10240 D107 -3.13141 -0.00000 0.00000 0.00000 0.00000 -3.13141 D108 -0.00128 -0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.13922 -0.00000 0.00000 -0.00000 -0.00000 3.13922 D110 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D111 0.00334 -0.00000 0.00000 -0.00000 -0.00000 0.00334 D112 -3.13584 0.00000 0.00000 0.00000 0.00000 -3.13584 D113 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D114 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D115 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 D116 3.14016 0.00000 0.00000 0.00000 0.00000 3.14016 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D120 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13079 0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000179 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.256489D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995442 7.984301 6.706317 2 9 0 -2.014302 10.796733 2.824208 3 9 0 2.463749 9.476363 0.054289 4 8 0 1.049215 8.394193 4.507370 5 7 0 1.083031 11.160041 5.095506 6 7 0 2.108705 10.875576 5.924524 7 7 0 2.700840 12.490066 4.453909 8 7 0 -0.529433 7.361493 6.476605 9 7 0 3.814983 4.264220 11.912591 10 6 0 3.051101 11.700001 5.501633 11 6 0 1.454046 12.115011 4.224470 12 6 0 -0.144468 10.404106 5.144610 13 6 0 -0.084089 9.167660 4.204845 14 6 0 -1.387653 8.322017 4.372607 15 6 0 -1.376625 7.099754 3.447388 16 6 0 -1.519684 7.874235 5.800092 17 6 0 -2.201416 7.296721 8.061962 18 6 0 -0.888170 7.035719 7.764636 19 6 0 3.016083 4.736445 11.211059 20 6 0 0.111760 6.450620 8.664184 21 6 0 -0.089853 6.417309 10.052427 22 6 0 0.857272 5.852852 10.892013 23 6 0 2.034525 5.316012 10.349379 24 6 0 2.251843 5.351016 8.964597 25 6 0 1.295139 5.914781 8.134202 26 6 0 0.062860 9.644520 2.768864 27 6 0 1.203655 9.323511 2.033395 28 6 0 1.350579 9.800496 0.738778 29 6 0 0.394189 10.599688 0.128434 30 6 0 -0.749337 10.926287 0.851622 31 6 0 -0.894012 10.448220 2.145031 32 1 0 4.024370 11.736147 5.972211 33 1 0 0.792751 12.501761 3.462271 34 1 0 0.850016 7.941961 5.352328 35 1 0 -2.242498 8.956742 4.125405 36 1 0 -2.739547 7.104416 8.979633 37 1 0 -0.985669 6.851881 10.484660 38 1 0 0.697494 5.832423 11.965098 39 1 0 3.163804 4.934616 8.549071 40 1 0 1.454547 5.937025 7.061515 41 1 0 1.972612 8.706132 2.481051 42 1 0 0.543401 10.955662 -0.885221 43 1 0 -1.529814 11.547838 0.425535 44 1 0 -0.974931 11.057083 4.874130 45 1 0 -0.276418 10.078950 6.177759 46 1 0 -0.498369 6.482903 3.651091 47 1 0 -2.273727 6.494757 3.601388 48 1 0 -1.346470 7.412749 2.400486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893177 0.000000 3 F 8.733756 5.428514 0.000000 4 O 4.621973 4.241505 4.796032 0.000000 5 N 5.414239 3.858013 5.491358 2.827890 0.000000 6 N 5.918023 5.159202 6.045122 3.047640 1.349147 7 N 7.604136 5.268384 5.338096 4.416661 2.190415 8 N 2.553793 5.229313 7.394454 2.726992 4.351602 9 N 9.344848 12.619548 13.023502 8.918714 10.074153 10 C 7.198498 5.800242 5.912960 3.990548 2.080816 11 C 6.558984 3.965858 5.037099 3.753452 1.344738 12 C 4.052461 3.005779 5.794383 2.422954 1.442429 13 C 4.016675 2.878500 4.879948 1.405044 2.474880 14 C 2.853987 2.985707 5.900312 2.441659 3.831611 15 C 3.744811 3.802978 5.648882 2.946834 5.025150 16 C 1.735287 4.200182 7.172782 2.922452 4.250540 17 C 1.714940 6.302314 9.520369 4.940261 5.874751 18 C 2.541740 6.310407 8.754516 4.026003 5.293385 19 C 8.184113 11.505266 12.134472 7.885883 9.077404 20 C 3.979965 7.583809 9.424291 4.683525 5.988111 21 C 4.700464 8.667757 10.762967 5.996099 6.959902 22 C 6.075075 9.888245 11.539795 6.874513 7.862361 23 C 6.759603 10.151823 11.112229 6.676459 7.915883 24 C 6.290311 9.249876 9.821252 5.529387 7.076777 25 C 4.973012 7.936113 8.907048 4.400213 6.065593 26 C 5.254815 2.375976 3.627872 2.357671 2.958178 27 C 6.423558 3.626433 2.351183 2.647269 3.572662 28 C 7.602499 4.082148 1.346378 4.033707 4.571764 29 C 7.848464 3.620339 2.355936 4.946549 5.045821 30 C 6.926595 2.346916 3.614131 4.796955 4.628473 31 C 5.593946 1.355652 4.073115 3.684535 3.622249 32 H 7.993311 6.874444 6.524105 4.708074 3.122817 33 H 6.729167 3.345712 4.853824 4.246189 2.133525 34 H 4.077086 4.769217 5.746976 0.978850 3.236711 35 H 2.858964 2.265116 6.244418 3.361210 4.105456 36 H 2.451050 7.214461 10.600103 6.001615 6.793132 37 H 4.426899 8.677700 11.295089 6.499806 7.202968 38 H 6.776661 10.749609 12.580355 7.893294 8.701922 39 H 7.115661 9.692845 9.658098 5.724990 7.417051 40 H 4.911202 7.321506 7.914962 3.567300 5.593131 41 H 6.561667 4.514848 2.592999 2.248541 3.694374 42 H 8.887285 4.508543 2.599758 5.991411 6.008499 43 H 7.368520 2.559789 4.514131 5.766996 5.365256 44 H 4.108694 2.313062 6.128136 3.364916 2.072394 45 H 3.472754 3.844705 6.735614 2.717703 2.046492 46 H 4.221846 4.646603 5.538224 2.604085 5.144199 47 H 3.518550 4.379304 6.626882 3.933269 5.938442 48 H 4.646070 3.475182 4.927566 3.337888 5.216110 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428696 6.389696 0.000000 9 N 9.081760 11.159650 7.616889 0.000000 10 C 1.321598 1.358164 5.709067 9.847575 0.000000 11 C 2.203397 1.322046 5.621586 11.239045 2.086615 12 C 2.430501 3.595007 3.343636 9.958967 3.466766 13 C 3.268428 4.342378 2.936233 9.932564 4.233654 14 C 4.599308 5.839094 2.466973 10.019207 5.691046 15 C 5.704433 6.833320 3.156326 10.327280 6.707231 16 C 4.710492 6.397728 1.304289 8.879951 5.968051 17 C 5.996165 8.001312 2.305012 7.760184 7.316631 18 C 5.206897 7.320642 1.376171 6.856120 6.511111 19 C 8.152284 10.289659 6.471215 1.163350 9.004992 20 C 5.574385 7.804143 2.454857 5.389467 6.796870 21 C 6.461377 8.718357 3.724408 4.831537 7.647363 22 C 7.174246 9.428708 4.867729 3.509043 8.249742 23 C 7.105885 9.309543 5.075062 2.592283 8.080184 24 C 6.307401 8.456591 4.238823 3.509302 7.276026 25 C 5.491271 7.665176 2.858263 4.832204 6.594133 26 C 3.957167 4.230301 4.394356 11.253169 4.541212 27 C 4.285896 4.257643 5.157055 11.402367 4.592323 28 C 5.350001 4.781128 6.511977 12.711323 5.402285 29 C 6.050648 5.253942 7.185976 13.809647 6.094353 30 C 5.822826 5.227389 6.663073 13.695298 6.055127 31 C 4.845978 4.735295 5.331353 12.482857 5.328944 32 H 2.100625 2.150666 6.334755 9.547861 1.081667 33 H 3.230929 2.150416 6.103829 12.181908 3.146738 34 H 3.243117 4.991789 1.871850 8.084174 4.357744 35 H 5.084459 6.085136 3.317763 10.924885 6.118959 36 H 6.860094 8.892987 3.349006 7.722099 8.169913 37 H 6.823498 9.041539 4.066001 5.637485 8.039300 38 H 7.994589 10.235016 5.828118 3.490094 9.041256 39 H 6.580007 8.606364 4.881070 3.490951 7.420917 40 H 5.109791 7.162067 2.511455 5.648263 6.180139 41 H 4.072163 4.329046 4.902320 10.586731 4.387517 42 H 6.987790 5.959467 8.262294 14.807519 6.901775 43 H 6.627944 5.917266 7.425745 14.614048 6.839204 44 H 3.262681 3.967533 4.052626 10.891566 4.125050 45 H 2.527361 4.201095 2.745523 9.134492 3.762623 46 H 5.591146 6.853135 2.959125 9.580185 6.575816 47 H 6.617722 7.836889 3.472847 10.541526 7.685004 48 H 6.028951 6.810023 4.157514 11.270935 6.880136 11 12 13 14 15 11 C 0.000000 12 C 2.515769 0.000000 13 C 3.324623 1.554222 0.000000 14 C 4.741729 2.544916 1.562861 0.000000 15 C 5.811140 3.913760 2.553551 1.532996 0.000000 16 C 5.413855 2.953155 2.505732 1.501884 2.481028 17 C 7.162727 4.732634 4.781301 3.914689 4.691841 18 C 6.619513 4.331704 4.226563 3.661955 4.345264 19 C 10.280837 8.883314 8.850637 8.888963 9.227984 20 C 7.321073 5.299349 5.225549 4.916096 5.463664 21 C 8.295331 6.323306 6.462095 6.129646 6.763730 22 C 9.166619 7.399327 7.522787 7.323874 7.871944 23 C 9.169397 7.597784 7.555065 7.514598 7.902857 24 C 8.298006 6.772616 6.532885 6.569563 6.831066 25 C 7.331719 5.582488 5.284253 5.209775 5.523468 26 C 3.187085 2.502824 1.520208 2.534757 3.001391 27 C 3.557524 3.558761 2.529381 3.631773 3.688132 28 C 4.185419 4.691575 3.804258 4.784196 4.697683 29 C 4.494109 5.048805 4.347020 5.135732 5.138169 30 C 4.200483 4.366725 3.844402 4.425720 4.666246 31 C 3.551849 3.092125 2.557077 3.118735 3.625089 32 H 3.131246 4.454039 5.157533 6.595833 7.552590 33 H 1.080664 2.847595 3.526542 4.801367 5.821348 34 H 4.364775 2.663514 1.921356 2.472137 3.048940 35 H 4.863014 2.745064 2.170144 1.093044 2.158205 36 H 8.081080 5.685929 5.840123 4.953268 5.697658 37 H 8.534795 6.468543 6.753648 6.299213 7.052480 38 H 9.998029 8.253983 8.482700 8.257836 8.857735 39 H 8.554736 7.242260 6.880390 7.045076 7.164529 40 H 6.798260 5.117244 4.578752 4.582196 4.735967 41 H 3.863790 3.802591 2.722957 3.875166 3.838183 42 H 5.318111 6.093951 5.431341 6.189491 6.109503 43 H 4.863848 5.049454 4.694524 5.099559 5.379639 44 H 2.727855 1.090508 2.193505 2.811130 4.225802 45 H 3.309891 1.091115 2.181703 2.753222 4.188196 46 H 5.988433 4.210901 2.772398 2.166508 1.092399 47 H 6.772870 4.711506 3.507575 2.172276 1.092945 48 H 5.768975 4.233586 2.815853 2.172032 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726414 6.610153 5.692775 0.000000 20 C 3.590448 2.535615 1.466760 4.226117 0.000000 21 C 4.716927 3.032163 2.500745 3.716796 1.403202 22 C 5.971899 4.410161 3.771767 2.451249 2.424116 23 C 6.314501 5.205639 4.263852 1.428932 2.797185 24 C 5.532191 4.942877 3.760028 2.451194 2.424733 25 C 4.148585 3.760435 2.481918 3.717146 1.402993 26 C 3.850545 6.217395 5.715597 10.202029 6.705087 27 C 4.868775 7.214292 6.515892 10.419001 7.308426 28 C 6.129094 8.515550 7.875194 11.751051 8.693009 29 C 6.577135 8.977061 8.523961 12.809236 9.494923 30 C 5.864794 8.201908 7.933824 12.641616 9.044844 31 C 4.514014 6.830177 6.574584 11.406405 7.713088 32 H 6.758736 7.926914 7.031348 8.801022 7.105774 33 H 5.676861 7.564035 7.156358 11.193170 8.008742 34 H 2.412583 4.131549 3.108343 7.020820 3.706415 35 H 2.121051 4.272452 4.332268 9.781109 5.694181 36 H 3.491443 1.081058 2.215521 6.611643 2.942262 37 H 4.824475 2.746887 2.727972 4.584403 2.163214 38 H 6.862374 5.077629 4.648240 2.673125 3.409001 39 H 6.175217 5.882380 4.631248 2.673439 3.409764 40 H 3.766964 4.026876 2.681386 4.593311 2.152999 41 H 4.889194 7.110241 6.236235 9.646776 6.839681 42 H 7.644927 10.048580 9.603925 13.824355 10.567537 43 H 6.510094 8.765733 8.639059 13.542075 9.826074 44 H 3.359268 5.080046 4.953173 9.799762 6.063407 45 H 2.559123 3.872550 3.486213 8.044690 4.415628 46 H 2.756283 4.797756 4.168790 8.517899 5.050189 47 H 2.702931 4.532670 4.420978 9.432966 5.596820 48 H 3.435155 5.726841 5.396879 10.189243 6.502772 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411227 1.403059 0.000000 24 C 2.793545 2.431378 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967967 8.999633 8.949171 7.849391 6.649535 27 C 8.626937 9.520534 9.268548 8.057355 6.989109 28 C 10.013234 10.904836 10.627419 9.395438 8.354289 29 C 10.780178 11.772916 11.622205 10.444004 9.319463 30 C 10.267454 11.363555 11.376839 10.291312 9.073645 31 C 8.911892 10.034645 10.110747 9.076584 7.823977 32 H 7.865433 8.297477 8.021048 7.270909 6.783156 33 H 9.012752 9.970618 10.030416 9.139896 8.091207 34 H 5.029796 5.920519 5.767945 4.661181 3.470795 35 H 6.797955 8.064099 8.383657 7.524503 6.151330 36 H 2.940047 4.261539 5.278859 5.290426 4.290533 37 H 1.085433 2.135516 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878755 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144950 1.084695 41 H 8.174241 8.951507 8.567808 7.305556 6.341035 42 H 11.858743 12.839020 12.658805 11.460792 10.359806 43 H 11.003312 12.152293 12.248382 11.207904 9.956668 44 H 7.008968 8.164307 8.484991 7.726784 6.498043 45 H 5.334368 6.431901 6.740063 6.042510 4.861869 46 H 6.414693 7.393625 7.255636 6.089186 4.861863 47 H 6.811109 7.960428 8.092333 7.110059 5.798239 48 H 7.818068 8.910432 8.888888 7.764416 6.488259 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789203 2.385327 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507258 5.412163 6.187464 6.972767 7.047310 33 H 3.029419 3.508818 3.876264 3.858913 3.416964 34 H 3.192586 3.612347 4.998956 5.878806 5.632094 35 H 2.761869 4.048085 5.009129 5.062328 4.101986 36 H 7.271814 8.289960 9.586954 10.019030 9.199576 37 H 8.272349 9.073366 10.446751 11.099617 10.461934 38 H 9.975248 10.539574 11.924864 12.764225 12.310569 39 H 8.075261 8.096827 9.378979 10.520025 10.510162 40 H 5.840305 6.067390 7.410413 8.422138 8.265144 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383488 2.165421 1.084906 44 H 2.739433 3.977597 4.907967 4.960376 4.030951 45 H 3.453173 4.465092 5.683939 6.108618 5.413812 46 H 3.330034 3.685496 4.786084 5.491238 5.257725 47 H 4.009207 4.748961 5.679617 6.002470 5.433548 48 H 2.665092 3.207632 3.966949 4.283537 3.885936 31 32 33 34 35 31 C 0.000000 32 H 6.363689 0.000000 33 H 2.966028 4.162851 0.000000 34 H 4.428286 4.985641 4.936332 0.000000 35 H 2.822197 7.099959 4.713771 3.478328 0.000000 36 H 7.829355 8.732015 8.488212 5.171440 5.219359 37 H 9.082481 8.325788 9.186831 5.558674 6.815437 38 H 10.966867 9.046367 10.806813 6.942777 8.936762 39 H 9.374295 7.324042 9.421205 4.961542 8.060671 40 H 7.073784 6.435867 7.515869 2.703063 5.604246 41 H 3.371248 5.057558 4.094101 3.176226 4.531431 42 H 3.392062 7.729856 4.620962 6.934221 6.071514 43 H 2.137773 7.851754 3.940310 6.552803 4.572825 44 H 2.797363 5.163325 2.684239 3.641853 2.564907 45 H 4.096422 4.613602 3.793021 2.552825 3.055647 46 H 4.260104 7.310221 6.158677 2.615569 3.063796 47 H 4.433334 8.529888 6.745868 3.862378 2.517328 48 H 3.079620 7.764979 5.621539 3.717255 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324858 0.000000 38 H 4.726967 2.462525 0.000000 39 H 6.304202 4.963924 4.307898 0.000000 40 H 4.757352 4.302271 4.962781 2.477742 0.000000 41 H 8.185445 8.731978 9.991561 7.243213 5.377453 42 H 11.087163 12.184140 13.834812 11.494579 9.442855 43 H 9.714940 11.114590 13.068603 11.478527 9.188246 44 H 5.965954 7.011554 8.965261 8.253419 6.074703 45 H 4.771306 5.428297 7.243949 6.627399 4.575239 46 H 5.813994 6.860851 8.424721 6.308637 3.967727 47 H 5.432697 7.011851 8.900477 7.515341 5.116988 48 H 6.732081 8.111635 9.907423 8.018030 5.634594 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523287 0.000000 44 H 4.465625 5.956990 4.509848 0.000000 45 H 4.539649 7.164245 6.067678 1.773165 0.000000 46 H 3.523846 6.455152 6.092755 4.758788 4.400554 47 H 4.916984 6.925716 6.014406 4.911371 4.844932 48 H 3.563094 5.188421 4.586176 4.420195 4.745675 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327058 0.0737500 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8660963476 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8116898478 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= 0.000029 0.000003 -0.000008 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 3.44D-15 for 2788. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1327 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1623. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1327 706. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000197 -0.000002968 -0.000001916 2 9 -0.000000474 -0.000001619 -0.000000742 3 9 0.000001989 0.000002645 0.000001371 4 8 0.000000626 0.000000557 0.000000764 5 7 -0.000001874 0.000000245 0.000000858 6 7 -0.000002579 0.000001752 0.000001453 7 7 -0.000002684 0.000002141 0.000002055 8 7 0.000000620 -0.000000869 -0.000000637 9 7 0.000000192 0.000001959 0.000001288 10 6 -0.000002649 0.000002285 0.000001656 11 6 -0.000002321 0.000001349 0.000001138 12 6 -0.000001420 -0.000000246 0.000000016 13 6 0.000000070 -0.000000298 -0.000000081 14 6 0.000000796 -0.000001272 -0.000001006 15 6 0.000002311 -0.000001300 -0.000001289 16 6 0.000000379 -0.000001486 -0.000001033 17 6 -0.000000279 -0.000002602 -0.000001447 18 6 -0.000000071 -0.000001373 -0.000001011 19 6 -0.000000002 0.000001408 0.000000818 20 6 0.000000025 -0.000000684 -0.000000497 21 6 -0.000000669 -0.000001116 -0.000000406 22 6 -0.000000880 -0.000000279 -0.000000080 23 6 0.000000247 0.000000650 0.000000353 24 6 0.000000849 0.000001088 0.000000541 25 6 0.000000794 0.000000446 0.000000127 26 6 0.000000377 0.000000226 -0.000000104 27 6 0.000001096 0.000001298 0.000000607 28 6 0.000001746 0.000001526 0.000000550 29 6 0.000001026 0.000000875 0.000000412 30 6 0.000000365 -0.000000190 -0.000000224 31 6 0.000000275 -0.000000631 -0.000000382 32 1 -0.000003059 0.000003026 0.000002491 33 1 -0.000002344 0.000000689 0.000000794 34 1 0.000000469 0.000000607 0.000000025 35 1 0.000000378 -0.000001943 -0.000001342 36 1 -0.000000765 -0.000003127 -0.000001909 37 1 -0.000001294 -0.000001911 -0.000000972 38 1 -0.000001242 -0.000000691 -0.000000210 39 1 0.000001379 0.000001946 0.000000965 40 1 0.000001344 0.000000693 0.000000231 41 1 0.000001448 0.000001868 0.000000877 42 1 0.000001385 0.000001149 0.000000439 43 1 0.000000185 -0.000000818 -0.000000554 44 1 -0.000001855 -0.000000996 -0.000000315 45 1 -0.000001722 -0.000000738 -0.000000157 46 1 0.000002688 -0.000000420 -0.000000757 47 1 0.000002734 -0.000001892 -0.000001696 48 1 0.000002588 -0.000000960 -0.000001063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003127 RMS 0.000001350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000547 RMS 0.000000087 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= 3.55D-11 DEPred=-2.26D-11 R=-1.57D+00 Trust test=-1.57D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-9.46801254D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.39759566D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003062 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 -0.00000 0.00000 -0.00000 -0.00000 3.27922 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R4 2.54429 -0.00000 0.00000 -0.00000 -0.00000 2.54428 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.84976 -0.00000 0.00000 -0.00000 -0.00000 1.84976 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54119 0.00000 0.00000 0.00000 0.00000 2.54119 R9 2.72580 0.00000 0.00000 0.00000 0.00000 2.72580 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49830 0.00000 0.00000 0.00000 0.00000 2.49830 R13 2.46475 0.00000 0.00000 0.00000 0.00000 2.46475 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 -0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06076 0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 -0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70029 -0.00000 0.00000 -0.00000 -0.00000 2.70029 R33 2.65167 0.00000 0.00000 0.00000 0.00000 2.65167 R34 2.65127 0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65140 0.00000 0.00000 0.00000 0.00000 2.65140 R38 2.05055 0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64971 0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 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 1.56443 -0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85047 -0.00000 0.00000 -0.00000 -0.00000 1.85047 A3 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11244 -0.00000 0.00000 -0.00000 -0.00000 2.11243 A5 2.25108 0.00000 0.00000 0.00000 0.00000 2.25108 A6 1.78642 0.00000 0.00000 0.00000 0.00000 1.78642 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96125 -0.00000 0.00000 -0.00000 -0.00000 1.96125 A9 2.01067 0.00000 0.00000 -0.00000 -0.00000 2.01067 A10 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A11 2.15103 0.00000 0.00000 0.00000 0.00000 2.15103 A12 1.92756 -0.00000 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 1.94258 0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90267 -0.00000 0.00000 0.00000 0.00000 1.90267 A17 1.86640 -0.00000 0.00000 -0.00000 -0.00000 1.86640 A18 1.93474 -0.00000 0.00000 0.00000 0.00000 1.93475 A19 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91787 A20 1.89779 0.00000 0.00000 0.00000 0.00000 1.89779 A21 1.91674 -0.00000 0.00000 -0.00000 -0.00000 1.91674 A22 1.93029 -0.00000 0.00000 0.00000 0.00000 1.93029 A23 1.87349 0.00000 0.00000 0.00000 0.00000 1.87349 A24 1.91044 0.00000 0.00000 -0.00000 -0.00000 1.91044 A25 1.90219 -0.00000 0.00000 0.00000 0.00000 1.90219 A26 1.93024 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A27 1.93973 0.00000 0.00000 0.00000 0.00000 1.93973 A28 1.91418 -0.00000 0.00000 -0.00000 -0.00000 1.91418 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91405 0.00000 0.00000 0.00000 0.00000 1.91405 A31 1.90935 -0.00000 0.00000 0.00000 0.00000 1.90935 A32 1.89582 0.00000 0.00000 -0.00000 -0.00000 1.89582 A33 1.92139 0.00000 0.00000 -0.00000 -0.00000 1.92139 A34 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A35 1.92829 0.00000 0.00000 -0.00000 -0.00000 1.92829 A36 1.89764 0.00000 0.00000 0.00000 0.00000 1.89764 A37 1.89452 0.00000 0.00000 0.00000 0.00000 1.89452 A38 1.89240 0.00000 0.00000 0.00000 0.00000 1.89240 A39 1.98203 0.00000 0.00000 0.00000 0.00000 1.98203 A40 2.15582 -0.00000 0.00000 -0.00000 -0.00000 2.15581 A41 2.14534 -0.00000 0.00000 0.00000 0.00000 2.14534 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10815 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A44 2.24822 0.00000 0.00000 0.00000 0.00000 2.24822 A45 1.99045 0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08372 -0.00000 0.00000 0.00000 0.00000 2.08372 A47 2.20895 -0.00000 0.00000 -0.00000 -0.00000 2.20894 A48 2.11562 -0.00000 0.00000 -0.00000 -0.00000 2.11562 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07813 -0.00000 0.00000 -0.00000 -0.00000 2.07813 A51 2.10696 0.00000 0.00000 0.00000 0.00000 2.10696 A52 2.09791 0.00000 0.00000 0.00000 0.00000 2.09791 A53 2.07814 -0.00000 0.00000 -0.00000 -0.00000 2.07814 A54 2.08860 -0.00000 0.00000 0.00000 0.00000 2.08860 A55 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A56 2.09302 0.00000 0.00000 -0.00000 -0.00000 2.09302 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09348 0.00000 0.00000 0.00000 0.00000 2.09348 A59 2.09722 0.00000 0.00000 -0.00000 -0.00000 2.09722 A60 2.08824 -0.00000 0.00000 -0.00000 -0.00000 2.08824 A61 2.09302 0.00000 0.00000 0.00000 0.00000 2.09302 A62 2.10192 -0.00000 0.00000 -0.00000 -0.00000 2.10192 A63 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A64 2.08253 0.00000 0.00000 0.00000 0.00000 2.08254 A65 2.09345 -0.00000 0.00000 -0.00000 -0.00000 2.09345 A66 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A67 2.13671 -0.00000 0.00000 -0.00000 -0.00000 2.13671 A68 2.04572 0.00000 0.00000 0.00000 0.00000 2.04572 A69 2.09382 -0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08747 0.00000 0.00000 0.00000 0.00000 2.08747 A71 2.10189 -0.00000 0.00000 -0.00000 -0.00000 2.10189 A72 2.07048 0.00000 0.00000 0.00000 0.00000 2.07048 A73 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A74 2.13573 -0.00000 0.00000 -0.00000 -0.00000 2.13573 A75 2.06327 0.00000 0.00000 0.00000 0.00000 2.06327 A76 2.10042 -0.00000 0.00000 -0.00000 -0.00000 2.10042 A77 2.11950 0.00000 0.00000 -0.00000 -0.00000 2.11950 A78 2.08233 -0.00000 0.00000 -0.00000 -0.00000 2.08233 A79 2.11930 0.00000 0.00000 -0.00000 -0.00000 2.11929 A80 2.08156 0.00000 0.00000 0.00000 0.00000 2.08156 A81 2.08326 -0.00000 0.00000 -0.00000 -0.00000 2.08326 A82 2.05437 0.00000 0.00000 0.00000 0.00000 2.05437 A83 2.14550 0.00000 0.00000 0.00000 0.00000 2.14550 A84 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14206 -0.00000 0.00000 -0.00000 -0.00000 3.14206 D1 0.00074 -0.00000 0.00000 -0.00000 -0.00000 0.00074 D2 3.14060 -0.00000 0.00000 -0.00001 -0.00001 3.14059 D3 0.00746 0.00000 0.00000 0.00000 0.00000 0.00746 D4 -3.10984 0.00000 0.00000 -0.00000 -0.00000 -3.10984 D5 1.28385 -0.00000 0.00000 -0.00000 -0.00000 1.28385 D6 -0.82652 -0.00000 0.00000 0.00000 0.00000 -0.82652 D7 -2.93370 0.00000 0.00000 0.00000 0.00000 -2.93370 D8 0.00848 -0.00000 0.00000 -0.00000 -0.00000 0.00847 D9 3.06138 -0.00000 0.00000 0.00000 0.00000 3.06138 D10 -0.01004 0.00000 0.00000 0.00000 0.00000 -0.01004 D11 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D12 -3.05384 0.00000 0.00000 -0.00000 -0.00000 -3.05385 D13 0.09595 -0.00000 0.00000 -0.00001 -0.00001 0.09595 D14 -1.55450 -0.00000 0.00000 -0.00003 -0.00003 -1.55453 D15 2.58924 -0.00000 0.00000 -0.00004 -0.00004 2.58921 D16 0.54035 -0.00000 0.00000 -0.00004 -0.00004 0.54031 D17 1.47965 -0.00000 0.00000 -0.00002 -0.00002 1.47963 D18 -0.65979 -0.00000 0.00000 -0.00003 -0.00003 -0.65982 D19 -2.70869 -0.00000 0.00000 -0.00003 -0.00003 -2.70871 D20 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00449 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D23 -3.13479 0.00000 0.00000 0.00000 0.00000 -3.13479 D24 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00667 D25 3.13966 0.00000 0.00000 0.00000 0.00000 3.13966 D26 -0.00881 0.00000 0.00000 0.00000 0.00000 -0.00881 D27 3.13451 0.00000 0.00000 0.00001 0.00001 3.13451 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13811 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000184 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.363999D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995440 7.984302 6.706312 2 9 0 -2.014304 10.796742 2.824215 3 9 0 2.463716 9.476345 0.054259 4 8 0 1.049215 8.394201 4.507364 5 7 0 1.083041 11.160031 5.095517 6 7 0 2.108683 10.875574 5.924576 7 7 0 2.700887 12.490024 4.453947 8 7 0 -0.529428 7.361504 6.476603 9 7 0 3.814988 4.264238 11.912595 10 6 0 3.051103 11.699977 5.501698 11 6 0 1.454095 12.114979 4.224474 12 6 0 -0.144469 10.404113 5.144602 13 6 0 -0.084090 9.167665 4.204838 14 6 0 -1.387653 8.322022 4.372602 15 6 0 -1.376627 7.099757 3.447386 16 6 0 -1.519681 7.874243 5.800089 17 6 0 -2.201414 7.296722 8.061957 18 6 0 -0.888166 7.035724 7.764632 19 6 0 3.016089 4.736460 11.211061 20 6 0 0.111765 6.450628 8.664181 21 6 0 -0.089865 6.417287 10.052421 22 6 0 0.857261 5.852834 10.892009 23 6 0 2.034531 5.316025 10.349379 24 6 0 2.251864 5.351057 8.964600 25 6 0 1.295159 5.914819 8.134203 26 6 0 0.062853 9.644522 2.768854 27 6 0 1.203640 9.323505 2.033377 28 6 0 1.350555 9.800486 0.738756 29 6 0 0.394162 10.599680 0.128419 30 6 0 -0.749356 10.926287 0.851617 31 6 0 -0.894022 10.448223 2.145028 32 1 0 4.024357 11.736120 5.972308 33 1 0 0.792830 12.501721 3.462245 34 1 0 0.850015 7.941972 5.352324 35 1 0 -2.242498 8.956747 4.125402 36 1 0 -2.739547 7.104414 8.979626 37 1 0 -0.985694 6.851834 10.484652 38 1 0 0.697471 5.832382 11.965091 39 1 0 3.163838 4.934682 8.549076 40 1 0 1.454579 5.937084 7.061519 41 1 0 1.972599 8.706125 2.481027 42 1 0 0.543367 10.955650 -0.885238 43 1 0 -1.529834 11.547840 0.425534 44 1 0 -0.974921 11.057099 4.874112 45 1 0 -0.276435 10.078956 6.177747 46 1 0 -0.498371 6.482905 3.651088 47 1 0 -2.273729 6.494761 3.601390 48 1 0 -1.346475 7.412749 2.400483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893172 0.000000 3 F 8.733750 5.428514 0.000000 4 O 4.621972 4.241503 4.796040 0.000000 5 N 5.414234 3.858023 5.491388 2.827876 0.000000 6 N 5.917993 5.159213 6.045206 3.047650 1.349147 7 N 7.604132 5.268420 5.338142 4.416632 2.190415 8 N 2.553793 5.229307 7.394455 2.726990 4.351582 9 N 9.344848 12.619545 13.023522 8.918718 10.074128 10 C 7.198473 5.800267 5.913049 3.990540 2.080815 11 C 6.558992 3.965888 5.037104 3.753418 1.344738 12 C 4.052464 3.005767 5.794392 2.422953 1.442429 13 C 4.016675 2.878496 4.879949 1.405045 2.474879 14 C 2.853986 2.985705 5.900305 2.441658 3.831609 15 C 3.744806 3.802983 5.648870 2.946837 5.025150 16 C 1.735287 4.200177 7.172778 2.922450 4.250528 17 C 1.714940 6.302309 9.520369 4.940261 5.874740 18 C 2.541740 6.310402 8.754519 4.026003 5.293368 19 C 8.184113 11.505262 12.134490 7.885886 9.077379 20 C 3.979966 7.583804 9.424299 4.683526 5.988090 21 C 4.700462 8.667760 10.762986 5.996111 6.959902 22 C 6.075073 9.888247 11.539816 6.874524 7.862356 23 C 6.759603 10.151818 11.112244 6.676462 7.915858 24 C 6.290313 9.249865 9.821256 5.529379 7.076732 25 C 4.973014 7.936101 8.907048 4.400202 6.065547 26 C 5.254813 2.375975 3.627872 2.357674 2.958194 27 C 6.423555 3.626432 2.351183 2.647276 3.572684 28 C 7.602494 4.082149 1.346377 4.033714 4.571792 29 C 7.848457 3.620339 2.355936 4.946554 5.045851 30 C 6.926589 2.346917 3.614131 4.796958 4.628499 31 C 5.593941 1.355652 4.073115 3.684537 3.622268 32 H 7.993276 6.874471 6.524223 4.708074 3.122816 33 H 6.729193 3.345749 4.853774 4.246143 2.133525 34 H 4.077082 4.769211 5.746984 0.978850 3.236689 35 H 2.858963 2.265114 6.244409 3.361209 4.105459 36 H 2.451049 7.214455 10.600103 6.001616 6.793123 37 H 4.426897 8.677710 11.295114 6.499825 7.202986 38 H 6.776659 10.749615 12.580382 7.893309 8.701929 39 H 7.115663 9.692829 9.658095 5.724975 7.416991 40 H 4.911206 7.321488 7.914950 3.567275 5.593066 41 H 6.561667 4.514848 2.592999 2.248550 3.694391 42 H 8.887277 4.508544 2.599758 5.991416 6.008531 43 H 7.368513 2.559790 4.514131 5.766999 5.365282 44 H 4.108715 2.313046 6.128131 3.364916 2.072396 45 H 3.472743 3.844683 6.735628 2.717706 2.046490 46 H 4.221841 4.646608 5.538215 2.604089 5.144195 47 H 3.518542 4.379309 6.626868 3.933271 5.938440 48 H 4.646065 3.475191 4.927551 3.337892 5.216117 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428663 6.389663 0.000000 9 N 9.081718 11.159579 7.616891 0.000000 10 C 1.321598 1.358164 5.709027 9.847504 0.000000 11 C 2.203397 1.322046 5.621563 11.239001 2.086615 12 C 2.430500 3.595007 3.343634 9.958971 3.466765 13 C 3.268441 4.342375 2.936232 9.932569 4.233662 14 C 4.599306 5.839093 2.466974 10.019210 5.691045 15 C 5.704441 6.833320 3.156328 10.327284 6.707236 16 C 4.710468 6.397712 1.304290 8.879952 5.968027 17 C 5.996125 8.001292 2.305012 7.760184 7.316592 18 C 5.206857 7.320609 1.376171 6.856121 6.511065 19 C 8.152240 10.289591 6.471216 1.163350 9.004921 20 C 5.574340 7.804097 2.454857 5.389467 6.796813 21 C 6.461349 8.718334 3.724412 4.831536 7.647324 22 C 7.174215 9.428674 4.867731 3.509043 8.249696 23 C 7.105840 9.309480 5.075063 2.592283 8.080115 24 C 6.307339 8.456504 4.238822 3.509303 7.275937 25 C 5.491207 7.665095 2.858261 4.832204 6.594048 26 C 3.957207 4.230324 4.394356 11.253175 4.541252 27 C 4.285960 4.257669 5.157056 11.402380 4.592384 28 C 5.350074 4.781176 6.511977 12.711339 5.402364 29 C 6.050714 5.254005 7.185975 13.809659 6.094434 30 C 5.822875 5.227450 6.663071 13.695305 6.055191 31 C 4.846013 4.735337 5.331351 12.482860 5.328989 32 H 2.100625 2.150666 6.334710 9.547768 1.081667 33 H 3.230928 2.150416 6.103814 12.181871 3.146738 34 H 3.243106 4.991752 1.871847 8.084179 4.357718 35 H 5.084457 6.085149 3.317764 10.924887 6.118964 36 H 6.860052 8.892968 3.349007 7.722100 8.169872 37 H 6.823485 9.041542 4.066006 5.637484 8.039282 38 H 7.994569 10.234997 5.828122 3.490093 9.041223 39 H 6.579935 8.606254 4.881068 3.490952 7.420811 40 H 5.109714 7.161965 2.511451 5.648263 6.180038 41 H 4.072230 4.329054 4.902322 10.586747 4.387570 42 H 6.987861 5.959538 8.262292 14.807533 6.901863 43 H 6.627987 5.917332 7.425743 14.614053 6.839267 44 H 3.262674 3.967540 4.052637 10.891577 4.125049 45 H 2.527347 4.201093 2.745518 9.134504 3.762614 46 H 5.591155 6.853124 2.959127 9.580191 6.575816 47 H 6.617723 7.836889 3.472848 10.541529 7.685004 48 H 6.028972 6.810034 4.157516 11.270940 6.880156 11 12 13 14 15 11 C 0.000000 12 C 2.515771 0.000000 13 C 3.324614 1.554222 0.000000 14 C 4.741729 2.544915 1.562860 0.000000 15 C 5.811137 3.913761 2.553552 1.532997 0.000000 16 C 5.413848 2.953153 2.505731 1.501884 2.481028 17 C 7.162725 4.732638 4.781303 3.914689 4.691837 18 C 6.619497 4.331707 4.226564 3.661955 4.345263 19 C 10.280795 8.883318 8.850641 8.888965 9.227988 20 C 7.321046 5.299353 5.225552 4.916098 5.463664 21 C 8.295328 6.323326 6.462108 6.129650 6.763728 22 C 9.166608 7.399344 7.522799 7.323878 7.871943 23 C 9.169359 7.597788 7.555069 7.514600 7.902860 24 C 8.297944 6.772604 6.532880 6.569563 6.831072 25 C 7.331659 5.582473 5.284245 5.209774 5.523475 26 C 3.187090 2.502826 1.520208 2.534755 3.001389 27 C 3.557522 3.558768 2.529383 3.631768 3.688124 28 C 4.185430 4.691581 3.804259 4.784190 4.697674 29 C 4.494136 5.048808 4.347020 5.135726 5.138161 30 C 4.200518 4.366724 3.844401 4.425716 4.666243 31 C 3.551876 3.092122 2.557075 3.118732 3.625090 32 H 3.131246 4.454038 5.157544 6.595830 7.552598 33 H 1.080664 2.847597 3.526523 4.801368 5.821338 34 H 4.364739 2.663510 1.921354 2.472135 3.048942 35 H 4.863029 2.745062 2.170143 1.093044 2.158205 36 H 8.081081 5.685935 5.840125 4.953267 5.697653 37 H 8.534817 6.468577 6.753668 6.299220 7.052475 38 H 9.998033 8.254009 8.482717 8.257841 8.857732 39 H 8.554652 7.242238 6.880377 7.045074 7.164539 40 H 6.798177 5.117214 4.578732 4.582193 4.735979 41 H 3.863773 3.802600 2.722960 3.875162 3.838174 42 H 5.318142 6.093954 5.431341 6.189485 6.109495 43 H 4.863890 5.049450 4.694523 5.099555 5.379638 44 H 2.727867 1.090508 2.193507 2.811140 4.225811 45 H 3.309895 1.091115 2.181701 2.753211 4.188189 46 H 5.988418 4.210903 2.772400 2.166508 1.092399 47 H 6.772869 4.711506 3.507575 2.172276 1.092945 48 H 5.768977 4.233587 2.815855 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726416 6.610153 5.692775 0.000000 20 C 3.590448 2.535615 1.466761 4.226117 0.000000 21 C 4.716930 3.032159 2.500745 3.716796 1.403202 22 C 5.971900 4.410158 3.771767 2.451249 2.424116 23 C 6.314502 5.205639 4.263852 1.428932 2.797185 24 C 5.532192 4.942879 3.760029 2.451194 2.424734 25 C 4.148585 3.760438 2.481919 3.717146 1.402993 26 C 3.850543 6.217396 5.715598 10.202035 6.705090 27 C 4.868773 7.214293 6.515895 10.419013 7.308432 28 C 6.129090 8.515550 7.875196 11.751064 8.693015 29 C 6.577130 8.977058 8.523960 12.809246 9.494926 30 C 5.864789 8.201904 7.933822 12.641622 9.044845 31 C 4.514011 6.830175 6.574582 11.406408 7.713088 32 H 6.758706 7.926860 7.031289 8.800930 7.105701 33 H 5.676863 7.564051 7.156354 11.193136 8.008727 34 H 2.412579 4.131547 3.108342 7.020825 3.706416 35 H 2.121051 4.272452 4.332268 9.781110 5.694182 36 H 3.491442 1.081058 2.215522 6.611645 2.942264 37 H 4.824479 2.746880 2.727973 4.584402 2.163215 38 H 6.862377 5.077625 4.648240 2.673125 3.409001 39 H 6.175216 5.882384 4.631249 2.673440 3.409764 40 H 3.766963 4.026882 2.681387 4.593311 2.152999 41 H 4.889193 7.110244 6.236240 9.646792 6.839690 42 H 7.644922 10.048576 9.603924 13.824367 10.567541 43 H 6.510089 8.765728 8.639056 13.542078 9.826073 44 H 3.359282 5.080067 4.953190 9.799774 6.063422 45 H 2.559110 3.872547 3.486212 8.044701 4.415633 46 H 2.756284 4.797752 4.168789 8.517904 5.050190 47 H 2.702931 4.532663 4.420974 9.432968 5.596819 48 H 3.435156 5.726838 5.396878 10.189247 6.502773 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411227 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967980 8.999646 8.949176 7.849387 6.649528 27 C 8.626954 9.520552 9.268558 8.057355 6.989106 28 C 10.013251 10.904854 10.627430 9.395439 8.354287 29 C 10.780191 11.772930 11.622213 10.444003 9.319458 30 C 10.267464 11.363566 11.376843 10.291308 9.073639 31 C 8.911901 10.034653 10.110749 9.076578 7.823969 32 H 7.865375 8.297410 8.020959 7.270803 6.783057 33 H 9.012763 9.970619 10.030386 9.139840 8.091156 34 H 5.029807 5.920529 5.767949 4.661176 3.470786 35 H 6.797959 8.064103 8.383658 7.524502 6.151328 36 H 2.940042 4.261536 5.278861 5.290432 4.290540 37 H 1.085433 2.135515 3.390983 3.878746 3.406596 38 H 2.149492 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395891 2.144949 1.084694 41 H 8.174261 8.951528 8.567822 7.305558 6.341034 42 H 11.858757 12.839035 12.658814 11.460791 10.359802 43 H 11.003319 12.152301 12.248384 11.207899 9.956661 44 H 7.008999 8.164335 8.485003 7.726782 6.498039 45 H 5.334391 6.431923 6.740073 6.042505 4.861858 46 H 6.414691 7.393624 7.255640 6.089194 4.861872 47 H 6.811099 7.960420 8.092334 7.110069 5.798249 48 H 7.818067 8.910432 8.888892 7.764422 6.488264 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396676 2.382780 2.726772 2.397722 1.386502 32 H 5.507305 5.412239 6.187565 6.972866 7.047386 33 H 3.029396 3.508772 3.876225 3.858898 3.416974 34 H 3.192587 3.612353 4.998962 5.878809 5.632095 35 H 2.761865 4.048079 5.009121 5.062319 4.101979 36 H 7.271814 8.289962 9.586953 10.019026 9.199571 37 H 8.272369 9.073390 10.446774 11.099636 10.461950 38 H 9.975266 10.539597 11.924888 12.764245 12.310585 39 H 8.075250 8.096820 9.378973 10.520018 10.510152 40 H 5.840288 6.067375 7.410400 8.422124 8.265130 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383489 2.165420 1.084906 44 H 2.739427 3.977593 4.907961 4.960365 4.030938 45 H 3.453173 4.465102 5.683948 6.108619 5.413806 46 H 3.330034 3.685490 4.786078 5.491233 5.257725 47 H 4.009205 4.748953 5.679606 6.002460 5.433543 48 H 2.665091 3.207622 3.966937 4.283528 3.885934 31 32 33 34 35 31 C 0.000000 32 H 6.363741 0.000000 33 H 2.966038 4.162851 0.000000 34 H 4.428285 4.985619 4.936292 0.000000 35 H 2.822192 7.099962 4.713791 3.478325 0.000000 36 H 7.829352 8.731956 8.488233 5.171439 5.219357 37 H 9.082497 8.325750 9.186869 5.558689 6.815445 38 H 10.966881 9.046312 10.806830 6.942790 8.936767 39 H 9.374284 7.323919 9.421125 4.961531 8.060668 40 H 7.073768 6.435757 7.515793 2.703040 5.604243 41 H 3.371248 5.057630 4.094043 3.176234 4.531426 42 H 3.392061 7.729965 4.620950 6.934224 6.071504 43 H 2.137773 7.851827 3.940339 6.552803 4.572819 44 H 2.797351 5.163321 2.684258 3.641854 2.564917 45 H 4.096413 4.613590 3.793029 2.552825 3.055631 46 H 4.260106 7.310226 6.158652 2.615573 3.063796 47 H 4.433334 8.529888 6.745866 3.862378 2.517328 48 H 3.079622 7.765005 5.621529 3.717258 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324844 0.000000 38 H 4.726961 2.462524 0.000000 39 H 6.304210 4.963924 4.307898 0.000000 40 H 4.757362 4.302272 4.962781 2.477741 0.000000 41 H 8.185449 8.732004 9.991587 7.243207 5.377438 42 H 11.087159 12.184159 13.834833 11.494573 9.442842 43 H 9.714933 11.114604 13.068616 11.478517 9.188232 44 H 5.965976 7.011600 8.965298 8.253404 6.074684 45 H 4.771304 5.428332 7.243979 6.627385 4.575213 46 H 5.813989 6.860845 8.424718 6.308650 3.967742 47 H 5.432687 7.011835 8.900465 7.515356 5.117009 48 H 6.732076 8.111632 9.907422 8.018038 5.634603 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465625 5.956979 4.509833 0.000000 45 H 4.539665 7.164247 6.067667 1.773165 0.000000 46 H 3.523838 6.455146 6.092756 4.758796 4.400551 47 H 4.916975 6.925706 6.014404 4.911380 4.844920 48 H 3.563082 5.188411 4.586177 4.420201 4.745668 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327057 0.0737501 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8659403046 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8115338725 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= -0.000029 -0.000003 0.000008 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 3.66D-15 for 3278. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2391 71. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3278. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2255 856. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000237 -0.000003065 -0.000001847 2 9 -0.000000551 -0.000001560 -0.000001119 3 9 0.000002236 0.000002612 0.000001221 4 8 0.000000621 0.000000961 -0.000000053 5 7 -0.000002218 0.000001147 0.000000764 6 7 -0.000001913 0.000001108 0.000001169 7 7 -0.000002963 0.000002197 0.000001720 8 7 0.000000250 -0.000000908 -0.000000653 9 7 0.000000063 0.000001987 0.000001181 10 6 -0.000002787 0.000002311 0.000002241 11 6 -0.000002432 0.000000902 0.000001150 12 6 -0.000001427 -0.000000463 0.000000049 13 6 0.000000191 -0.000000026 -0.000000172 14 6 0.000000718 -0.000001323 -0.000000915 15 6 0.000002280 -0.000000992 -0.000000991 16 6 0.000000357 -0.000001768 -0.000001170 17 6 -0.000000451 -0.000002492 -0.000001667 18 6 0.000000106 -0.000001402 -0.000000762 19 6 0.000000213 0.000001397 0.000000924 20 6 0.000000030 -0.000000668 -0.000000375 21 6 -0.000000720 -0.000001000 -0.000000692 22 6 -0.000000456 -0.000000487 -0.000000167 23 6 -0.000000086 0.000000748 0.000000514 24 6 0.000000747 0.000001101 0.000000569 25 6 0.000000745 0.000000371 0.000000117 26 6 0.000000648 0.000000123 0.000000161 27 6 0.000001244 0.000001216 0.000000582 28 6 0.000001188 0.000001636 0.000000934 29 6 0.000001214 0.000000844 0.000000286 30 6 0.000000538 -0.000000249 -0.000000217 31 6 0.000000051 -0.000000441 -0.000000370 32 1 -0.000002948 0.000003081 0.000002474 33 1 -0.000002249 0.000000696 0.000000909 34 1 0.000000635 0.000000299 0.000000354 35 1 0.000000330 -0.000002032 -0.000001308 36 1 -0.000000630 -0.000003160 -0.000001846 37 1 -0.000001299 -0.000001857 -0.000000964 38 1 -0.000001221 -0.000000670 -0.000000216 39 1 0.000001374 0.000001918 0.000001002 40 1 0.000001315 0.000000722 0.000000193 41 1 0.000001465 0.000001815 0.000000953 42 1 0.000001346 0.000001134 0.000000528 43 1 0.000000124 -0.000000816 -0.000000542 44 1 -0.000001805 -0.000001052 -0.000000322 45 1 -0.000001692 -0.000000515 -0.000000030 46 1 0.000002732 -0.000000445 -0.000000764 47 1 0.000002720 -0.000001971 -0.000001741 48 1 0.000002605 -0.000000963 -0.000001092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003160 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 0.000000604 RMS 0.000000092 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= -1.05D-11 DEPred=-2.36D-11 R= 4.42D-01 Trust test= 4.42D-01 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-1.05852206D-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= 2.39759517D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003110 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 0.00000 0.00000 0.00000 0.00000 3.27922 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R4 2.54428 0.00000 0.00000 0.00000 0.00000 2.54429 R5 2.65515 -0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.84976 0.00000 0.00000 0.00000 0.00000 1.84976 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54119 -0.00000 0.00000 -0.00000 -0.00000 2.54119 R9 2.72580 -0.00000 0.00000 -0.00000 -0.00000 2.72580 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49830 -0.00000 0.00000 -0.00000 -0.00000 2.49830 R13 2.46475 -0.00000 0.00000 -0.00000 -0.00000 2.46475 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06076 -0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70029 0.00000 0.00000 0.00000 0.00000 2.70029 R33 2.65167 -0.00000 0.00000 -0.00000 -0.00000 2.65167 R34 2.65127 -0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65140 -0.00000 0.00000 -0.00000 -0.00000 2.65140 R38 2.05055 -0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64971 -0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 -0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 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 1.56443 0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85047 0.00000 0.00000 0.00000 0.00000 1.85047 A3 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11243 0.00000 0.00000 0.00000 0.00000 2.11244 A5 2.25108 -0.00000 0.00000 -0.00000 -0.00000 2.25108 A6 1.78642 -0.00000 0.00000 -0.00000 -0.00000 1.78642 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96125 0.00000 0.00000 0.00000 0.00000 1.96125 A9 2.01067 -0.00000 0.00000 0.00000 0.00000 2.01067 A10 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15103 -0.00000 0.00000 -0.00000 -0.00000 2.15103 A12 1.92756 0.00000 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 1.94258 -0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90267 0.00000 0.00000 -0.00000 -0.00000 1.90267 A17 1.86640 0.00000 0.00000 0.00000 0.00000 1.86640 A18 1.93475 0.00000 0.00000 -0.00000 -0.00000 1.93474 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89779 -0.00000 0.00000 -0.00000 -0.00000 1.89779 A21 1.91674 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000188 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.492039D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995442 7.984300 6.706317 2 9 0 -2.014302 10.796733 2.824207 3 9 0 2.463750 9.476363 0.054291 4 8 0 1.049215 8.394193 4.507370 5 7 0 1.083031 11.160042 5.095506 6 7 0 2.108706 10.875577 5.924522 7 7 0 2.700839 12.490066 4.453908 8 7 0 -0.529433 7.361493 6.476605 9 7 0 3.814983 4.264220 11.912591 10 6 0 3.051101 11.700001 5.501631 11 6 0 1.454045 12.115011 4.224470 12 6 0 -0.144468 10.404106 5.144611 13 6 0 -0.084089 9.167660 4.204845 14 6 0 -1.387653 8.322017 4.372607 15 6 0 -1.376625 7.099754 3.447389 16 6 0 -1.519684 7.874235 5.800092 17 6 0 -2.201416 7.296721 8.061963 18 6 0 -0.888170 7.035719 7.764636 19 6 0 3.016084 4.736445 11.211059 20 6 0 0.111760 6.450620 8.664184 21 6 0 -0.089853 6.417309 10.052427 22 6 0 0.857272 5.852852 10.892013 23 6 0 2.034525 5.316012 10.349379 24 6 0 2.251843 5.351016 8.964597 25 6 0 1.295139 5.914781 8.134201 26 6 0 0.062860 9.644520 2.768864 27 6 0 1.203655 9.323511 2.033396 28 6 0 1.350580 9.800496 0.738779 29 6 0 0.394190 10.599687 0.128434 30 6 0 -0.749336 10.926287 0.851622 31 6 0 -0.894012 10.448220 2.145031 32 1 0 4.024370 11.736147 5.972208 33 1 0 0.792749 12.501762 3.462272 34 1 0 0.850016 7.941961 5.352328 35 1 0 -2.242498 8.956743 4.125405 36 1 0 -2.739547 7.104415 8.979633 37 1 0 -0.985669 6.851881 10.484660 38 1 0 0.697495 5.832423 11.965098 39 1 0 3.163804 4.934616 8.549070 40 1 0 1.454546 5.937024 7.061515 41 1 0 1.972612 8.706132 2.481052 42 1 0 0.543402 10.955662 -0.885220 43 1 0 -1.529814 11.547838 0.425534 44 1 0 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6.302315 9.520369 4.940261 5.874752 18 C 2.541740 6.310408 8.754516 4.026003 5.293386 19 C 8.184113 11.505266 12.134470 7.885883 9.077405 20 C 3.979965 7.583810 9.424290 4.683525 5.988112 21 C 4.700464 8.667758 10.762966 5.996099 6.959902 22 C 6.075075 9.888245 11.539794 6.874513 7.862362 23 C 6.759603 10.151823 11.112228 6.676459 7.915883 24 C 6.290311 9.249877 9.821250 5.529387 7.076777 25 C 4.973012 7.936114 8.907047 4.400213 6.065594 26 C 5.254815 2.375976 3.627872 2.357671 2.958178 27 C 6.423558 3.626433 2.351183 2.647268 3.572662 28 C 7.602499 4.082148 1.346378 4.033706 4.571763 29 C 7.848465 3.620339 2.355936 4.946548 5.045820 30 C 6.926596 2.346916 3.614131 4.796955 4.628472 31 C 5.593946 1.355652 4.073115 3.684535 3.622249 32 H 7.993312 6.874444 6.524102 4.708074 3.122817 33 H 6.729166 3.345712 4.853825 4.246189 2.133525 34 H 4.077086 4.769218 5.746975 0.978850 3.236711 35 H 2.858964 2.265117 6.244418 3.361210 4.105456 36 H 2.451050 7.214462 10.600103 6.001615 6.793133 37 H 4.426899 8.677700 11.295088 6.499806 7.202968 38 H 6.776661 10.749609 12.580353 7.893294 8.701923 39 H 7.115661 9.692846 9.658096 5.724990 7.417051 40 H 4.911202 7.321506 7.914961 3.567300 5.593132 41 H 6.561667 4.514848 2.592999 2.248540 3.694373 42 H 8.887286 4.508543 2.599758 5.991410 6.008498 43 H 7.368521 2.559789 4.514131 5.766996 5.365256 44 H 4.108694 2.313063 6.128137 3.364916 2.072394 45 H 3.472755 3.844707 6.735614 2.717702 2.046492 46 H 4.221846 4.646603 5.538224 2.604085 5.144199 47 H 3.518550 4.379304 6.626882 3.933269 5.938442 48 H 4.646070 3.475182 4.927567 3.337888 5.216110 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428697 6.389697 0.000000 9 N 9.081761 11.159651 7.616889 0.000000 10 C 1.321598 1.358164 5.709067 9.847576 0.000000 11 C 2.203397 1.322046 5.621586 11.239046 2.086615 12 C 2.430501 3.595007 3.343636 9.958966 3.466766 13 C 3.268428 4.342378 2.936233 9.932564 4.233654 14 C 4.599308 5.839094 2.466973 10.019207 5.691047 15 C 5.704433 6.833320 3.156326 10.327280 6.707231 16 C 4.710493 6.397728 1.304289 8.879951 5.968051 17 C 5.996166 8.001313 2.305012 7.760184 7.316632 18 C 5.206898 7.320643 1.376171 6.856120 6.511112 19 C 8.152284 10.289660 6.471215 1.163350 9.004993 20 C 5.574386 7.804144 2.454857 5.389467 6.796872 21 C 6.461378 8.718358 3.724408 4.831537 7.647364 22 C 7.174247 9.428709 4.867728 3.509043 8.249743 23 C 7.105886 9.309544 5.075062 2.592283 8.080186 24 C 6.307402 8.456593 4.238823 3.509302 7.276027 25 C 5.491272 7.665177 2.858263 4.832204 6.594134 26 C 3.957166 4.230300 4.394356 11.253168 4.541211 27 C 4.285894 4.257642 5.157055 11.402366 4.592322 28 C 5.349999 4.781127 6.511976 12.711322 5.402282 29 C 6.050646 5.253941 7.185976 13.809646 6.094351 30 C 5.822825 5.227387 6.663073 13.695298 6.055125 31 C 4.845978 4.735294 5.331353 12.482857 5.328943 32 H 2.100625 2.150666 6.334757 9.547863 1.081667 33 H 3.230929 2.150416 6.103829 12.181908 3.146738 34 H 3.243117 4.991790 1.871850 8.084173 4.357744 35 H 5.084459 6.085136 3.317763 10.924885 6.118959 36 H 6.860096 8.892987 3.349006 7.722099 8.169915 37 H 6.823499 9.041540 4.066001 5.637485 8.039301 38 H 7.994590 10.235017 5.828118 3.490093 9.041258 39 H 6.580007 8.606365 4.881070 3.490951 7.420918 40 H 5.109792 7.162068 2.511455 5.648263 6.180140 41 H 4.072161 4.329045 4.902319 10.586730 4.387515 42 H 6.987788 5.959465 8.262294 14.807519 6.901773 43 H 6.627943 5.917264 7.425745 14.614048 6.839202 44 H 3.262681 3.967533 4.052626 10.891565 4.125050 45 H 2.527361 4.201095 2.745523 9.134492 3.762623 46 H 5.591146 6.853135 2.959125 9.580185 6.575816 47 H 6.617722 7.836889 3.472847 10.541527 7.685004 48 H 6.028951 6.810022 4.157514 11.270935 6.880135 11 12 13 14 15 11 C 0.000000 12 C 2.515769 0.000000 13 C 3.324623 1.554222 0.000000 14 C 4.741729 2.544916 1.562861 0.000000 15 C 5.811140 3.913760 2.553551 1.532996 0.000000 16 C 5.413855 2.953155 2.505732 1.501884 2.481028 17 C 7.162727 4.732634 4.781301 3.914689 4.691841 18 C 6.619513 4.331704 4.226563 3.661955 4.345264 19 C 10.280838 8.883314 8.850636 8.888963 9.227985 20 C 7.321073 5.299349 5.225549 4.916096 5.463664 21 C 8.295331 6.323306 6.462095 6.129646 6.763730 22 C 9.166619 7.399327 7.522787 7.323874 7.871944 23 C 9.169398 7.597784 7.555065 7.514598 7.902858 24 C 8.298007 6.772616 6.532885 6.569563 6.831066 25 C 7.331719 5.582487 5.284253 5.209775 5.523468 26 C 3.187085 2.502825 1.520208 2.534757 3.001391 27 C 3.557523 3.558761 2.529381 3.631773 3.688132 28 C 4.185418 4.691575 3.804258 4.784196 4.697683 29 C 4.494108 5.048805 4.347020 5.135732 5.138169 30 C 4.200482 4.366725 3.844402 4.425721 4.666246 31 C 3.551849 3.092126 2.557077 3.118735 3.625089 32 H 3.131246 4.454039 5.157532 6.595833 7.552590 33 H 1.080664 2.847595 3.526542 4.801367 5.821348 34 H 4.364775 2.663514 1.921356 2.472137 3.048940 35 H 4.863014 2.745064 2.170144 1.093044 2.158205 36 H 8.081080 5.685929 5.840123 4.953268 5.697658 37 H 8.534795 6.468543 6.753647 6.299213 7.052480 38 H 9.998030 8.253983 8.482700 8.257835 8.857736 39 H 8.554736 7.242260 6.880390 7.045076 7.164529 40 H 6.798260 5.117244 4.578752 4.582196 4.735967 41 H 3.863790 3.802590 2.722957 3.875166 3.838183 42 H 5.318110 6.093951 5.431341 6.189491 6.109503 43 H 4.863847 5.049454 4.694524 5.099559 5.379639 44 H 2.727855 1.090508 2.193505 2.811130 4.225802 45 H 3.309891 1.091115 2.181703 2.753222 4.188196 46 H 5.988433 4.210901 2.772398 2.166508 1.092399 47 H 6.772870 4.711507 3.507575 2.172276 1.092945 48 H 5.768974 4.233586 2.815853 2.172032 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726414 6.610153 5.692775 0.000000 20 C 3.590448 2.535615 1.466760 4.226117 0.000000 21 C 4.716927 3.032163 2.500745 3.716796 1.403202 22 C 5.971899 4.410161 3.771767 2.451249 2.424116 23 C 6.314501 5.205639 4.263852 1.428932 2.797185 24 C 5.532191 4.942877 3.760028 2.451194 2.424733 25 C 4.148585 3.760435 2.481918 3.717146 1.402993 26 C 3.850545 6.217395 5.715597 10.202028 6.705087 27 C 4.868775 7.214291 6.515891 10.419000 7.308426 28 C 6.129094 8.515550 7.875193 11.751050 8.693008 29 C 6.577135 8.977061 8.523961 12.809235 9.494923 30 C 5.864794 8.201908 7.933824 12.641616 9.044844 31 C 4.514015 6.830178 6.574584 11.406405 7.713088 32 H 6.758737 7.926916 7.031350 8.801024 7.105775 33 H 5.676861 7.564035 7.156358 11.193170 8.008742 34 H 2.412583 4.131549 3.108343 7.020820 3.706415 35 H 2.121051 4.272452 4.332267 9.781108 5.694181 36 H 3.491443 1.081058 2.215521 6.611643 2.942262 37 H 4.824475 2.746887 2.727972 4.584403 2.163214 38 H 6.862374 5.077629 4.648240 2.673125 3.409001 39 H 6.175217 5.882380 4.631248 2.673439 3.409764 40 H 3.766964 4.026876 2.681386 4.593311 2.152999 41 H 4.889193 7.110240 6.236235 9.646775 6.839680 42 H 7.644927 10.048580 9.603925 13.824355 10.567537 43 H 6.510094 8.765733 8.639059 13.542075 9.826074 44 H 3.359268 5.080045 4.953173 9.799761 6.063407 45 H 2.559124 3.872550 3.486213 8.044689 4.415628 46 H 2.756283 4.797756 4.168790 8.517899 5.050189 47 H 2.702931 4.532670 4.420978 9.432966 5.596821 48 H 3.435155 5.726841 5.396879 10.189243 6.502772 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411227 1.403059 0.000000 24 C 2.793545 2.431378 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967967 8.999633 8.949170 7.849390 6.649535 27 C 8.626936 9.520533 9.268547 8.057355 6.989109 28 C 10.013234 10.904835 10.627418 9.395437 8.354289 29 C 10.780177 11.772915 11.622205 10.444003 9.319462 30 C 10.267454 11.363555 11.376839 10.291311 9.073645 31 C 8.911892 10.034645 10.110747 9.076584 7.823977 32 H 7.865435 8.297479 8.021050 7.270911 6.783157 33 H 9.012752 9.970618 10.030416 9.139896 8.091208 34 H 5.029796 5.920519 5.767945 4.661181 3.470795 35 H 6.797955 8.064099 8.383657 7.524503 6.151330 36 H 2.940047 4.261539 5.278859 5.290426 4.290533 37 H 1.085433 2.135516 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878755 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144950 1.084695 41 H 8.174240 8.951506 8.567807 7.305555 6.341034 42 H 11.858743 12.839019 12.658804 11.460791 10.359805 43 H 11.003312 12.152293 12.248382 11.207904 9.956668 44 H 7.008967 8.164307 8.484991 7.726784 6.498042 45 H 5.334367 6.431901 6.740062 6.042510 4.861868 46 H 6.414694 7.393625 7.255636 6.089186 4.861863 47 H 6.811109 7.960428 8.092333 7.110059 5.798239 48 H 7.818068 8.910432 8.888888 7.764416 6.488259 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789203 2.385327 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507257 5.412162 6.187462 6.972765 7.047308 33 H 3.029419 3.508818 3.876264 3.858913 3.416963 34 H 3.192586 3.612347 4.998955 5.878805 5.632094 35 H 2.761869 4.048085 5.009129 5.062329 4.101987 36 H 7.271814 8.289960 9.586953 10.019030 9.199577 37 H 8.272349 9.073365 10.446751 11.099616 10.461934 38 H 9.975248 10.539573 11.924864 12.764224 12.310569 39 H 8.075260 8.096826 9.378978 10.520024 10.510162 40 H 5.840305 6.067390 7.410413 8.422137 8.265144 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383488 2.165421 1.084906 44 H 2.739433 3.977598 4.907968 4.960377 4.030952 45 H 3.453173 4.465092 5.683939 6.108618 5.413813 46 H 3.330034 3.685495 4.786084 5.491237 5.257725 47 H 4.009207 4.748961 5.679617 6.002470 5.433548 48 H 2.665092 3.207632 3.966949 4.283537 3.885936 31 32 33 34 35 31 C 0.000000 32 H 6.363688 0.000000 33 H 2.966027 4.162851 0.000000 34 H 4.428286 4.985642 4.936332 0.000000 35 H 2.822198 7.099959 4.713771 3.478328 0.000000 36 H 7.829356 8.732017 8.488212 5.171440 5.219359 37 H 9.082481 8.325790 9.186831 5.558674 6.815437 38 H 10.966868 9.046369 10.806813 6.942776 8.936762 39 H 9.374295 7.324044 9.421205 4.961542 8.060671 40 H 7.073784 6.435869 7.515870 2.703063 5.604246 41 H 3.371248 5.057556 4.094102 3.176225 4.531431 42 H 3.392062 7.729853 4.620961 6.934220 6.071515 43 H 2.137773 7.851752 3.940310 6.552803 4.572826 44 H 2.797364 5.163325 2.684238 3.641853 2.564907 45 H 4.096423 4.613602 3.793020 2.552824 3.055648 46 H 4.260104 7.310221 6.158677 2.615569 3.063796 47 H 4.433335 8.529888 6.745868 3.862378 2.517328 48 H 3.079620 7.764979 5.621538 3.717255 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324858 0.000000 38 H 4.726967 2.462525 0.000000 39 H 6.304202 4.963924 4.307898 0.000000 40 H 4.757352 4.302271 4.962781 2.477742 0.000000 41 H 8.185445 8.731977 9.991560 7.243212 5.377452 42 H 11.087163 12.184140 13.834811 11.494579 9.442855 43 H 9.714940 11.114590 13.068603 11.478527 9.188246 44 H 5.965954 7.011553 8.965261 8.253418 6.074703 45 H 4.771306 5.428297 7.243948 6.627398 4.575238 46 H 5.813994 6.860851 8.424722 6.308638 3.967727 47 H 5.432697 7.011852 8.900477 7.515341 5.116988 48 H 6.732081 8.111635 9.907423 8.018030 5.634594 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523287 0.000000 44 H 4.465625 5.956991 4.509849 0.000000 45 H 4.539648 7.164245 6.067679 1.773165 0.000000 46 H 3.523846 6.455151 6.092754 4.758788 4.400554 47 H 4.916984 6.925716 6.014406 4.911371 4.844933 48 H 3.563094 5.188421 4.586176 4.420195 4.745675 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327058 0.0737500 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8661016079 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8116951063 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= 0.000030 0.000003 -0.000008 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 1478. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3451. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2391 71. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 A.U. after 4 cycles NFock= 4 Conv=0.49D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000193 -0.000002963 -0.000001916 2 9 -0.000000442 -0.000001632 -0.000000715 3 9 0.000001993 0.000002644 0.000001368 4 8 0.000000632 0.000000526 0.000000812 5 7 -0.000001850 0.000000223 0.000000838 6 7 -0.000002585 0.000001774 0.000001474 7 7 -0.000002676 0.000002109 0.000002032 8 7 0.000000626 -0.000000865 -0.000000635 9 7 0.000000194 0.000001959 0.000001287 10 6 -0.000002650 0.000002290 0.000001664 11 6 -0.000002338 0.000001396 0.000001165 12 6 -0.000001426 -0.000000260 -0.000000007 13 6 0.000000073 -0.000000309 -0.000000089 14 6 0.000000805 -0.000001265 -0.000001009 15 6 0.000002313 -0.000001302 -0.000001295 16 6 0.000000378 -0.000001480 -0.000001030 17 6 -0.000000277 -0.000002605 -0.000001448 18 6 -0.000000071 -0.000001376 -0.000001012 19 6 -0.000000007 0.000001409 0.000000821 20 6 0.000000025 -0.000000683 -0.000000497 21 6 -0.000000668 -0.000001117 -0.000000406 22 6 -0.000000882 -0.000000277 -0.000000081 23 6 0.000000249 0.000000650 0.000000347 24 6 0.000000850 0.000001088 0.000000541 25 6 0.000000794 0.000000447 0.000000130 26 6 0.000000341 0.000000241 -0.000000125 27 6 0.000001108 0.000001303 0.000000594 28 6 0.000001748 0.000001522 0.000000555 29 6 0.000001026 0.000000880 0.000000406 30 6 0.000000366 -0.000000190 -0.000000224 31 6 0.000000256 -0.000000642 -0.000000365 32 1 -0.000003059 0.000003025 0.000002491 33 1 -0.000002343 0.000000690 0.000000796 34 1 0.000000469 0.000000610 0.000000026 35 1 0.000000378 -0.000001930 -0.000001350 36 1 -0.000000767 -0.000003127 -0.000001908 37 1 -0.000001295 -0.000001912 -0.000000971 38 1 -0.000001243 -0.000000691 -0.000000210 39 1 0.000001378 0.000001946 0.000000965 40 1 0.000001345 0.000000691 0.000000231 41 1 0.000001442 0.000001874 0.000000869 42 1 0.000001385 0.000001150 0.000000435 43 1 0.000000185 -0.000000818 -0.000000554 44 1 -0.000001869 -0.000000989 -0.000000330 45 1 -0.000001725 -0.000000744 -0.000000159 46 1 0.000002686 -0.000000419 -0.000000757 47 1 0.000002733 -0.000001891 -0.000001695 48 1 0.000002588 -0.000000960 -0.000001063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003127 RMS 0.000001350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000662 RMS 0.000000098 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= 9.09D-13 DEPred=-2.49D-11 R=-3.65D-02 Trust test=-3.65D-02 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-1.18898872D-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= 2.39759566D-03 Quartic linear search produced a step of -0.50739. Iteration 1 RMS(Cart)= 0.00001561 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 -0.00000 -0.00000 0.00000 -0.00000 3.27922 R2 3.24077 0.00000 0.00000 -0.00000 0.00000 3.24077 R3 2.56181 0.00000 0.00000 -0.00000 0.00000 2.56181 R4 2.54429 -0.00000 -0.00000 0.00000 -0.00000 2.54429 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.84976 -0.00000 -0.00000 0.00000 -0.00000 1.84976 R7 2.54952 -0.00000 -0.00000 0.00000 -0.00000 2.54952 R8 2.54119 0.00000 0.00000 -0.00000 0.00000 2.54119 R9 2.72580 0.00000 0.00000 0.00000 0.00000 2.72580 R10 2.49746 0.00000 0.00000 -0.00000 0.00000 2.49746 R11 2.56656 -0.00000 -0.00000 0.00000 -0.00000 2.56656 R12 2.49830 0.00000 0.00000 -0.00000 0.00000 2.49830 R13 2.46475 0.00000 0.00000 -0.00000 0.00000 2.46475 R14 2.60059 0.00000 0.00000 -0.00000 0.00000 2.60059 R15 2.19841 0.00000 0.00000 -0.00000 0.00000 2.19841 R16 2.04405 -0.00000 -0.00000 0.00000 -0.00000 2.04405 R17 2.04216 0.00000 -0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 0.00000 2.93705 R19 2.06076 0.00000 -0.00000 0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 -0.00000 0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 -0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 -0.00000 0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 0.00000 2.83815 R25 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R26 2.06433 -0.00000 -0.00000 0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 -0.00000 0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 -0.00000 0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 -0.00000 0.00000 2.59185 R30 2.04290 0.00000 -0.00000 0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 -0.00000 0.00000 2.77178 R32 2.70029 -0.00000 -0.00000 -0.00000 -0.00000 2.70029 R33 2.65167 0.00000 0.00000 -0.00000 0.00000 2.65167 R34 2.65127 0.00000 -0.00000 -0.00000 -0.00000 2.65127 R35 2.61887 -0.00000 -0.00000 0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 -0.00000 0.00000 -0.00000 2.05117 R37 2.65140 0.00000 0.00000 -0.00000 0.00000 2.65140 R38 2.05055 0.00000 -0.00000 -0.00000 -0.00000 2.05055 R39 2.64971 0.00000 -0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 0.00000 0.00000 -0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 -0.00000 0.00000 2.05079 R42 2.04978 -0.00000 -0.00000 0.00000 -0.00000 2.04978 R43 2.63573 0.00000 -0.00000 0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 -0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 0.00000 0.00000 -0.00000 0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 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 1.56443 -0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85047 -0.00000 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A21 1.91674 -0.00000 -0.00000 0.00000 -0.00000 1.91674 A22 1.93029 -0.00000 0.00000 0.00000 0.00000 1.93029 A23 1.87349 0.00000 0.00000 0.00000 0.00000 1.87349 A24 1.91044 0.00000 -0.00000 -0.00000 -0.00000 1.91044 A25 1.90219 -0.00000 0.00000 -0.00000 0.00000 1.90219 A26 1.93024 -0.00000 -0.00000 -0.00000 -0.00000 1.93024 A27 1.93973 0.00000 0.00000 -0.00000 0.00000 1.93973 A28 1.91418 -0.00000 -0.00000 -0.00000 -0.00000 1.91418 A29 1.89003 -0.00000 -0.00000 -0.00000 -0.00000 1.89003 A30 1.91405 0.00000 0.00000 0.00000 0.00000 1.91405 A31 1.90935 -0.00000 0.00000 0.00000 0.00000 1.90935 A32 1.89582 0.00000 -0.00000 0.00000 -0.00000 1.89582 A33 1.92139 0.00000 -0.00000 0.00000 -0.00000 1.92139 A34 1.92879 -0.00000 -0.00000 0.00000 -0.00000 1.92879 A35 1.92829 0.00000 -0.00000 0.00000 -0.00000 1.92829 A36 1.89764 0.00000 0.00000 -0.00000 0.00000 1.89764 A37 1.89452 0.00000 0.00000 -0.00000 0.00000 1.89452 A38 1.89240 0.00000 0.00000 -0.00000 0.00000 1.89240 A39 1.98203 0.00000 0.00000 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0.00494 D101 -3.10352 -0.00000 -0.00000 0.00000 -0.00000 -3.10352 D102 0.03242 0.00000 -0.00000 0.00000 -0.00000 0.03241 D103 0.00100 -0.00000 -0.00000 -0.00000 -0.00000 0.00100 D104 3.13693 -0.00000 0.00000 -0.00000 0.00000 3.13693 D105 -0.02773 0.00000 0.00000 0.00000 0.00000 -0.02773 D106 3.10240 0.00000 0.00000 -0.00000 0.00000 3.10241 D107 -3.13141 0.00000 -0.00000 0.00000 -0.00000 -3.13141 D108 -0.00128 0.00000 -0.00000 0.00000 -0.00000 -0.00128 D109 3.13922 0.00000 0.00000 -0.00000 0.00000 3.13922 D110 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D111 0.00334 0.00000 0.00000 -0.00000 0.00000 0.00334 D112 -3.13584 -0.00000 -0.00000 0.00000 -0.00000 -3.13584 D113 -3.14004 -0.00000 -0.00000 0.00000 -0.00000 -3.14004 D114 0.00099 -0.00000 -0.00000 0.00000 -0.00000 0.00099 D115 -0.00087 0.00000 -0.00000 0.00000 -0.00000 -0.00087 D116 3.14016 -0.00000 -0.00000 -0.00000 -0.00000 3.14016 D117 0.00061 -0.00000 -0.00000 -0.00000 -0.00000 0.00061 D118 3.14113 -0.00000 -0.00000 -0.00000 -0.00000 3.14113 D119 -3.14042 -0.00000 -0.00000 0.00000 -0.00000 -3.14042 D120 0.00010 -0.00000 -0.00000 -0.00000 -0.00000 0.00010 D121 3.13079 -0.00000 0.00000 -0.00000 0.00000 3.13079 D122 0.00047 0.00000 0.00000 -0.00000 0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 -0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.968685D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995441 7.984301 6.706315 2 9 0 -2.014303 10.796737 2.824211 3 9 0 2.463733 9.476355 0.054274 4 8 0 1.049215 8.394197 4.507367 5 7 0 1.083036 11.160036 5.095511 6 7 0 2.108694 10.875575 5.924549 7 7 0 2.700863 12.490045 4.453928 8 7 0 -0.529431 7.361498 6.476604 9 7 0 3.814986 4.264229 11.912593 10 6 0 3.051102 11.699989 5.501665 11 6 0 1.454070 12.114995 4.224472 12 6 0 -0.144468 10.404110 5.144606 13 6 0 -0.084090 9.167662 4.204841 14 6 0 -1.387653 8.322020 4.372605 15 6 0 -1.376626 7.099755 3.447387 16 6 0 -1.519682 7.874239 5.800090 17 6 0 -2.201415 7.296721 8.061960 18 6 0 -0.888168 7.035722 7.764634 19 6 0 3.016086 4.736452 11.211060 20 6 0 0.111762 6.450624 8.664183 21 6 0 -0.089859 6.417298 10.052424 22 6 0 0.857266 5.852843 10.892011 23 6 0 2.034528 5.316019 10.349379 24 6 0 2.251853 5.351036 8.964599 25 6 0 1.295149 5.914800 8.134203 26 6 0 0.062857 9.644521 2.768859 27 6 0 1.203647 9.323508 2.033386 28 6 0 1.350567 9.800491 0.738767 29 6 0 0.394175 10.599684 0.128426 30 6 0 -0.749346 10.926287 0.851619 31 6 0 -0.894017 10.448221 2.145030 32 1 0 4.024364 11.736134 5.972259 33 1 0 0.792790 12.501741 3.462258 34 1 0 0.850016 7.941966 5.352326 35 1 0 -2.242498 8.956745 4.125403 36 1 0 -2.739547 7.104415 8.979630 37 1 0 -0.985682 6.851858 10.484656 38 1 0 0.697483 5.832403 11.965095 39 1 0 3.163821 4.934649 8.549073 40 1 0 1.454563 5.937054 7.061517 41 1 0 1.972606 8.706129 2.481039 42 1 0 0.543384 10.955656 -0.885229 43 1 0 -1.529824 11.547839 0.425534 44 1 0 -0.974926 11.057091 4.874121 45 1 0 -0.276426 10.078953 6.177753 46 1 0 -0.498370 6.482904 3.651089 47 1 0 -2.273728 6.494759 3.601389 48 1 0 -1.346472 7.412749 2.400485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893175 0.000000 3 F 8.733753 5.428514 0.000000 4 O 4.621972 4.241504 4.796036 0.000000 5 N 5.414236 3.858018 5.491373 2.827883 0.000000 6 N 5.918008 5.159207 6.045163 3.047645 1.349147 7 N 7.604134 5.268402 5.338119 4.416647 2.190415 8 N 2.553793 5.229310 7.394455 2.726991 4.351592 9 N 9.344848 12.619547 13.023512 8.918716 10.074141 10 C 7.198486 5.800254 5.913004 3.990544 2.080815 11 C 6.558988 3.965873 5.037102 3.753435 1.344738 12 C 4.052462 3.005773 5.794387 2.422953 1.442429 13 C 4.016675 2.878498 4.879949 1.405044 2.474880 14 C 2.853987 2.985706 5.900308 2.441658 3.831610 15 C 3.744808 3.802980 5.648876 2.946836 5.025150 16 C 1.735287 4.200179 7.172780 2.922451 4.250534 17 C 1.714940 6.302312 9.520369 4.940261 5.874746 18 C 2.541740 6.310404 8.754518 4.026003 5.293377 19 C 8.184113 11.505264 12.134481 7.885884 9.077392 20 C 3.979965 7.583807 9.424295 4.683525 5.988101 21 C 4.700463 8.667758 10.762976 5.996105 6.959902 22 C 6.075074 9.888246 11.539805 6.874518 7.862359 23 C 6.759603 10.151821 11.112236 6.676461 7.915870 24 C 6.290312 9.249871 9.821254 5.529383 7.076754 25 C 4.973013 7.936107 8.907048 4.400208 6.065570 26 C 5.254814 2.375976 3.627872 2.357673 2.958186 27 C 6.423556 3.626432 2.351183 2.647272 3.572673 28 C 7.602497 4.082148 1.346378 4.033711 4.571778 29 C 7.848461 3.620339 2.355936 4.946551 5.045836 30 C 6.926592 2.346916 3.614131 4.796957 4.628486 31 C 5.593944 1.355652 4.073115 3.684536 3.622259 32 H 7.993293 6.874457 6.524163 4.708074 3.122816 33 H 6.729179 3.345730 4.853800 4.246166 2.133525 34 H 4.077084 4.769214 5.746980 0.978850 3.236700 35 H 2.858964 2.265115 6.244413 3.361210 4.105458 36 H 2.451049 7.214458 10.600103 6.001615 6.793127 37 H 4.426898 8.677705 11.295101 6.499815 7.202977 38 H 6.776660 10.749612 12.580368 7.893301 8.701926 39 H 7.115662 9.692837 9.658096 5.724982 7.417021 40 H 4.911204 7.321497 7.914956 3.567288 5.593099 41 H 6.561667 4.514848 2.592999 2.248545 3.694382 42 H 8.887281 4.508544 2.599758 5.991413 6.008515 43 H 7.368516 2.559790 4.514131 5.766997 5.365269 44 H 4.108704 2.313054 6.128134 3.364916 2.072395 45 H 3.472749 3.844694 6.735621 2.717704 2.046491 46 H 4.221844 4.646605 5.538220 2.604087 5.144197 47 H 3.518546 4.379307 6.626875 3.933270 5.938441 48 H 4.646067 3.475186 4.927559 3.337890 5.216114 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428680 6.389680 0.000000 9 N 9.081740 11.159615 7.616890 0.000000 10 C 1.321598 1.358164 5.709047 9.847540 0.000000 11 C 2.203397 1.322046 5.621575 11.239024 2.086615 12 C 2.430501 3.595007 3.343635 9.958969 3.466766 13 C 3.268435 4.342377 2.936232 9.932567 4.233658 14 C 4.599307 5.839094 2.466974 10.019209 5.691046 15 C 5.704437 6.833320 3.156327 10.327282 6.707234 16 C 4.710480 6.397720 1.304289 8.879952 5.968039 17 C 5.996145 8.001302 2.305012 7.760184 7.316612 18 C 5.206877 7.320626 1.376171 6.856120 6.511088 19 C 8.152262 10.289626 6.471215 1.163350 9.004957 20 C 5.574362 7.804120 2.454857 5.389467 6.796842 21 C 6.461363 8.718345 3.724410 4.831537 7.647344 22 C 7.174231 9.428691 4.867730 3.509043 8.249719 23 C 7.105863 9.309511 5.075063 2.592283 8.080150 24 C 6.307371 8.456548 4.238823 3.509302 7.275982 25 C 5.491240 7.665136 2.858262 4.832204 6.594091 26 C 3.957187 4.230312 4.394356 11.253172 4.541232 27 C 4.285927 4.257656 5.157056 11.402373 4.592353 28 C 5.350037 4.781152 6.511977 12.711331 5.402324 29 C 6.050680 5.253973 7.185976 13.809653 6.094393 30 C 5.822850 5.227419 6.663072 13.695301 6.055159 31 C 4.845996 4.735316 5.331352 12.482859 5.328967 32 H 2.100625 2.150666 6.334733 9.547815 1.081667 33 H 3.230928 2.150416 6.103822 12.181889 3.146738 34 H 3.243112 4.991771 1.871848 8.084176 4.357731 35 H 5.084458 6.085143 3.317763 10.924886 6.118961 36 H 6.860073 8.892978 3.349006 7.722100 8.169893 37 H 6.823491 9.041540 4.066003 5.637485 8.039291 38 H 7.994579 10.235007 5.828120 3.490093 9.041240 39 H 6.579971 8.606309 4.881069 3.490951 7.420865 40 H 5.109753 7.162017 2.511453 5.648263 6.180089 41 H 4.072196 4.329050 4.902321 10.586739 4.387543 42 H 6.987825 5.959502 8.262293 14.807526 6.901819 43 H 6.627965 5.917298 7.425744 14.614051 6.839235 44 H 3.262677 3.967537 4.052632 10.891571 4.125049 45 H 2.527354 4.201094 2.745520 9.134498 3.762618 46 H 5.591151 6.853130 2.959126 9.580188 6.575816 47 H 6.617722 7.836889 3.472847 10.541528 7.685004 48 H 6.028961 6.810028 4.157515 11.270937 6.880146 11 12 13 14 15 11 C 0.000000 12 C 2.515770 0.000000 13 C 3.324619 1.554222 0.000000 14 C 4.741729 2.544915 1.562861 0.000000 15 C 5.811138 3.913761 2.553552 1.532997 0.000000 16 C 5.413851 2.953154 2.505731 1.501884 2.481028 17 C 7.162726 4.732636 4.781302 3.914689 4.691839 18 C 6.619505 4.331706 4.226564 3.661955 4.345263 19 C 10.280817 8.883316 8.850639 8.888964 9.227986 20 C 7.321060 5.299351 5.225551 4.916097 5.463664 21 C 8.295329 6.323316 6.462102 6.129648 6.763729 22 C 9.166613 7.399335 7.522793 7.323876 7.871943 23 C 9.169378 7.597786 7.555067 7.514599 7.902859 24 C 8.297975 6.772610 6.532882 6.569563 6.831069 25 C 7.331689 5.582480 5.284249 5.209775 5.523472 26 C 3.187088 2.502825 1.520208 2.534756 3.001390 27 C 3.557523 3.558765 2.529382 3.631771 3.688128 28 C 4.185425 4.691578 3.804258 4.784193 4.697678 29 C 4.494122 5.048806 4.347020 5.135729 5.138165 30 C 4.200501 4.366724 3.844402 4.425718 4.666244 31 C 3.551862 3.092123 2.557076 3.118734 3.625089 32 H 3.131246 4.454038 5.157538 6.595831 7.552594 33 H 1.080664 2.847596 3.526532 4.801368 5.821343 34 H 4.364757 2.663512 1.921355 2.472136 3.048941 35 H 4.863021 2.745063 2.170144 1.093044 2.158205 36 H 8.081080 5.685932 5.840124 4.953268 5.697656 37 H 8.534805 6.468560 6.753658 6.299217 7.052478 38 H 9.998031 8.253996 8.482709 8.257838 8.857734 39 H 8.554694 7.242249 6.880384 7.045075 7.164534 40 H 6.798219 5.117229 4.578742 4.582194 4.735973 41 H 3.863782 3.802595 2.722958 3.875164 3.838179 42 H 5.318126 6.093953 5.431341 6.189488 6.109499 43 H 4.863869 5.049452 4.694523 5.099557 5.379639 44 H 2.727861 1.090508 2.193506 2.811135 4.225806 45 H 3.309893 1.091115 2.181702 2.753216 4.188192 46 H 5.988425 4.210902 2.772399 2.166508 1.092399 47 H 6.772870 4.711506 3.507575 2.172276 1.092945 48 H 5.768976 4.233586 2.815854 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726415 6.610153 5.692775 0.000000 20 C 3.590448 2.535615 1.466761 4.226117 0.000000 21 C 4.716928 3.032161 2.500745 3.716796 1.403202 22 C 5.971900 4.410159 3.771767 2.451249 2.424116 23 C 6.314501 5.205639 4.263852 1.428932 2.797185 24 C 5.532192 4.942878 3.760028 2.451194 2.424733 25 C 4.148585 3.760437 2.481918 3.717146 1.402993 26 C 3.850544 6.217395 5.715597 10.202032 6.705088 27 C 4.868774 7.214292 6.515893 10.419007 7.308429 28 C 6.129092 8.515550 7.875195 11.751057 8.693012 29 C 6.577132 8.977060 8.523961 12.809241 9.494924 30 C 5.864791 8.201906 7.933823 12.641619 9.044844 31 C 4.514013 6.830176 6.574583 11.406407 7.713088 32 H 6.758721 7.926888 7.031319 8.800977 7.105738 33 H 5.676862 7.564043 7.156356 11.193153 8.008735 34 H 2.412581 4.131548 3.108343 7.020822 3.706415 35 H 2.121051 4.272452 4.332268 9.781109 5.694181 36 H 3.491443 1.081058 2.215522 6.611644 2.942263 37 H 4.824477 2.746883 2.727972 4.584403 2.163214 38 H 6.862375 5.077627 4.648240 2.673125 3.409001 39 H 6.175216 5.882382 4.631249 2.673439 3.409764 40 H 3.766964 4.026879 2.681386 4.593311 2.152999 41 H 4.889193 7.110243 6.236238 9.646784 6.839686 42 H 7.644925 10.048578 9.603925 13.824361 10.567539 43 H 6.510091 8.765730 8.639057 13.542077 9.826074 44 H 3.359275 5.080056 4.953182 9.799768 6.063415 45 H 2.559117 3.872548 3.486212 8.044696 4.415630 46 H 2.756283 4.797754 4.168789 8.517902 5.050189 47 H 2.702931 4.532666 4.420976 9.432967 5.596820 48 H 3.435155 5.726840 5.396878 10.189245 6.502772 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411227 1.403059 0.000000 24 C 2.793545 2.431378 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967974 8.999639 8.949173 7.849389 6.649532 27 C 8.626945 9.520543 9.268553 8.057355 6.989108 28 C 10.013243 10.904844 10.627425 9.395439 8.354288 29 C 10.780184 11.772923 11.622209 10.444003 9.319460 30 C 10.267459 11.363560 11.376841 10.291310 9.073642 31 C 8.911896 10.034649 10.110748 9.076581 7.823973 32 H 7.865404 8.297444 8.021004 7.270857 6.783107 33 H 9.012758 9.970618 10.030401 9.139868 8.091182 34 H 5.029802 5.920524 5.767947 4.661178 3.470790 35 H 6.797957 8.064101 8.383657 7.524503 6.151329 36 H 2.940045 4.261537 5.278860 5.290429 4.290536 37 H 1.085433 2.135515 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144950 1.084695 41 H 8.174251 8.951518 8.567815 7.305557 6.341034 42 H 11.858750 12.839027 12.658809 11.460792 10.359804 43 H 11.003315 12.152297 12.248383 11.207902 9.956664 44 H 7.008983 8.164321 8.484997 7.726783 6.498041 45 H 5.334379 6.431912 6.740068 6.042508 4.861863 46 H 6.414692 7.393624 7.255638 6.089190 4.861868 47 H 6.811104 7.960424 8.092334 7.110064 5.798244 48 H 7.818067 8.910432 8.888890 7.764419 6.488261 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507281 5.412201 6.187514 6.972816 7.047347 33 H 3.029408 3.508795 3.876244 3.858906 3.416969 34 H 3.192587 3.612350 4.998959 5.878807 5.632094 35 H 2.761867 4.048082 5.009125 5.062324 4.101983 36 H 7.271814 8.289961 9.586953 10.019028 9.199574 37 H 8.272359 9.073378 10.446763 11.099626 10.461942 38 H 9.975257 10.539585 11.924876 12.764234 12.310577 39 H 8.075255 8.096823 9.378976 10.520022 10.510157 40 H 5.840297 6.067383 7.410407 8.422131 8.265137 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383488 2.165420 1.084906 44 H 2.739430 3.977595 4.907964 4.960371 4.030944 45 H 3.453173 4.465097 5.683944 6.108619 5.413809 46 H 3.330034 3.685493 4.786081 5.491235 5.257725 47 H 4.009206 4.748957 5.679612 6.002465 5.433545 48 H 2.665092 3.207627 3.966943 4.283533 3.885935 31 32 33 34 35 31 C 0.000000 32 H 6.363715 0.000000 33 H 2.966033 4.162851 0.000000 34 H 4.428285 4.985630 4.936312 0.000000 35 H 2.822195 7.099960 4.713781 3.478327 0.000000 36 H 7.829354 8.731986 8.488222 5.171439 5.219358 37 H 9.082489 8.325769 9.186850 5.558681 6.815441 38 H 10.966874 9.046339 10.806821 6.942783 8.936765 39 H 9.374290 7.323981 9.421166 4.961537 8.060670 40 H 7.073776 6.435813 7.515832 2.703051 5.604245 41 H 3.371248 5.057594 4.094073 3.176230 4.531428 42 H 3.392062 7.729910 4.620956 6.934222 6.071509 43 H 2.137773 7.851790 3.940324 6.552803 4.572822 44 H 2.797357 5.163323 2.684248 3.641853 2.564912 45 H 4.096417 4.613596 3.793025 2.552825 3.055639 46 H 4.260105 7.310223 6.158665 2.615571 3.063796 47 H 4.433334 8.529888 6.745867 3.862378 2.517328 48 H 3.079621 7.764992 5.621534 3.717256 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324851 0.000000 38 H 4.726964 2.462525 0.000000 39 H 6.304206 4.963924 4.307898 0.000000 40 H 4.757357 4.302272 4.962781 2.477741 0.000000 41 H 8.185447 8.731991 9.991574 7.243210 5.377445 42 H 11.087161 12.184149 13.834822 11.494576 9.442849 43 H 9.714936 11.114597 13.068610 11.478522 9.188239 44 H 5.965965 7.011577 8.965279 8.253412 6.074694 45 H 4.771305 5.428315 7.243964 6.627392 4.575226 46 H 5.813992 6.860848 8.424720 6.308643 3.967734 47 H 5.432692 7.011843 8.900471 7.515348 5.116998 48 H 6.732078 8.111634 9.907422 8.018034 5.634598 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465625 5.956985 4.509841 0.000000 45 H 4.539657 7.164246 6.067673 1.773165 0.000000 46 H 3.523842 6.455149 6.092755 4.758792 4.400552 47 H 4.916980 6.925711 6.014405 4.911375 4.844926 48 H 3.563088 5.188416 4.586176 4.420198 4.745672 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327058 0.0737501 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8660204859 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8116140195 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals 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-38177.chk" B after Tr= 0.000013 0.000003 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. 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 3.33D-15 for 2739. 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 725. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 1394 610. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 A.U. after 1 cycles NFock= 1 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 -0.000000242 -0.000003040 -0.000001879 2 9 -0.000000572 -0.000001567 -0.000000928 3 9 0.000002107 0.000002613 0.000001318 4 8 0.000000615 0.000000756 0.000000348 5 7 -0.000002054 0.000000712 0.000000846 6 7 -0.000002264 0.000001448 0.000001302 7 7 -0.000002812 0.000002170 0.000001872 8 7 0.000000427 -0.000000840 -0.000000630 9 7 0.000000118 0.000002012 0.000001211 10 6 -0.000002708 0.000002278 0.000001932 11 6 -0.000002380 0.000001097 0.000001143 12 6 -0.000001412 -0.000000343 0.000000051 13 6 0.000000113 -0.000000150 -0.000000131 14 6 0.000000760 -0.000001278 -0.000000958 15 6 0.000002289 -0.000001143 -0.000001143 16 6 0.000000406 -0.000001634 -0.000001092 17 6 -0.000000359 -0.000002580 -0.000001557 18 6 0.000000026 -0.000001389 -0.000000908 19 6 0.000000235 0.000001306 0.000000992 20 6 0.000000028 -0.000000685 -0.000000434 21 6 -0.000000717 -0.000001085 -0.000000582 22 6 -0.000000769 -0.000000365 -0.000000090 23 6 0.000000037 0.000000727 0.000000399 24 6 0.000000823 0.000001136 0.000000449 25 6 0.000000744 0.000000450 0.000000122 26 6 0.000000485 0.000000183 0.000000057 27 6 0.000001149 0.000001261 0.000000598 28 6 0.000001459 0.000001608 0.000000702 29 6 0.000001126 0.000000850 0.000000368 30 6 0.000000467 -0.000000219 -0.000000233 31 6 0.000000259 -0.000000561 -0.000000407 32 1 -0.000002998 0.000003051 0.000002478 33 1 -0.000002297 0.000000692 0.000000849 34 1 0.000000552 0.000000446 0.000000191 35 1 0.000000355 -0.000001992 -0.000001319 36 1 -0.000000699 -0.000003152 -0.000001883 37 1 -0.000001299 -0.000001908 -0.000000966 38 1 -0.000001228 -0.000000702 -0.000000199 39 1 0.000001404 0.000001943 0.000000991 40 1 0.000001340 0.000000720 0.000000226 41 1 0.000001462 0.000001831 0.000000922 42 1 0.000001367 0.000001136 0.000000491 43 1 0.000000155 -0.000000816 -0.000000550 44 1 -0.000001829 -0.000001022 -0.000000307 45 1 -0.000001701 -0.000000626 -0.000000103 46 1 0.000002711 -0.000000435 -0.000000765 47 1 0.000002727 -0.000001932 -0.000001719 48 1 0.000002594 -0.000000960 -0.000001076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003152 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000282 RMS 0.000000055 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= 2.96D-11 DEPred=-1.97D-11 R=-1.50D+00 Trust test=-1.50D+00 RLast= 5.65D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-6.07418784D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.39759542D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002416 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 0.00000 0.00000 0.00000 0.00000 3.27922 R2 3.24077 0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R4 2.54429 -0.00000 0.00000 -0.00000 -0.00000 2.54429 R5 2.65515 -0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.84976 0.00000 0.00000 -0.00000 -0.00000 1.84976 R7 2.54952 -0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54119 -0.00000 0.00000 0.00000 0.00000 2.54119 R9 2.72580 -0.00000 0.00000 0.00000 0.00000 2.72580 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49830 0.00000 0.00000 -0.00000 -0.00000 2.49830 R13 2.46475 -0.00000 0.00000 0.00000 0.00000 2.46475 R14 2.60059 -0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19841 -0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 -0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 -0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 -0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 -0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70029 0.00000 0.00000 0.00000 0.00000 2.70029 R33 2.65167 0.00000 0.00000 0.00000 0.00000 2.65167 R34 2.65127 -0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61886 0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65140 0.00000 0.00000 0.00000 0.00000 2.65140 R38 2.05055 0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64971 0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 -0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 -0.00000 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 1.56443 -0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85047 0.00000 0.00000 -0.00000 -0.00000 1.85047 A3 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11243 0.00000 0.00000 -0.00000 -0.00000 2.11243 A5 2.25108 -0.00000 0.00000 0.00000 0.00000 2.25108 A6 1.78642 0.00000 0.00000 -0.00000 -0.00000 1.78642 A7 1.78448 -0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96125 0.00000 0.00000 0.00000 0.00000 1.96125 A9 2.01067 -0.00000 0.00000 0.00000 0.00000 2.01067 A10 2.12146 0.00000 0.00000 -0.00000 -0.00000 2.12146 A11 2.15103 -0.00000 0.00000 0.00000 0.00000 2.15103 A12 1.92756 0.00000 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 1.94258 -0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90267 0.00000 0.00000 0.00000 0.00000 1.90267 A17 1.86640 0.00000 0.00000 -0.00000 -0.00000 1.86640 A18 1.93475 0.00000 0.00000 0.00000 0.00000 1.93475 A19 1.91788 0.00000 0.00000 -0.00000 -0.00000 1.91787 A20 1.89779 -0.00000 0.00000 -0.00000 -0.00000 1.89779 A21 1.91674 -0.00000 0.00000 -0.00000 -0.00000 1.91674 A22 1.93029 -0.00000 0.00000 0.00000 0.00000 1.93029 A23 1.87349 -0.00000 0.00000 -0.00000 -0.00000 1.87349 A24 1.91044 0.00000 0.00000 0.00000 0.00000 1.91044 A25 1.90219 -0.00000 0.00000 0.00000 0.00000 1.90219 A26 1.93024 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A27 1.93973 -0.00000 0.00000 0.00000 0.00000 1.93973 A28 1.91418 0.00000 0.00000 0.00000 0.00000 1.91418 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91405 -0.00000 0.00000 -0.00000 -0.00000 1.91405 A31 1.90935 0.00000 0.00000 -0.00000 -0.00000 1.90935 A32 1.89582 -0.00000 0.00000 -0.00000 -0.00000 1.89582 A33 1.92139 0.00000 0.00000 -0.00000 -0.00000 1.92139 A34 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A35 1.92829 -0.00000 0.00000 0.00000 0.00000 1.92829 A36 1.89764 -0.00000 0.00000 0.00000 0.00000 1.89764 A37 1.89452 -0.00000 0.00000 0.00000 0.00000 1.89452 A38 1.89240 0.00000 0.00000 0.00000 0.00000 1.89240 A39 1.98203 -0.00000 0.00000 -0.00000 -0.00000 1.98203 A40 2.15581 0.00000 0.00000 -0.00000 -0.00000 2.15581 A41 2.14534 -0.00000 0.00000 0.00000 0.00000 2.14534 A42 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10815 0.00000 0.00000 -0.00000 -0.00000 2.10815 A44 2.24822 0.00000 0.00000 0.00000 0.00000 2.24822 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08372 -0.00000 0.00000 0.00000 0.00000 2.08372 A47 2.20894 0.00000 0.00000 0.00000 0.00000 2.20895 A48 2.11562 0.00000 0.00000 0.00000 0.00000 2.11562 A49 2.08943 -0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07813 0.00000 0.00000 -0.00000 -0.00000 2.07813 A51 2.10696 0.00000 0.00000 0.00000 0.00000 2.10696 A52 2.09791 0.00000 0.00000 0.00000 0.00000 2.09791 A53 2.07814 -0.00000 0.00000 -0.00000 -0.00000 2.07814 A54 2.08860 -0.00000 0.00000 0.00000 0.00000 2.08860 A55 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A56 2.09302 -0.00000 0.00000 -0.00000 -0.00000 2.09302 A57 2.09247 0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09348 -0.00000 0.00000 0.00000 0.00000 2.09348 A59 2.09722 -0.00000 0.00000 -0.00000 -0.00000 2.09722 A60 2.08824 -0.00000 0.00000 0.00000 0.00000 2.08824 A61 2.09302 -0.00000 0.00000 0.00000 0.00000 2.09302 A62 2.10192 0.00000 0.00000 -0.00000 -0.00000 2.10192 A63 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A64 2.08254 -0.00000 0.00000 0.00000 0.00000 2.08254 A65 2.09345 -0.00000 0.00000 -0.00000 -0.00000 2.09345 A66 2.10013 -0.00000 0.00000 -0.00000 -0.00000 2.10013 A67 2.13671 0.00000 0.00000 0.00000 0.00000 2.13671 A68 2.04572 -0.00000 0.00000 -0.00000 -0.00000 2.04572 A69 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08747 -0.00000 0.00000 -0.00000 -0.00000 2.08747 A71 2.10189 -0.00000 0.00000 -0.00000 -0.00000 2.10189 A72 2.07048 -0.00000 0.00000 -0.00000 -0.00000 2.07048 A73 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A74 2.13573 -0.00000 0.00000 -0.00000 -0.00000 2.13573 A75 2.06327 -0.00000 0.00000 0.00000 0.00000 2.06327 A76 2.10042 -0.00000 0.00000 -0.00000 -0.00000 2.10042 A77 2.11950 0.00000 0.00000 -0.00000 -0.00000 2.11950 A78 2.08233 0.00000 0.00000 -0.00000 -0.00000 2.08233 A79 2.11929 -0.00000 0.00000 0.00000 0.00000 2.11929 A80 2.08156 -0.00000 0.00000 0.00000 0.00000 2.08156 A81 2.08326 0.00000 0.00000 0.00000 0.00000 2.08326 A82 2.05437 -0.00000 0.00000 -0.00000 -0.00000 2.05437 A83 2.14550 -0.00000 0.00000 0.00000 0.00000 2.14550 A84 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14206 -0.00000 0.00000 -0.00000 -0.00000 3.14206 D1 0.00074 -0.00000 0.00000 -0.00000 -0.00000 0.00074 D2 3.14060 -0.00000 0.00000 -0.00001 -0.00001 3.14059 D3 0.00746 0.00000 0.00000 0.00000 0.00000 0.00746 D4 -3.10984 0.00000 0.00000 -0.00000 -0.00000 -3.10984 D5 1.28385 0.00000 0.00000 -0.00000 -0.00000 1.28385 D6 -0.82652 -0.00000 0.00000 -0.00000 -0.00000 -0.82652 D7 -2.93370 0.00000 0.00000 -0.00000 -0.00000 -2.93371 D8 0.00848 -0.00000 0.00000 -0.00000 -0.00000 0.00848 D9 3.06138 -0.00000 0.00000 -0.00000 -0.00000 3.06137 D10 -0.01004 0.00000 0.00000 -0.00000 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0.00010 -0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13079 0.00000 0.00000 0.00000 0.00000 3.13079 D122 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D123 -0.00976 0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.433636D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995452 7.984280 6.706309 2 9 0 -2.014300 10.796753 2.824216 3 9 0 2.463721 9.476340 0.054269 4 8 0 1.049209 8.394193 4.507363 5 7 0 1.083048 11.160026 5.095514 6 7 0 2.108701 10.875560 5.924557 7 7 0 2.700889 12.490015 4.453927 8 7 0 -0.529434 7.361504 6.476604 9 7 0 3.815001 4.264270 11.912600 10 6 0 3.051118 11.699961 5.501669 11 6 0 1.454093 12.114976 4.224470 12 6 0 -0.144463 10.404109 5.144610 13 6 0 -0.084094 9.167663 4.204841 14 6 0 -1.387660 8.322026 4.372606 15 6 0 -1.376641 7.099765 3.447384 16 6 0 -1.519687 7.874239 5.800090 17 6 0 -2.201424 7.296698 8.061952 18 6 0 -0.888173 7.035715 7.764631 19 6 0 3.016097 4.736483 11.211065 20 6 0 0.111760 6.450624 8.664181 21 6 0 -0.089877 6.417269 10.052420 22 6 0 0.857252 5.852824 10.892009 23 6 0 2.034534 5.316038 10.349382 24 6 0 2.251875 5.351084 8.964604 25 6 0 1.295166 5.914838 8.134206 26 6 0 0.062852 9.644523 2.768859 27 6 0 1.203638 9.323502 2.033383 28 6 0 1.350559 9.800485 0.738764 29 6 0 0.394171 10.599684 0.128426 30 6 0 -0.749347 10.926295 0.851622 31 6 0 -0.894018 10.448230 2.145032 32 1 0 4.024379 11.736099 5.972265 33 1 0 0.792819 12.501724 3.462252 34 1 0 0.850009 7.941965 5.352323 35 1 0 -2.242503 8.956756 4.125409 36 1 0 -2.739559 7.104382 8.979618 37 1 0 -0.985715 6.851799 10.484649 38 1 0 0.697457 5.832362 11.965090 39 1 0 3.163858 4.934727 8.549083 40 1 0 1.454592 5.937113 7.061523 41 1 0 1.972594 8.706117 2.481034 42 1 0 0.543380 10.955656 -0.885230 43 1 0 -1.529821 11.547853 0.425539 44 1 0 -0.974917 11.057097 4.874131 45 1 0 -0.276419 10.078949 6.177756 46 1 0 -0.498386 6.482910 3.651079 47 1 0 -2.273745 6.494771 3.601388 48 1 0 -1.346492 7.412762 2.400482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893189 0.000000 3 F 8.733753 5.428514 0.000000 4 O 4.621976 4.241505 4.796034 0.000000 5 N 5.414257 3.858021 5.491376 2.827879 0.000000 6 N 5.918024 5.159212 6.045175 3.047646 1.349147 7 N 7.604155 5.268406 5.338116 4.416635 2.190415 8 N 2.553793 5.229312 7.394451 2.726989 4.351583 9 N 9.344849 12.619541 13.023504 8.918711 10.074109 10 C 7.198503 5.800259 5.913011 3.990538 2.080815 11 C 6.559010 3.965876 5.037095 3.753423 1.344738 12 C 4.052482 3.005776 5.794389 2.422952 1.442429 13 C 4.016683 2.878499 4.879948 1.405045 2.474879 14 C 2.853986 2.985709 5.900306 2.441658 3.831610 15 C 3.744797 3.802981 5.648869 2.946837 5.025149 16 C 1.735287 4.200185 7.172777 2.922451 4.250535 17 C 1.714940 6.302323 9.520368 4.940264 5.874761 18 C 2.541741 6.310410 8.754516 4.026004 5.293377 19 C 8.184114 11.505259 12.134474 7.885880 9.077364 20 C 3.979966 7.583809 9.424291 4.683525 5.988092 21 C 4.700462 8.667768 10.762983 5.996115 6.959914 22 C 6.075074 9.888252 11.539810 6.874526 7.862361 23 C 6.759604 10.151818 11.112231 6.676457 7.915847 24 C 6.290314 9.249861 9.821237 5.529368 7.076710 25 C 4.973016 7.936098 8.907032 4.400192 6.065529 26 C 5.254820 2.375976 3.627872 2.357672 2.958188 27 C 6.423559 3.626433 2.351183 2.647271 3.572675 28 C 7.602499 4.082149 1.346378 4.033709 4.571782 29 C 7.848466 3.620339 2.355936 4.946550 5.045840 30 C 6.926601 2.346916 3.614131 4.796956 4.628490 31 C 5.593953 1.355652 4.073115 3.684536 3.622262 32 H 7.993308 6.874462 6.524174 4.708069 3.122816 33 H 6.729204 3.345734 4.853783 4.246151 2.133525 34 H 4.077087 4.769214 5.746978 0.978850 3.236692 35 H 2.858965 2.265120 6.244413 3.361209 4.105458 36 H 2.451048 7.214470 10.600103 6.001620 6.793146 37 H 4.426896 8.677724 11.295117 6.499834 7.203012 38 H 6.776659 10.749622 12.580379 7.893314 8.701940 39 H 7.115664 9.692820 9.658070 5.724958 7.416957 40 H 4.911208 7.321481 7.914928 3.567256 5.593037 41 H 6.561666 4.514848 2.592998 2.248543 3.694383 42 H 8.887286 4.508544 2.599758 5.991412 6.008520 43 H 7.368527 2.559790 4.514131 5.766997 5.365274 44 H 4.108727 2.313060 6.128139 3.364916 2.072396 45 H 3.472772 3.844698 6.735621 2.717701 2.046491 46 H 4.221833 4.646605 5.538208 2.604088 5.144195 47 H 3.518527 4.379310 6.626869 3.933270 5.938440 48 H 4.646057 3.475185 4.927554 3.337894 5.216114 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428668 6.389666 0.000000 9 N 9.081700 11.159567 7.616891 0.000000 10 C 1.321598 1.358164 5.709033 9.847490 0.000000 11 C 2.203397 1.322046 5.621564 11.238986 2.086615 12 C 2.430500 3.595007 3.343629 9.958949 3.466765 13 C 3.268437 4.342372 2.936230 9.932560 4.233657 14 C 4.599307 5.839090 2.466975 10.019210 5.691044 15 C 5.704439 6.833314 3.156334 10.327297 6.707231 16 C 4.710480 6.397719 1.304289 8.879953 5.968037 17 C 5.996156 8.001317 2.305012 7.760186 7.316623 18 C 5.206874 7.320624 1.376171 6.856121 6.511084 19 C 8.152226 10.289583 6.471216 1.163350 9.004913 20 C 5.574349 7.804106 2.454857 5.389468 6.796826 21 C 6.461374 8.718357 3.724412 4.831537 7.647354 22 C 7.174230 9.428690 4.867732 3.509043 8.249717 23 C 7.105832 9.309477 5.075063 2.592283 8.080113 24 C 6.307315 8.456486 4.238822 3.509303 7.275916 25 C 5.491189 7.665082 2.858261 4.832205 6.594033 26 C 3.957193 4.230310 4.394355 11.253166 4.541235 27 C 4.285937 4.257652 5.157053 11.402367 4.592357 28 C 5.350048 4.781151 6.511974 12.711324 5.402331 29 C 6.050691 5.253976 7.185974 13.809646 6.094401 30 C 5.822859 5.227423 6.663072 13.695294 6.055166 31 C 4.846002 4.735318 5.331352 12.482852 5.328972 32 H 2.100625 2.150666 6.334718 9.547756 1.081667 33 H 3.230928 2.150416 6.103812 12.181856 3.146738 34 H 3.243107 4.991757 1.871846 8.084173 4.357720 35 H 5.084458 6.085143 3.317763 10.924885 6.118961 36 H 6.860088 8.892998 3.349007 7.722103 8.169910 37 H 6.823526 9.041579 4.066007 5.637484 8.039328 38 H 7.994592 10.235022 5.828122 3.490093 9.041253 39 H 6.579893 8.606220 4.881067 3.490953 7.420771 40 H 5.109678 7.161938 2.511450 5.648263 6.180005 41 H 4.072205 4.329042 4.902317 10.586733 4.387545 42 H 6.987835 5.959505 8.262292 14.807519 6.901827 43 H 6.627973 5.917304 7.425744 14.614044 6.839243 44 H 3.262676 3.967541 4.052626 10.891550 4.125050 45 H 2.527349 4.201094 2.745511 9.134475 3.762616 46 H 5.591152 6.853119 2.959136 9.580208 6.575811 47 H 6.617723 7.836885 3.472854 10.541546 7.685001 48 H 6.028966 6.810024 4.157521 11.270954 6.880146 11 12 13 14 15 11 C 0.000000 12 C 2.515771 0.000000 13 C 3.324613 1.554222 0.000000 14 C 4.741726 2.544916 1.562860 0.000000 15 C 5.811132 3.913762 2.553552 1.532997 0.000000 16 C 5.413852 2.953157 2.505732 1.501884 2.481028 17 C 7.162742 4.732650 4.781308 3.914689 4.691832 18 C 6.619505 4.331708 4.226565 3.661956 4.345265 19 C 10.280783 8.883298 8.850633 8.888966 9.228000 20 C 7.321050 5.299346 5.225550 4.916098 5.463670 21 C 8.295342 6.323327 6.462111 6.129652 6.763731 22 C 9.166615 7.399339 7.522799 7.323879 7.871949 23 C 9.169351 7.597772 7.555063 7.514601 7.902871 24 C 8.297925 6.772581 6.532868 6.569563 6.831086 25 C 7.331644 5.582452 5.284235 5.209774 5.523487 26 C 3.187082 2.502827 1.520208 2.534755 3.001388 27 C 3.557515 3.558766 2.529381 3.631768 3.688123 28 C 4.185419 4.691581 3.804258 4.784191 4.697673 29 C 4.494121 5.048810 4.347020 5.135729 5.138161 30 C 4.200501 4.366728 3.844402 4.425719 4.666242 31 C 3.551862 3.092126 2.557077 3.118735 3.625088 32 H 3.131246 4.454037 5.157538 6.595829 7.552591 33 H 1.080664 2.847597 3.526524 4.801364 5.821335 34 H 4.364744 2.663508 1.921353 2.472135 3.048945 35 H 4.863022 2.745063 2.170143 1.093044 2.158205 36 H 8.081102 5.685949 5.840130 4.953267 5.697647 37 H 8.534843 6.468588 6.753676 6.299223 7.052476 38 H 9.998047 8.254008 8.482719 8.257842 8.857737 39 H 8.554621 7.242207 6.880361 7.045074 7.164555 40 H 6.798151 5.117186 4.578717 4.582192 4.735995 41 H 3.863771 3.802596 2.722958 3.875161 3.838173 42 H 5.318125 6.093956 5.431341 6.189487 6.109494 43 H 4.863872 5.049455 4.694524 5.099559 5.379637 44 H 2.727867 1.090508 2.193507 2.811137 4.225809 45 H 3.309895 1.091115 2.181701 2.753216 4.188192 46 H 5.988415 4.210902 2.772398 2.166508 1.092399 47 H 6.772865 4.711507 3.507575 2.172276 1.092945 48 H 5.768971 4.233588 2.815855 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726416 6.610154 5.692776 0.000000 20 C 3.590448 2.535615 1.466761 4.226118 0.000000 21 C 4.716930 3.032159 2.500745 3.716796 1.403202 22 C 5.971901 4.410158 3.771768 2.451249 2.424116 23 C 6.314502 5.205640 4.263853 1.428932 2.797186 24 C 5.532192 4.942881 3.760029 2.451194 2.424734 25 C 4.148585 3.760439 2.481919 3.717147 1.402993 26 C 3.850545 6.217400 5.715599 10.202026 6.705088 27 C 4.868773 7.214294 6.515893 10.419001 7.308427 28 C 6.129091 8.515552 7.875194 11.751051 8.693010 29 C 6.577133 8.977064 8.523962 12.809235 9.494923 30 C 5.864794 8.201913 7.933826 12.641614 9.044845 31 C 4.514016 6.830183 6.574587 11.406401 7.713089 32 H 6.758718 7.926897 7.031313 8.800924 7.105719 33 H 5.676864 7.564061 7.156358 11.193124 8.008727 34 H 2.412580 4.131550 3.108344 7.020819 3.706415 35 H 2.121051 4.272452 4.332268 9.781109 5.694181 36 H 3.491442 1.081058 2.215522 6.611647 2.942265 37 H 4.824480 2.746879 2.727973 4.584402 2.163215 38 H 6.862377 5.077625 4.648240 2.673125 3.409001 39 H 6.175216 5.882385 4.631249 2.673440 3.409764 40 H 3.766964 4.026884 2.681388 4.593310 2.152999 41 H 4.889190 7.110242 6.236235 9.646778 6.839682 42 H 7.644925 10.048582 9.603926 13.824355 10.567538 43 H 6.510095 8.765738 8.639061 13.542071 9.826075 44 H 3.359279 5.080071 4.953184 9.799749 6.063410 45 H 2.559119 3.872565 3.486214 8.044675 4.415623 46 H 2.756284 4.797749 4.168793 8.517921 5.050199 47 H 2.702929 4.532654 4.420975 9.432983 5.596825 48 H 3.435155 5.726834 5.396881 10.189260 6.502779 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411228 1.403059 0.000000 24 C 2.793545 2.431378 1.402167 0.000000 25 C 2.418744 2.793043 2.410856 1.386604 0.000000 26 C 7.967983 8.999645 8.949169 7.849375 6.649519 27 C 8.626953 9.520548 9.268548 8.057340 6.989093 28 C 10.013251 10.904850 10.627420 9.395424 8.354274 29 C 10.780193 11.772928 11.622205 10.443989 9.319447 30 C 10.267468 11.363566 11.376837 10.291297 9.073631 31 C 8.911906 10.034655 10.110745 9.076569 7.823962 32 H 7.865412 8.297439 8.020961 7.270782 6.783043 33 H 9.012771 9.970622 10.030378 9.139823 8.091142 34 H 5.029811 5.920531 5.767945 4.661166 3.470776 35 H 6.797959 8.064102 8.383657 7.524500 6.151327 36 H 2.940042 4.261536 5.278863 5.290434 4.290542 37 H 1.085433 2.135515 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878755 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395891 2.144949 1.084694 41 H 8.174258 8.951523 8.567810 7.305541 6.341018 42 H 11.858758 12.839033 12.658804 11.460777 10.359791 43 H 11.003325 12.152303 12.248379 11.207890 9.956654 44 H 7.008992 8.164322 8.484982 7.726755 6.498015 45 H 5.334390 6.431914 6.740050 6.042474 4.861830 46 H 6.414698 7.393634 7.255655 6.089213 4.861889 47 H 6.811101 7.960426 8.092348 7.110087 5.798266 48 H 7.818071 8.910439 8.888903 7.764436 6.488276 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789203 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507285 5.412207 6.187524 6.972826 7.047356 33 H 3.029397 3.508779 3.876229 3.858895 3.416964 34 H 3.192586 3.612348 4.998957 5.878806 5.632093 35 H 2.761868 4.048082 5.009125 5.062325 4.101986 36 H 7.271819 8.289963 9.586956 10.019032 9.199581 37 H 8.272377 9.073395 10.446780 11.099644 10.461960 38 H 9.975267 10.539596 11.924887 12.764246 12.310588 39 H 8.075233 8.096799 9.378951 10.519998 10.510136 40 H 5.840274 6.067356 7.410381 8.422108 8.265118 41 H 2.147221 1.082981 2.149436 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383488 2.165421 1.084906 44 H 2.739434 3.977600 4.907970 4.960377 4.030951 45 H 3.453174 4.465097 5.683945 6.108621 5.413812 46 H 3.330029 3.685484 4.786071 5.491227 5.257720 47 H 4.009205 4.748953 5.679607 6.002462 5.433545 48 H 2.665091 3.207624 3.966940 4.283529 3.885932 31 32 33 34 35 31 C 0.000000 32 H 6.363721 0.000000 33 H 2.966028 4.162851 0.000000 34 H 4.428285 4.985620 4.936298 0.000000 35 H 2.822198 7.099960 4.713783 3.478325 0.000000 36 H 7.829362 8.732001 8.488246 5.171443 5.219358 37 H 9.082507 8.325806 9.186887 5.558698 6.815445 38 H 10.966885 9.046352 10.806837 6.942794 8.936766 39 H 9.374270 7.323875 9.421099 4.961517 8.060666 40 H 7.073757 6.435723 7.515771 2.703020 5.604242 41 H 3.371248 5.057599 4.094055 3.176228 4.531427 42 H 3.392062 7.729921 4.620946 6.934221 6.071511 43 H 2.137773 7.851799 3.940324 6.552802 4.572826 44 H 2.797363 5.163323 2.684258 3.641850 2.564915 45 H 4.096420 4.613592 3.793029 2.552818 3.055639 46 H 4.260102 7.310219 6.158651 2.615576 3.063796 47 H 4.433335 8.529885 6.745862 3.862380 2.517329 48 H 3.079619 7.764994 5.621524 3.717262 2.482363 36 37 38 39 40 36 H 0.000000 37 H 2.324841 0.000000 38 H 4.726961 2.462524 0.000000 39 H 6.304213 4.963924 4.307898 0.000000 40 H 4.757364 4.302272 4.962781 2.477740 0.000000 41 H 8.185447 8.732007 9.991584 7.243183 5.377415 42 H 11.087165 12.184167 13.834833 11.494553 9.442827 43 H 9.714946 11.114615 13.068620 11.478502 9.188222 44 H 5.965982 7.011602 8.965288 8.253372 6.074656 45 H 4.771325 5.428345 7.243975 6.627346 4.575178 46 H 5.813984 6.860849 8.424727 6.308671 3.967763 47 H 5.432676 7.011831 8.900468 7.515380 5.117032 48 H 6.732070 8.111634 9.907427 8.018055 5.634618 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465628 5.956992 4.509848 0.000000 45 H 4.539656 7.164248 6.067676 1.773165 0.000000 46 H 3.523832 6.455140 6.092751 4.758794 4.400552 47 H 4.916974 6.925708 6.014406 4.911379 4.844926 48 H 3.563086 5.188412 4.586173 4.420201 4.745672 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327055 0.0737503 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8662374102 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8118309432 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= -0.000000 -0.000010 0.000012 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 14. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2770 368. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 14. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3094 1479. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000086 -0.000003055 -0.000001899 2 9 -0.000000325 -0.000001681 -0.000000893 3 9 0.000002159 0.000002651 0.000001232 4 8 0.000000661 0.000000673 0.000000213 5 7 -0.000002200 0.000000698 0.000000737 6 7 -0.000002018 0.000001388 0.000001117 7 7 -0.000002743 0.000001913 0.000001769 8 7 0.000000398 -0.000000888 -0.000000686 9 7 0.000000037 0.000001970 0.000001152 10 6 -0.000002738 0.000002476 0.000002234 11 6 -0.000002445 0.000001299 0.000001329 12 6 -0.000001516 -0.000000523 -0.000000055 13 6 0.000000350 -0.000000095 -0.000000224 14 6 0.000000723 -0.000001393 -0.000000883 15 6 0.000002353 -0.000001050 -0.000001044 16 6 0.000000232 -0.000001648 -0.000001144 17 6 -0.000000502 -0.000002430 -0.000001590 18 6 0.000000008 -0.000001411 -0.000000860 19 6 0.000000111 0.000001471 0.000000885 20 6 0.000000086 -0.000000703 -0.000000327 21 6 -0.000000690 -0.000000958 -0.000000599 22 6 -0.000000397 -0.000000490 -0.000000215 23 6 -0.000000046 0.000000729 0.000000447 24 6 0.000000765 0.000001078 0.000000685 25 6 0.000000808 0.000000314 0.000000136 26 6 0.000000389 0.000000271 0.000000040 27 6 0.000001292 0.000001279 0.000000531 28 6 0.000001443 0.000001487 0.000000926 29 6 0.000001111 0.000000920 0.000000254 30 6 0.000000484 -0.000000226 -0.000000248 31 6 -0.000000054 -0.000000521 -0.000000171 32 1 -0.000003004 0.000003090 0.000002477 33 1 -0.000002343 0.000000698 0.000000831 34 1 0.000000640 0.000000333 0.000000415 35 1 0.000000314 -0.000001937 -0.000001357 36 1 -0.000000640 -0.000003168 -0.000001836 37 1 -0.000001328 -0.000001848 -0.000000977 38 1 -0.000001236 -0.000000670 -0.000000226 39 1 0.000001333 0.000001912 0.000000990 40 1 0.000001306 0.000000708 0.000000159 41 1 0.000001428 0.000001868 0.000000887 42 1 0.000001353 0.000001150 0.000000473 43 1 0.000000140 -0.000000820 -0.000000556 44 1 -0.000001852 -0.000000956 -0.000000504 45 1 -0.000001747 -0.000000565 -0.000000040 46 1 0.000002684 -0.000000423 -0.000000766 47 1 0.000002699 -0.000001965 -0.000001731 48 1 0.000002600 -0.000000955 -0.000001085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003168 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 0.000000447 RMS 0.000000092 Search for a local minimum. Step number 235 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 235 DE= -3.18D-12 DEPred=-1.43D-11 R= 2.22D-01 Trust test= 2.22D-01 RLast= 6.53D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-1.50675739D-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= 2.39759515D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003697 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 -0.00000 0.00000 -0.00000 -0.00000 3.27922 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R4 2.54429 0.00000 0.00000 0.00000 0.00000 2.54429 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.84976 0.00000 0.00000 0.00000 0.00000 1.84976 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54119 -0.00000 0.00000 -0.00000 -0.00000 2.54119 R9 2.72580 0.00000 0.00000 0.00000 0.00000 2.72580 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49830 0.00000 0.00000 0.00000 0.00000 2.49830 R13 2.46475 -0.00000 0.00000 -0.00000 -0.00000 2.46475 R14 2.60059 0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 -0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70029 -0.00000 0.00000 0.00000 0.00000 2.70029 R33 2.65167 -0.00000 0.00000 -0.00000 -0.00000 2.65167 R34 2.65127 0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65140 -0.00000 0.00000 -0.00000 -0.00000 2.65140 R38 2.05055 -0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64971 -0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 0.00000 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 1.56443 0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85047 0.00000 0.00000 0.00000 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0.00010 D121 3.13079 -0.00000 0.00000 -0.00000 -0.00000 3.13078 D122 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000222 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-3.407171D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995438 7.984308 6.706318 2 9 0 -2.014303 10.796727 2.824210 3 9 0 2.463745 9.476365 0.054282 4 8 0 1.049218 8.394195 4.507371 5 7 0 1.083030 11.160043 5.095507 6 7 0 2.108697 10.875582 5.924535 7 7 0 2.700845 12.490065 4.453919 8 7 0 -0.529430 7.361496 6.476605 9 7 0 3.814980 4.264210 11.912588 10 6 0 3.051096 11.700005 5.501649 11 6 0 1.454052 12.115010 4.224472 12 6 0 -0.144470 10.404110 5.144604 13 6 0 -0.084086 9.167660 4.204843 14 6 0 -1.387650 8.322017 4.372606 15 6 0 -1.376622 7.099752 3.447390 16 6 0 -1.519681 7.874238 5.800092 17 6 0 -2.201413 7.296728 8.061964 18 6 0 -0.888167 7.035723 7.764637 19 6 0 3.016081 4.736438 11.211057 20 6 0 0.111762 6.450622 8.664184 21 6 0 -0.089851 6.417311 10.052427 22 6 0 0.857273 5.852851 10.892013 23 6 0 2.034524 5.316009 10.349378 24 6 0 2.251841 5.351012 8.964596 25 6 0 1.295139 5.914780 8.134201 26 6 0 0.062861 9.644518 2.768861 27 6 0 1.203655 9.323511 2.033391 28 6 0 1.350576 9.800496 0.738773 29 6 0 0.394182 10.599684 0.128430 30 6 0 -0.749343 10.926282 0.851620 31 6 0 -0.894014 10.448215 2.145030 32 1 0 4.024362 11.736152 5.972235 33 1 0 0.792763 12.501758 3.462266 34 1 0 0.850020 7.941965 5.352330 35 1 0 -2.242495 8.956742 4.125403 36 1 0 -2.739543 7.104425 8.979635 37 1 0 -0.985666 6.851885 10.484661 38 1 0 0.697496 5.832422 11.965098 39 1 0 3.163801 4.934609 8.549069 40 1 0 1.454546 5.937023 7.061514 41 1 0 1.972615 8.706135 2.481045 42 1 0 0.543391 10.955658 -0.885225 43 1 0 -1.529822 11.547831 0.425534 44 1 0 -0.974930 11.057087 4.874114 45 1 0 -0.276429 10.078957 6.177753 46 1 0 -0.498366 6.482901 3.651094 47 1 0 -2.273724 6.494756 3.601391 48 1 0 -1.346466 7.412745 2.400487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893168 0.000000 3 F 8.733756 5.428514 0.000000 4 O 4.621971 4.241504 4.796038 0.000000 5 N 5.414232 3.858012 5.491365 2.827890 0.000000 6 N 5.918010 5.159201 6.045141 3.047643 1.349147 7 N 7.604130 5.268393 5.338109 4.416659 2.190415 8 N 2.553792 5.229307 7.394458 2.726991 4.351600 9 N 9.344847 12.619546 13.023510 8.918714 10.074159 10 C 7.198487 5.800247 5.912983 3.990549 2.080816 11 C 6.558980 3.965865 5.037104 3.753450 1.344738 12 C 4.052457 3.005770 5.794383 2.422955 1.442430 13 C 4.016674 2.878497 4.879949 1.405045 2.474881 14 C 2.853987 2.985702 5.900312 2.441659 3.831611 15 C 3.744812 3.802975 5.648884 2.946836 5.025151 16 C 1.735287 4.200175 7.172783 2.922452 4.250536 17 C 1.714939 6.302307 9.520372 4.940259 5.874745 18 C 2.541740 6.310401 8.754520 4.026002 5.293382 19 C 8.184113 11.505263 12.134480 7.885883 9.077409 20 C 3.979965 7.583804 9.424296 4.683524 5.988110 21 C 4.700464 8.667752 10.762972 5.996099 6.959901 22 C 6.075074 9.888241 11.539801 6.874513 7.862362 23 C 6.759602 10.151819 11.112236 6.676459 7.915886 24 C 6.290311 9.249873 9.821259 5.529387 7.076780 25 C 4.973012 7.936109 8.907055 4.400213 6.065595 26 C 5.254813 2.375975 3.627872 2.357674 2.958182 27 C 6.423558 3.626432 2.351183 2.647274 3.572668 28 C 7.602498 4.082148 1.346378 4.033712 4.571770 29 C 7.848461 3.620339 2.355936 4.946553 5.045827 30 C 6.926590 2.346917 3.614131 4.796957 4.628478 31 C 5.593940 1.355652 4.073115 3.684536 3.622253 32 H 7.993297 6.874449 6.524135 4.708076 3.122817 33 H 6.729168 3.345723 4.853817 4.246185 2.133525 34 H 4.077085 4.769214 5.746982 0.978851 3.236708 35 H 2.858964 2.265110 6.244416 3.361210 4.105455 36 H 2.451050 7.214453 10.600105 6.001614 6.793126 37 H 4.426899 8.677695 11.295093 6.499805 7.202965 38 H 6.776661 10.749605 12.580361 7.893293 8.701923 39 H 7.115660 9.692843 9.658107 5.724991 7.417057 40 H 4.911201 7.321502 7.914969 3.567301 5.593134 41 H 6.561670 4.514848 2.592999 2.248547 3.694379 42 H 8.887281 4.508544 2.599758 5.991415 6.008506 43 H 7.368512 2.559790 4.514131 5.766998 5.365261 44 H 4.108698 2.313048 6.128127 3.364917 2.072393 45 H 3.472744 3.844691 6.735619 2.717708 2.046493 46 H 4.221846 4.646601 5.538229 2.604088 5.144201 47 H 3.518552 4.379300 6.626884 3.933271 5.938442 48 H 4.646070 3.475181 4.927567 3.337890 5.216112 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428690 6.389691 0.000000 9 N 9.081764 11.159648 7.616889 0.000000 10 C 1.321598 1.358164 5.709060 9.847574 0.000000 11 C 2.203397 1.322046 5.621584 11.239047 2.086615 12 C 2.430502 3.595007 3.343638 9.958977 3.466766 13 C 3.268430 4.342379 2.936233 9.932567 4.233657 14 C 4.599306 5.839095 2.466973 10.019206 5.691046 15 C 5.704435 6.833323 3.156325 10.327275 6.707234 16 C 4.710486 6.397724 1.304289 8.879950 5.968045 17 C 5.996152 8.001304 2.305012 7.760184 7.316618 18 C 5.206888 7.320636 1.376171 6.856120 6.511101 19 C 8.152286 10.289656 6.471215 1.163350 9.004989 20 C 5.574379 7.804137 2.454856 5.389467 6.796862 21 C 6.461369 8.718350 3.724408 4.831537 7.647351 22 C 7.174240 9.428702 4.867728 3.509044 8.249732 23 C 7.105885 9.309538 5.075062 2.592283 8.080180 24 C 6.307404 8.456589 4.238823 3.509302 7.276024 25 C 5.491271 7.665172 2.858263 4.832203 6.594130 26 C 3.957176 4.230309 4.394356 11.253171 4.541223 27 C 4.285910 4.257651 5.157058 11.402372 4.592339 28 C 5.350017 4.781142 6.511979 12.711330 5.402305 29 C 6.050662 5.253959 7.185976 13.809652 6.094373 30 C 5.822836 5.227405 6.663071 13.695301 6.055143 31 C 4.845985 4.735307 5.331351 12.482858 5.328955 32 H 2.100625 2.150666 6.334747 9.547856 1.081667 33 H 3.230928 2.150416 6.103829 12.181911 3.146738 34 H 3.243115 4.991784 1.871849 8.084173 4.357740 35 H 5.084456 6.085138 3.317763 10.924885 6.118959 36 H 6.860080 8.892978 3.349006 7.722099 8.169899 37 H 6.823487 9.041531 4.066001 5.637485 8.039286 38 H 7.994583 10.235010 5.828118 3.490094 9.041246 39 H 6.580014 8.606363 4.881070 3.490950 7.420919 40 H 5.109795 7.162065 2.511455 5.648263 6.180139 41 H 4.072178 4.329050 4.902324 10.586738 4.387531 42 H 6.987806 5.959486 8.262294 14.807525 6.901797 43 H 6.627952 5.917283 7.425742 14.614050 6.839219 44 H 3.262680 3.967532 4.052634 10.891581 4.125049 45 H 2.527361 4.201095 2.745527 9.134509 3.762623 46 H 5.591150 6.853138 2.959123 9.580179 6.575820 47 H 6.617722 7.836892 3.472846 10.541520 7.685006 48 H 6.028955 6.810028 4.157513 11.270930 6.880142 11 12 13 14 15 11 C 0.000000 12 C 2.515770 0.000000 13 C 3.324625 1.554222 0.000000 14 C 4.741731 2.544914 1.562861 0.000000 15 C 5.811143 3.913759 2.553551 1.532996 0.000000 16 C 5.413854 2.953154 2.505731 1.501884 2.481028 17 C 7.162723 4.732633 4.781301 3.914689 4.691841 18 C 6.619510 4.331707 4.226563 3.661955 4.345263 19 C 10.280839 8.883324 8.850639 8.888962 9.227980 20 C 7.321071 5.299355 5.225550 4.916096 5.463662 21 C 8.295329 6.323312 6.462097 6.129646 6.763728 22 C 9.166618 7.399334 7.522789 7.323874 7.871941 23 C 9.169398 7.597793 7.555067 7.514597 7.902854 24 C 8.298007 6.772625 6.532887 6.569562 6.831062 25 C 7.331719 5.582495 5.284255 5.209774 5.523465 26 C 3.187091 2.502823 1.520208 2.534756 3.001391 27 C 3.557528 3.558761 2.529382 3.631774 3.688133 28 C 4.185425 4.691574 3.804258 4.784195 4.697684 29 C 4.494118 5.048802 4.347020 5.135730 5.138168 30 C 4.200494 4.366720 3.844401 4.425717 4.666244 31 C 3.551858 3.092120 2.557075 3.118732 3.625087 32 H 3.131246 4.454039 5.157536 6.595832 7.552594 33 H 1.080664 2.847595 3.526542 4.801370 5.821351 34 H 4.364771 2.663515 1.921356 2.472138 3.048943 35 H 4.863017 2.745060 2.170144 1.093044 2.158205 36 H 8.081076 5.685929 5.840122 4.953268 5.697658 37 H 8.534792 6.468548 6.753649 6.299214 7.052479 38 H 9.998029 8.253991 8.482702 8.257836 8.857733 39 H 8.554738 7.242270 6.880392 7.045075 7.164525 40 H 6.798260 5.117251 4.578753 4.582194 4.735963 41 H 3.863790 3.802593 2.722959 3.875168 3.838186 42 H 5.318121 6.093948 5.431341 6.189489 6.109502 43 H 4.863859 5.049448 4.694523 5.099555 5.379637 44 H 2.727854 1.090508 2.193504 2.811130 4.225801 45 H 3.309891 1.091115 2.181703 2.753217 4.188193 46 H 5.988435 4.210902 2.772399 2.166508 1.092399 47 H 6.772873 4.711505 3.507575 2.172276 1.092945 48 H 5.768979 4.233584 2.815853 2.172032 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726414 6.610153 5.692774 0.000000 20 C 3.590447 2.535615 1.466761 4.226116 0.000000 21 C 4.716927 3.032163 2.500745 3.716796 1.403202 22 C 5.971899 4.410160 3.771767 2.451249 2.424116 23 C 6.314500 5.205639 4.263851 1.428932 2.797184 24 C 5.532191 4.942877 3.760028 2.451194 2.424733 25 C 4.148584 3.760435 2.481918 3.717146 1.402993 26 C 3.850544 6.217394 5.715597 10.202031 6.705087 27 C 4.868777 7.214293 6.515894 10.419006 7.308430 28 C 6.129094 8.515550 7.875196 11.751057 8.693012 29 C 6.577133 8.977059 8.523960 12.809241 9.494924 30 C 5.864790 8.201904 7.933822 12.641619 9.044843 31 C 4.514011 6.830173 6.574581 11.406406 7.713087 32 H 6.758729 7.926898 7.031335 8.801016 7.105762 33 H 5.676863 7.564036 7.156358 11.193173 8.008743 34 H 2.412583 4.131547 3.108342 7.020820 3.706414 35 H 2.121051 4.272452 4.332268 9.781109 5.694181 36 H 3.491443 1.081058 2.215521 6.611643 2.942263 37 H 4.824476 2.746886 2.727972 4.584403 2.163214 38 H 6.862374 5.077629 4.648239 2.673125 3.409001 39 H 6.175216 5.882380 4.631248 2.673439 3.409764 40 H 3.766963 4.026876 2.681385 4.593311 2.152999 41 H 4.889197 7.110245 6.236240 9.646783 6.839687 42 H 7.644925 10.048578 9.603925 13.824361 10.567539 43 H 6.510089 8.765727 8.639055 13.542076 9.826072 44 H 3.359273 5.080053 4.953182 9.799777 6.063419 45 H 2.559119 3.872546 3.486215 8.044706 4.415637 46 H 2.756283 4.797756 4.168788 8.517894 5.050186 47 H 2.702932 4.532670 4.420976 9.432961 5.596818 48 H 3.435155 5.726841 5.396878 10.189239 6.502770 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411227 1.403059 0.000000 24 C 2.793545 2.431378 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967969 8.999635 8.949173 7.849393 6.649536 27 C 8.626940 9.520538 9.268553 8.057360 6.989113 28 C 10.013238 10.904840 10.627424 9.395444 8.354294 29 C 10.780179 11.772918 11.622209 10.444008 9.319465 30 C 10.267453 11.363556 11.376840 10.291313 9.073646 31 C 8.911891 10.034644 10.110747 9.076584 7.823976 32 H 7.865417 8.297463 8.021040 7.270906 6.783150 33 H 9.012754 9.970620 10.030418 9.139897 8.091208 34 H 5.029795 5.920518 5.767945 4.661181 3.470795 35 H 6.797956 8.064100 8.383657 7.524503 6.151329 36 H 2.940047 4.261539 5.278858 5.290426 4.290533 37 H 1.085433 2.135516 3.390983 3.878746 3.406597 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144950 1.084695 41 H 8.174246 8.951513 8.567815 7.305563 6.341042 42 H 11.858745 12.839023 12.658809 11.460796 10.359809 43 H 11.003310 12.152292 12.248382 11.207905 9.956667 44 H 7.008981 8.164321 8.485005 7.726797 6.498054 45 H 5.334376 6.431913 6.740077 6.042525 4.861881 46 H 6.414691 7.393621 7.255631 6.089181 4.861859 47 H 6.811106 7.960424 8.092328 7.110054 5.798235 48 H 7.818066 8.910429 8.888885 7.764412 6.488255 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396676 2.382780 2.726772 2.397722 1.386502 32 H 5.507270 5.412182 6.187490 6.972792 7.047329 33 H 3.029421 3.508813 3.876260 3.858914 3.416970 34 H 3.192588 3.612352 4.998961 5.878809 5.632096 35 H 2.761867 4.048084 5.009126 5.062324 4.101981 36 H 7.271813 8.289962 9.586954 10.019028 9.199572 37 H 8.272350 9.073369 10.446754 11.099617 10.461932 38 H 9.975250 10.539578 11.924869 12.764227 12.310570 39 H 8.075263 8.096832 9.378985 10.520030 10.510165 40 H 5.840307 6.067395 7.410418 8.422140 8.265145 41 H 2.147222 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413271 3.873590 3.383488 2.165421 1.084906 44 H 2.739425 3.977590 4.907957 4.960363 4.030937 45 H 3.453172 4.465096 5.683941 6.108616 5.413806 46 H 3.330035 3.685499 4.786088 5.491239 5.257726 47 H 4.009207 4.748963 5.679617 6.002468 5.433545 48 H 2.665092 3.207632 3.966949 4.283536 3.885935 31 32 33 34 35 31 C 0.000000 32 H 6.363702 0.000000 33 H 2.966036 4.162851 0.000000 34 H 4.428286 4.985638 4.936328 0.000000 35 H 2.822192 7.099958 4.713776 3.478329 0.000000 36 H 7.829351 8.731996 8.488213 5.171438 5.219359 37 H 9.082479 8.325769 9.186833 5.558672 6.815438 38 H 10.966867 9.046351 10.806816 6.942775 8.936763 39 H 9.374296 7.324044 9.421206 4.961543 8.060671 40 H 7.073783 6.435867 7.515870 2.703064 5.604245 41 H 3.371248 5.057576 4.094094 3.176233 4.531431 42 H 3.392062 7.729883 4.620963 6.934224 6.071509 43 H 2.137773 7.851772 3.940320 6.552804 4.572819 44 H 2.797351 5.163324 2.684237 3.641856 2.564905 45 H 4.096415 4.613603 3.793020 2.552830 3.055638 46 H 4.260104 7.310226 6.158678 2.615572 3.063796 47 H 4.433332 8.529890 6.745871 3.862380 2.517328 48 H 3.079619 7.764987 5.621542 3.717258 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324858 0.000000 38 H 4.726967 2.462526 0.000000 39 H 6.304202 4.963924 4.307898 0.000000 40 H 4.757352 4.302272 4.962781 2.477742 0.000000 41 H 8.185449 8.731983 9.991567 7.243220 5.377460 42 H 11.087161 12.184141 13.834815 11.494585 9.442858 43 H 9.714933 11.114587 13.068603 11.478529 9.188246 44 H 5.965962 7.011567 8.965276 8.253431 6.074712 45 H 4.771302 5.428303 7.243960 6.627416 4.575252 46 H 5.813994 6.860849 8.424718 6.308632 3.967722 47 H 5.432697 7.011850 8.900473 7.515335 5.116983 48 H 6.732081 8.111634 9.907420 8.018025 5.634590 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465621 5.956977 4.509834 0.000000 45 H 4.539657 7.164242 6.067669 1.773165 0.000000 46 H 3.523851 6.455153 6.092754 4.758789 4.400555 47 H 4.916988 6.925714 6.014402 4.911370 4.844928 48 H 3.563095 5.188420 4.586174 4.420192 4.745672 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327059 0.0737500 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8659481294 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8115416486 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= 0.000008 0.000013 -0.000018 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2551. Iteration 1 A*A^-1 deviation from orthogonality is 3.16D-15 for 1278 220. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2551. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2199 1152. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000341 -0.000002954 -0.000001923 2 9 -0.000000755 -0.000001470 -0.000000987 3 9 0.000001971 0.000002645 0.000001397 4 8 0.000000486 0.000000938 0.000000489 5 7 -0.000001710 0.000000420 0.000000962 6 7 -0.000002690 0.000001567 0.000001499 7 7 -0.000002887 0.000002534 0.000002144 8 7 0.000000526 -0.000000995 -0.000000543 9 7 0.000000246 0.000001941 0.000001367 10 6 -0.000002701 0.000002060 0.000001528 11 6 -0.000002282 0.000001013 0.000000904 12 6 -0.000001292 -0.000000088 0.000000213 13 6 -0.000000029 -0.000000298 0.000000017 14 6 0.000000747 -0.000001253 -0.000001035 15 6 0.000002270 -0.000001274 -0.000001270 16 6 0.000000484 -0.000001520 -0.000001019 17 6 -0.000000223 -0.000002678 -0.000001459 18 6 0.000000027 -0.000001295 -0.000001046 19 6 -0.000000033 0.000001414 0.000000722 20 6 -0.000000020 -0.000000666 -0.000000524 21 6 -0.000000696 -0.000001136 -0.000000417 22 6 -0.000000917 -0.000000271 -0.000000030 23 6 0.000000298 0.000000630 0.000000434 24 6 0.000000838 0.000001069 0.000000508 25 6 0.000000758 0.000000466 0.000000074 26 6 0.000000690 0.000000066 0.000000017 27 6 0.000000986 0.000001244 0.000000692 28 6 0.000001689 0.000001612 0.000000466 29 6 0.000001042 0.000000817 0.000000496 30 6 0.000000367 -0.000000200 -0.000000173 31 6 0.000000459 -0.000000566 -0.000000648 32 1 -0.000003011 0.000003007 0.000002494 33 1 -0.000002280 0.000000664 0.000000828 34 1 0.000000406 0.000000637 -0.000000115 35 1 0.000000407 -0.000002068 -0.000001292 36 1 -0.000000766 -0.000003116 -0.000001915 37 1 -0.000001266 -0.000001906 -0.000000976 38 1 -0.000001234 -0.000000682 -0.000000203 39 1 0.000001404 0.000001958 0.000000970 40 1 0.000001341 0.000000714 0.000000272 41 1 0.000001498 0.000001806 0.000000944 42 1 0.000001386 0.000001134 0.000000474 43 1 0.000000186 -0.000000818 -0.000000541 44 1 -0.000001785 -0.000001131 -0.000000103 45 1 -0.000001666 -0.000000676 -0.000000170 46 1 0.000002728 -0.000000438 -0.000000749 47 1 0.000002755 -0.000001886 -0.000001701 48 1 0.000002592 -0.000000968 -0.000001069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003116 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 0.000000515 RMS 0.000000105 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= -1.23D-11 DEPred=-3.41D-11 R= 3.60D-01 Trust test= 3.60D-01 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-1.39742211D-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= 2.39759572D-03 Quartic linear search produced a step of -0.37911. Iteration 1 RMS(Cart)= 0.00001216 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 0.00000 0.00000 -0.00000 -0.00000 3.27922 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R4 2.54429 -0.00000 -0.00000 -0.00000 -0.00000 2.54429 R5 2.65515 -0.00000 -0.00000 -0.00000 -0.00000 2.65515 R6 1.84976 -0.00000 -0.00000 -0.00000 -0.00000 1.84976 R7 2.54952 -0.00000 -0.00000 -0.00000 -0.00000 2.54952 R8 2.54119 0.00000 0.00000 0.00000 0.00000 2.54119 R9 2.72580 -0.00000 -0.00000 -0.00000 -0.00000 2.72580 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 -0.00000 -0.00000 -0.00000 2.56656 R12 2.49830 -0.00000 -0.00000 0.00000 -0.00000 2.49830 R13 2.46475 0.00000 0.00000 0.00000 0.00000 2.46475 R14 2.60059 -0.00000 0.00000 -0.00000 0.00000 2.60059 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 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0.00000 2.65127 R35 2.61887 -0.00000 -0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 -0.00000 -0.00000 -0.00000 2.05117 R37 2.65140 0.00000 0.00000 0.00000 0.00000 2.65140 R38 2.05055 0.00000 -0.00000 0.00000 0.00000 2.05055 R39 2.64971 0.00000 0.00000 -0.00000 0.00000 2.64971 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 -0.00000 0.00000 2.05079 R42 2.04978 -0.00000 -0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 -0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 -0.00000 -0.00000 0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 0.00000 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 1.56443 -0.00000 -0.00000 -0.00000 -0.00000 1.56443 A2 1.85048 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0.00000 -0.00000 0.00000 0.00494 D101 -3.10352 -0.00000 -0.00000 -0.00000 -0.00000 -3.10352 D102 0.03242 -0.00000 -0.00000 -0.00000 -0.00000 0.03241 D103 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D104 3.13693 0.00000 0.00000 0.00000 0.00000 3.13693 D105 -0.02773 -0.00000 0.00000 0.00000 0.00000 -0.02773 D106 3.10240 0.00000 0.00000 0.00000 0.00000 3.10241 D107 -3.13141 -0.00000 -0.00000 -0.00000 -0.00000 -3.13141 D108 -0.00128 -0.00000 -0.00000 -0.00000 -0.00000 -0.00128 D109 3.13922 0.00000 0.00000 0.00000 0.00000 3.13922 D110 0.00005 -0.00000 -0.00000 -0.00000 -0.00000 0.00005 D111 0.00334 0.00000 0.00000 -0.00000 0.00000 0.00334 D112 -3.13584 -0.00000 0.00000 -0.00000 -0.00000 -3.13584 D113 -3.14004 -0.00000 -0.00000 -0.00000 -0.00000 -3.14004 D114 0.00099 -0.00000 -0.00000 -0.00000 -0.00000 0.00099 D115 -0.00087 0.00000 -0.00000 0.00000 -0.00000 -0.00087 D116 3.14016 0.00000 -0.00000 0.00000 0.00000 3.14016 D117 0.00061 -0.00000 -0.00000 -0.00000 -0.00000 0.00061 D118 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14042 -0.00000 -0.00000 -0.00000 -0.00000 -3.14042 D120 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D121 3.13078 0.00000 0.00000 0.00000 0.00000 3.13079 D122 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D123 -0.00976 0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 -0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000073 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.821792D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995441 7.984302 6.706316 2 9 0 -2.014303 10.796737 2.824209 3 9 0 2.463736 9.476354 0.054277 4 8 0 1.049214 8.394197 4.507368 5 7 0 1.083036 11.160038 5.095510 6 7 0 2.108697 10.875575 5.924544 7 7 0 2.700860 12.490049 4.453924 8 7 0 -0.529431 7.361499 6.476605 9 7 0 3.814985 4.264226 11.912592 10 6 0 3.051102 11.699991 5.501658 11 6 0 1.454066 12.114999 4.224472 12 6 0 -0.144468 10.404111 5.144607 13 6 0 -0.084090 9.167663 4.204842 14 6 0 -1.387653 8.322020 4.372606 15 6 0 -1.376626 7.099756 3.447389 16 6 0 -1.519682 7.874239 5.800091 17 6 0 -2.201415 7.296721 8.061961 18 6 0 -0.888168 7.035721 7.764635 19 6 0 3.016086 4.736450 11.211059 20 6 0 0.111762 6.450623 8.664183 21 6 0 -0.089859 6.417297 10.052425 22 6 0 0.857266 5.852841 10.892011 23 6 0 2.034527 5.316017 10.349379 24 6 0 2.251853 5.351035 8.964599 25 6 0 1.295149 5.914799 8.134203 26 6 0 0.062857 9.644521 2.768860 27 6 0 1.203648 9.323508 2.033388 28 6 0 1.350570 9.800491 0.738769 29 6 0 0.394178 10.599682 0.128427 30 6 0 -0.749344 10.926286 0.851619 31 6 0 -0.894016 10.448221 2.145029 32 1 0 4.024366 11.736135 5.972249 33 1 0 0.792783 12.501746 3.462261 34 1 0 0.850015 7.941966 5.352327 35 1 0 -2.242499 8.956745 4.125404 36 1 0 -2.739547 7.104414 8.979631 37 1 0 -0.985682 6.851856 10.484657 38 1 0 0.697483 5.832400 11.965095 39 1 0 3.163820 4.934648 8.549073 40 1 0 1.454562 5.937054 7.061517 41 1 0 1.972607 8.706129 2.481042 42 1 0 0.543387 10.955654 -0.885229 43 1 0 -1.529822 11.547837 0.425533 44 1 0 -0.974927 11.057092 4.874121 45 1 0 -0.276426 10.078955 6.177754 46 1 0 -0.498370 6.482904 3.651091 47 1 0 -2.273729 6.494760 3.601390 48 1 0 -1.346472 7.412750 2.400486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893176 0.000000 3 F 8.733754 5.428514 0.000000 4 O 4.621972 4.241505 4.796035 0.000000 5 N 5.414238 3.858018 5.491370 2.827884 0.000000 6 N 5.918011 5.159207 6.045155 3.047643 1.349147 7 N 7.604135 5.268400 5.338116 4.416650 2.190415 8 N 2.553793 5.229311 7.394454 2.726991 4.351594 9 N 9.344848 12.619548 13.023508 8.918716 10.074144 10 C 7.198489 5.800253 5.912996 3.990544 2.080815 11 C 6.558988 3.965871 5.037103 3.753439 1.344738 12 C 4.052463 3.005774 5.794386 2.422953 1.442429 13 C 4.016675 2.878498 4.879948 1.405044 2.474880 14 C 2.853987 2.985707 5.900309 2.441658 3.831610 15 C 3.744808 3.802979 5.648876 2.946835 5.025150 16 C 1.735287 4.200180 7.172780 2.922451 4.250535 17 C 1.714940 6.302314 9.520369 4.940261 5.874748 18 C 2.541740 6.310406 8.754517 4.026003 5.293379 19 C 8.184113 11.505266 12.134478 7.885884 9.077395 20 C 3.979965 7.583808 9.424293 4.683525 5.988104 21 C 4.700463 8.667761 10.762975 5.996105 6.959905 22 C 6.075074 9.888248 11.539804 6.874518 7.862362 23 C 6.759603 10.151822 11.112234 6.676460 7.915874 24 C 6.290312 9.249872 9.821251 5.529383 7.076757 25 C 4.973013 7.936108 8.907046 4.400208 6.065573 26 C 5.254815 2.375976 3.627872 2.357673 2.958184 27 C 6.423557 3.626433 2.351183 2.647271 3.572671 28 C 7.602497 4.082148 1.346378 4.033710 4.571775 29 C 7.848462 3.620339 2.355936 4.946551 5.045833 30 C 6.926594 2.346916 3.614131 4.796956 4.628484 31 C 5.593945 1.355652 4.073115 3.684536 3.622258 32 H 7.993297 6.874456 6.524152 4.708073 3.122816 33 H 6.729178 3.345728 4.853806 4.246171 2.133525 34 H 4.077084 4.769215 5.746979 0.978850 3.236702 35 H 2.858964 2.265116 6.244414 3.361210 4.105458 36 H 2.451050 7.214460 10.600103 6.001615 6.793130 37 H 4.426898 8.677707 11.295100 6.499815 7.202980 38 H 6.776660 10.749614 12.580367 7.893301 8.701929 39 H 7.115662 9.692838 9.658093 5.724982 7.417024 40 H 4.911204 7.321497 7.914953 3.567287 5.593101 41 H 6.561667 4.514848 2.592999 2.248544 3.694380 42 H 8.887283 4.508544 2.599758 5.991413 6.008513 43 H 7.368518 2.559789 4.514131 5.766997 5.365268 44 H 4.108705 2.313055 6.128134 3.364916 2.072395 45 H 3.472751 3.844696 6.735620 2.717705 2.046492 46 H 4.221843 4.646605 5.538220 2.604087 5.144198 47 H 3.518546 4.379306 6.626876 3.933270 5.938441 48 H 4.646068 3.475185 4.927559 3.337889 5.216112 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428682 6.389683 0.000000 9 N 9.081744 11.159622 7.616890 0.000000 10 C 1.321598 1.358164 5.709050 9.847547 0.000000 11 C 2.203397 1.322046 5.621577 11.239029 2.086615 12 C 2.430501 3.595007 3.343636 9.958970 3.466766 13 C 3.268433 4.342377 2.936233 9.932567 4.233657 14 C 4.599306 5.839094 2.466974 10.019208 5.691046 15 C 5.704436 6.833321 3.156327 10.327281 6.707233 16 C 4.710482 6.397722 1.304289 8.879952 5.968041 17 C 5.996150 8.001305 2.305012 7.760184 7.316616 18 C 5.206881 7.320630 1.376171 6.856120 6.511093 19 C 8.152267 10.289633 6.471215 1.163350 9.004964 20 C 5.574367 7.804125 2.454857 5.389467 6.796848 21 C 6.461369 8.718351 3.724410 4.831537 7.647350 22 C 7.174237 9.428697 4.867730 3.509043 8.249726 23 C 7.105868 9.309518 5.075062 2.592283 8.080157 24 C 6.307374 8.456554 4.238823 3.509302 7.275987 25 C 5.491243 7.665141 2.858262 4.832204 6.594096 26 C 3.957183 4.230311 4.394356 11.253171 4.541228 27 C 4.285921 4.257654 5.157055 11.402372 4.592347 28 C 5.350030 4.781149 6.511977 12.711329 5.402317 29 C 6.050674 5.253969 7.185976 13.809651 6.094386 30 C 5.822846 5.227415 6.663072 13.695301 6.055153 31 C 4.845993 4.735313 5.331353 12.482859 5.328963 32 H 2.100625 2.150666 6.334736 9.547824 1.081667 33 H 3.230928 2.150416 6.103824 12.181894 3.146738 34 H 3.243112 4.991774 1.871848 8.084176 4.357733 35 H 5.084458 6.085142 3.317763 10.924886 6.118961 36 H 6.860079 8.892981 3.349006 7.722100 8.169898 37 H 6.823498 9.041545 4.066003 5.637485 8.039298 38 H 7.994586 10.235013 5.828120 3.490093 9.041248 39 H 6.579974 8.606316 4.881069 3.490951 7.420870 40 H 5.109755 7.162022 2.511453 5.648263 6.180093 41 H 4.072189 4.329049 4.902320 10.586736 4.387537 42 H 6.987819 5.959497 8.262293 14.807524 6.901811 43 H 6.627962 5.917294 7.425744 14.614051 6.839230 44 H 3.262678 3.967535 4.052632 10.891572 4.125049 45 H 2.527356 4.201094 2.745522 9.134500 3.762620 46 H 5.591149 6.853131 2.959125 9.580186 6.575816 47 H 6.617722 7.836890 3.472847 10.541527 7.685003 48 H 6.028958 6.810027 4.157514 11.270936 6.880143 11 12 13 14 15 11 C 0.000000 12 C 2.515770 0.000000 13 C 3.324620 1.554222 0.000000 14 C 4.741730 2.544915 1.562861 0.000000 15 C 5.811139 3.913761 2.553551 1.532996 0.000000 16 C 5.413853 2.953155 2.505731 1.501884 2.481028 17 C 7.162728 4.732637 4.781302 3.914689 4.691838 18 C 6.619507 4.331707 4.226564 3.661955 4.345263 19 C 10.280821 8.883317 8.850639 8.888964 9.227985 20 C 7.321063 5.299352 5.225551 4.916097 5.463663 21 C 8.295333 6.323317 6.462102 6.129648 6.763728 22 C 9.166617 7.399337 7.522794 7.323876 7.871943 23 C 9.169383 7.597787 7.555067 7.514599 7.902858 24 C 8.297980 6.772611 6.532882 6.569563 6.831068 25 C 7.331693 5.582481 5.284249 5.209775 5.523471 26 C 3.187088 2.502825 1.520208 2.534756 3.001390 27 C 3.557524 3.558764 2.529381 3.631771 3.688128 28 C 4.185425 4.691577 3.804258 4.784193 4.697679 29 C 4.494122 5.048806 4.347020 5.135730 5.138165 30 C 4.200499 4.366725 3.844402 4.425719 4.666244 31 C 3.551861 3.092124 2.557076 3.118734 3.625089 32 H 3.131246 4.454038 5.157537 6.595831 7.552592 33 H 1.080664 2.847596 3.526535 4.801369 5.821345 34 H 4.364761 2.663513 1.921355 2.472136 3.048941 35 H 4.863021 2.745063 2.170144 1.093044 2.158205 36 H 8.081082 5.685933 5.840124 4.953268 5.697655 37 H 8.534809 6.468561 6.753658 6.299217 7.052477 38 H 9.998035 8.253998 8.482709 8.257838 8.857733 39 H 8.554699 7.242250 6.880383 7.045075 7.164533 40 H 6.798223 5.117230 4.578742 4.582194 4.735972 41 H 3.863784 3.802594 2.722958 3.875164 3.838179 42 H 5.318125 6.093953 5.431341 6.189489 6.109499 43 H 4.863867 5.049453 4.694524 5.099558 5.379638 44 H 2.727859 1.090508 2.193505 2.811134 4.225806 45 H 3.309892 1.091115 2.181703 2.753217 4.188193 46 H 5.988428 4.210902 2.772399 2.166508 1.092399 47 H 6.772870 4.711506 3.507575 2.172276 1.092945 48 H 5.768976 4.233586 2.815853 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726415 6.610153 5.692775 0.000000 20 C 3.590448 2.535615 1.466761 4.226117 0.000000 21 C 4.716929 3.032161 2.500745 3.716796 1.403202 22 C 5.971900 4.410159 3.771767 2.451249 2.424116 23 C 6.314501 5.205639 4.263852 1.428932 2.797185 24 C 5.532192 4.942878 3.760028 2.451194 2.424733 25 C 4.148585 3.760437 2.481918 3.717146 1.402993 26 C 3.850544 6.217396 5.715597 10.202031 6.705088 27 C 4.868774 7.214292 6.515893 10.419005 7.308428 28 C 6.129092 8.515550 7.875194 11.751055 8.693011 29 C 6.577133 8.977061 8.523961 12.809240 9.494924 30 C 5.864792 8.201907 7.933824 12.641619 9.044845 31 C 4.514013 6.830177 6.574584 11.406407 7.713089 32 H 6.758724 7.926893 7.031325 8.800986 7.105745 33 H 5.676863 7.564043 7.156357 11.193157 8.008737 34 H 2.412581 4.131548 3.108343 7.020822 3.706415 35 H 2.121051 4.272452 4.332268 9.781110 5.694181 36 H 3.491443 1.081058 2.215522 6.611644 2.942263 37 H 4.824477 2.746883 2.727972 4.584403 2.163214 38 H 6.862375 5.077627 4.648240 2.673125 3.409001 39 H 6.175216 5.882382 4.631249 2.673439 3.409764 40 H 3.766964 4.026879 2.681386 4.593311 2.152999 41 H 4.889193 7.110242 6.236237 9.646781 6.839684 42 H 7.644925 10.048579 9.603925 13.824360 10.567538 43 H 6.510092 8.765732 8.639058 13.542077 9.826075 44 H 3.359275 5.080058 4.953183 9.799769 6.063416 45 H 2.559118 3.872550 3.486214 8.044697 4.415632 46 H 2.756283 4.797753 4.168788 8.517900 5.050188 47 H 2.702931 4.532666 4.420976 9.432966 5.596819 48 H 3.435155 5.726839 5.396878 10.189244 6.502771 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411227 1.403059 0.000000 24 C 2.793545 2.431378 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967974 8.999639 8.949173 7.849388 6.649531 27 C 8.626944 9.520542 9.268551 8.057354 6.989106 28 C 10.013242 10.904843 10.627423 9.395437 8.354287 29 C 10.780184 11.772922 11.622208 10.444002 9.319459 30 C 10.267460 11.363561 11.376841 10.291309 9.073642 31 C 8.911897 10.034650 10.110748 9.076581 7.823973 32 H 7.865413 8.297453 8.021012 7.270864 6.783113 33 H 9.012760 9.970621 10.030405 9.139873 8.091186 34 H 5.029801 5.920524 5.767947 4.661178 3.470790 35 H 6.797957 8.064101 8.383657 7.524503 6.151329 36 H 2.940045 4.261537 5.278860 5.290429 4.290536 37 H 1.085433 2.135516 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144950 1.084695 41 H 8.174249 8.951516 8.567813 7.305555 6.341032 42 H 11.858750 12.839027 12.658808 11.460790 10.359802 43 H 11.003317 12.152298 12.248383 11.207902 9.956664 44 H 7.008985 8.164322 8.484999 7.726784 6.498042 45 H 5.334381 6.431914 6.740070 6.042509 4.861865 46 H 6.414691 7.393623 7.255636 6.089188 4.861866 47 H 6.811104 7.960424 8.092333 7.110063 5.798244 48 H 7.818067 8.910431 8.888889 7.764418 6.488260 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507277 5.412193 6.187505 6.972807 7.047341 33 H 3.029412 3.508801 3.876250 3.858909 3.416970 34 H 3.192586 3.612349 4.998958 5.878807 5.632094 35 H 2.761868 4.048083 5.009126 5.062325 4.101984 36 H 7.271814 8.289961 9.586954 10.019029 9.199575 37 H 8.272359 9.073377 10.446762 11.099627 10.461943 38 H 9.975257 10.539584 11.924875 12.764234 12.310578 39 H 8.075254 8.096821 9.378974 10.520020 10.510156 40 H 5.840296 6.067381 7.410405 8.422129 8.265136 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383488 2.165420 1.084906 44 H 2.739430 3.977595 4.907964 4.960371 4.030945 45 H 3.453173 4.465096 5.683943 6.108619 5.413810 46 H 3.330034 3.685493 4.786081 5.491235 5.257725 47 H 4.009206 4.748958 5.679612 6.002465 5.433545 48 H 2.665091 3.207627 3.966944 4.283533 3.885934 31 32 33 34 35 31 C 0.000000 32 H 6.363710 0.000000 33 H 2.966034 4.162851 0.000000 34 H 4.428285 4.985631 4.936316 0.000000 35 H 2.822196 7.099960 4.713781 3.478327 0.000000 36 H 7.829355 8.731993 8.488222 5.171439 5.219358 37 H 9.082490 8.325778 9.186851 5.558681 6.815441 38 H 10.966875 9.046349 10.806824 6.942783 8.936765 39 H 9.374289 7.323987 9.421171 4.961537 8.060670 40 H 7.073776 6.435817 7.515836 2.703051 5.604244 41 H 3.371248 5.057586 4.094079 3.176229 4.531429 42 H 3.392062 7.729900 4.620959 6.934222 6.071511 43 H 2.137773 7.851784 3.940324 6.552803 4.572823 44 H 2.797358 5.163323 2.684245 3.641854 2.564911 45 H 4.096418 4.613598 3.793024 2.552826 3.055640 46 H 4.260105 7.310222 6.158668 2.615570 3.063796 47 H 4.433334 8.529887 6.745868 3.862378 2.517328 48 H 3.079620 7.764989 5.621536 3.717256 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324851 0.000000 38 H 4.726964 2.462525 0.000000 39 H 6.304206 4.963924 4.307898 0.000000 40 H 4.757357 4.302272 4.962781 2.477741 0.000000 41 H 8.185446 8.731990 9.991572 7.243208 5.377443 42 H 11.087162 12.184150 13.834822 11.494574 9.442847 43 H 9.714938 11.114598 13.068611 11.478521 9.188239 44 H 5.965966 7.011578 8.965281 8.253412 6.074694 45 H 4.771307 5.428317 7.243966 6.627393 4.575227 46 H 5.813990 6.860847 8.424718 6.308642 3.967733 47 H 5.432692 7.011843 8.900471 7.515348 5.116998 48 H 6.732078 8.111633 9.907421 8.018033 5.634597 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465624 5.956985 4.509842 0.000000 45 H 4.539656 7.164246 6.067674 1.773165 0.000000 46 H 3.523843 6.455149 6.092755 4.758792 4.400553 47 H 4.916980 6.925711 6.014404 4.911375 4.844928 48 H 3.563089 5.188416 4.586175 4.420197 4.745672 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327057 0.0737501 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8659642275 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8115577591 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= -0.000007 -0.000004 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1649. 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 3.89D-15 for 1649. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3336 928. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000223 -0.000003018 -0.000001889 2 9 -0.000000457 -0.000001620 -0.000000898 3 9 0.000002120 0.000002628 0.000001293 4 8 0.000000647 0.000000700 0.000000453 5 7 -0.000002001 0.000000769 0.000000729 6 7 -0.000002245 0.000001424 0.000001401 7 7 -0.000002906 0.000002167 0.000001843 8 7 0.000000455 -0.000000898 -0.000000614 9 7 0.000000132 0.000001970 0.000001234 10 6 -0.000002703 0.000002279 0.000001962 11 6 -0.000002369 0.000001147 0.000001133 12 6 -0.000001453 -0.000000365 -0.000000018 13 6 0.000000113 -0.000000191 -0.000000134 14 6 0.000000782 -0.000001288 -0.000000986 15 6 0.000002282 -0.000001176 -0.000001165 16 6 0.000000354 -0.000001589 -0.000001114 17 6 -0.000000313 -0.000002546 -0.000001552 18 6 0.000000016 -0.000001417 -0.000000853 19 6 0.000000149 0.000001369 0.000000922 20 6 0.000000011 -0.000000666 -0.000000459 21 6 -0.000000682 -0.000001082 -0.000000573 22 6 -0.000000720 -0.000000344 -0.000000113 23 6 0.000000063 0.000000715 0.000000406 24 6 0.000000790 0.000001089 0.000000510 25 6 0.000000743 0.000000442 0.000000146 26 6 0.000000496 0.000000196 -0.000000022 27 6 0.000001179 0.000001254 0.000000574 28 6 0.000001457 0.000001582 0.000000759 29 6 0.000001143 0.000000856 0.000000331 30 6 0.000000446 -0.000000219 -0.000000228 31 6 0.000000104 -0.000000538 -0.000000320 32 1 -0.000002999 0.000003049 0.000002484 33 1 -0.000002263 0.000000680 0.000000894 34 1 0.000000554 0.000000477 0.000000165 35 1 0.000000359 -0.000001954 -0.000001329 36 1 -0.000000704 -0.000003135 -0.000001885 37 1 -0.000001289 -0.000001877 -0.000000961 38 1 -0.000001223 -0.000000674 -0.000000211 39 1 0.000001384 0.000001920 0.000000983 40 1 0.000001333 0.000000693 0.000000211 41 1 0.000001446 0.000001858 0.000000903 42 1 0.000001367 0.000001145 0.000000480 43 1 0.000000151 -0.000000813 -0.000000549 44 1 -0.000001851 -0.000001012 -0.000000308 45 1 -0.000001706 -0.000000669 -0.000000086 46 1 0.000002711 -0.000000428 -0.000000762 47 1 0.000002729 -0.000001928 -0.000001712 48 1 0.000002595 -0.000000963 -0.000001077 ------------------------------------------------------------------- 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 0.000000025 Search for a local minimum. Step number 237 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 237 DE= -1.50D-11 DEPred=-1.82D-11 R= 8.24D-01 Trust test= 8.24D-01 RLast= 3.86D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-7.11683500D-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= 2.39759547D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000362 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 -0.00000 0.00000 -0.00000 -0.00000 3.27922 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R4 2.54429 0.00000 0.00000 0.00000 0.00000 2.54429 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.84976 -0.00000 0.00000 0.00000 0.00000 1.84976 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54119 -0.00000 0.00000 -0.00000 -0.00000 2.54119 R9 2.72580 0.00000 0.00000 0.00000 0.00000 2.72580 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49830 -0.00000 0.00000 -0.00000 -0.00000 2.49830 R13 2.46475 0.00000 0.00000 0.00000 0.00000 2.46475 R14 2.60059 0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19841 0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 -0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 -0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70029 0.00000 0.00000 0.00000 0.00000 2.70029 R33 2.65167 -0.00000 0.00000 -0.00000 -0.00000 2.65167 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61886 -0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 -0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65140 0.00000 0.00000 0.00000 0.00000 2.65140 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64971 0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 -0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 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 1.56443 -0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85047 -0.00000 0.00000 0.00000 0.00000 1.85047 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11243 -0.00000 0.00000 -0.00000 -0.00000 2.11243 A5 2.25108 -0.00000 0.00000 0.00000 0.00000 2.25108 A6 1.78642 -0.00000 0.00000 -0.00000 -0.00000 1.78642 A7 1.78448 0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96125 -0.00000 0.00000 -0.00000 -0.00000 1.96125 A9 2.01067 -0.00000 0.00000 -0.00000 -0.00000 2.01067 A10 2.12146 -0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15103 0.00000 0.00000 -0.00000 -0.00000 2.15103 A12 1.92756 0.00000 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 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90267 -0.00000 0.00000 -0.00000 -0.00000 1.90267 A17 1.86640 -0.00000 0.00000 -0.00000 -0.00000 1.86640 A18 1.93475 -0.00000 0.00000 -0.00000 -0.00000 1.93475 A19 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89779 0.00000 0.00000 0.00000 0.00000 1.89779 A21 1.91674 0.00000 0.00000 0.00000 0.00000 1.91674 A22 1.93029 0.00000 0.00000 0.00000 0.00000 1.93029 A23 1.87349 0.00000 0.00000 0.00000 0.00000 1.87349 A24 1.91044 -0.00000 0.00000 -0.00000 -0.00000 1.91044 A25 1.90219 -0.00000 0.00000 -0.00000 -0.00000 1.90219 A26 1.93024 -0.00000 0.00000 -0.00000 -0.00000 1.93024 A27 1.93973 0.00000 0.00000 0.00000 0.00000 1.93973 A28 1.91418 -0.00000 0.00000 -0.00000 -0.00000 1.91418 A29 1.89003 -0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91405 0.00000 0.00000 0.00000 0.00000 1.91405 A31 1.90935 -0.00000 0.00000 0.00000 0.00000 1.90935 A32 1.89582 0.00000 0.00000 -0.00000 -0.00000 1.89582 A33 1.92139 -0.00000 0.00000 0.00000 0.00000 1.92139 A34 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A35 1.92829 0.00000 0.00000 -0.00000 -0.00000 1.92829 A36 1.89764 0.00000 0.00000 -0.00000 -0.00000 1.89764 A37 1.89452 -0.00000 0.00000 -0.00000 -0.00000 1.89452 A38 1.89240 0.00000 0.00000 0.00000 0.00000 1.89240 A39 1.98203 -0.00000 0.00000 0.00000 0.00000 1.98203 A40 2.15581 -0.00000 0.00000 0.00000 0.00000 2.15581 A41 2.14534 0.00000 0.00000 -0.00000 -0.00000 2.14534 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10815 -0.00000 0.00000 0.00000 0.00000 2.10815 A44 2.24822 0.00000 0.00000 -0.00000 -0.00000 2.24822 A45 1.99045 0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08372 0.00000 0.00000 0.00000 0.00000 2.08372 A47 2.20894 -0.00000 0.00000 -0.00000 -0.00000 2.20894 A48 2.11562 -0.00000 0.00000 -0.00000 -0.00000 2.11562 A49 2.08943 0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07813 0.00000 0.00000 0.00000 0.00000 2.07813 A51 2.10696 0.00000 0.00000 -0.00000 -0.00000 2.10696 A52 2.09791 -0.00000 0.00000 -0.00000 -0.00000 2.09791 A53 2.07814 -0.00000 0.00000 0.00000 0.00000 2.07814 A54 2.08860 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A55 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A56 2.09302 -0.00000 0.00000 -0.00000 -0.00000 2.09302 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09348 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.11950 A78 2.08233 -0.00000 0.00000 -0.00000 -0.00000 2.08233 A79 2.11929 0.00000 0.00000 0.00000 0.00000 2.11929 A80 2.08156 0.00000 0.00000 0.00000 0.00000 2.08156 A81 2.08326 -0.00000 0.00000 -0.00000 -0.00000 2.08326 A82 2.05437 0.00000 0.00000 0.00000 0.00000 2.05437 A83 2.14550 0.00000 0.00000 -0.00000 -0.00000 2.14550 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14206 0.00000 0.00000 0.00000 0.00000 3.14206 D1 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D2 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D3 0.00746 -0.00000 0.00000 -0.00000 -0.00000 0.00746 D4 -3.10984 -0.00000 0.00000 0.00000 0.00000 -3.10984 D5 1.28385 -0.00000 0.00000 -0.00000 -0.00000 1.28385 D6 -0.82652 0.00000 0.00000 -0.00000 -0.00000 -0.82652 D7 -2.93370 -0.00000 0.00000 -0.00000 -0.00000 -2.93370 D8 0.00848 -0.00000 0.00000 -0.00000 -0.00000 0.00848 D9 3.06138 0.00000 0.00000 0.00000 0.00000 3.06138 D10 -0.01004 0.00000 0.00000 0.00000 0.00000 -0.01004 D11 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0.00000 0.00000 0.00000 0.03241 D103 0.00100 0.00000 0.00000 -0.00000 -0.00000 0.00100 D104 3.13693 -0.00000 0.00000 -0.00000 -0.00000 3.13693 D105 -0.02773 0.00000 0.00000 0.00000 0.00000 -0.02773 D106 3.10241 -0.00000 0.00000 -0.00000 -0.00000 3.10241 D107 -3.13141 0.00000 0.00000 0.00000 0.00000 -3.13141 D108 -0.00128 -0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.13922 -0.00000 0.00000 -0.00000 -0.00000 3.13922 D110 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D111 0.00334 0.00000 0.00000 0.00000 0.00000 0.00334 D112 -3.13584 0.00000 0.00000 0.00000 0.00000 -3.13584 D113 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D114 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D115 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 D116 3.14016 -0.00000 0.00000 -0.00000 -0.00000 3.14016 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D120 0.00010 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-7.299113D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995440 7.984303 6.706315 2 9 0 -2.014303 10.796735 2.824211 3 9 0 2.463736 9.476358 0.054276 4 8 0 1.049216 8.394196 4.507368 5 7 0 1.083035 11.160038 5.095510 6 7 0 2.108696 10.875577 5.924545 7 7 0 2.700857 12.490052 4.453925 8 7 0 -0.529430 7.361498 6.476604 9 7 0 3.814983 4.264223 11.912593 10 6 0 3.051100 11.699994 5.501660 11 6 0 1.454065 12.115000 4.224472 12 6 0 -0.144468 10.404109 5.144606 13 6 0 -0.084089 9.167662 4.204842 14 6 0 -1.387652 8.322019 4.372605 15 6 0 -1.376624 7.099754 3.447388 16 6 0 -1.519681 7.874239 5.800090 17 6 0 -2.201414 7.296723 8.061961 18 6 0 -0.888167 7.035722 7.764635 19 6 0 3.016084 4.736448 11.211060 20 6 0 0.111762 6.450624 8.664183 21 6 0 -0.089857 6.417303 10.052425 22 6 0 0.857268 5.852846 10.892012 23 6 0 2.034526 5.316016 10.349379 24 6 0 2.251849 5.351028 8.964598 25 6 0 1.295146 5.914793 8.134202 26 6 0 0.062858 9.644520 2.768859 27 6 0 1.203649 9.323509 2.033387 28 6 0 1.350569 9.800493 0.738768 29 6 0 0.394177 10.599684 0.128427 30 6 0 -0.749346 10.926286 0.851620 31 6 0 -0.894016 10.448220 2.145030 32 1 0 4.024363 11.736139 5.972252 33 1 0 0.792782 12.501746 3.462261 34 1 0 0.850017 7.941966 5.352326 35 1 0 -2.242497 8.956743 4.125403 36 1 0 -2.739546 7.104418 8.979631 37 1 0 -0.985677 6.851867 10.484657 38 1 0 0.697486 5.832410 11.965096 39 1 0 3.163815 4.934636 8.549073 40 1 0 1.454558 5.937044 7.061516 41 1 0 1.972608 8.706130 2.481040 42 1 0 0.543385 10.955657 -0.885228 43 1 0 -1.529824 11.547837 0.425535 44 1 0 -0.974927 11.057090 4.874120 45 1 0 -0.276426 10.078953 6.177753 46 1 0 -0.498368 6.482903 3.651091 47 1 0 -2.273726 6.494758 3.601389 48 1 0 -1.346469 7.412747 2.400485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893172 0.000000 3 F 8.733754 5.428514 0.000000 4 O 4.621972 4.241504 4.796037 0.000000 5 N 5.414235 3.858016 5.491371 2.827885 0.000000 6 N 5.918009 5.159205 6.045157 3.047644 1.349147 7 N 7.604133 5.268399 5.338117 4.416651 2.190415 8 N 2.553793 5.229309 7.394456 2.726991 4.351594 9 N 9.344848 12.619547 13.023513 8.918716 10.074146 10 C 7.198486 5.800252 5.912999 3.990546 2.080815 11 C 6.558985 3.965870 5.037103 3.753440 1.344738 12 C 4.052461 3.005772 5.794386 2.422954 1.442429 13 C 4.016674 2.878497 4.879949 1.405044 2.474880 14 C 2.853987 2.985705 5.900309 2.441658 3.831610 15 C 3.744809 3.802979 5.648878 2.946835 5.025150 16 C 1.735287 4.200178 7.172781 2.922451 4.250534 17 C 1.714940 6.302310 9.520370 4.940260 5.874746 18 C 2.541740 6.310403 8.754519 4.026003 5.293378 19 C 8.184113 11.505264 12.134482 7.885885 9.077397 20 C 3.979965 7.583806 9.424296 4.683525 5.988104 21 C 4.700463 8.667756 10.762975 5.996103 6.959901 22 C 6.075074 9.888244 11.539805 6.874517 7.862359 23 C 6.759603 10.151820 11.112237 6.676461 7.915875 24 C 6.290312 9.249872 9.821257 5.529385 7.076762 25 C 4.973013 7.936108 8.907051 4.400210 6.065578 26 C 5.254814 2.375976 3.627872 2.357673 2.958185 27 C 6.423557 3.626432 2.351183 2.647273 3.572671 28 C 7.602497 4.082148 1.346378 4.033711 4.571776 29 C 7.848460 3.620339 2.355936 4.946552 5.045833 30 C 6.926591 2.346916 3.614131 4.796957 4.628483 31 C 5.593942 1.355652 4.073115 3.684536 3.622257 32 H 7.993295 6.874455 6.524156 4.708075 3.122816 33 H 6.729176 3.345728 4.853805 4.246172 2.133525 34 H 4.077084 4.769214 5.746981 0.978850 3.236702 35 H 2.858964 2.265114 6.244413 3.361210 4.105457 36 H 2.451050 7.214456 10.600104 6.001615 6.793127 37 H 4.426898 8.677701 11.295099 6.499812 7.202973 38 H 6.776660 10.749609 12.580367 7.893299 8.701924 39 H 7.115661 9.692840 9.658101 5.724986 7.417032 40 H 4.911203 7.321499 7.914961 3.567292 5.593110 41 H 6.561668 4.514848 2.592999 2.248546 3.694381 42 H 8.887281 4.508544 2.599758 5.991414 6.008512 43 H 7.368515 2.559790 4.514131 5.766997 5.365267 44 H 4.108702 2.313052 6.128133 3.364916 2.072395 45 H 3.472747 3.844694 6.735620 2.717705 2.046492 46 H 4.221844 4.646605 5.538222 2.604087 5.144198 47 H 3.518548 4.379305 6.626877 3.933270 5.938441 48 H 4.646068 3.475186 4.927560 3.337889 5.216113 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428683 6.389683 0.000000 9 N 9.081747 11.159626 7.616890 0.000000 10 C 1.321598 1.358164 5.709051 9.847551 0.000000 11 C 2.203397 1.322046 5.621577 11.239031 2.086615 12 C 2.430501 3.595007 3.343636 9.958971 3.466766 13 C 3.268433 4.342378 2.936233 9.932567 4.233658 14 C 4.599307 5.839094 2.466974 10.019208 5.691046 15 C 5.704437 6.833322 3.156327 10.327280 6.707234 16 C 4.710482 6.397721 1.304289 8.879951 5.968041 17 C 5.996147 8.001303 2.305012 7.760184 7.316614 18 C 5.206881 7.320629 1.376171 6.856120 6.511092 19 C 8.152270 10.289636 6.471215 1.163350 9.004968 20 C 5.574367 7.804125 2.454857 5.389467 6.796848 21 C 6.461365 8.718346 3.724409 4.831537 7.647346 22 C 7.174233 9.428694 4.867729 3.509043 8.249723 23 C 7.105870 9.309520 5.075062 2.592283 8.080160 24 C 6.307381 8.456561 4.238823 3.509302 7.275995 25 C 5.491250 7.665147 2.858262 4.832204 6.594103 26 C 3.957184 4.230312 4.394356 11.253173 4.541229 27 C 4.285923 4.257656 5.157056 11.402374 4.592350 28 C 5.350032 4.781150 6.511978 12.711332 5.402319 29 C 6.050675 5.253970 7.185976 13.809654 6.094388 30 C 5.822846 5.227415 6.663072 13.695302 6.055154 31 C 4.845993 4.735313 5.331352 12.482859 5.328963 32 H 2.100625 2.150666 6.334737 9.547828 1.081667 33 H 3.230928 2.150416 6.103824 12.181896 3.146738 34 H 3.243113 4.991775 1.871849 8.084176 4.357734 35 H 5.084458 6.085142 3.317764 10.924886 6.118961 36 H 6.860076 8.892978 3.349006 7.722099 8.169895 37 H 6.823489 9.041537 4.066002 5.637485 8.039289 38 H 7.994580 10.235007 5.828120 3.490093 9.041241 39 H 6.579985 8.606327 4.881070 3.490951 7.420882 40 H 5.109766 7.162032 2.511454 5.648263 6.180105 41 H 4.072191 4.329051 4.902322 10.586740 4.387540 42 H 6.987819 5.959498 8.262293 14.807527 6.901813 43 H 6.627961 5.917294 7.425743 14.614051 6.839230 44 H 3.262678 3.967535 4.052632 10.891574 4.125049 45 H 2.527356 4.201094 2.745522 9.134501 3.762619 46 H 5.591150 6.853133 2.959125 9.580185 6.575817 47 H 6.617722 7.836890 3.472847 10.541526 7.685005 48 H 6.028959 6.810029 4.157514 11.270935 6.880145 11 12 13 14 15 11 C 0.000000 12 C 2.515770 0.000000 13 C 3.324621 1.554222 0.000000 14 C 4.741730 2.544915 1.562861 0.000000 15 C 5.811140 3.913760 2.553552 1.532996 0.000000 16 C 5.413852 2.953154 2.505731 1.501884 2.481028 17 C 7.162725 4.732635 4.781302 3.914689 4.691839 18 C 6.619506 4.331706 4.226563 3.661955 4.345263 19 C 10.280824 8.883318 8.850639 8.888964 9.227985 20 C 7.321063 5.299352 5.225551 4.916097 5.463663 21 C 8.295329 6.323314 6.462100 6.129647 6.763729 22 C 9.166614 7.399334 7.522792 7.323875 7.871943 23 C 9.169384 7.597788 7.555068 7.514599 7.902857 24 C 8.297986 6.772615 6.532884 6.569563 6.831067 25 C 7.331699 5.582485 5.284252 5.209775 5.523469 26 C 3.187089 2.502825 1.520208 2.534756 3.001390 27 C 3.557525 3.558764 2.529382 3.631771 3.688129 28 C 4.185426 4.691577 3.804258 4.784193 4.697680 29 C 4.494122 5.048806 4.347020 5.135729 5.138166 30 C 4.200499 4.366724 3.844402 4.425718 4.666245 31 C 3.551861 3.092123 2.557076 3.118733 3.625089 32 H 3.131246 4.454038 5.157537 6.595832 7.552594 33 H 1.080664 2.847596 3.526535 4.801368 5.821345 34 H 4.364761 2.663513 1.921355 2.472136 3.048941 35 H 4.863020 2.745062 2.170144 1.093044 2.158205 36 H 8.081079 5.685931 5.840123 4.953268 5.697656 37 H 8.534801 6.468555 6.753655 6.299216 7.052478 38 H 9.998030 8.253994 8.482707 8.257837 8.857734 39 H 8.554708 7.242256 6.880387 7.045076 7.164531 40 H 6.798232 5.117236 4.578746 4.582195 4.735970 41 H 3.863785 3.802595 2.722958 3.875165 3.838180 42 H 5.318125 6.093952 5.431341 6.189488 6.109500 43 H 4.863866 5.049451 4.694523 5.099557 5.379638 44 H 2.727859 1.090508 2.193505 2.811134 4.225805 45 H 3.309892 1.091115 2.181703 2.753217 4.188193 46 H 5.988429 4.210902 2.772399 2.166508 1.092399 47 H 6.772871 4.711506 3.507575 2.172276 1.092945 48 H 5.768977 4.233586 2.815854 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726415 6.610153 5.692775 0.000000 20 C 3.590448 2.535614 1.466761 4.226117 0.000000 21 C 4.716928 3.032161 2.500745 3.716796 1.403202 22 C 5.971899 4.410160 3.771767 2.451249 2.424116 23 C 6.314501 5.205639 4.263852 1.428932 2.797185 24 C 5.532192 4.942877 3.760028 2.451194 2.424733 25 C 4.148585 3.760436 2.481918 3.717146 1.402993 26 C 3.850544 6.217395 5.715597 10.202032 6.705088 27 C 4.868775 7.214293 6.515894 10.419008 7.308430 28 C 6.129092 8.515550 7.875195 11.751058 8.693012 29 C 6.577132 8.977060 8.523961 12.809242 9.494924 30 C 5.864791 8.201905 7.933822 12.641620 9.044844 31 C 4.514012 6.830175 6.574583 11.406407 7.713088 32 H 6.758724 7.926891 7.031324 8.800990 7.105745 33 H 5.676862 7.564041 7.156356 11.193159 8.008737 34 H 2.412581 4.131548 3.108343 7.020822 3.706415 35 H 2.121051 4.272452 4.332268 9.781110 5.694181 36 H 3.491443 1.081058 2.215522 6.611643 2.942263 37 H 4.824476 2.746884 2.727972 4.584403 2.163214 38 H 6.862375 5.077628 4.648240 2.673125 3.409001 39 H 6.175216 5.882381 4.631248 2.673439 3.409764 40 H 3.766964 4.026878 2.681386 4.593311 2.152999 41 H 4.889194 7.110243 6.236239 9.646785 6.839687 42 H 7.644925 10.048578 9.603925 13.824362 10.567539 43 H 6.510090 8.765729 8.639057 13.542077 9.826073 44 H 3.359274 5.080055 4.953181 9.799770 6.063415 45 H 2.559117 3.872547 3.486213 8.044698 4.415632 46 H 2.756283 4.797754 4.168789 8.517899 5.050188 47 H 2.702931 4.532668 4.420976 9.432965 5.596819 48 H 3.435155 5.726840 5.396878 10.189243 6.502771 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411227 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967972 8.999638 8.949173 7.849391 6.649534 27 C 8.626944 9.520542 9.268554 8.057358 6.989110 28 C 10.013241 10.904844 10.627425 9.395441 8.354291 29 C 10.780183 11.772922 11.622210 10.444006 9.319463 30 C 10.267457 11.363559 11.376841 10.291311 9.073644 31 C 8.911894 10.034648 10.110748 9.076582 7.823974 32 H 7.865408 8.297450 8.021015 7.270872 6.783121 33 H 9.012756 9.970618 10.030406 9.139878 8.091190 34 H 5.029800 5.920523 5.767947 4.661180 3.470793 35 H 6.797957 8.064101 8.383657 7.524503 6.151329 36 H 2.940045 4.261537 5.278859 5.290428 4.290535 37 H 1.085433 2.135516 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144950 1.084695 41 H 8.174250 8.951517 8.567816 7.305560 6.341038 42 H 11.858749 12.839026 12.658810 11.460794 10.359806 43 H 11.003313 12.152295 12.248383 11.207903 9.956666 44 H 7.008981 8.164320 8.484999 7.726787 6.498044 45 H 5.334377 6.431911 6.740070 6.042512 4.861868 46 H 6.414691 7.393623 7.255636 6.089187 4.861865 47 H 6.811105 7.960424 8.092332 7.110061 5.798241 48 H 7.818067 8.910431 8.888888 7.764417 6.488259 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507278 5.412196 6.187508 6.972809 7.047342 33 H 3.029412 3.508801 3.876250 3.858908 3.416969 34 H 3.192587 3.612351 4.998959 5.878808 5.632095 35 H 2.761867 4.048082 5.009125 5.062323 4.101982 36 H 7.271813 8.289961 9.586954 10.019028 9.199573 37 H 8.272356 9.073375 10.446760 11.099623 10.461938 38 H 9.975255 10.539583 11.924874 12.764233 12.310575 39 H 8.075259 8.096827 9.378980 10.520025 10.510160 40 H 5.840301 6.067387 7.410411 8.422135 8.265140 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383488 2.165420 1.084906 44 H 2.739429 3.977595 4.907963 4.960369 4.030943 45 H 3.453173 4.465097 5.683943 6.108618 5.413808 46 H 3.330035 3.685495 4.786083 5.491237 5.257726 47 H 4.009206 4.748958 5.679613 6.002466 5.433545 48 H 2.665092 3.207628 3.966944 4.283534 3.885936 31 32 33 34 35 31 C 0.000000 32 H 6.363711 0.000000 33 H 2.966033 4.162851 0.000000 34 H 4.428285 4.985633 4.936317 0.000000 35 H 2.822194 7.099960 4.713780 3.478327 0.000000 36 H 7.829353 8.731990 8.488219 5.171439 5.219358 37 H 9.082485 8.325769 9.186844 5.558679 6.815440 38 H 10.966872 9.046343 10.806819 6.942781 8.936764 39 H 9.374292 7.324001 9.421179 4.961540 8.060670 40 H 7.073779 6.435830 7.515844 2.703056 5.604245 41 H 3.371248 5.057589 4.094079 3.176231 4.531429 42 H 3.392062 7.729902 4.620958 6.934223 6.071509 43 H 2.137773 7.851785 3.940323 6.552803 4.572821 44 H 2.797356 5.163323 2.684245 3.641854 2.564910 45 H 4.096417 4.613598 3.793023 2.552826 3.055640 46 H 4.260106 7.310224 6.158669 2.615571 3.063796 47 H 4.433334 8.529889 6.745868 3.862378 2.517328 48 H 3.079621 7.764990 5.621536 3.717256 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324853 0.000000 38 H 4.726965 2.462525 0.000000 39 H 6.304204 4.963924 4.307898 0.000000 40 H 4.757355 4.302272 4.962781 2.477742 0.000000 41 H 8.185448 8.731989 9.991572 7.243215 5.377451 42 H 11.087161 12.184146 13.834820 11.494580 9.442853 43 H 9.714935 11.114593 13.068607 11.478525 9.188242 44 H 5.965963 7.011572 8.965277 8.253417 6.074699 45 H 4.771304 5.428310 7.243961 6.627399 4.575233 46 H 5.813992 6.860848 8.424719 6.308640 3.967730 47 H 5.432693 7.011846 8.900472 7.515344 5.116994 48 H 6.732079 8.111634 9.907422 8.018031 5.634595 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465625 5.956984 4.509840 0.000000 45 H 4.539657 7.164245 6.067672 1.773165 0.000000 46 H 3.523845 6.455151 6.092756 4.758791 4.400553 47 H 4.916981 6.925711 6.014404 4.911374 4.844927 48 H 3.563089 5.188417 4.586176 4.420197 4.745672 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327058 0.0737500 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8659672687 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8115608001 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= 0.000001 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 3.66D-15 for 3320. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 1327 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3320. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1394 610. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 A.U. after 2 cycles NFock= 2 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 -0.000000170 -0.000003023 -0.000001873 2 9 -0.000000464 -0.000001594 -0.000001003 3 9 0.000002116 0.000002623 0.000001292 4 8 0.000000643 0.000000776 0.000000358 5 7 -0.000002089 0.000000797 0.000000702 6 7 -0.000002166 0.000001381 0.000001469 7 7 -0.000002970 0.000002171 0.000001886 8 7 0.000000547 -0.000000921 -0.000000647 9 7 0.000000188 0.000001946 0.000001292 10 6 -0.000002697 0.000002272 0.000001895 11 6 -0.000002273 0.000001145 0.000001083 12 6 -0.000001467 -0.000000354 0.000000041 13 6 0.000000112 -0.000000191 -0.000000092 14 6 0.000000765 -0.000001294 -0.000000969 15 6 0.000002275 -0.000001173 -0.000001162 16 6 0.000000211 -0.000001568 -0.000001168 17 6 -0.000000333 -0.000002553 -0.000001607 18 6 -0.000000042 -0.000001417 -0.000000721 19 6 -0.000000082 0.000001502 0.000000699 20 6 0.000000006 -0.000000646 -0.000000482 21 6 -0.000000665 -0.000001101 -0.000000511 22 6 -0.000000631 -0.000000408 -0.000000149 23 6 0.000000148 0.000000667 0.000000482 24 6 0.000000812 0.000001087 0.000000653 25 6 0.000000798 0.000000413 0.000000145 26 6 0.000000621 0.000000141 -0.000000035 27 6 0.000001157 0.000001246 0.000000612 28 6 0.000001475 0.000001565 0.000000779 29 6 0.000001148 0.000000848 0.000000324 30 6 0.000000425 -0.000000207 -0.000000211 31 6 0.000000028 -0.000000484 -0.000000300 32 1 -0.000003014 0.000003043 0.000002486 33 1 -0.000002270 0.000000676 0.000000890 34 1 0.000000527 0.000000490 0.000000141 35 1 0.000000367 -0.000001990 -0.000001317 36 1 -0.000000704 -0.000003136 -0.000001895 37 1 -0.000001300 -0.000001896 -0.000000965 38 1 -0.000001242 -0.000000682 -0.000000239 39 1 0.000001366 0.000001953 0.000000977 40 1 0.000001341 0.000000710 0.000000198 41 1 0.000001447 0.000001847 0.000000915 42 1 0.000001365 0.000001145 0.000000473 43 1 0.000000150 -0.000000810 -0.000000552 44 1 -0.000001823 -0.000001032 -0.000000282 45 1 -0.000001695 -0.000000652 -0.000000075 46 1 0.000002726 -0.000000433 -0.000000753 47 1 0.000002736 -0.000001919 -0.000001712 48 1 0.000002596 -0.000000957 -0.000001072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003136 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000188 RMS 0.000000036 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 Trust test= 0.00D+00 RLast= 9.14D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-1.61508053D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.39759548D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001065 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 -0.00000 0.00000 -0.00000 -0.00000 3.27922 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R4 2.54429 0.00000 0.00000 -0.00000 -0.00000 2.54429 R5 2.65515 -0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.84976 -0.00000 0.00000 -0.00000 -0.00000 1.84976 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54119 -0.00000 0.00000 0.00000 0.00000 2.54119 R9 2.72580 0.00000 0.00000 0.00000 0.00000 2.72580 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49830 -0.00000 0.00000 -0.00000 -0.00000 2.49830 R13 2.46475 0.00000 0.00000 0.00000 0.00000 2.46475 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 -0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70029 -0.00000 0.00000 -0.00000 -0.00000 2.70029 R33 2.65167 0.00000 0.00000 0.00000 0.00000 2.65167 R34 2.65127 0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65140 -0.00000 0.00000 0.00000 0.00000 2.65140 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64971 -0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 -0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 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 1.56443 0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85047 -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 0.000011 0.000004 NO Predicted change in Energy=-3.467743D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995442 7.984299 6.706314 2 9 0 -2.014301 10.796742 2.824214 3 9 0 2.463728 9.476349 0.054271 4 8 0 1.049215 8.394196 4.507366 5 7 0 1.083040 11.160036 5.095509 6 7 0 2.108699 10.875574 5.924546 7 7 0 2.700866 12.490043 4.453922 8 7 0 -0.529431 7.361500 6.476605 9 7 0 3.814985 4.264232 11.912596 10 6 0 3.051107 11.699987 5.501659 11 6 0 1.454072 12.114994 4.224469 12 6 0 -0.144465 10.404110 5.144608 13 6 0 -0.084089 9.167663 4.204842 14 6 0 -1.387653 8.322021 4.372605 15 6 0 -1.376628 7.099757 3.447388 16 6 0 -1.519682 7.874240 5.800091 17 6 0 -2.201416 7.296718 8.061959 18 6 0 -0.888169 7.035721 7.764635 19 6 0 3.016085 4.736455 11.211062 20 6 0 0.111762 6.450624 8.664184 21 6 0 -0.089866 6.417286 10.052424 22 6 0 0.857259 5.852832 10.892011 23 6 0 2.034527 5.316020 10.349381 24 6 0 2.251859 5.351049 8.964602 25 6 0 1.295154 5.914812 8.134205 26 6 0 0.062857 9.644521 2.768859 27 6 0 1.203645 9.323506 2.033385 28 6 0 1.350564 9.800489 0.738766 29 6 0 0.394173 10.599683 0.128426 30 6 0 -0.749347 10.926289 0.851620 31 6 0 -0.894017 10.448224 2.145031 32 1 0 4.024369 11.736131 5.972251 33 1 0 0.792791 12.501740 3.462256 34 1 0 0.850016 7.941966 5.352325 35 1 0 -2.242498 8.956747 4.125405 36 1 0 -2.739549 7.104411 8.979628 37 1 0 -0.985694 6.851836 10.484655 38 1 0 0.697471 5.832383 11.965094 39 1 0 3.163831 4.934671 8.549078 40 1 0 1.454573 5.937074 7.061521 41 1 0 1.972603 8.706125 2.481037 42 1 0 0.543381 10.955655 -0.885230 43 1 0 -1.529824 11.547842 0.425536 44 1 0 -0.974924 11.057092 4.874126 45 1 0 -0.276420 10.078952 6.177755 46 1 0 -0.498371 6.482905 3.651089 47 1 0 -2.273730 6.494761 3.601391 48 1 0 -1.346474 7.412751 2.400485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893176 0.000000 3 F 8.733752 5.428514 0.000000 4 O 4.621973 4.241504 4.796035 0.000000 5 N 5.414241 3.858016 5.491374 2.827883 0.000000 6 N 5.918014 5.159206 6.045164 3.047645 1.349147 7 N 7.604138 5.268398 5.338119 4.416647 2.190415 8 N 2.553793 5.229311 7.394455 2.726992 4.351592 9 N 9.344848 12.619547 13.023514 8.918717 10.074140 10 C 7.198491 5.800252 5.913003 3.990544 2.080815 11 C 6.558991 3.965869 5.037102 3.753435 1.344738 12 C 4.052466 3.005774 5.794388 2.422953 1.442430 13 C 4.016676 2.878498 4.879948 1.405044 2.474880 14 C 2.853986 2.985707 5.900307 2.441658 3.831610 15 C 3.744806 3.802982 5.648873 2.946835 5.025150 16 C 1.735287 4.200180 7.172779 2.922452 4.250535 17 C 1.714940 6.302313 9.520369 4.940262 5.874751 18 C 2.541740 6.310405 8.754518 4.026004 5.293379 19 C 8.184113 11.505264 12.134483 7.885886 9.077392 20 C 3.979966 7.583807 9.424296 4.683527 5.988103 21 C 4.700463 8.667763 10.762981 5.996111 6.959912 22 C 6.075074 9.888249 11.539811 6.874524 7.862367 23 C 6.759604 10.151821 11.112238 6.676462 7.915871 24 C 6.290313 9.249868 9.821252 5.529381 7.076746 25 C 4.973014 7.936104 8.907045 4.400204 6.065562 26 C 5.254815 2.375976 3.627872 2.357673 2.958185 27 C 6.423556 3.626433 2.351183 2.647272 3.572673 28 C 7.602496 4.082148 1.346378 4.033710 4.571778 29 C 7.848461 3.620339 2.355936 4.946551 5.045835 30 C 6.926593 2.346916 3.614131 4.796957 4.628485 31 C 5.593944 1.355652 4.073115 3.684536 3.622258 32 H 7.993300 6.874455 6.524162 4.708074 3.122816 33 H 6.729182 3.345726 4.853801 4.246165 2.133525 34 H 4.077085 4.769214 5.746979 0.978850 3.236700 35 H 2.858964 2.265117 6.244412 3.361210 4.105458 36 H 2.451049 7.214459 10.600103 6.001617 6.793133 37 H 4.426897 8.677712 11.295109 6.499824 7.202995 38 H 6.776659 10.749617 12.580376 7.893309 8.701939 39 H 7.115663 9.692833 9.658091 5.724976 7.417007 40 H 4.911205 7.321491 7.914948 3.567278 5.593082 41 H 6.561666 4.514848 2.592999 2.248545 3.694383 42 H 8.887281 4.508544 2.599758 5.991413 6.008515 43 H 7.368517 2.559790 4.514131 5.766997 5.365268 44 H 4.108705 2.313056 6.128138 3.364916 2.072395 45 H 3.472755 3.844697 6.735621 2.717702 2.046491 46 H 4.221842 4.646607 5.538217 2.604087 5.144197 47 H 3.518542 4.379309 6.626872 3.933269 5.938441 48 H 4.646065 3.475188 4.927556 3.337890 5.216113 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428681 6.389680 0.000000 9 N 9.081740 11.159617 7.616890 0.000000 10 C 1.321598 1.358164 5.709049 9.847542 0.000000 11 C 2.203397 1.322046 5.621575 11.239024 2.086615 12 C 2.430501 3.595007 3.343634 9.958966 3.466766 13 C 3.268435 4.342376 2.936233 9.932567 4.233657 14 C 4.599308 5.839093 2.466974 10.019209 5.691046 15 C 5.704438 6.833319 3.156328 10.327284 6.707233 16 C 4.710483 6.397721 1.304290 8.879952 5.968041 17 C 5.996152 8.001308 2.305012 7.760184 7.316619 18 C 5.206882 7.320630 1.376171 6.856120 6.511093 19 C 8.152263 10.289628 6.471216 1.163350 9.004959 20 C 5.574366 7.804124 2.454857 5.389467 6.796847 21 C 6.461377 8.718359 3.724411 4.831536 7.647359 22 C 7.174242 9.428704 4.867731 3.509043 8.249733 23 C 7.105864 9.309514 5.075063 2.592283 8.080153 24 C 6.307362 8.456540 4.238822 3.509302 7.275973 25 C 5.491231 7.665128 2.858261 4.832204 6.594082 26 C 3.957186 4.230310 4.394357 11.253173 4.541230 27 C 4.285927 4.257655 5.157056 11.402375 4.592352 28 C 5.350037 4.781151 6.511977 12.711333 5.402323 29 C 6.050680 5.253971 7.185976 13.809655 6.094391 30 C 5.822849 5.227416 6.663072 13.695302 6.055156 31 C 4.845995 4.735313 5.331352 12.482859 5.328964 32 H 2.100625 2.150666 6.334735 9.547818 1.081667 33 H 3.230928 2.150416 6.103821 12.181889 3.146738 34 H 3.243112 4.991771 1.871849 8.084178 4.357732 35 H 5.084459 6.085142 3.317764 10.924886 6.118961 36 H 6.860081 8.892984 3.349006 7.722100 8.169902 37 H 6.823513 9.041562 4.066005 5.637484 8.039315 38 H 7.994596 10.235025 5.828121 3.490093 9.041260 39 H 6.579954 8.606293 4.881068 3.490952 7.420847 40 H 5.109733 7.161998 2.511451 5.648263 6.180069 41 H 4.072197 4.329051 4.902321 10.586741 4.387543 42 H 6.987824 5.959500 8.262293 14.807528 6.901816 43 H 6.627964 5.917295 7.425744 14.614051 6.839232 44 H 3.262677 3.967537 4.052629 10.891567 4.125050 45 H 2.527353 4.201094 2.745518 9.134493 3.762618 46 H 5.591151 6.853129 2.959127 9.580190 6.575815 47 H 6.617723 7.836888 3.472848 10.541529 7.685004 48 H 6.028961 6.810027 4.157516 11.270940 6.880145 11 12 13 14 15 11 C 0.000000 12 C 2.515770 0.000000 13 C 3.324618 1.554222 0.000000 14 C 4.741728 2.544916 1.562860 0.000000 15 C 5.811137 3.913761 2.553552 1.532997 0.000000 16 C 5.413852 2.953154 2.505731 1.501884 2.481028 17 C 7.162730 4.732639 4.781303 3.914689 4.691837 18 C 6.619507 4.331706 4.226565 3.661955 4.345263 19 C 10.280817 8.883314 8.850639 8.888965 9.227988 20 C 7.321062 5.299351 5.225551 4.916097 5.463665 21 C 8.295340 6.323322 6.462107 6.129650 6.763728 22 C 9.166623 7.399340 7.522797 7.323877 7.871943 23 C 9.169379 7.597784 7.555068 7.514600 7.902860 24 C 8.297968 6.772603 6.532879 6.569563 6.831072 25 C 7.331681 5.582472 5.284246 5.209774 5.523474 26 C 3.187086 2.502826 1.520208 2.534756 3.001390 27 C 3.557522 3.558765 2.529382 3.631770 3.688126 28 C 4.185424 4.691579 3.804258 4.784192 4.697676 29 C 4.494121 5.048808 4.347020 5.135728 5.138164 30 C 4.200498 4.366726 3.844402 4.425718 4.666244 31 C 3.551860 3.092124 2.557076 3.118734 3.625090 32 H 3.131246 4.454038 5.157538 6.595832 7.552593 33 H 1.080664 2.847596 3.526531 4.801366 5.821341 34 H 4.364757 2.663511 1.921354 2.472135 3.048941 35 H 4.863020 2.745064 2.170144 1.093044 2.158205 36 H 8.081086 5.685935 5.840125 4.953267 5.697654 37 H 8.534824 6.468572 6.753666 6.299220 7.052476 38 H 9.998046 8.254004 8.482715 8.257840 8.857733 39 H 8.554680 7.242237 6.880377 7.045074 7.164538 40 H 6.798202 5.117215 4.578734 4.582193 4.735978 41 H 3.863782 3.802596 2.722958 3.875163 3.838176 42 H 5.318125 6.093954 5.431341 6.189487 6.109498 43 H 4.863866 5.049453 4.694524 5.099558 5.379639 44 H 2.727862 1.090508 2.193506 2.811135 4.225807 45 H 3.309893 1.091115 2.181702 2.753218 4.188193 46 H 5.988424 4.210902 2.772399 2.166508 1.092399 47 H 6.772869 4.711506 3.507575 2.172276 1.092945 48 H 5.768974 4.233587 2.815854 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726415 6.610153 5.692775 0.000000 20 C 3.590448 2.535615 1.466761 4.226117 0.000000 21 C 4.716929 3.032160 2.500745 3.716796 1.403202 22 C 5.971900 4.410159 3.771767 2.451249 2.424116 23 C 6.314502 5.205639 4.263852 1.428932 2.797185 24 C 5.532192 4.942879 3.760028 2.451194 2.424733 25 C 4.148585 3.760438 2.481919 3.717146 1.402993 26 C 3.850544 6.217396 5.715598 10.202033 6.705089 27 C 4.868774 7.214293 6.515894 10.419009 7.308430 28 C 6.129091 8.515550 7.875196 11.751059 8.693013 29 C 6.577132 8.977060 8.523961 12.809243 9.494925 30 C 5.864791 8.201907 7.933824 12.641620 9.044845 31 C 4.514013 6.830177 6.574584 11.406407 7.713089 32 H 6.758724 7.926896 7.031325 8.800980 7.105743 33 H 5.676861 7.564046 7.156357 11.193153 8.008736 34 H 2.412581 4.131549 3.108345 7.020824 3.706417 35 H 2.121051 4.272452 4.332268 9.781110 5.694182 36 H 3.491442 1.081058 2.215522 6.611645 2.942264 37 H 4.824479 2.746881 2.727973 4.584402 2.163214 38 H 6.862376 5.077626 4.648240 2.673125 3.409001 39 H 6.175216 5.882383 4.631249 2.673439 3.409764 40 H 3.766963 4.026881 2.681387 4.593310 2.152999 41 H 4.889193 7.110243 6.236238 9.646786 6.839687 42 H 7.644924 10.048578 9.603925 13.824363 10.567540 43 H 6.510092 8.765731 8.639058 13.542077 9.826075 44 H 3.359273 5.080056 4.953180 9.799764 6.063412 45 H 2.559118 3.872552 3.486213 8.044691 4.415629 46 H 2.756283 4.797752 4.168789 8.517904 5.050190 47 H 2.702931 4.532663 4.420975 9.432968 5.596819 48 H 3.435155 5.726838 5.396878 10.189247 6.502773 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411227 1.403059 0.000000 24 C 2.793545 2.431378 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967979 8.999644 8.949174 7.849386 6.649529 27 C 8.626950 9.520548 9.268555 8.057353 6.989105 28 C 10.013248 10.904849 10.627426 9.395436 8.354285 29 C 10.780189 11.772927 11.622211 10.444001 9.319458 30 C 10.267463 11.363565 11.376842 10.291307 9.073639 31 C 8.911901 10.034653 10.110749 9.076578 7.823970 32 H 7.865422 8.297460 8.021008 7.270848 6.783098 33 H 9.012767 9.970626 10.030402 9.139861 8.091174 34 H 5.029807 5.920529 5.767949 4.661176 3.470787 35 H 6.797959 8.064103 8.383658 7.524502 6.151328 36 H 2.940043 4.261536 5.278861 5.290431 4.290539 37 H 1.085433 2.135515 3.390983 3.878746 3.406596 38 H 2.149492 1.085107 2.159833 3.413320 3.878109 39 H 3.878755 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144949 1.084695 41 H 8.174256 8.951523 8.567817 7.305555 6.341031 42 H 11.858755 12.839032 12.658811 11.460789 10.359801 43 H 11.003320 12.152301 12.248384 11.207900 9.956662 44 H 7.008986 8.164322 8.484994 7.726774 6.498032 45 H 5.334385 6.431915 6.740064 6.042497 4.861852 46 H 6.414692 7.393624 7.255640 6.089194 4.861871 47 H 6.811101 7.960422 8.092335 7.110068 5.798249 48 H 7.818067 8.910432 8.888892 7.764422 6.488264 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507280 5.412200 6.187512 6.972813 7.047345 33 H 3.029406 3.508795 3.876245 3.858905 3.416966 34 H 3.192586 3.612349 4.998958 5.878807 5.632094 35 H 2.761867 4.048081 5.009124 5.062323 4.101982 36 H 7.271815 8.289962 9.586954 10.019028 9.199574 37 H 8.272367 9.073386 10.446771 11.099634 10.461949 38 H 9.975263 10.539592 11.924883 12.764241 12.310583 39 H 8.075250 8.096818 9.378971 10.520016 10.510152 40 H 5.840290 6.067375 7.410399 8.422124 8.265131 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383489 2.165421 1.084906 44 H 2.739432 3.977598 4.907968 4.960375 4.030948 45 H 3.453173 4.465097 5.683944 6.108620 5.413811 46 H 3.330034 3.685491 4.786079 5.491234 5.257725 47 H 4.009206 4.748955 5.679610 6.002464 5.433545 48 H 2.665091 3.207625 3.966941 4.283532 3.885935 31 32 33 34 35 31 C 0.000000 32 H 6.363712 0.000000 33 H 2.966029 4.162851 0.000000 34 H 4.428285 4.985631 4.936311 0.000000 35 H 2.822195 7.099960 4.713779 3.478326 0.000000 36 H 7.829355 8.731996 8.488226 5.171441 5.219358 37 H 9.082496 8.325795 9.186866 5.558690 6.815444 38 H 10.966880 9.046363 10.806834 6.942790 8.936767 39 H 9.374284 7.323962 9.421152 4.961532 8.060668 40 H 7.073770 6.435792 7.515816 2.703042 5.604243 41 H 3.371248 5.057594 4.094073 3.176229 4.531427 42 H 3.392062 7.729907 4.620955 6.934222 6.071508 43 H 2.137773 7.851787 3.940321 6.552803 4.572822 44 H 2.797360 5.163323 2.684250 3.641852 2.564912 45 H 4.096419 4.613595 3.793025 2.552822 3.055642 46 H 4.260106 7.310223 6.158663 2.615570 3.063796 47 H 4.433335 8.529888 6.745865 3.862377 2.517328 48 H 3.079622 7.764991 5.621532 3.717256 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324846 0.000000 38 H 4.726962 2.462525 0.000000 39 H 6.304209 4.963924 4.307898 0.000000 40 H 4.757360 4.302272 4.962781 2.477741 0.000000 41 H 8.185448 8.731999 9.991581 7.243204 5.377437 42 H 11.087161 12.184157 13.834829 11.494571 9.442842 43 H 9.714937 11.114604 13.068615 11.478517 9.188233 44 H 5.965965 7.011585 8.965284 8.253399 6.074680 45 H 4.771310 5.428327 7.243971 6.627377 4.575208 46 H 5.813990 6.860847 8.424719 6.308649 3.967741 47 H 5.432688 7.011838 8.900467 7.515355 5.117007 48 H 6.732076 8.111633 9.907422 8.018038 5.634602 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465627 5.956989 4.509845 0.000000 45 H 4.539656 7.164247 6.067675 1.773165 0.000000 46 H 3.523839 6.455148 6.092756 4.758792 4.400551 47 H 4.916977 6.925709 6.014405 4.911375 4.844927 48 H 3.563085 5.188415 4.586177 4.420200 4.745672 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327058 0.0737501 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8659335404 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8115270764 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.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 2918. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 3194 2700. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1476. Iteration 1 A^-1*A deviation from orthogonality is 3.39D-15 for 2836 2429. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000269 -0.000003015 -0.000001865 2 9 -0.000000510 -0.000001602 -0.000000860 3 9 0.000002156 0.000002624 0.000001270 4 8 0.000000651 0.000000710 0.000000334 5 7 -0.000002128 0.000000617 0.000000917 6 7 -0.000002256 0.000001492 0.000001090 7 7 -0.000002573 0.000002117 0.000001829 8 7 0.000000270 -0.000000807 -0.000000708 9 7 0.000000042 0.000002013 0.000001149 10 6 -0.000002756 0.000002372 0.000002085 11 6 -0.000002506 0.000001069 0.000001309 12 6 -0.000001383 -0.000000417 -0.000000022 13 6 0.000000102 -0.000000053 -0.000000192 14 6 0.000000767 -0.000001292 -0.000000942 15 6 0.000002307 -0.000001097 -0.000001092 16 6 0.000000574 -0.000001777 -0.000000999 17 6 -0.000000436 -0.000002525 -0.000001525 18 6 0.000000095 -0.000001363 -0.000001069 19 6 0.000000336 0.000001285 0.000001092 20 6 0.000000057 -0.000000698 -0.000000392 21 6 -0.000000740 -0.000001015 -0.000000605 22 6 -0.000000682 -0.000000365 -0.000000103 23 6 -0.000000007 0.000000735 0.000000390 24 6 0.000000771 0.000001109 0.000000441 25 6 0.000000751 0.000000409 0.000000095 26 6 0.000000371 0.000000207 0.000000104 27 6 0.000001212 0.000001263 0.000000572 28 6 0.000001366 0.000001629 0.000000734 29 6 0.000001098 0.000000873 0.000000366 30 6 0.000000527 -0.000000256 -0.000000232 31 6 0.000000241 -0.000000568 -0.000000430 32 1 -0.000002986 0.000003078 0.000002476 33 1 -0.000002345 0.000000742 0.000000788 34 1 0.000000607 0.000000376 0.000000300 35 1 0.000000336 -0.000001971 -0.000001337 36 1 -0.000000690 -0.000003150 -0.000001849 37 1 -0.000001293 -0.000001875 -0.000000965 38 1 -0.000001223 -0.000000679 -0.000000182 39 1 0.000001386 0.000001911 0.000000992 40 1 0.000001316 0.000000701 0.000000235 41 1 0.000001471 0.000001833 0.000000919 42 1 0.000001359 0.000001136 0.000000507 43 1 0.000000161 -0.000000828 -0.000000542 44 1 -0.000001839 -0.000000995 -0.000000377 45 1 -0.000001713 -0.000000598 -0.000000124 46 1 0.000002692 -0.000000429 -0.000000768 47 1 0.000002714 -0.000001956 -0.000001730 48 1 0.000002597 -0.000000968 -0.000001085 ------------------------------------------------------------------- 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 0.000000232 RMS 0.000000046 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= 5.00D-11 DEPred=-3.47D-12 R=-1.44D+01 Trust test=-1.44D+01 RLast= 3.27D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-2.19019532D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.39759533D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001058 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 0.00000 0.00000 0.00000 0.00000 3.27922 R2 3.24077 -0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56181 0.00000 0.00000 -0.00000 -0.00000 2.56181 R4 2.54429 0.00000 0.00000 0.00000 0.00000 2.54429 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.84976 0.00000 0.00000 0.00000 0.00000 1.84976 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54119 -0.00000 0.00000 -0.00000 -0.00000 2.54119 R9 2.72580 -0.00000 0.00000 -0.00000 -0.00000 2.72580 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49830 0.00000 0.00000 0.00000 0.00000 2.49830 R13 2.46475 -0.00000 0.00000 -0.00000 -0.00000 2.46475 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70029 0.00000 0.00000 0.00000 0.00000 2.70029 R33 2.65167 -0.00000 0.00000 -0.00000 -0.00000 2.65167 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65140 0.00000 0.00000 -0.00000 -0.00000 2.65140 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64971 0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 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 1.56443 -0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85047 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.03241 D103 0.00100 -0.00000 0.00000 -0.00000 -0.00000 0.00100 D104 3.13693 -0.00000 0.00000 -0.00000 -0.00000 3.13693 D105 -0.02773 -0.00000 0.00000 -0.00000 -0.00000 -0.02773 D106 3.10241 -0.00000 0.00000 -0.00000 -0.00000 3.10241 D107 -3.13141 0.00000 0.00000 0.00000 0.00000 -3.13141 D108 -0.00128 0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.13922 -0.00000 0.00000 -0.00000 -0.00000 3.13922 D110 0.00005 -0.00000 0.00000 0.00000 0.00000 0.00005 D111 0.00334 -0.00000 0.00000 -0.00000 -0.00000 0.00334 D112 -3.13584 0.00000 0.00000 0.00000 0.00000 -3.13584 D113 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D114 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D115 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 D116 3.14016 -0.00000 0.00000 0.00000 0.00000 3.14016 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D120 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13079 -0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-4.002866D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995441 7.984301 6.706315 2 9 0 -2.014303 10.796735 2.824211 3 9 0 2.463736 9.476358 0.054277 4 8 0 1.049215 8.394196 4.507368 5 7 0 1.083035 11.160037 5.095511 6 7 0 2.108695 10.875575 5.924547 7 7 0 2.700860 12.490049 4.453928 8 7 0 -0.529431 7.361497 6.476604 9 7 0 3.814985 4.264227 11.912592 10 6 0 3.051101 11.699991 5.501663 11 6 0 1.454066 12.114998 4.224474 12 6 0 -0.144469 10.404109 5.144606 13 6 0 -0.084089 9.167661 4.204842 14 6 0 -1.387653 8.322019 4.372604 15 6 0 -1.376626 7.099755 3.447387 16 6 0 -1.519682 7.874238 5.800090 17 6 0 -2.201415 7.296722 8.061960 18 6 0 -0.888168 7.035721 7.764634 19 6 0 3.016086 4.736451 11.211059 20 6 0 0.111762 6.450624 8.664182 21 6 0 -0.089856 6.417304 10.052425 22 6 0 0.857269 5.852848 10.892012 23 6 0 2.034527 5.316018 10.349379 24 6 0 2.251850 5.351030 8.964598 25 6 0 1.295146 5.914794 8.134202 26 6 0 0.062858 9.644520 2.768859 27 6 0 1.203649 9.323509 2.033387 28 6 0 1.350570 9.800493 0.738769 29 6 0 0.394177 10.599685 0.128427 30 6 0 -0.749345 10.926287 0.851620 31 6 0 -0.894016 10.448220 2.145030 32 1 0 4.024363 11.736135 5.972255 33 1 0 0.792784 12.501746 3.462262 34 1 0 0.850016 7.941965 5.352327 35 1 0 -2.242498 8.956744 4.125403 36 1 0 -2.739546 7.104415 8.979630 37 1 0 -0.985676 6.851868 10.484657 38 1 0 0.697488 5.832412 11.965096 39 1 0 3.163815 4.934638 8.549072 40 1 0 1.454558 5.937043 7.061516 41 1 0 1.972608 8.706130 2.481041 42 1 0 0.543386 10.955658 -0.885228 43 1 0 -1.529823 11.547838 0.425535 44 1 0 -0.974927 11.057090 4.874119 45 1 0 -0.276428 10.078953 6.177753 46 1 0 -0.498370 6.482903 3.651089 47 1 0 -2.273728 6.494758 3.601388 48 1 0 -1.346472 7.412749 2.400484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893174 0.000000 3 F 8.733754 5.428514 0.000000 4 O 4.621972 4.241504 4.796036 0.000000 5 N 5.414236 3.858017 5.491371 2.827885 0.000000 6 N 5.918009 5.159206 6.045158 3.047644 1.349147 7 N 7.604134 5.268401 5.338116 4.416650 2.190415 8 N 2.553793 5.229309 7.394455 2.726991 4.351593 9 N 9.344848 12.619546 13.023511 8.918715 10.074142 10 C 7.198486 5.800253 5.912999 3.990545 2.080816 11 C 6.558987 3.965872 5.037102 3.753439 1.344738 12 C 4.052462 3.005772 5.794386 2.422954 1.442429 13 C 4.016675 2.878497 4.879949 1.405044 2.474880 14 C 2.853987 2.985705 5.900309 2.441659 3.831610 15 C 3.744809 3.802978 5.648878 2.946836 5.025150 16 C 1.735287 4.200178 7.172781 2.922451 4.250534 17 C 1.714940 6.302311 9.520370 4.940260 5.874745 18 C 2.541740 6.310403 8.754518 4.026002 5.293377 19 C 8.184113 11.505263 12.134480 7.885884 9.077394 20 C 3.979965 7.583806 9.424295 4.683524 5.988101 21 C 4.700463 8.667756 10.762974 5.996102 6.959898 22 C 6.075074 9.888243 11.539803 6.874516 7.862356 23 C 6.759603 10.151820 11.112236 6.676460 7.915872 24 C 6.290312 9.249871 9.821255 5.529384 7.076760 25 C 4.973013 7.936108 8.907050 4.400209 6.065576 26 C 5.254814 2.375976 3.627872 2.357673 2.958185 27 C 6.423557 3.626432 2.351183 2.647272 3.572672 28 C 7.602497 4.082148 1.346378 4.033711 4.571776 29 C 7.848461 3.620339 2.355936 4.946552 5.045834 30 C 6.926592 2.346916 3.614131 4.796957 4.628484 31 C 5.593943 1.355652 4.073115 3.684536 3.622258 32 H 7.993294 6.874456 6.524156 4.708074 3.122817 33 H 6.729178 3.345730 4.853804 4.246171 2.133525 34 H 4.077084 4.769214 5.746981 0.978850 3.236701 35 H 2.858964 2.265114 6.244414 3.361210 4.105457 36 H 2.451050 7.214457 10.600104 6.001615 6.793127 37 H 4.426898 8.677700 11.295098 6.499811 7.202970 38 H 6.776660 10.749609 12.580365 7.893298 8.701921 39 H 7.115661 9.692839 9.658099 5.724985 7.417030 40 H 4.911203 7.321499 7.914960 3.567292 5.593109 41 H 6.561668 4.514848 2.592999 2.248546 3.694381 42 H 8.887282 4.508544 2.599758 5.991414 6.008513 43 H 7.368516 2.559790 4.514131 5.766997 5.365268 44 H 4.108704 2.313052 6.128132 3.364916 2.072394 45 H 3.472748 3.844693 6.735620 2.717706 2.046492 46 H 4.221844 4.646604 5.538222 2.604088 5.144198 47 H 3.518547 4.379305 6.626878 3.933270 5.938441 48 H 4.646068 3.475185 4.927561 3.337890 5.216113 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428681 6.389682 0.000000 9 N 9.081742 11.159619 7.616890 0.000000 10 C 1.321598 1.358164 5.709049 9.847544 0.000000 11 C 2.203397 1.322046 5.621576 11.239026 2.086615 12 C 2.430501 3.595007 3.343636 9.958969 3.466766 13 C 3.268433 4.342377 2.936232 9.932566 4.233657 14 C 4.599306 5.839094 2.466974 10.019208 5.691046 15 C 5.704437 6.833321 3.156327 10.327281 6.707234 16 C 4.710481 6.397721 1.304289 8.879951 5.968040 17 C 5.996146 8.001302 2.305012 7.760184 7.316613 18 C 5.206878 7.320627 1.376171 6.856120 6.511090 19 C 8.152264 10.289629 6.471215 1.163350 9.004961 20 C 5.574364 7.804122 2.454857 5.389467 6.796844 21 C 6.461361 8.718342 3.724409 4.831537 7.647341 22 C 7.174229 9.428689 4.867729 3.509044 8.249717 23 C 7.105865 9.309515 5.075062 2.592283 8.080154 24 C 6.307377 8.456556 4.238823 3.509302 7.275990 25 C 5.491246 7.665143 2.858262 4.832204 6.594099 26 C 3.957184 4.230312 4.394356 11.253171 4.541230 27 C 4.285923 4.257655 5.157056 11.402372 4.592350 28 C 5.350032 4.781150 6.511977 12.711330 5.402320 29 C 6.050676 5.253971 7.185976 13.809652 6.094389 30 C 5.822847 5.227417 6.663072 13.695300 6.055155 31 C 4.845993 4.735314 5.331352 12.482858 5.328964 32 H 2.100625 2.150666 6.334735 9.547820 1.081667 33 H 3.230928 2.150416 6.103823 12.181892 3.146738 34 H 3.243111 4.991773 1.871848 8.084175 4.357732 35 H 5.084457 6.085142 3.317763 10.924886 6.118961 36 H 6.860074 8.892977 3.349006 7.722099 8.169894 37 H 6.823486 9.041533 4.066002 5.637485 8.039284 38 H 7.994575 10.235002 5.828119 3.490093 9.041235 39 H 6.579981 8.606322 4.881070 3.490951 7.420877 40 H 5.109764 7.162029 2.511454 5.648263 6.180101 41 H 4.072191 4.329050 4.902321 10.586738 4.387540 42 H 6.987820 5.959499 8.262293 14.807525 6.901814 43 H 6.627962 5.917296 7.425743 14.614050 6.839232 44 H 3.262678 3.967535 4.052632 10.891572 4.125049 45 H 2.527356 4.201094 2.745521 9.134500 3.762620 46 H 5.591150 6.853132 2.959126 9.580187 6.575817 47 H 6.617722 7.836890 3.472848 10.541528 7.685004 48 H 6.028960 6.810029 4.157515 11.270937 6.880145 11 12 13 14 15 11 C 0.000000 12 C 2.515770 0.000000 13 C 3.324621 1.554222 0.000000 14 C 4.741730 2.544915 1.562861 0.000000 15 C 5.811140 3.913760 2.553552 1.532996 0.000000 16 C 5.413852 2.953154 2.505731 1.501884 2.481028 17 C 7.162725 4.732635 4.781302 3.914689 4.691839 18 C 6.619505 4.331706 4.226563 3.661955 4.345263 19 C 10.280819 8.883317 8.850638 8.888964 9.227986 20 C 7.321061 5.299351 5.225550 4.916097 5.463664 21 C 8.295326 6.323313 6.462099 6.129647 6.763729 22 C 9.166611 7.399333 7.522791 7.323875 7.871944 23 C 9.169380 7.597787 7.555067 7.514599 7.902859 24 C 8.297982 6.772614 6.532884 6.569563 6.831068 25 C 7.331696 5.582484 5.284251 5.209775 5.523471 26 C 3.187089 2.502824 1.520208 2.534756 3.001390 27 C 3.557524 3.558764 2.529382 3.631772 3.688129 28 C 4.185425 4.691577 3.804258 4.784194 4.697680 29 C 4.494122 5.048805 4.347020 5.135730 5.138166 30 C 4.200500 4.366723 3.844402 4.425718 4.666244 31 C 3.551862 3.092122 2.557076 3.118733 3.625089 32 H 3.131246 4.454039 5.157537 6.595831 7.552593 33 H 1.080664 2.847596 3.526535 4.801369 5.821346 34 H 4.364760 2.663513 1.921355 2.472137 3.048942 35 H 4.863021 2.745062 2.170144 1.093044 2.158205 36 H 8.081079 5.685931 5.840123 4.953268 5.697656 37 H 8.534798 6.468554 6.753654 6.299215 7.052479 38 H 9.998026 8.253992 8.482705 8.257837 8.857735 39 H 8.554705 7.242255 6.880386 7.045076 7.164533 40 H 6.798230 5.117236 4.578746 4.582195 4.735971 41 H 3.863784 3.802594 2.722958 3.875165 3.838181 42 H 5.318126 6.093951 5.431341 6.189488 6.109500 43 H 4.863867 5.049451 4.694523 5.099557 5.379638 44 H 2.727859 1.090508 2.193505 2.811134 4.225805 45 H 3.309892 1.091115 2.181703 2.753216 4.188193 46 H 5.988428 4.210902 2.772399 2.166508 1.092399 47 H 6.772871 4.711506 3.507575 2.172276 1.092945 48 H 5.768977 4.233586 2.815854 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726415 6.610153 5.692775 0.000000 20 C 3.590448 2.535615 1.466761 4.226117 0.000000 21 C 4.716928 3.032161 2.500745 3.716796 1.403202 22 C 5.971899 4.410160 3.771767 2.451249 2.424116 23 C 6.314501 5.205639 4.263852 1.428932 2.797185 24 C 5.532192 4.942877 3.760028 2.451194 2.424733 25 C 4.148585 3.760436 2.481918 3.717147 1.402993 26 C 3.850544 6.217395 5.715597 10.202031 6.705087 27 C 4.868775 7.214292 6.515893 10.419006 7.308429 28 C 6.129093 8.515550 7.875195 11.751057 8.693011 29 C 6.577133 8.977060 8.523960 12.809240 9.494924 30 C 5.864791 8.201905 7.933822 12.641619 9.044844 31 C 4.514012 6.830175 6.574583 11.406406 7.713087 32 H 6.758723 7.926889 7.031321 8.800982 7.105741 33 H 5.676863 7.564041 7.156356 11.193155 8.008735 34 H 2.412582 4.131547 3.108342 7.020821 3.706415 35 H 2.121051 4.272452 4.332267 9.781109 5.694181 36 H 3.491443 1.081058 2.215522 6.611644 2.942263 37 H 4.824476 2.746884 2.727972 4.584403 2.163214 38 H 6.862375 5.077628 4.648240 2.673125 3.409001 39 H 6.175217 5.882381 4.631248 2.673439 3.409764 40 H 3.766964 4.026878 2.681386 4.593311 2.152999 41 H 4.889194 7.110243 6.236238 9.646783 6.839685 42 H 7.644925 10.048578 9.603924 13.824360 10.567538 43 H 6.510091 8.765730 8.639057 13.542076 9.826073 44 H 3.359275 5.080057 4.953182 9.799769 6.063415 45 H 2.559117 3.872547 3.486213 8.044697 4.415631 46 H 2.756283 4.797754 4.168789 8.517901 5.050189 47 H 2.702931 4.532667 4.420977 9.432967 5.596820 48 H 3.435155 5.726840 5.396878 10.189245 6.502772 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411227 1.403059 0.000000 24 C 2.793545 2.431378 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967971 8.999637 8.949172 7.849390 6.649533 27 C 8.626943 9.520540 9.268552 8.057357 6.989109 28 C 10.013240 10.904842 10.627424 9.395440 8.354290 29 C 10.780182 11.772920 11.622208 10.444005 9.319462 30 C 10.267456 11.363558 11.376840 10.291310 9.073643 31 C 8.911894 10.034647 10.110747 9.076581 7.823974 32 H 7.865403 8.297443 8.021008 7.270866 6.783116 33 H 9.012754 9.970616 10.030403 9.139875 8.091188 34 H 5.029799 5.920521 5.767946 4.661179 3.470792 35 H 6.797956 8.064100 8.383657 7.524503 6.151329 36 H 2.940045 4.261538 5.278859 5.290427 4.290535 37 H 1.085433 2.135516 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144950 1.084695 41 H 8.174248 8.951515 8.567814 7.305559 6.341036 42 H 11.858748 12.839025 12.658808 11.460793 10.359805 43 H 11.003313 12.152294 12.248382 11.207903 9.956665 44 H 7.008981 8.164319 8.484998 7.726787 6.498044 45 H 5.334376 6.431910 6.740069 6.042512 4.861868 46 H 6.414693 7.393625 7.255637 6.089189 4.861866 47 H 6.811106 7.960426 8.092334 7.110062 5.798243 48 H 7.818068 8.910432 8.888890 7.764418 6.488261 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789203 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507279 5.412196 6.187508 6.972811 7.047343 33 H 3.029412 3.508800 3.876249 3.858909 3.416970 34 H 3.192587 3.612350 4.998959 5.878808 5.632095 35 H 2.761867 4.048083 5.009125 5.062324 4.101982 36 H 7.271814 8.289961 9.586954 10.019028 9.199573 37 H 8.272355 9.073374 10.446759 11.099622 10.461938 38 H 9.975253 10.539582 11.924873 12.764231 12.310574 39 H 8.075258 8.096826 9.378979 10.520024 10.510159 40 H 5.840300 6.067387 7.410410 8.422134 8.265140 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383488 2.165420 1.084906 44 H 2.739428 3.977594 4.907962 4.960368 4.030942 45 H 3.453173 4.465097 5.683943 6.108618 5.413808 46 H 3.330034 3.685495 4.786083 5.491236 5.257725 47 H 4.009207 4.748959 5.679613 6.002466 5.433545 48 H 2.665092 3.207629 3.966945 4.283534 3.885935 31 32 33 34 35 31 C 0.000000 32 H 6.363712 0.000000 33 H 2.966035 4.162851 0.000000 34 H 4.428286 4.985631 4.936316 0.000000 35 H 2.822194 7.099960 4.713781 3.478327 0.000000 36 H 7.829353 8.731988 8.488220 5.171439 5.219358 37 H 9.082485 8.325763 9.186842 5.558677 6.815439 38 H 10.966871 9.046336 10.806816 6.942780 8.936764 39 H 9.374292 7.323995 9.421176 4.961539 8.060670 40 H 7.073779 6.435826 7.515842 2.703056 5.604245 41 H 3.371248 5.057589 4.094078 3.176231 4.531429 42 H 3.392062 7.729904 4.620958 6.934223 6.071510 43 H 2.137773 7.851786 3.940325 6.552803 4.572822 44 H 2.797355 5.163323 2.684245 3.641854 2.564910 45 H 4.096416 4.613598 3.793024 2.552826 3.055638 46 H 4.260105 7.310224 6.158669 2.615572 3.063796 47 H 4.433334 8.529888 6.745869 3.862379 2.517328 48 H 3.079620 7.764991 5.621537 3.717257 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324854 0.000000 38 H 4.726965 2.462525 0.000000 39 H 6.304204 4.963924 4.307898 0.000000 40 H 4.757355 4.302272 4.962781 2.477742 0.000000 41 H 8.185447 8.731987 9.991570 7.243213 5.377450 42 H 11.087161 12.184146 13.834819 11.494579 9.442852 43 H 9.714936 11.114592 13.068606 11.478524 9.188242 44 H 5.965965 7.011572 8.965276 8.253417 6.074700 45 H 4.771304 5.428309 7.243960 6.627398 4.575234 46 H 5.813992 6.860849 8.424721 6.308642 3.967732 47 H 5.432693 7.011846 8.900473 7.515346 5.116995 48 H 6.732079 8.111634 9.907422 8.018033 5.634597 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465624 5.956982 4.509839 0.000000 45 H 4.539657 7.164245 6.067671 1.773165 0.000000 46 H 3.523845 6.455150 6.092755 4.758791 4.400553 47 H 4.916982 6.925712 6.014404 4.911374 4.844927 48 H 3.563090 5.188417 4.586175 4.420197 4.745672 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327058 0.0737501 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8660412490 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8116347797 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.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 3320. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2391 71. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 97. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2345 1314. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000314 -0.000002977 -0.000001911 2 9 -0.000000582 -0.000001554 -0.000000930 3 9 0.000002097 0.000002617 0.000001319 4 8 0.000000604 0.000000802 0.000000387 5 7 -0.000001872 0.000000622 0.000000893 6 7 -0.000002422 0.000001480 0.000001334 7 7 -0.000002803 0.000002310 0.000001969 8 7 0.000000372 -0.000000915 -0.000000553 9 7 0.000000164 0.000001958 0.000001278 10 6 -0.000002712 0.000002192 0.000001851 11 6 -0.000002458 0.000001037 0.000001041 12 6 -0.000001366 -0.000000223 0.000000069 13 6 0.000000080 -0.000000172 -0.000000087 14 6 0.000000731 -0.000001289 -0.000000993 15 6 0.000002289 -0.000001177 -0.000001186 16 6 0.000000511 -0.000001621 -0.000001037 17 6 -0.000000294 -0.000002593 -0.000001501 18 6 0.000000081 -0.000001345 -0.000001037 19 6 0.000000028 0.000001434 0.000000787 20 6 0.000000013 -0.000000676 -0.000000484 21 6 -0.000000661 -0.000001091 -0.000000484 22 6 -0.000000707 -0.000000379 -0.000000096 23 6 0.000000122 0.000000689 0.000000431 24 6 0.000000798 0.000001105 0.000000558 25 6 0.000000776 0.000000411 0.000000138 26 6 0.000000512 0.000000157 0.000000048 27 6 0.000001149 0.000001237 0.000000614 28 6 0.000001483 0.000001626 0.000000632 29 6 0.000001085 0.000000845 0.000000413 30 6 0.000000444 -0.000000220 -0.000000201 31 6 0.000000267 -0.000000551 -0.000000504 32 1 -0.000003004 0.000003042 0.000002487 33 1 -0.000002278 0.000000690 0.000000845 34 1 0.000000497 0.000000493 0.000000113 35 1 0.000000375 -0.000002011 -0.000001321 36 1 -0.000000733 -0.000003146 -0.000001876 37 1 -0.000001313 -0.000001900 -0.000000965 38 1 -0.000001239 -0.000000695 -0.000000233 39 1 0.000001383 0.000001955 0.000000988 40 1 0.000001340 0.000000722 0.000000231 41 1 0.000001473 0.000001824 0.000000925 42 1 0.000001373 0.000001134 0.000000487 43 1 0.000000164 -0.000000819 -0.000000539 44 1 -0.000001808 -0.000001080 -0.000000247 45 1 -0.000001699 -0.000000638 -0.000000110 46 1 0.000002723 -0.000000438 -0.000000755 47 1 0.000002736 -0.000001914 -0.000001710 48 1 0.000002596 -0.000000960 -0.000001077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003146 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000161 RMS 0.000000042 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= -7.87D-11 DEPred=-4.00D-12 R= 1.97D+01 Trust test= 1.97D+01 RLast= 3.44D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-3.20880699D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.39759550D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001791 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 0.00000 0.00000 -0.00000 -0.00000 3.27922 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R4 2.54429 -0.00000 0.00000 -0.00000 -0.00000 2.54428 R5 2.65515 -0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.84976 -0.00000 0.00000 -0.00000 -0.00000 1.84976 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54119 0.00000 0.00000 0.00000 0.00000 2.54119 R9 2.72580 -0.00000 0.00000 -0.00000 -0.00000 2.72580 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49830 0.00000 0.00000 0.00000 0.00000 2.49830 R13 2.46475 -0.00000 0.00000 0.00000 0.00000 2.46475 R14 2.60059 -0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70029 -0.00000 0.00000 -0.00000 -0.00000 2.70029 R33 2.65167 0.00000 0.00000 0.00000 0.00000 2.65167 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65140 0.00000 0.00000 0.00000 0.00000 2.65140 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64971 -0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 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 1.56443 -0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85047 -0.00000 0.00000 -0.00000 -0.00000 1.85047 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11243 -0.00000 0.00000 -0.00000 -0.00000 2.11243 A5 2.25108 -0.00000 0.00000 0.00000 0.00000 2.25108 A6 1.78642 -0.00000 0.00000 -0.00000 -0.00000 1.78642 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96125 0.00000 0.00000 0.00000 0.00000 1.96125 A9 2.01067 0.00000 0.00000 0.00000 0.00000 2.01067 A10 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A11 2.15103 -0.00000 0.00000 0.00000 0.00000 2.15103 A12 1.92756 -0.00000 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 1.94258 -0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90267 0.00000 0.00000 0.00000 0.00000 1.90267 A17 1.86640 0.00000 0.00000 -0.00000 -0.00000 1.86640 A18 1.93475 0.00000 0.00000 0.00000 0.00000 1.93475 A19 1.91788 0.00000 0.00000 -0.00000 -0.00000 1.91787 A20 1.89779 -0.00000 0.00000 -0.00000 -0.00000 1.89779 A21 1.91674 -0.00000 0.00000 -0.00000 -0.00000 1.91674 A22 1.93029 -0.00000 0.00000 -0.00000 -0.00000 1.93029 A23 1.87349 -0.00000 0.00000 -0.00000 -0.00000 1.87349 A24 1.91044 0.00000 0.00000 0.00000 0.00000 1.91044 A25 1.90219 0.00000 0.00000 0.00000 0.00000 1.90219 A26 1.93024 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A27 1.93973 -0.00000 0.00000 0.00000 0.00000 1.93973 A28 1.91418 0.00000 0.00000 0.00000 0.00000 1.91418 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91405 -0.00000 0.00000 -0.00000 -0.00000 1.91405 A31 1.90935 0.00000 0.00000 -0.00000 -0.00000 1.90935 A32 1.89582 -0.00000 0.00000 -0.00000 -0.00000 1.89582 A33 1.92139 -0.00000 0.00000 -0.00000 -0.00000 1.92139 A34 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A35 1.92829 0.00000 0.00000 0.00000 0.00000 1.92829 A36 1.89764 0.00000 0.00000 0.00000 0.00000 1.89764 A37 1.89452 0.00000 0.00000 0.00000 0.00000 1.89452 A38 1.89240 0.00000 0.00000 0.00000 0.00000 1.89240 A39 1.98203 0.00000 0.00000 0.00000 0.00000 1.98203 A40 2.15581 -0.00000 0.00000 -0.00000 -0.00000 2.15581 A41 2.14534 0.00000 0.00000 0.00000 0.00000 2.14534 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10815 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A44 2.24822 0.00000 0.00000 0.00000 0.00000 2.24822 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08372 0.00000 0.00000 0.00000 0.00000 2.08372 A47 2.20894 -0.00000 0.00000 -0.00000 -0.00000 2.20894 A48 2.11562 0.00000 0.00000 -0.00000 -0.00000 2.11562 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07813 -0.00000 0.00000 -0.00000 -0.00000 2.07813 A51 2.10696 0.00000 0.00000 0.00000 0.00000 2.10696 A52 2.09791 -0.00000 0.00000 0.00000 0.00000 2.09791 A53 2.07814 -0.00000 0.00000 -0.00000 -0.00000 2.07814 A54 2.08860 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A55 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A56 2.09302 0.00000 0.00000 -0.00000 -0.00000 2.09302 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09348 -0.00000 0.00000 0.00000 0.00000 2.09348 A59 2.09722 0.00000 0.00000 -0.00000 -0.00000 2.09722 A60 2.08824 0.00000 0.00000 0.00000 0.00000 2.08824 A61 2.09302 -0.00000 0.00000 0.00000 0.00000 2.09302 A62 2.10192 -0.00000 0.00000 -0.00000 -0.00000 2.10192 A63 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A64 2.08254 0.00000 0.00000 0.00000 0.00000 2.08254 A65 2.09345 -0.00000 0.00000 -0.00000 -0.00000 2.09345 A66 2.10013 -0.00000 0.00000 -0.00000 -0.00000 2.10013 A67 2.13671 0.00000 0.00000 0.00000 0.00000 2.13671 A68 2.04572 -0.00000 0.00000 -0.00000 -0.00000 2.04572 A69 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08747 -0.00000 0.00000 -0.00000 -0.00000 2.08747 A71 2.10189 -0.00000 0.00000 -0.00000 -0.00000 2.10189 A72 2.07048 -0.00000 0.00000 -0.00000 -0.00000 2.07048 A73 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A74 2.13573 -0.00000 0.00000 -0.00000 -0.00000 2.13573 A75 2.06327 0.00000 0.00000 0.00000 0.00000 2.06327 A76 2.10042 -0.00000 0.00000 -0.00000 -0.00000 2.10042 A77 2.11950 0.00000 0.00000 -0.00000 -0.00000 2.11950 A78 2.08233 0.00000 0.00000 -0.00000 -0.00000 2.08233 A79 2.11929 -0.00000 0.00000 -0.00000 -0.00000 2.11929 A80 2.08156 -0.00000 0.00000 0.00000 0.00000 2.08156 A81 2.08326 0.00000 0.00000 -0.00000 -0.00000 2.08326 A82 2.05437 -0.00000 0.00000 -0.00000 -0.00000 2.05437 A83 2.14550 0.00000 0.00000 0.00000 0.00000 2.14550 A84 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14206 -0.00000 0.00000 -0.00000 -0.00000 3.14206 D1 0.00074 -0.00000 0.00000 -0.00000 -0.00000 0.00074 D2 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D3 0.00746 0.00000 0.00000 0.00000 0.00000 0.00746 D4 -3.10984 0.00000 0.00000 -0.00000 -0.00000 -3.10984 D5 1.28385 0.00000 0.00000 -0.00000 -0.00000 1.28385 D6 -0.82652 -0.00000 0.00000 -0.00000 -0.00000 -0.82652 D7 -2.93370 0.00000 0.00000 0.00000 0.00000 -2.93370 D8 0.00848 -0.00000 0.00000 -0.00000 -0.00000 0.00848 D9 3.06138 -0.00000 0.00000 0.00000 0.00000 3.06138 D10 -0.01004 -0.00000 0.00000 -0.00000 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0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D121 3.13079 0.00000 0.00000 0.00000 0.00000 3.13079 D122 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D123 -0.00976 0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-8.406409D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995443 7.984296 6.706313 2 9 0 -2.014302 10.796746 2.824213 3 9 0 2.463721 9.476343 0.054265 4 8 0 1.049213 8.394198 4.507364 5 7 0 1.083043 11.160031 5.095514 6 7 0 2.108694 10.875570 5.924560 7 7 0 2.700880 12.490029 4.453934 8 7 0 -0.529430 7.361503 6.476604 9 7 0 3.814989 4.264243 11.912597 10 6 0 3.051109 11.699976 5.501677 11 6 0 1.454087 12.114984 4.224472 12 6 0 -0.144466 10.404111 5.144606 13 6 0 -0.084091 9.167665 4.204840 14 6 0 -1.387655 8.322023 4.372605 15 6 0 -1.376631 7.099760 3.447386 16 6 0 -1.519683 7.874241 5.800090 17 6 0 -2.201417 7.296715 8.061957 18 6 0 -0.888168 7.035721 7.764633 19 6 0 3.016089 4.736463 11.211063 20 6 0 0.111763 6.450626 8.664182 21 6 0 -0.089869 6.417280 10.052422 22 6 0 0.857257 5.852828 10.892010 23 6 0 2.034530 5.316027 10.349381 24 6 0 2.251866 5.351064 8.964603 25 6 0 1.295161 5.914824 8.134205 26 6 0 0.062854 9.644522 2.768857 27 6 0 1.203641 9.323504 2.033381 28 6 0 1.350559 9.800485 0.738761 29 6 0 0.394168 10.599681 0.128422 30 6 0 -0.749350 10.926289 0.851618 31 6 0 -0.894019 10.448226 2.145030 32 1 0 4.024368 11.736118 5.972276 33 1 0 0.792813 12.501729 3.462252 34 1 0 0.850014 7.941968 5.352323 35 1 0 -2.242500 8.956750 4.125405 36 1 0 -2.739550 7.104405 8.979625 37 1 0 -0.985702 6.851821 10.484652 38 1 0 0.697465 5.832372 11.965092 39 1 0 3.163843 4.934694 8.549079 40 1 0 1.454584 5.937092 7.061522 41 1 0 1.972598 8.706122 2.481033 42 1 0 0.543375 10.955651 -0.885234 43 1 0 -1.529827 11.547843 0.425535 44 1 0 -0.974921 11.057097 4.874123 45 1 0 -0.276425 10.078953 6.177752 46 1 0 -0.498375 6.482907 3.651086 47 1 0 -2.273734 6.494764 3.601390 48 1 0 -1.346479 7.412754 2.400484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893180 0.000000 3 F 8.733751 5.428514 0.000000 4 O 4.621974 4.241504 4.796036 0.000000 5 N 5.414242 3.858021 5.491381 2.827879 0.000000 6 N 5.918008 5.159211 6.045183 3.047647 1.349147 7 N 7.604140 5.268410 5.338130 4.416638 2.190415 8 N 2.553793 5.229312 7.394453 2.726991 4.351586 9 N 9.344848 12.619547 13.023515 8.918718 10.074129 10 C 7.198487 5.800261 5.913024 3.990541 2.080815 11 C 6.558997 3.965879 5.037103 3.753425 1.344738 12 C 4.052469 3.005774 5.794391 2.422952 1.442429 13 C 4.016677 2.878498 4.879949 1.405044 2.474879 14 C 2.853986 2.985709 5.900305 2.441658 3.831610 15 C 3.744804 3.802983 5.648869 2.946836 5.025149 16 C 1.735287 4.200182 7.172777 2.922451 4.250532 17 C 1.714940 6.302316 9.520368 4.940263 5.874749 18 C 2.541741 6.310407 8.754517 4.026004 5.293374 19 C 8.184114 11.505264 12.134484 7.885886 9.077380 20 C 3.979966 7.583808 9.424295 4.683527 5.988095 21 C 4.700462 8.667766 10.762984 5.996114 6.959910 22 C 6.075073 9.888251 11.539813 6.874526 7.862363 23 C 6.759604 10.151821 11.112238 6.676462 7.915860 24 C 6.290314 9.249867 9.821248 5.529378 7.076730 25 C 4.973015 7.936103 8.907041 4.400200 6.065546 26 C 5.254816 2.375976 3.627872 2.357673 2.958189 27 C 6.423556 3.626433 2.351183 2.647272 3.572678 28 C 7.602496 4.082148 1.346378 4.033710 4.571785 29 C 7.848461 3.620339 2.355936 4.946551 5.045843 30 C 6.926594 2.346916 3.614131 4.796957 4.628493 31 C 5.593947 1.355652 4.073115 3.684536 3.622264 32 H 7.993293 6.874464 6.524190 4.708072 3.122816 33 H 6.729192 3.345737 4.853788 4.246153 2.133525 34 H 4.077085 4.769214 5.746979 0.978850 3.236693 35 H 2.858964 2.265119 6.244411 3.361209 4.105459 36 H 2.451049 7.214462 10.600102 6.001618 6.793132 37 H 4.426896 8.677717 11.295114 6.499829 7.202999 38 H 6.776659 10.749621 12.580380 7.893312 8.701938 39 H 7.115664 9.692829 9.658085 5.724971 7.416985 40 H 4.911207 7.321488 7.914941 3.567270 5.593060 41 H 6.561666 4.514848 2.592999 2.248545 3.694386 42 H 8.887281 4.508544 2.599758 5.991413 6.008524 43 H 7.368519 2.559790 4.514131 5.766997 5.365276 44 H 4.108715 2.313055 6.128137 3.364916 2.072396 45 H 3.472755 3.844694 6.735624 2.717703 2.046491 46 H 4.221839 4.646608 5.538212 2.604088 5.144195 47 H 3.518539 4.379310 6.626868 3.933270 5.938440 48 H 4.646063 3.475189 4.927552 3.337891 5.216115 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428670 6.389670 0.000000 9 N 9.081722 11.159591 7.616891 0.000000 10 C 1.321598 1.358164 5.709036 9.847515 0.000000 11 C 2.203397 1.322046 5.621568 11.239007 2.086615 12 C 2.430500 3.595007 3.343633 9.958964 3.466765 13 C 3.268438 4.342375 2.936232 9.932568 4.233659 14 C 4.599306 5.839093 2.466974 10.019211 5.691045 15 C 5.704439 6.833319 3.156330 10.327288 6.707234 16 C 4.710476 6.397717 1.304289 8.879953 5.968034 17 C 5.996142 8.001304 2.305012 7.760184 7.316609 18 C 5.206870 7.320620 1.376171 6.856121 6.511079 19 C 8.152245 10.289603 6.471216 1.163350 9.004933 20 C 5.574351 7.804109 2.454857 5.389468 6.796828 21 C 6.461367 8.718350 3.724412 4.831536 7.647346 22 C 7.174231 9.428691 4.867731 3.509043 8.249716 23 C 7.105847 9.309492 5.075063 2.592283 8.080129 24 C 6.307339 8.456511 4.238822 3.509303 7.275942 25 C 5.491208 7.665101 2.858261 4.832204 6.594054 26 C 3.957196 4.230316 4.394356 11.253173 4.541240 27 C 4.285942 4.257661 5.157055 11.402376 4.592366 28 C 5.350054 4.781163 6.511976 12.711334 5.402342 29 C 6.050696 5.253988 7.185975 13.809655 6.094411 30 C 5.822862 5.227432 6.663072 13.695303 6.055173 31 C 4.846004 4.735324 5.331353 12.482860 5.328976 32 H 2.100625 2.150666 6.334721 9.547784 1.081667 33 H 3.230928 2.150416 6.103816 12.181875 3.146738 34 H 3.243108 4.991760 1.871848 8.084179 4.357723 35 H 5.084458 6.085146 3.317763 10.924887 6.118963 36 H 6.860071 8.892981 3.349007 7.722101 8.169892 37 H 6.823509 9.041562 4.066007 5.637484 8.039309 38 H 7.994588 10.235017 5.828122 3.490093 9.041247 39 H 6.579927 8.606256 4.881068 3.490952 7.420810 40 H 5.109707 7.161966 2.511451 5.648263 6.180036 41 H 4.072211 4.329051 4.902319 10.586742 4.387555 42 H 6.987842 5.959518 8.262292 14.807528 6.901839 43 H 6.627976 5.917313 7.425744 14.614052 6.839249 44 H 3.262675 3.967539 4.052632 10.891567 4.125049 45 H 2.527350 4.201093 2.745516 9.134493 3.762615 46 H 5.591152 6.853124 2.959129 9.580196 6.575814 47 H 6.617722 7.836888 3.472850 10.541534 7.685003 48 H 6.028966 6.810029 4.157517 11.270944 6.880149 11 12 13 14 15 11 C 0.000000 12 C 2.515771 0.000000 13 C 3.324615 1.554222 0.000000 14 C 4.741728 2.544916 1.562860 0.000000 15 C 5.811136 3.913761 2.553552 1.532997 0.000000 16 C 5.413850 2.953155 2.505731 1.501884 2.481028 17 C 7.162731 4.732641 4.781304 3.914689 4.691836 18 C 6.619502 4.331707 4.226565 3.661955 4.345264 19 C 10.280801 8.883312 8.850640 8.888966 9.227992 20 C 7.321052 5.299350 5.225552 4.916098 5.463666 21 C 8.295338 6.323326 6.462110 6.129651 6.763729 22 C 9.166617 7.399343 7.522800 7.323879 7.871944 23 C 9.169364 7.597783 7.555068 7.514601 7.902864 24 C 8.297946 6.772597 6.532877 6.569563 6.831076 25 C 7.331661 5.582466 5.284243 5.209775 5.523479 26 C 3.187087 2.502827 1.520208 2.534755 3.001389 27 C 3.557521 3.558767 2.529382 3.631768 3.688123 28 C 4.185427 4.691581 3.804259 4.784191 4.697673 29 C 4.494128 5.048809 4.347020 5.135728 5.138161 30 C 4.200508 4.366727 3.844402 4.425718 4.666243 31 C 3.551867 3.092125 2.557076 3.118734 3.625090 32 H 3.131246 4.454038 5.157540 6.595831 7.552594 33 H 1.080664 2.847597 3.526526 4.801367 5.821339 34 H 4.364746 2.663510 1.921354 2.472135 3.048942 35 H 4.863025 2.745064 2.170143 1.093044 2.158205 36 H 8.081087 5.685938 5.840127 4.953267 5.697652 37 H 8.534829 6.468580 6.753671 6.299221 7.052475 38 H 9.998044 8.254009 8.482718 8.257841 8.857734 39 H 8.554651 7.242228 6.880373 7.045075 7.164544 40 H 6.798176 5.117204 4.578728 4.582193 4.735984 41 H 3.863776 3.802598 2.722958 3.875161 3.838173 42 H 5.318133 6.093956 5.431341 6.189486 6.109495 43 H 4.863878 5.049454 4.694524 5.099558 5.379638 44 H 2.727865 1.090508 2.193506 2.811138 4.225809 45 H 3.309894 1.091115 2.181702 2.753215 4.188191 46 H 5.988419 4.210902 2.772399 2.166508 1.092399 47 H 6.772868 4.711506 3.507575 2.172276 1.092945 48 H 5.768974 4.233588 2.815854 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726416 6.610153 5.692775 0.000000 20 C 3.590448 2.535615 1.466761 4.226117 0.000000 21 C 4.716930 3.032159 2.500745 3.716796 1.403202 22 C 5.971901 4.410158 3.771767 2.451249 2.424116 23 C 6.314502 5.205639 4.263852 1.428932 2.797185 24 C 5.532192 4.942880 3.760029 2.451194 2.424734 25 C 4.148585 3.760439 2.481919 3.717147 1.402993 26 C 3.850544 6.217397 5.715598 10.202033 6.705089 27 C 4.868773 7.214293 6.515893 10.419009 7.308430 28 C 6.129091 8.515550 7.875195 11.751060 8.693012 29 C 6.577132 8.977061 8.523961 12.809243 9.494925 30 C 5.864792 8.201908 7.933824 12.641620 9.044846 31 C 4.514014 6.830179 6.574585 11.406408 7.713090 32 H 6.758716 7.926882 7.031308 8.800947 7.105720 33 H 5.676863 7.564051 7.156356 11.193140 8.008730 34 H 2.412580 4.131549 3.108344 7.020825 3.706417 35 H 2.121051 4.272452 4.332268 9.781110 5.694181 36 H 3.491442 1.081058 2.215522 6.611645 2.942264 37 H 4.824479 2.746879 2.727973 4.584402 2.163215 38 H 6.862377 5.077625 4.648240 2.673125 3.409001 39 H 6.175216 5.882384 4.631249 2.673440 3.409764 40 H 3.766964 4.026883 2.681387 4.593310 2.152999 41 H 4.889191 7.110242 6.236237 9.646786 6.839686 42 H 7.644924 10.048578 9.603925 13.824363 10.567539 43 H 6.510092 8.765733 8.639059 13.542078 9.826075 44 H 3.359278 5.080064 4.953185 9.799764 6.063415 45 H 2.559116 3.872553 3.486213 8.044691 4.415629 46 H 2.756284 4.797751 4.168790 8.517909 5.050192 47 H 2.702930 4.532661 4.420975 9.432972 5.596821 48 H 3.435155 5.726837 5.396879 10.189251 6.502774 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411227 1.403059 0.000000 24 C 2.793545 2.431378 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967981 8.999646 8.949174 7.849384 6.649526 27 C 8.626953 9.520550 9.268554 8.057350 6.989101 28 C 10.013250 10.904852 10.627426 9.395434 8.354282 29 C 10.780192 11.772930 11.622211 10.443998 9.319454 30 C 10.267466 11.363567 11.376842 10.291305 9.073637 31 C 8.911904 10.034655 10.110749 9.076576 7.823968 32 H 7.865403 8.297438 8.020977 7.270811 6.783065 33 H 9.012768 9.970624 10.030390 9.139842 8.091157 34 H 5.029809 5.920531 5.767949 4.661174 3.470784 35 H 6.797959 8.064103 8.383658 7.524502 6.151328 36 H 2.940041 4.261535 5.278861 5.290432 4.290540 37 H 1.085433 2.135515 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878755 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144949 1.084694 41 H 8.174258 8.951525 8.567817 7.305552 6.341027 42 H 11.858757 12.839034 12.658810 11.460786 10.359798 43 H 11.003323 12.152303 12.248384 11.207897 9.956660 44 H 7.008994 8.164328 8.484994 7.726771 6.498029 45 H 5.334389 6.431919 6.740064 6.042493 4.861847 46 H 6.414693 7.393626 7.255644 6.089200 4.861877 47 H 6.811100 7.960422 8.092338 7.110074 5.798254 48 H 7.818068 8.910434 8.888895 7.764426 6.488268 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507291 5.412218 6.187537 6.972838 7.047364 33 H 3.029400 3.508783 3.876235 3.858902 3.416970 34 H 3.192586 3.612349 4.998958 5.878807 5.632094 35 H 2.761867 4.048081 5.009123 5.062323 4.101983 36 H 7.271816 8.289962 9.586954 10.019029 9.199576 37 H 8.272372 9.073390 10.446776 11.099639 10.461955 38 H 9.975267 10.539596 11.924888 12.764245 12.310587 39 H 8.075245 8.096812 9.378965 10.520011 10.510148 40 H 5.840284 6.067368 7.410393 8.422118 8.265126 41 H 2.147221 1.082981 2.149436 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383488 2.165420 1.084906 44 H 2.739432 3.977598 4.907967 4.960374 4.030947 45 H 3.453173 4.465099 5.683946 6.108621 5.413810 46 H 3.330032 3.685487 4.786075 5.491231 5.257723 47 H 4.009205 4.748953 5.679607 6.002461 5.433545 48 H 2.665091 3.207623 3.966938 4.283529 3.885933 31 32 33 34 35 31 C 0.000000 32 H 6.363726 0.000000 33 H 2.966033 4.162851 0.000000 34 H 4.428285 4.985623 4.936300 0.000000 35 H 2.822196 7.099961 4.713786 3.478325 0.000000 36 H 7.829356 8.731981 8.488234 5.171441 5.219357 37 H 9.082502 8.325784 9.186875 5.558694 6.815445 38 H 10.966884 9.046344 10.806836 6.942793 8.936767 39 H 9.374280 7.323919 9.421126 4.961528 8.060668 40 H 7.073765 6.435755 7.515793 2.703034 5.604242 41 H 3.371248 5.057610 4.094058 3.176229 4.531426 42 H 3.392061 7.729934 4.620953 6.934222 6.071508 43 H 2.137773 7.851806 3.940330 6.552802 4.572823 44 H 2.797359 5.163322 2.684255 3.641852 2.564916 45 H 4.096418 4.613592 3.793028 2.552822 3.055638 46 H 4.260105 7.310222 6.158656 2.615572 3.063796 47 H 4.433335 8.529887 6.745865 3.862378 2.517328 48 H 3.079621 7.764997 5.621529 3.717257 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324842 0.000000 38 H 4.726960 2.462524 0.000000 39 H 6.304210 4.963924 4.307898 0.000000 40 H 4.757363 4.302272 4.962781 2.477741 0.000000 41 H 8.185447 8.732004 9.991585 7.243199 5.377429 42 H 11.087161 12.184162 13.834833 11.494566 9.442836 43 H 9.714939 11.114609 13.068619 11.478513 9.188229 44 H 5.965973 7.011597 8.965292 8.253392 6.074673 45 H 4.771311 5.428336 7.243977 6.627370 4.575199 46 H 5.813988 6.860846 8.424721 6.308656 3.967749 47 H 5.432685 7.011834 8.900466 7.515364 5.117016 48 H 6.732075 8.111633 9.907423 8.018043 5.634608 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465627 5.956988 4.509844 0.000000 45 H 4.539659 7.164248 6.067674 1.773165 0.000000 46 H 3.523835 6.455144 6.092754 4.758795 4.400551 47 H 4.916974 6.925707 6.014405 4.911379 4.844925 48 H 3.563083 5.188411 4.586176 4.420201 4.745671 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327057 0.0737501 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8659323904 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8115259445 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= -0.000016 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 1327 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3094 1479. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000138 -0.000003061 -0.000001850 2 9 -0.000000395 -0.000001644 -0.000000925 3 9 0.000002179 0.000002630 0.000001238 4 8 0.000000661 0.000000699 0.000000287 5 7 -0.000002167 0.000000841 0.000000699 6 7 -0.000002011 0.000001358 0.000001248 7 7 -0.000002813 0.000001972 0.000001709 8 7 0.000000399 -0.000000843 -0.000000695 9 7 0.000000073 0.000001991 0.000001170 10 6 -0.000002751 0.000002403 0.000002179 11 6 -0.000002435 0.000001226 0.000001302 12 6 -0.000001481 -0.000000535 -0.000000050 13 6 0.000000234 -0.000000124 -0.000000199 14 6 0.000000756 -0.000001320 -0.000000933 15 6 0.000002309 -0.000001054 -0.000001048 16 6 0.000000280 -0.000001660 -0.000001226 17 6 -0.000000470 -0.000002486 -0.000001610 18 6 0.000000016 -0.000001453 -0.000000731 19 6 0.000000177 0.000001390 0.000000947 20 6 0.000000027 -0.000000685 -0.000000326 21 6 -0.000000738 -0.000000997 -0.000000685 22 6 -0.000000543 -0.000000437 -0.000000179 23 6 -0.000000002 0.000000719 0.000000456 24 6 0.000000793 0.000001087 0.000000583 25 6 0.000000745 0.000000396 0.000000123 26 6 0.000000504 0.000000204 0.000000009 27 6 0.000001236 0.000001275 0.000000549 28 6 0.000001389 0.000001507 0.000000980 29 6 0.000001197 0.000000887 0.000000215 30 6 0.000000441 -0.000000205 -0.000000231 31 6 -0.000000002 -0.000000532 -0.000000183 32 1 -0.000002992 0.000003078 0.000002469 33 1 -0.000002288 0.000000698 0.000000874 34 1 0.000000641 0.000000376 0.000000315 35 1 0.000000317 -0.000001952 -0.000001338 36 1 -0.000000635 -0.000003156 -0.000001873 37 1 -0.000001280 -0.000001867 -0.000000970 38 1 -0.000001227 -0.000000669 -0.000000194 39 1 0.000001370 0.000001910 0.000000989 40 1 0.000001320 0.000000705 0.000000171 41 1 0.000001414 0.000001878 0.000000889 42 1 0.000001357 0.000001155 0.000000469 43 1 0.000000125 -0.000000806 -0.000000557 44 1 -0.000001877 -0.000000962 -0.000000432 45 1 -0.000001729 -0.000000587 -0.000000053 46 1 0.000002700 -0.000000429 -0.000000770 47 1 0.000002712 -0.000001962 -0.000001732 48 1 0.000002600 -0.000000965 -0.000001079 ------------------------------------------------------------------- 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 0.000000205 RMS 0.000000053 Search for a local minimum. Step number 241 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 241 DE= 3.41D-11 DEPred=-8.41D-12 R=-4.06D+00 Trust test=-4.06D+00 RLast= 5.72D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-4.32968613D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.39759522D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002052 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 -0.00000 0.00000 0.00000 0.00000 3.27922 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R4 2.54428 0.00000 0.00000 0.00000 0.00000 2.54429 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.84976 0.00000 0.00000 0.00000 0.00000 1.84976 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54119 -0.00000 0.00000 -0.00000 -0.00000 2.54119 R9 2.72580 0.00000 0.00000 0.00000 0.00000 2.72580 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49830 -0.00000 0.00000 -0.00000 -0.00000 2.49830 R13 2.46475 -0.00000 0.00000 -0.00000 -0.00000 2.46475 R14 2.60059 0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70029 0.00000 0.00000 0.00000 0.00000 2.70029 R33 2.65167 -0.00000 0.00000 -0.00000 -0.00000 2.65167 R34 2.65127 -0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 -0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65140 -0.00000 0.00000 -0.00000 -0.00000 2.65140 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64971 -0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 -0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 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 1.56443 0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85047 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 0.000117 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.119293D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995441 7.984301 6.706315 2 9 0 -2.014302 10.796734 2.824211 3 9 0 2.463739 9.476360 0.054279 4 8 0 1.049216 8.394195 4.507368 5 7 0 1.083034 11.160039 5.095509 6 7 0 2.108698 10.875575 5.924539 7 7 0 2.700854 12.490054 4.453922 8 7 0 -0.529431 7.361497 6.476604 9 7 0 3.814984 4.264224 11.912592 10 6 0 3.051101 11.699994 5.501654 11 6 0 1.454060 12.115003 4.224473 12 6 0 -0.144468 10.404108 5.144606 13 6 0 -0.084088 9.167660 4.204842 14 6 0 -1.387652 8.322018 4.372605 15 6 0 -1.376625 7.099754 3.447388 16 6 0 -1.519682 7.874237 5.800090 17 6 0 -2.201415 7.296721 8.061961 18 6 0 -0.888168 7.035721 7.764635 19 6 0 3.016084 4.736449 11.211060 20 6 0 0.111762 6.450623 8.664183 21 6 0 -0.089856 6.417304 10.052425 22 6 0 0.857269 5.852848 10.892012 23 6 0 2.034526 5.316016 10.349379 24 6 0 2.251848 5.351026 8.964598 25 6 0 1.295144 5.914791 8.134202 26 6 0 0.062859 9.644519 2.768860 27 6 0 1.203651 9.323510 2.033389 28 6 0 1.350572 9.800494 0.738771 29 6 0 0.394179 10.599686 0.128429 30 6 0 -0.749344 10.926287 0.851621 31 6 0 -0.894015 10.448220 2.145031 32 1 0 4.024366 11.736139 5.972241 33 1 0 0.792774 12.501751 3.462265 34 1 0 0.850018 7.941964 5.352327 35 1 0 -2.242497 8.956744 4.125404 36 1 0 -2.739546 7.104415 8.979631 37 1 0 -0.985675 6.851871 10.484658 38 1 0 0.697488 5.832414 11.965097 39 1 0 3.163812 4.934632 8.549072 40 1 0 1.454555 5.937039 7.061516 41 1 0 1.972610 8.706131 2.481042 42 1 0 0.543389 10.955659 -0.885226 43 1 0 -1.529822 11.547838 0.425536 44 1 0 -0.974927 11.057088 4.874120 45 1 0 -0.276425 10.078953 6.177754 46 1 0 -0.498369 6.482903 3.651090 47 1 0 -2.273727 6.494758 3.601389 48 1 0 -1.346471 7.412748 2.400485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893173 0.000000 3 F 8.733755 5.428514 0.000000 4 O 4.621972 4.241504 4.796036 0.000000 5 N 5.414237 3.858014 5.491368 2.827887 0.000000 6 N 5.918013 5.159204 6.045148 3.047643 1.349147 7 N 7.604135 5.268395 5.338111 4.416653 2.190415 8 N 2.553793 5.229309 7.394456 2.726991 4.351596 9 N 9.344848 12.619545 13.023510 8.918714 10.074146 10 C 7.198490 5.800249 5.912988 3.990546 2.080816 11 C 6.558986 3.965867 5.037102 3.753444 1.344738 12 C 4.052462 3.005772 5.794385 2.422954 1.442429 13 C 4.016675 2.878497 4.879948 1.405044 2.474880 14 C 2.853987 2.985704 5.900310 2.441659 3.831611 15 C 3.744809 3.802977 5.648880 2.946836 5.025150 16 C 1.735287 4.200178 7.172781 2.922452 4.250536 17 C 1.714940 6.302310 9.520371 4.940261 5.874748 18 C 2.541740 6.310403 8.754519 4.026003 5.293380 19 C 8.184113 11.505263 12.134480 7.885883 9.077398 20 C 3.979965 7.583805 9.424295 4.683525 5.988105 21 C 4.700463 8.667755 10.762974 5.996102 6.959901 22 C 6.075074 9.888242 11.539803 6.874516 7.862359 23 C 6.759603 10.151819 11.112236 6.676460 7.915876 24 C 6.290311 9.249871 9.821256 5.529385 7.076765 25 C 4.973013 7.936108 8.907051 4.400210 6.065581 26 C 5.254814 2.375976 3.627872 2.357673 2.958183 27 C 6.423558 3.626432 2.351183 2.647272 3.572670 28 C 7.602498 4.082148 1.346378 4.033711 4.571773 29 C 7.848462 3.620339 2.355936 4.946552 5.045830 30 C 6.926592 2.346916 3.614131 4.796957 4.628481 31 C 5.593943 1.355652 4.073115 3.684536 3.622255 32 H 7.993300 6.874452 6.524142 4.708074 3.122817 33 H 6.729175 3.345725 4.853811 4.246178 2.133525 34 H 4.077085 4.769214 5.746981 0.978850 3.236704 35 H 2.858964 2.265113 6.244415 3.361210 4.105456 36 H 2.451050 7.214457 10.600104 6.001615 6.793129 37 H 4.426899 8.677699 11.295097 6.499811 7.202971 38 H 6.776660 10.749607 12.580364 7.893297 8.701923 39 H 7.115661 9.692839 9.658101 5.724986 7.417036 40 H 4.911203 7.321499 7.914962 3.567294 5.593115 41 H 6.561669 4.514848 2.592999 2.248546 3.694380 42 H 8.887282 4.508544 2.599758 5.991414 6.008509 43 H 7.368515 2.559789 4.514131 5.766997 5.365264 44 H 4.108702 2.313052 6.128131 3.364917 2.072394 45 H 3.472750 3.844694 6.735619 2.717706 2.046492 46 H 4.221844 4.646603 5.538224 2.604087 5.144199 47 H 3.518547 4.379304 6.626879 3.933270 5.938441 48 H 4.646068 3.475184 4.927563 3.337890 5.216113 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428685 6.389686 0.000000 9 N 9.081748 11.159629 7.616889 0.000000 10 C 1.321598 1.358164 5.709054 9.847554 0.000000 11 C 2.203397 1.322046 5.621579 11.239033 2.086615 12 C 2.430501 3.595007 3.343636 9.958969 3.466766 13 C 3.268431 4.342377 2.936232 9.932566 4.233656 14 C 4.599306 5.839094 2.466973 10.019208 5.691046 15 C 5.704436 6.833321 3.156327 10.327280 6.707233 16 C 4.710484 6.397723 1.304289 8.879951 5.968043 17 C 5.996152 8.001305 2.305012 7.760184 7.316619 18 C 5.206884 7.320632 1.376171 6.856120 6.511096 19 C 8.152271 10.289639 6.471215 1.163350 9.004971 20 C 5.574371 7.804129 2.454857 5.389467 6.796853 21 C 6.461367 8.718348 3.724409 4.831537 7.647349 22 C 7.174235 9.428696 4.867729 3.509044 8.249726 23 C 7.105872 9.309524 5.075062 2.592283 8.080164 24 C 6.307384 8.456567 4.238823 3.509302 7.276000 25 C 5.491254 7.665153 2.858262 4.832204 6.594109 26 C 3.957179 4.230309 4.394356 11.253171 4.541225 27 C 4.285915 4.257652 5.157057 11.402372 4.592343 28 C 5.350024 4.781144 6.511978 12.711330 5.402310 29 C 6.050668 5.253963 7.185976 13.809652 6.094379 30 C 5.822841 5.227409 6.663072 13.695300 6.055147 31 C 4.845989 4.735309 5.331351 12.482857 5.328958 32 H 2.100625 2.150666 6.334741 9.547833 1.081667 33 H 3.230928 2.150416 6.103825 12.181898 3.146738 34 H 3.243112 4.991778 1.871849 8.084174 4.357735 35 H 5.084457 6.085140 3.317763 10.924885 6.118960 36 H 6.860081 8.892981 3.349006 7.722099 8.169900 37 H 6.823491 9.041537 4.066002 5.637485 8.039291 38 H 7.994581 10.235008 5.828119 3.490094 9.041243 39 H 6.579988 8.606334 4.881070 3.490951 7.420888 40 H 5.109771 7.162040 2.511454 5.648263 6.180112 41 H 4.072184 4.329049 4.902322 10.586737 4.387534 42 H 6.987812 5.959490 8.262294 14.807525 6.901803 43 H 6.627956 5.917287 7.425743 14.614049 6.839224 44 H 3.262679 3.967534 4.052631 10.891572 4.125050 45 H 2.527358 4.201095 2.745522 9.134499 3.762621 46 H 5.591149 6.853133 2.959126 9.580186 6.575817 47 H 6.617722 7.836890 3.472848 10.541527 7.685004 48 H 6.028957 6.810027 4.157515 11.270936 6.880142 11 12 13 14 15 11 C 0.000000 12 C 2.515770 0.000000 13 C 3.324622 1.554222 0.000000 14 C 4.741730 2.544915 1.562861 0.000000 15 C 5.811141 3.913760 2.553551 1.532996 0.000000 16 C 5.413853 2.953154 2.505731 1.501884 2.481028 17 C 7.162726 4.732636 4.781302 3.914689 4.691839 18 C 6.619508 4.331706 4.226563 3.661955 4.345264 19 C 10.280825 8.883317 8.850638 8.888963 9.227985 20 C 7.321065 5.299351 5.225550 4.916097 5.463664 21 C 8.295328 6.323312 6.462099 6.129647 6.763729 22 C 9.166614 7.399333 7.522790 7.323875 7.871943 23 C 9.169386 7.597787 7.555066 7.514598 7.902858 24 C 8.297990 6.772615 6.532884 6.569563 6.831067 25 C 7.331703 5.582485 5.284251 5.209775 5.523470 26 C 3.187089 2.502824 1.520208 2.534756 3.001390 27 C 3.557525 3.558763 2.529382 3.631772 3.688130 28 C 4.185424 4.691576 3.804258 4.784194 4.697681 29 C 4.494119 5.048804 4.347020 5.135730 5.138167 30 C 4.200495 4.366723 3.844402 4.425718 4.666244 31 C 3.551859 3.092122 2.557076 3.118733 3.625088 32 H 3.131246 4.454039 5.157536 6.595831 7.552592 33 H 1.080664 2.847596 3.526538 4.801369 5.821347 34 H 4.364765 2.663513 1.921355 2.472137 3.048943 35 H 4.863019 2.745062 2.170144 1.093044 2.158205 36 H 8.081080 5.685932 5.840124 4.953268 5.697657 37 H 8.534798 6.468553 6.753653 6.299215 7.052479 38 H 9.998029 8.253991 8.482705 8.257837 8.857735 39 H 8.554714 7.242256 6.880387 7.045076 7.164532 40 H 6.798238 5.117238 4.578747 4.582195 4.735970 41 H 3.863787 3.802594 2.722958 3.875166 3.838182 42 H 5.318122 6.093951 5.431341 6.189489 6.109501 43 H 4.863862 5.049450 4.694523 5.099557 5.379638 44 H 2.727857 1.090508 2.193505 2.811132 4.225803 45 H 3.309892 1.091115 2.181703 2.753217 4.188193 46 H 5.988430 4.210902 2.772399 2.166508 1.092399 47 H 6.772871 4.711506 3.507575 2.172276 1.092945 48 H 5.768977 4.233586 2.815854 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726415 6.610153 5.692775 0.000000 20 C 3.590448 2.535615 1.466760 4.226117 0.000000 21 C 4.716928 3.032162 2.500745 3.716796 1.403202 22 C 5.971899 4.410160 3.771767 2.451249 2.424116 23 C 6.314501 5.205639 4.263852 1.428932 2.797185 24 C 5.532191 4.942877 3.760028 2.451194 2.424733 25 C 4.148585 3.760436 2.481918 3.717146 1.402993 26 C 3.850544 6.217395 5.715597 10.202031 6.705088 27 C 4.868775 7.214293 6.515894 10.419006 7.308429 28 C 6.129093 8.515550 7.875195 11.751056 8.693012 29 C 6.577133 8.977060 8.523961 12.809240 9.494924 30 C 5.864791 8.201905 7.933822 12.641618 9.044844 31 C 4.514012 6.830175 6.574582 11.406405 7.713087 32 H 6.758727 7.926897 7.031330 8.800995 7.105751 33 H 5.676863 7.564040 7.156357 11.193161 8.008738 34 H 2.412583 4.131548 3.108343 7.020821 3.706415 35 H 2.121051 4.272452 4.332268 9.781109 5.694181 36 H 3.491443 1.081058 2.215521 6.611643 2.942263 37 H 4.824476 2.746885 2.727972 4.584403 2.163214 38 H 6.862375 5.077628 4.648240 2.673125 3.409001 39 H 6.175216 5.882381 4.631248 2.673439 3.409764 40 H 3.766964 4.026877 2.681386 4.593311 2.152999 41 H 4.889195 7.110244 6.236239 9.646783 6.839686 42 H 7.644925 10.048578 9.603925 13.824360 10.567539 43 H 6.510091 8.765729 8.639056 13.542075 9.826073 44 H 3.359273 5.080055 4.953181 9.799768 6.063414 45 H 2.559119 3.872549 3.486213 8.044697 4.415631 46 H 2.756283 4.797755 4.168790 8.517900 5.050189 47 H 2.702931 4.532668 4.420977 9.432966 5.596820 48 H 3.435155 5.726840 5.396878 10.189244 6.502772 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411227 1.403059 0.000000 24 C 2.793545 2.431378 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967971 8.999636 8.949172 7.849390 6.649534 27 C 8.626942 9.520540 9.268552 8.057357 6.989110 28 C 10.013240 10.904842 10.627424 9.395441 8.354291 29 C 10.780181 11.772920 11.622208 10.444005 9.319463 30 C 10.267456 11.363557 11.376840 10.291311 9.073644 31 C 8.911893 10.034646 10.110747 9.076582 7.823974 32 H 7.865413 8.297455 8.021021 7.270879 6.783128 33 H 9.012754 9.970618 10.030408 9.139882 8.091194 34 H 5.029798 5.920521 5.767945 4.661179 3.470792 35 H 6.797956 8.064100 8.383657 7.524503 6.151329 36 H 2.940046 4.261538 5.278859 5.290427 4.290534 37 H 1.085433 2.135516 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144950 1.084695 41 H 8.174248 8.951515 8.567814 7.305560 6.341038 42 H 11.858747 12.839024 12.658808 11.460793 10.359806 43 H 11.003312 12.152293 12.248381 11.207903 9.956666 44 H 7.008979 8.164318 8.484998 7.726787 6.498045 45 H 5.334375 6.431909 6.740069 6.042513 4.861869 46 H 6.414693 7.393624 7.255637 6.089188 4.861866 47 H 6.811106 7.960426 8.092333 7.110061 5.798241 48 H 7.818068 8.910432 8.888889 7.764417 6.488260 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507273 5.412187 6.187496 6.972798 7.047334 33 H 3.029416 3.508807 3.876254 3.858911 3.416969 34 H 3.192587 3.612351 4.998959 5.878808 5.632095 35 H 2.761867 4.048083 5.009126 5.062324 4.101982 36 H 7.271814 8.289962 9.586954 10.019028 9.199573 37 H 8.272354 9.073373 10.446758 11.099621 10.461937 38 H 9.975252 10.539581 11.924872 12.764230 12.310573 39 H 8.075258 8.096827 9.378980 10.520025 10.510160 40 H 5.840301 6.067388 7.410412 8.422135 8.265141 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383488 2.165421 1.084906 44 H 2.739428 3.977593 4.907961 4.960368 4.030942 45 H 3.453172 4.465096 5.683942 6.108617 5.413808 46 H 3.330034 3.685495 4.786084 5.491237 5.257725 47 H 4.009207 4.748960 5.679614 6.002467 5.433545 48 H 2.665092 3.207630 3.966946 4.283535 3.885935 31 32 33 34 35 31 C 0.000000 32 H 6.363705 0.000000 33 H 2.966034 4.162851 0.000000 34 H 4.428286 4.985633 4.936321 0.000000 35 H 2.822194 7.099959 4.713778 3.478328 0.000000 36 H 7.829353 8.731996 8.488218 5.171440 5.219358 37 H 9.082483 8.325773 9.186840 5.558677 6.815439 38 H 10.966870 9.046347 10.806816 6.942779 8.936763 39 H 9.374292 7.324009 9.421185 4.961539 8.060670 40 H 7.073780 6.435837 7.515850 2.703057 5.604245 41 H 3.371248 5.057580 4.094086 3.176231 4.531430 42 H 3.392062 7.729890 4.620960 6.934223 6.071510 43 H 2.137773 7.851777 3.940321 6.552803 4.572821 44 H 2.797355 5.163324 2.684242 3.641854 2.564908 45 H 4.096417 4.613600 3.793022 2.552827 3.055640 46 H 4.260104 7.310223 6.158672 2.615572 3.063796 47 H 4.433333 8.529888 6.745870 3.862379 2.517328 48 H 3.079620 7.764987 5.621539 3.717257 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324855 0.000000 38 H 4.726965 2.462525 0.000000 39 H 6.304204 4.963924 4.307898 0.000000 40 H 4.757354 4.302272 4.962781 2.477742 0.000000 41 H 8.185448 8.731987 9.991570 7.243214 5.377452 42 H 11.087161 12.184145 13.834818 11.494580 9.442854 43 H 9.714936 11.114591 13.068605 11.478525 9.188242 44 H 5.965964 7.011569 8.965274 8.253418 6.074700 45 H 4.771305 5.428307 7.243959 6.627400 4.575236 46 H 5.813992 6.860850 8.424721 6.308641 3.967731 47 H 5.432693 7.011847 8.900474 7.515345 5.116993 48 H 6.732079 8.111634 9.907422 8.018032 5.634596 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523287 0.000000 44 H 4.465623 5.956982 4.509838 0.000000 45 H 4.539656 7.164244 6.067671 1.773165 0.000000 46 H 3.523846 6.455151 6.092755 4.758790 4.400553 47 H 4.916983 6.925713 6.014404 4.911372 4.844928 48 H 3.563092 5.188418 4.586175 4.420195 4.745672 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327058 0.0737501 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8660469341 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8116404558 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.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 4.11D-15 for 1871. Iteration 1 A*A^-1 deviation from orthogonality is 4.86D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1871. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2232 1106. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000233 -0.000002994 -0.000001902 2 9 -0.000000638 -0.000001538 -0.000000927 3 9 0.000002010 0.000002643 0.000001366 4 8 0.000000554 0.000000804 0.000000458 5 7 -0.000001938 0.000000490 0.000000913 6 7 -0.000002466 0.000001518 0.000001419 7 7 -0.000002867 0.000002321 0.000002106 8 7 0.000000569 -0.000000947 -0.000000635 9 7 0.000000182 0.000001956 0.000001299 10 6 -0.000002679 0.000002225 0.000001660 11 6 -0.000002233 0.000001116 0.000000970 12 6 -0.000001392 -0.000000207 0.000000139 13 6 0.000000075 -0.000000250 -0.000000045 14 6 0.000000757 -0.000001300 -0.000000982 15 6 0.000002294 -0.000001236 -0.000001231 16 6 0.000000350 -0.000001520 -0.000001041 17 6 -0.000000301 -0.000002593 -0.000001514 18 6 -0.000000052 -0.000001335 -0.000000954 19 6 0.000000036 0.000001409 0.000000799 20 6 0.000000032 -0.000000670 -0.000000499 21 6 -0.000000680 -0.000001103 -0.000000418 22 6 -0.000000810 -0.000000320 -0.000000074 23 6 0.000000185 0.000000669 0.000000407 24 6 0.000000831 0.000001087 0.000000538 25 6 0.000000804 0.000000416 0.000000094 26 6 0.000000547 0.000000146 0.000000022 27 6 0.000001080 0.000001258 0.000000638 28 6 0.000001634 0.000001600 0.000000533 29 6 0.000001042 0.000000843 0.000000457 30 6 0.000000418 -0.000000212 -0.000000212 31 6 0.000000335 -0.000000550 -0.000000533 32 1 -0.000003031 0.000003026 0.000002495 33 1 -0.000002318 0.000000674 0.000000823 34 1 0.000000468 0.000000555 0.000000039 35 1 0.000000388 -0.000002021 -0.000001310 36 1 -0.000000740 -0.000003132 -0.000001898 37 1 -0.000001298 -0.000001898 -0.000000973 38 1 -0.000001235 -0.000000686 -0.000000217 39 1 0.000001380 0.000001945 0.000000973 40 1 0.000001334 0.000000706 0.000000239 41 1 0.000001489 0.000001817 0.000000932 42 1 0.000001377 0.000001134 0.000000481 43 1 0.000000183 -0.000000825 -0.000000545 44 1 -0.000001799 -0.000001061 -0.000000222 45 1 -0.000001690 -0.000000664 -0.000000136 46 1 0.000002714 -0.000000433 -0.000000754 47 1 0.000002742 -0.000001899 -0.000001706 48 1 0.000002592 -0.000000960 -0.000001073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003132 RMS 0.000001348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000222 RMS 0.000000052 Search for a local minimum. Step number 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= -2.64D-11 DEPred=-1.12D-11 R= 2.36D+00 Trust test= 2.36D+00 RLast= 6.88D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-3.32065473D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.39759559D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001630 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 -0.00000 0.00000 -0.00000 -0.00000 3.27922 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R4 2.54429 -0.00000 0.00000 -0.00000 -0.00000 2.54428 R5 2.65515 -0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.84976 -0.00000 0.00000 -0.00000 -0.00000 1.84976 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54119 0.00000 0.00000 0.00000 0.00000 2.54119 R9 2.72580 -0.00000 0.00000 -0.00000 -0.00000 2.72580 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49830 -0.00000 0.00000 -0.00000 -0.00000 2.49830 R13 2.46475 0.00000 0.00000 0.00000 0.00000 2.46475 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 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2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65140 0.00000 0.00000 0.00000 0.00000 2.65140 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64971 0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 0.00000 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 1.56443 -0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85047 -0.00000 0.00000 -0.00000 -0.00000 1.85047 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11243 -0.00000 0.00000 -0.00000 -0.00000 2.11243 A5 2.25108 0.00000 0.00000 0.00000 0.00000 2.25108 A6 1.78642 -0.00000 0.00000 -0.00000 -0.00000 1.78642 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96125 -0.00000 0.00000 -0.00000 -0.00000 1.96125 A9 2.01067 0.00000 0.00000 0.00000 0.00000 2.01067 A10 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A11 2.15103 0.00000 0.00000 0.00000 0.00000 2.15103 A12 1.92756 -0.00000 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 1.94258 -0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90267 0.00000 0.00000 0.00000 0.00000 1.90267 A17 1.86640 0.00000 0.00000 -0.00000 -0.00000 1.86640 A18 1.93474 0.00000 0.00000 0.00000 0.00000 1.93475 A19 1.91788 0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89779 -0.00000 0.00000 -0.00000 -0.00000 1.89779 A21 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0.00000 0.01492 D29 -3.13811 -0.00000 0.00000 0.00000 0.00000 -3.13811 D30 0.94447 -0.00000 0.00000 -0.00001 -0.00001 0.94447 D31 3.06677 -0.00000 0.00000 -0.00001 -0.00001 3.06676 D32 -1.10333 0.00000 0.00000 -0.00001 -0.00001 -1.10334 D33 3.06534 0.00000 0.00000 -0.00000 -0.00000 3.06533 D34 -1.09555 -0.00000 0.00000 -0.00001 -0.00001 -1.09556 D35 1.01754 0.00000 0.00000 -0.00000 -0.00000 1.01753 D36 -1.11964 0.00000 0.00000 -0.00000 -0.00000 -1.11965 D37 1.00265 -0.00000 0.00000 -0.00001 -0.00001 1.00265 D38 3.11574 0.00000 0.00000 -0.00000 -0.00000 3.11574 D39 -1.04046 -0.00000 0.00000 -0.00000 -0.00000 -1.04046 D40 1.07889 -0.00000 0.00000 -0.00000 -0.00000 1.07889 D41 -3.13813 -0.00000 0.00000 -0.00000 -0.00000 -3.13813 D42 3.12861 0.00000 0.00000 0.00000 0.00000 3.12862 D43 -1.03522 0.00000 0.00000 0.00000 0.00000 -1.03522 D44 1.03095 0.00000 0.00000 0.00000 0.00000 1.03095 D45 1.03260 -0.00000 0.00000 -0.00000 -0.00000 1.03260 D46 -3.13124 -0.00000 0.00000 -0.00000 -0.00000 -3.13124 D47 -1.06507 -0.00000 0.00000 -0.00000 -0.00000 -1.06507 D48 -0.03453 0.00000 0.00000 0.00000 0.00000 -0.03453 D49 -3.13706 -0.00000 0.00000 0.00000 0.00000 -3.13706 D50 2.04049 -0.00000 0.00000 0.00000 0.00000 2.04050 D51 -1.06204 -0.00000 0.00000 0.00000 0.00000 -1.06204 D52 -2.14175 0.00000 0.00000 0.00001 0.00001 -2.14174 D53 1.03891 0.00000 0.00000 0.00000 0.00000 1.03891 D54 1.00596 -0.00000 0.00000 -0.00000 -0.00000 1.00596 D55 3.10245 -0.00000 0.00000 -0.00000 -0.00000 3.10245 D56 -1.08632 -0.00000 0.00000 -0.00000 -0.00000 -1.08632 D57 -1.11346 0.00000 0.00000 -0.00000 -0.00000 -1.11346 D58 0.98303 0.00000 0.00000 -0.00000 -0.00000 0.98303 D59 3.07745 0.00000 0.00000 -0.00000 -0.00000 3.07744 D60 3.09214 0.00000 0.00000 -0.00000 -0.00000 3.09214 D61 -1.09455 0.00000 0.00000 -0.00000 -0.00000 -1.09455 D62 0.99986 -0.00000 0.00000 -0.00000 -0.00000 0.99986 D63 2.33845 0.00000 0.00000 0.00001 0.00001 2.33846 D64 -0.80503 0.00000 0.00000 0.00000 0.00000 -0.80503 D65 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-0.00000 -3.10352 D102 0.03242 -0.00000 0.00000 -0.00000 -0.00000 0.03241 D103 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D104 3.13693 0.00000 0.00000 0.00000 0.00000 3.13693 D105 -0.02773 0.00000 0.00000 0.00000 0.00000 -0.02773 D106 3.10240 0.00000 0.00000 0.00000 0.00000 3.10241 D107 -3.13141 -0.00000 0.00000 -0.00000 -0.00000 -3.13141 D108 -0.00128 -0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.13922 0.00000 0.00000 0.00000 0.00000 3.13922 D110 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D111 0.00334 0.00000 0.00000 0.00000 0.00000 0.00334 D112 -3.13584 -0.00000 0.00000 -0.00000 -0.00000 -3.13584 D113 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D114 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D115 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 D116 3.14016 0.00000 0.00000 0.00000 0.00000 3.14016 D117 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D120 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D121 3.13079 0.00000 0.00000 0.00000 0.00000 3.13079 D122 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D123 -0.00976 0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-7.742053D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995443 7.984297 6.706313 2 9 0 -2.014304 10.796743 2.824211 3 9 0 2.463725 9.476346 0.054269 4 8 0 1.049213 8.394198 4.507365 5 7 0 1.083040 11.160033 5.095513 6 7 0 2.108692 10.875572 5.924560 7 7 0 2.700876 12.490033 4.453934 8 7 0 -0.529431 7.361502 6.476604 9 7 0 3.814989 4.264238 11.912595 10 6 0 3.051106 11.699980 5.501677 11 6 0 1.454083 12.114985 4.224472 12 6 0 -0.144467 10.404111 5.144606 13 6 0 -0.084092 9.167664 4.204840 14 6 0 -1.387655 8.322022 4.372605 15 6 0 -1.376630 7.099758 3.447387 16 6 0 -1.519683 7.874241 5.800090 17 6 0 -2.201416 7.296717 8.061958 18 6 0 -0.888168 7.035722 7.764633 19 6 0 3.016089 4.736460 11.211060 20 6 0 0.111763 6.450626 8.664182 21 6 0 -0.089865 6.417287 10.052422 22 6 0 0.857261 5.852834 10.892010 23 6 0 2.034530 5.316024 10.349379 24 6 0 2.251862 5.351055 8.964600 25 6 0 1.295157 5.914816 8.134204 26 6 0 0.062854 9.644522 2.768858 27 6 0 1.203643 9.323506 2.033383 28 6 0 1.350562 9.800487 0.738763 29 6 0 0.394171 10.599681 0.128423 30 6 0 -0.749349 10.926288 0.851618 31 6 0 -0.894019 10.448224 2.145029 32 1 0 4.024364 11.736123 5.972277 33 1 0 0.792809 12.501730 3.462251 34 1 0 0.850014 7.941968 5.352324 35 1 0 -2.242500 8.956748 4.125405 36 1 0 -2.739549 7.104408 8.979627 37 1 0 -0.985694 6.851835 10.484654 38 1 0 0.697472 5.832384 11.965092 39 1 0 3.163836 4.934678 8.549076 40 1 0 1.454576 5.937079 7.061519 41 1 0 1.972600 8.706125 2.481036 42 1 0 0.543378 10.955652 -0.885233 43 1 0 -1.529826 11.547841 0.425533 44 1 0 -0.974923 11.057096 4.874121 45 1 0 -0.276427 10.078954 6.177752 46 1 0 -0.498373 6.482906 3.651087 47 1 0 -2.273732 6.494762 3.601390 48 1 0 -1.346478 7.412753 2.400484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893179 0.000000 3 F 8.733752 5.428514 0.000000 4 O 4.621973 4.241504 4.796035 0.000000 5 N 5.414240 3.858022 5.491378 2.827879 0.000000 6 N 5.918006 5.159212 6.045179 3.047647 1.349147 7 N 7.604138 5.268410 5.338127 4.416640 2.190415 8 N 2.553793 5.229312 7.394453 2.726991 4.351587 9 N 9.344848 12.619548 13.023512 8.918717 10.074131 10 C 7.198486 5.800261 5.913021 3.990542 2.080815 11 C 6.558994 3.965880 5.037101 3.753426 1.344738 12 C 4.052467 3.005774 5.794389 2.422953 1.442429 13 C 4.016677 2.878498 4.879948 1.405044 2.474879 14 C 2.853986 2.985708 5.900306 2.441658 3.831610 15 C 3.744805 3.802982 5.648871 2.946836 5.025149 16 C 1.735287 4.200181 7.172778 2.922451 4.250532 17 C 1.714940 6.302316 9.520368 4.940262 5.874747 18 C 2.541740 6.310407 8.754516 4.026003 5.293374 19 C 8.184114 11.505265 12.134481 7.885885 9.077383 20 C 3.979966 7.583808 9.424294 4.683526 5.988096 21 C 4.700463 8.667764 10.762980 5.996110 6.959906 22 C 6.075074 9.888250 11.539809 6.874523 7.862360 23 C 6.759604 10.151822 11.112236 6.676461 7.915862 24 C 6.290313 9.249869 9.821249 5.529379 7.076737 25 C 4.973014 7.936105 8.907042 4.400203 6.065553 26 C 5.254815 2.375976 3.627872 2.357673 2.958188 27 C 6.423556 3.626433 2.351183 2.647272 3.572676 28 C 7.602496 4.082149 1.346378 4.033710 4.571783 29 C 7.848462 3.620339 2.355936 4.946551 5.045842 30 C 6.926594 2.346916 3.614131 4.796957 4.628492 31 C 5.593946 1.355652 4.073115 3.684536 3.622264 32 H 7.993291 6.874464 6.524186 4.708073 3.122816 33 H 6.729189 3.345737 4.853787 4.246154 2.133525 34 H 4.077084 4.769214 5.746979 0.978850 3.236694 35 H 2.858964 2.265118 6.244412 3.361210 4.105459 36 H 2.451049 7.214462 10.600102 6.001617 6.793130 37 H 4.426897 8.677714 11.295108 6.499824 7.202990 38 H 6.776659 10.749619 12.580375 7.893308 8.701932 39 H 7.115663 9.692832 9.658087 5.724975 7.416997 40 H 4.911206 7.321491 7.914945 3.567276 5.593073 41 H 6.561666 4.514848 2.592999 2.248545 3.694384 42 H 8.887282 4.508544 2.599758 5.991413 6.008522 43 H 7.368519 2.559790 4.514131 5.766997 5.365276 44 H 4.108713 2.313056 6.128135 3.364916 2.072395 45 H 3.472752 3.844694 6.735623 2.717704 2.046491 46 H 4.221841 4.646607 5.538214 2.604088 5.144196 47 H 3.518541 4.379309 6.626870 3.933270 5.938440 48 H 4.646065 3.475187 4.927554 3.337891 5.216114 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428672 6.389672 0.000000 9 N 9.081726 11.159595 7.616891 0.000000 10 C 1.321598 1.358164 5.709038 9.847519 0.000000 11 C 2.203397 1.322046 5.621569 11.239010 2.086615 12 C 2.430500 3.595007 3.343634 9.958966 3.466765 13 C 3.268437 4.342375 2.936232 9.932567 4.233659 14 C 4.599307 5.839093 2.466974 10.019210 5.691045 15 C 5.704439 6.833319 3.156329 10.327286 6.707234 16 C 4.710476 6.397718 1.304290 8.879952 5.968035 17 C 5.996141 8.001302 2.305012 7.760184 7.316608 18 C 5.206870 7.320620 1.376171 6.856121 6.511080 19 C 8.152249 10.289607 6.471216 1.163350 9.004937 20 C 5.574352 7.804110 2.454857 5.389467 6.796830 21 C 6.461363 8.718345 3.724411 4.831536 7.647341 22 C 7.174227 9.428687 4.867731 3.509043 8.249713 23 C 7.105850 9.309495 5.075063 2.592283 8.080132 24 C 6.307348 8.456520 4.238822 3.509303 7.275952 25 C 5.491217 7.665110 2.858261 4.832204 6.594064 26 C 3.957195 4.230316 4.394356 11.253173 4.541239 27 C 4.285940 4.257660 5.157054 11.402374 4.592364 28 C 5.350052 4.781161 6.511976 12.711332 5.402339 29 C 6.050694 5.253985 7.185975 13.809653 6.094409 30 C 5.822861 5.227431 6.663072 13.695302 6.055172 31 C 4.846004 4.735324 5.331353 12.482859 5.328976 32 H 2.100625 2.150666 6.334722 9.547789 1.081667 33 H 3.230928 2.150416 6.103817 12.181877 3.146738 34 H 3.243109 4.991762 1.871848 8.084178 4.357725 35 H 5.084458 6.085146 3.317763 10.924887 6.118963 36 H 6.860069 8.892979 3.349007 7.722100 8.169890 37 H 6.823499 9.041551 4.066005 5.637484 8.039298 38 H 7.994581 10.235009 5.828122 3.490093 9.041240 39 H 6.579942 8.606271 4.881068 3.490952 7.420826 40 H 5.109722 7.161981 2.511452 5.648263 6.180052 41 H 4.072208 4.329050 4.902319 10.586740 4.387552 42 H 6.987839 5.959516 8.262292 14.807527 6.901836 43 H 6.627975 5.917312 7.425744 14.614051 6.839248 44 H 3.262676 3.967538 4.052633 10.891569 4.125049 45 H 2.527350 4.201093 2.745518 9.134496 3.762616 46 H 5.591152 6.853125 2.959128 9.580193 6.575815 47 H 6.617723 7.836889 3.472849 10.541532 7.685003 48 H 6.028965 6.810029 4.157516 11.270942 6.880149 11 12 13 14 15 11 C 0.000000 12 C 2.515771 0.000000 13 C 3.324616 1.554222 0.000000 14 C 4.741728 2.544916 1.562860 0.000000 15 C 5.811136 3.913761 2.553552 1.532997 0.000000 16 C 5.413850 2.953155 2.505731 1.501884 2.481028 17 C 7.162729 4.732640 4.781304 3.914689 4.691837 18 C 6.619502 4.331707 4.226564 3.661955 4.345263 19 C 10.280804 8.883314 8.850639 8.888965 9.227990 20 C 7.321053 5.299351 5.225551 4.916098 5.463665 21 C 8.295333 6.323323 6.462107 6.129650 6.763729 22 C 9.166613 7.399340 7.522797 7.323878 7.871944 23 C 9.169367 7.597784 7.555068 7.514600 7.902862 24 C 8.297953 6.772602 6.532879 6.569563 6.831074 25 C 7.331669 5.582472 5.284245 5.209775 5.523476 26 C 3.187086 2.502826 1.520208 2.534756 3.001390 27 C 3.557520 3.558766 2.529382 3.631769 3.688125 28 C 4.185425 4.691580 3.804259 4.784192 4.697675 29 C 4.494127 5.048809 4.347020 5.135728 5.138162 30 C 4.200507 4.366726 3.844402 4.425718 4.666243 31 C 3.551867 3.092125 2.557076 3.118734 3.625089 32 H 3.131246 4.454038 5.157540 6.595831 7.552595 33 H 1.080664 2.847597 3.526526 4.801367 5.821339 34 H 4.364748 2.663510 1.921354 2.472135 3.048942 35 H 4.863024 2.745063 2.170144 1.093044 2.158205 36 H 8.081085 5.685937 5.840126 4.953267 5.697653 37 H 8.534819 6.468573 6.753666 6.299220 7.052476 38 H 9.998038 8.254005 8.482715 8.257840 8.857734 39 H 8.554663 7.242236 6.880377 7.045075 7.164540 40 H 6.798188 5.117214 4.578733 4.582193 4.735980 41 H 3.863775 3.802596 2.722958 3.875162 3.838175 42 H 5.318132 6.093955 5.431341 6.189487 6.109496 43 H 4.863877 5.049454 4.694524 5.099558 5.379638 44 H 2.727865 1.090508 2.193506 2.811138 4.225809 45 H 3.309894 1.091115 2.181702 2.753215 4.188192 46 H 5.988420 4.210902 2.772399 2.166508 1.092399 47 H 6.772868 4.711506 3.507575 2.172276 1.092945 48 H 5.768974 4.233587 2.815854 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726416 6.610153 5.692775 0.000000 20 C 3.590448 2.535615 1.466761 4.226117 0.000000 21 C 4.716929 3.032160 2.500745 3.716796 1.403202 22 C 5.971900 4.410159 3.771767 2.451249 2.424116 23 C 6.314502 5.205639 4.263852 1.428932 2.797185 24 C 5.532192 4.942879 3.760028 2.451194 2.424734 25 C 4.148585 3.760438 2.481919 3.717147 1.402993 26 C 3.850544 6.217397 5.715598 10.202032 6.705089 27 C 4.868773 7.214292 6.515893 10.419007 7.308429 28 C 6.129091 8.515550 7.875194 11.751058 8.693012 29 C 6.577132 8.977061 8.523961 12.809241 9.494924 30 C 5.864792 8.201908 7.933824 12.641620 9.044845 31 C 4.514014 6.830178 6.574585 11.406407 7.713089 32 H 6.758716 7.926881 7.031308 8.800952 7.105722 33 H 5.676862 7.564050 7.156355 11.193142 8.008731 34 H 2.412580 4.131548 3.108343 7.020824 3.706416 35 H 2.121051 4.272452 4.332268 9.781110 5.694181 36 H 3.491442 1.081058 2.215522 6.611645 2.942264 37 H 4.824478 2.746881 2.727973 4.584402 2.163215 38 H 6.862376 5.077626 4.648240 2.673125 3.409001 39 H 6.175216 5.882383 4.631249 2.673440 3.409764 40 H 3.766964 4.026881 2.681387 4.593311 2.152999 41 H 4.889191 7.110242 6.236236 9.646784 6.839685 42 H 7.644924 10.048579 9.603925 13.824361 10.567539 43 H 6.510092 8.765733 8.639059 13.542077 9.826075 44 H 3.359278 5.080063 4.953185 9.799766 6.063416 45 H 2.559116 3.872552 3.486213 8.044694 4.415630 46 H 2.756283 4.797752 4.168790 8.517906 5.050191 47 H 2.702931 4.532663 4.420975 9.432970 5.596820 48 H 3.435155 5.726838 5.396879 10.189249 6.502774 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967979 8.999643 8.949174 7.849385 6.649527 27 C 8.626949 9.520547 9.268553 8.057351 6.989102 28 C 10.013247 10.904848 10.627425 9.395434 8.354283 29 C 10.780189 11.772927 11.622209 10.443999 9.319456 30 C 10.267464 11.363565 11.376841 10.291306 9.073639 31 C 8.911902 10.034653 10.110749 9.076578 7.823969 32 H 7.865398 8.297434 8.020981 7.270823 6.783076 33 H 9.012764 9.970621 10.030392 9.139849 8.091164 34 H 5.029806 5.920528 5.767948 4.661175 3.470786 35 H 6.797958 8.064102 8.383658 7.524502 6.151328 36 H 2.940043 4.261536 5.278861 5.290431 4.290539 37 H 1.085433 2.135515 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144949 1.084694 41 H 8.174254 8.951521 8.567815 7.305552 6.341028 42 H 11.858754 12.839031 12.658809 11.460787 10.359799 43 H 11.003321 12.152301 12.248383 11.207899 9.956661 44 H 7.008991 8.164327 8.484997 7.726776 6.498034 45 H 5.334386 6.431918 6.740066 6.042500 4.861854 46 H 6.414692 7.393625 7.255641 6.089196 4.861873 47 H 6.811101 7.960423 8.092337 7.110070 5.798250 48 H 7.818068 8.910433 8.888893 7.764423 6.488265 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507291 5.412215 6.187533 6.972835 7.047363 33 H 3.029400 3.508783 3.876234 3.858901 3.416969 34 H 3.192586 3.612349 4.998958 5.878807 5.632094 35 H 2.761867 4.048081 5.009124 5.062324 4.101983 36 H 7.271815 8.289961 9.586953 10.019029 9.199576 37 H 8.272367 9.073385 10.446770 11.099634 10.461950 38 H 9.975263 10.539591 11.924883 12.764241 12.310584 39 H 8.075248 8.096815 9.378968 10.520014 10.510150 40 H 5.840288 6.067372 7.410397 8.422122 8.265130 41 H 2.147221 1.082981 2.149436 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383488 2.165420 1.084906 44 H 2.739431 3.977596 4.907966 4.960372 4.030946 45 H 3.453173 4.465098 5.683946 6.108620 5.413810 46 H 3.330033 3.685489 4.786077 5.491232 5.257724 47 H 4.009206 4.748954 5.679608 6.002463 5.433545 48 H 2.665091 3.207624 3.966940 4.283530 3.885934 31 32 33 34 35 31 C 0.000000 32 H 6.363725 0.000000 33 H 2.966033 4.162851 0.000000 34 H 4.428285 4.985625 4.936301 0.000000 35 H 2.822196 7.099961 4.713785 3.478326 0.000000 36 H 7.829356 8.731979 8.488231 5.171440 5.219358 37 H 9.082497 8.325773 9.186867 5.558689 6.815443 38 H 10.966881 9.046336 10.806830 6.942789 8.936766 39 H 9.374283 7.323937 9.421137 4.961531 8.060668 40 H 7.073769 6.435773 7.515804 2.703040 5.604243 41 H 3.371248 5.057607 4.094058 3.176229 4.531427 42 H 3.392061 7.729932 4.620952 6.934222 6.071509 43 H 2.137773 7.851805 3.940330 6.552802 4.572824 44 H 2.797358 5.163322 2.684254 3.641853 2.564915 45 H 4.096418 4.613593 3.793027 2.552824 3.055637 46 H 4.260105 7.310223 6.158656 2.615572 3.063796 47 H 4.433335 8.529888 6.745865 3.862378 2.517328 48 H 3.079621 7.764997 5.621529 3.717257 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324846 0.000000 38 H 4.726962 2.462525 0.000000 39 H 6.304209 4.963924 4.307898 0.000000 40 H 4.757361 4.302272 4.962781 2.477741 0.000000 41 H 8.185446 8.731998 9.991580 7.243201 5.377434 42 H 11.087162 12.184158 13.834829 11.494568 9.442840 43 H 9.714939 11.114605 13.068616 11.478516 9.188232 44 H 5.965972 7.011591 8.965289 8.253400 6.074681 45 H 4.771309 5.428329 7.243973 6.627379 4.575210 46 H 5.813989 6.860847 8.424720 6.308651 3.967743 47 H 5.432687 7.011837 8.900467 7.515358 5.117010 48 H 6.732076 8.111633 9.907423 8.018040 5.634604 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465626 5.956987 4.509843 0.000000 45 H 4.539658 7.164248 6.067674 1.773165 0.000000 46 H 3.523838 6.455145 6.092754 4.758794 4.400552 47 H 4.916976 6.925708 6.014405 4.911379 4.844925 48 H 3.563085 5.188413 4.586175 4.420201 4.745671 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327057 0.0737501 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8659630981 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8115566466 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.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 3.22D-15 for 71. Iteration 1 A*A^-1 deviation from orthogonality is 4.57D-15 for 1327 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1858. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3135 813. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000187 -0.000003036 -0.000001833 2 9 -0.000000420 -0.000001633 -0.000000897 3 9 0.000002193 0.000002621 0.000001248 4 8 0.000000677 0.000000715 0.000000318 5 7 -0.000002160 0.000000800 0.000000752 6 7 -0.000002078 0.000001345 0.000001263 7 7 -0.000002756 0.000001982 0.000001786 8 7 0.000000385 -0.000000856 -0.000000659 9 7 0.000000062 0.000002001 0.000001161 10 6 -0.000002730 0.000002449 0.000002071 11 6 -0.000002460 0.000001208 0.000001284 12 6 -0.000001455 -0.000000485 -0.000000077 13 6 0.000000181 -0.000000129 -0.000000182 14 6 0.000000785 -0.000001286 -0.000000956 15 6 0.000002288 -0.000001076 -0.000001074 16 6 0.000000335 -0.000001696 -0.000001153 17 6 -0.000000405 -0.000002508 -0.000001626 18 6 0.000000022 -0.000001434 -0.000000772 19 6 0.000000336 0.000001290 0.000001089 20 6 0.000000030 -0.000000678 -0.000000383 21 6 -0.000000718 -0.000001009 -0.000000694 22 6 -0.000000680 -0.000000366 -0.000000116 23 6 -0.000000062 0.000000755 0.000000402 24 6 0.000000784 0.000001100 0.000000428 25 6 0.000000707 0.000000418 0.000000130 26 6 0.000000442 0.000000204 0.000000022 27 6 0.000001265 0.000001261 0.000000530 28 6 0.000001316 0.000001588 0.000000890 29 6 0.000001186 0.000000869 0.000000280 30 6 0.000000502 -0.000000232 -0.000000238 31 6 0.000000037 -0.000000535 -0.000000286 32 1 -0.000003001 0.000003059 0.000002469 33 1 -0.000002297 0.000000717 0.000000872 34 1 0.000000610 0.000000375 0.000000304 35 1 0.000000325 -0.000001948 -0.000001344 36 1 -0.000000653 -0.000003147 -0.000001875 37 1 -0.000001276 -0.000001871 -0.000000962 38 1 -0.000001209 -0.000000675 -0.000000187 39 1 0.000001391 0.000001897 0.000000998 40 1 0.000001326 0.000000693 0.000000204 41 1 0.000001432 0.000001861 0.000000903 42 1 0.000001355 0.000001147 0.000000493 43 1 0.000000132 -0.000000814 -0.000000546 44 1 -0.000001872 -0.000000992 -0.000000399 45 1 -0.000001719 -0.000000602 -0.000000063 46 1 0.000002713 -0.000000433 -0.000000764 47 1 0.000002719 -0.000001953 -0.000001728 48 1 0.000002601 -0.000000962 -0.000001084 ------------------------------------------------------------------- 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 0.000000233 RMS 0.000000049 Search for a local minimum. Step number 243 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 243 DE= 4.68D-11 DEPred=-7.74D-12 R=-6.05D+00 Trust test=-6.05D+00 RLast= 5.83D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-4.15855049D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.39759527D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002282 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 0.00000 0.00000 0.00000 0.00000 3.27922 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R4 2.54428 0.00000 0.00000 0.00000 0.00000 2.54429 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.84976 0.00000 0.00000 0.00000 0.00000 1.84976 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54119 -0.00000 0.00000 -0.00000 -0.00000 2.54119 R9 2.72580 0.00000 0.00000 0.00000 0.00000 2.72580 R10 2.49746 0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49830 0.00000 0.00000 0.00000 0.00000 2.49830 R13 2.46475 -0.00000 0.00000 -0.00000 -0.00000 2.46475 R14 2.60059 0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70029 0.00000 0.00000 0.00000 0.00000 2.70029 R33 2.65167 -0.00000 0.00000 -0.00000 -0.00000 2.65167 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 -0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65140 0.00000 0.00000 -0.00000 -0.00000 2.65140 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64971 0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 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 1.56443 0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85047 0.00000 0.00000 0.00000 0.00000 1.85047 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11243 0.00000 0.00000 0.00000 0.00000 2.11244 A5 2.25108 -0.00000 0.00000 -0.00000 -0.00000 2.25108 A6 1.78642 0.00000 0.00000 0.00000 0.00000 1.78642 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96125 0.00000 0.00000 0.00000 0.00000 1.96125 A9 2.01067 -0.00000 0.00000 0.00000 0.00000 2.01067 A10 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15103 0.00000 0.00000 -0.00000 -0.00000 2.15103 A12 1.92756 0.00000 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 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90267 -0.00000 0.00000 -0.00000 -0.00000 1.90267 A17 1.86640 -0.00000 0.00000 0.00000 0.00000 1.86640 A18 1.93475 -0.00000 0.00000 -0.00000 -0.00000 1.93474 A19 1.91788 -0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89779 0.00000 0.00000 0.00000 0.00000 1.89779 A21 1.91674 0.00000 0.00000 0.00000 0.00000 1.91674 A22 1.93029 0.00000 0.00000 0.00000 0.00000 1.93029 A23 1.87349 0.00000 0.00000 0.00000 0.00000 1.87349 A24 1.91044 -0.00000 0.00000 -0.00000 -0.00000 1.91044 A25 1.90219 -0.00000 0.00000 -0.00000 -0.00000 1.90219 A26 1.93024 0.00000 0.00000 0.00000 0.00000 1.93024 A27 1.93973 0.00000 0.00000 -0.00000 -0.00000 1.93973 A28 1.91418 -0.00000 0.00000 -0.00000 -0.00000 1.91418 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91405 0.00000 0.00000 0.00000 0.00000 1.91406 A31 1.90935 0.00000 0.00000 0.00000 0.00000 1.90935 A32 1.89582 -0.00000 0.00000 0.00000 0.00000 1.89582 A33 1.92139 -0.00000 0.00000 0.00000 0.00000 1.92139 A34 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A35 1.92829 -0.00000 0.00000 0.00000 0.00000 1.92829 A36 1.89764 -0.00000 0.00000 -0.00000 -0.00000 1.89764 A37 1.89452 -0.00000 0.00000 -0.00000 -0.00000 1.89452 A38 1.89240 -0.00000 0.00000 -0.00000 -0.00000 1.89240 A39 1.98203 -0.00000 0.00000 -0.00000 -0.00000 1.98203 A40 2.15581 0.00000 0.00000 0.00000 0.00000 2.15582 A41 2.14534 0.00000 0.00000 -0.00000 -0.00000 2.14534 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10815 0.00000 0.00000 0.00000 0.00000 2.10815 A44 2.24822 -0.00000 0.00000 -0.00000 -0.00000 2.24822 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08372 -0.00000 0.00000 -0.00000 -0.00000 2.08372 A47 2.20894 0.00000 0.00000 0.00000 0.00000 2.20894 A48 2.11562 -0.00000 0.00000 0.00000 0.00000 2.11562 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07813 0.00000 0.00000 0.00000 0.00000 2.07813 A51 2.10696 0.00000 0.00000 -0.00000 -0.00000 2.10696 A52 2.09791 0.00000 0.00000 -0.00000 -0.00000 2.09791 A53 2.07814 -0.00000 0.00000 0.00000 0.00000 2.07814 A54 2.08860 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A55 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A56 2.09302 -0.00000 0.00000 0.00000 0.00000 2.09302 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09348 0.00000 0.00000 -0.00000 -0.00000 2.09348 A59 2.09722 -0.00000 0.00000 0.00000 0.00000 2.09722 A60 2.08824 -0.00000 0.00000 -0.00000 -0.00000 2.08824 A61 2.09302 -0.00000 0.00000 -0.00000 -0.00000 2.09302 A62 2.10192 0.00000 0.00000 0.00000 0.00000 2.10192 A63 2.10717 0.00000 0.00000 -0.00000 -0.00000 2.10717 A64 2.08254 0.00000 0.00000 -0.00000 -0.00000 2.08254 A65 2.09345 -0.00000 0.00000 0.00000 0.00000 2.09345 A66 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A67 2.13671 -0.00000 0.00000 -0.00000 -0.00000 2.13671 A68 2.04572 0.00000 0.00000 0.00000 0.00000 2.04572 A69 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A70 2.08747 0.00000 0.00000 0.00000 0.00000 2.08747 A71 2.10189 0.00000 0.00000 0.00000 0.00000 2.10189 A72 2.07048 -0.00000 0.00000 -0.00000 -0.00000 2.07048 A73 2.07697 -0.00000 0.00000 -0.00000 -0.00000 2.07697 A74 2.13573 0.00000 0.00000 0.00000 0.00000 2.13573 A75 2.06327 -0.00000 0.00000 -0.00000 -0.00000 2.06327 A76 2.10042 0.00000 0.00000 0.00000 0.00000 2.10042 A77 2.11950 0.00000 0.00000 0.00000 0.00000 2.11950 A78 2.08233 0.00000 0.00000 0.00000 0.00000 2.08233 A79 2.11929 0.00000 0.00000 0.00000 0.00000 2.11930 A80 2.08156 -0.00000 0.00000 -0.00000 -0.00000 2.08156 A81 2.08326 -0.00000 0.00000 -0.00000 -0.00000 2.08326 A82 2.05437 0.00000 0.00000 0.00000 0.00000 2.05437 A83 2.14550 -0.00000 0.00000 -0.00000 -0.00000 2.14550 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14206 0.00000 0.00000 0.00000 0.00000 3.14206 D1 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D2 3.14059 0.00000 0.00000 0.00001 0.00001 3.14060 D3 0.00746 -0.00000 0.00000 -0.00000 -0.00000 0.00746 D4 -3.10984 -0.00000 0.00000 0.00000 0.00000 -3.10984 D5 1.28385 -0.00000 0.00000 -0.00000 -0.00000 1.28385 D6 -0.82652 0.00000 0.00000 -0.00000 -0.00000 -0.82652 D7 -2.93370 -0.00000 0.00000 -0.00000 -0.00000 -2.93371 D8 0.00848 0.00000 0.00000 0.00000 0.00000 0.00848 D9 3.06138 0.00000 0.00000 -0.00000 -0.00000 3.06138 D10 -0.01004 0.00000 0.00000 0.00000 0.00000 -0.01004 D11 3.13976 0.00000 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0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.318049D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995440 7.984303 6.706316 2 9 0 -2.014303 10.796731 2.824211 3 9 0 2.463745 9.476366 0.054283 4 8 0 1.049216 8.394193 4.507369 5 7 0 1.083031 11.160039 5.095508 6 7 0 2.108700 10.875575 5.924533 7 7 0 2.700846 12.490060 4.453920 8 7 0 -0.529432 7.361494 6.476604 9 7 0 3.814983 4.264221 11.912592 10 6 0 3.051099 11.699997 5.501647 11 6 0 1.454052 12.115008 4.224475 12 6 0 -0.144469 10.404107 5.144607 13 6 0 -0.084088 9.167659 4.204843 14 6 0 -1.387652 8.322016 4.372605 15 6 0 -1.376623 7.099752 3.447387 16 6 0 -1.519682 7.874235 5.800090 17 6 0 -2.201414 7.296724 8.061962 18 6 0 -0.888168 7.035721 7.764635 19 6 0 3.016083 4.736446 11.211060 20 6 0 0.111761 6.450622 8.664183 21 6 0 -0.089852 6.417313 10.052426 22 6 0 0.857273 5.852857 10.892013 23 6 0 2.034525 5.316014 10.349379 24 6 0 2.251842 5.351014 8.964597 25 6 0 1.295139 5.914780 8.134201 26 6 0 0.062860 9.644519 2.768861 27 6 0 1.203654 9.323512 2.033391 28 6 0 1.350576 9.800498 0.738774 29 6 0 0.394183 10.599688 0.128431 30 6 0 -0.749342 10.926287 0.851622 31 6 0 -0.894014 10.448218 2.145031 32 1 0 4.024366 11.736142 5.972230 33 1 0 0.792762 12.501758 3.462271 34 1 0 0.850018 7.941962 5.352328 35 1 0 -2.242497 8.956741 4.125402 36 1 0 -2.739545 7.104419 8.979633 37 1 0 -0.985667 6.851888 10.484659 38 1 0 0.697497 5.832430 11.965098 39 1 0 3.163802 4.934612 8.549070 40 1 0 1.454546 5.937021 7.061514 41 1 0 1.972613 8.706134 2.481045 42 1 0 0.543393 10.955664 -0.885223 43 1 0 -1.529820 11.547837 0.425536 44 1 0 -0.974930 11.057084 4.874121 45 1 0 -0.276425 10.078951 6.177755 46 1 0 -0.498367 6.482901 3.651090 47 1 0 -2.273725 6.494755 3.601387 48 1 0 -1.346467 7.412746 2.400485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893171 0.000000 3 F 8.733756 5.428514 0.000000 4 O 4.621972 4.241504 4.796036 0.000000 5 N 5.414234 3.858013 5.491364 2.827889 0.000000 6 N 5.918013 5.159202 6.045137 3.047641 1.349147 7 N 7.604132 5.268391 5.338106 4.416658 2.190415 8 N 2.553793 5.229309 7.394457 2.726992 4.351598 9 N 9.344848 12.619545 13.023509 8.918714 10.074150 10 C 7.198489 5.800246 5.912977 3.990546 2.080816 11 C 6.558982 3.965864 5.037103 3.753449 1.344738 12 C 4.052458 3.005773 5.794383 2.422954 1.442429 13 C 4.016674 2.878498 4.879948 1.405044 2.474880 14 C 2.853987 2.985704 5.900312 2.441659 3.831611 15 C 3.744811 3.802977 5.648883 2.946835 5.025150 16 C 1.735287 4.200177 7.172783 2.922452 4.250536 17 C 1.714940 6.302309 9.520371 4.940260 5.874745 18 C 2.541740 6.310402 8.754519 4.026002 5.293380 19 C 8.184113 11.505263 12.134479 7.885883 9.077401 20 C 3.979965 7.583804 9.424295 4.683524 5.988106 21 C 4.700464 8.667751 10.762970 5.996098 6.959895 22 C 6.075074 9.888240 11.539799 6.874512 7.862355 23 C 6.759603 10.151819 11.112235 6.676459 7.915879 24 C 6.290311 9.249874 9.821259 5.529388 7.076774 25 C 4.973012 7.936110 8.907054 4.400214 6.065591 26 C 5.254813 2.375976 3.627872 2.357673 2.958182 27 C 6.423558 3.626432 2.351183 2.647272 3.572667 28 C 7.602498 4.082148 1.346378 4.033710 4.571769 29 C 7.848462 3.620339 2.355936 4.946551 5.045826 30 C 6.926591 2.346916 3.614131 4.796957 4.628477 31 C 5.593942 1.355652 4.073115 3.684536 3.622253 32 H 7.993300 6.874448 6.524126 4.708073 3.122817 33 H 6.729168 3.345722 4.853819 4.246185 2.133525 34 H 4.077085 4.769215 5.746981 0.978850 3.236707 35 H 2.858964 2.265112 6.244416 3.361210 4.105456 36 H 2.451050 7.214455 10.600105 6.001614 6.793126 37 H 4.426899 8.677693 11.295091 6.499804 7.202960 38 H 6.776661 10.749603 12.580359 7.893292 8.701915 39 H 7.115661 9.692844 9.658107 5.724991 7.417051 40 H 4.911202 7.321504 7.914969 3.567302 5.593132 41 H 6.561669 4.514848 2.592999 2.248545 3.694378 42 H 8.887282 4.508544 2.599758 5.991413 6.008505 43 H 7.368514 2.559789 4.514131 5.766997 5.365260 44 H 4.108696 2.313053 6.128131 3.364917 2.072394 45 H 3.472747 3.844696 6.735617 2.717705 2.046492 46 H 4.221846 4.646603 5.538227 2.604086 5.144200 47 H 3.518551 4.379303 6.626883 3.933270 5.938442 48 H 4.646070 3.475183 4.927566 3.337889 5.216112 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428689 6.389690 0.000000 9 N 9.081754 11.159638 7.616889 0.000000 10 C 1.321598 1.358164 5.709059 9.847563 0.000000 11 C 2.203397 1.322046 5.621582 11.239039 2.086615 12 C 2.430501 3.595007 3.343636 9.958969 3.466766 13 C 3.268429 4.342378 2.936232 9.932565 4.233655 14 C 4.599306 5.839094 2.466973 10.019207 5.691046 15 C 5.704434 6.833322 3.156326 10.327279 6.707232 16 C 4.710486 6.397724 1.304289 8.879951 5.968045 17 C 5.996154 8.001304 2.305012 7.760184 7.316620 18 C 5.206887 7.320634 1.376171 6.856120 6.511100 19 C 8.152277 10.289648 6.471215 1.163350 9.004980 20 C 5.574375 7.804133 2.454857 5.389467 6.796858 21 C 6.461364 8.718344 3.724408 4.831537 7.647347 22 C 7.174234 9.428695 4.867728 3.509044 8.249726 23 C 7.105877 9.309531 5.075062 2.592283 8.080172 24 C 6.307396 8.456583 4.238823 3.509302 7.276017 25 C 5.491266 7.665168 2.858263 4.832204 6.594125 26 C 3.957174 4.230307 4.394356 11.253170 4.541220 27 C 4.285907 4.257649 5.157057 11.402371 4.592335 28 C 5.350014 4.781139 6.511978 12.711329 5.402300 29 C 6.050659 5.253956 7.185977 13.809651 6.094369 30 C 5.822834 5.227402 6.663072 13.695300 6.055139 31 C 4.845984 4.735304 5.331351 12.482857 5.328953 32 H 2.100625 2.150666 6.334746 9.547845 1.081667 33 H 3.230928 2.150416 6.103828 12.181903 3.146738 34 H 3.243113 4.991783 1.871850 8.084174 4.357738 35 H 5.084457 6.085139 3.317763 10.924886 6.118959 36 H 6.860082 8.892978 3.349006 7.722099 8.169901 37 H 6.823482 9.041526 4.066000 5.637486 8.039282 38 H 7.994575 10.235002 5.828118 3.490094 9.041239 39 H 6.580006 8.606357 4.881071 3.490951 7.420911 40 H 5.109790 7.162062 2.511455 5.648263 6.180134 41 H 4.072175 4.329048 4.902323 10.586737 4.387526 42 H 6.987802 5.959482 8.262294 14.807524 6.901792 43 H 6.627951 5.917279 7.425743 14.614049 6.839216 44 H 3.262680 3.967533 4.052630 10.891571 4.125050 45 H 2.527360 4.201095 2.745523 9.134498 3.762622 46 H 5.591147 6.853136 2.959124 9.580184 6.575816 47 H 6.617721 7.836891 3.472847 10.541526 7.685004 48 H 6.028954 6.810027 4.157514 11.270934 6.880140 11 12 13 14 15 11 C 0.000000 12 C 2.515770 0.000000 13 C 3.324624 1.554222 0.000000 14 C 4.741731 2.544915 1.562861 0.000000 15 C 5.811142 3.913760 2.553551 1.532996 0.000000 16 C 5.413853 2.953154 2.505731 1.501884 2.481028 17 C 7.162723 4.732632 4.781300 3.914689 4.691841 18 C 6.619509 4.331704 4.226562 3.661955 4.345264 19 C 10.280831 8.883317 8.850638 8.888963 9.227984 20 C 7.321067 5.299350 5.225549 4.916096 5.463663 21 C 8.295323 6.323306 6.462095 6.129645 6.763730 22 C 9.166611 7.399327 7.522787 7.323874 7.871944 23 C 9.169391 7.597786 7.555066 7.514598 7.902857 24 C 8.298002 6.772619 6.532886 6.569563 6.831065 25 C 7.331715 5.582490 5.284255 5.209775 5.523467 26 C 3.187090 2.502824 1.520208 2.534757 3.001391 27 C 3.557527 3.558762 2.529382 3.631773 3.688132 28 C 4.185424 4.691574 3.804258 4.784195 4.697683 29 C 4.494117 5.048804 4.347020 5.135731 5.138169 30 C 4.200492 4.366722 3.844402 4.425718 4.666246 31 C 3.551857 3.092122 2.557076 3.118733 3.625089 32 H 3.131246 4.454039 5.157534 6.595831 7.552590 33 H 1.080664 2.847595 3.526542 4.801370 5.821351 34 H 4.364770 2.663514 1.921356 2.472137 3.048941 35 H 4.863017 2.745062 2.170144 1.093044 2.158205 36 H 8.081075 5.685928 5.840122 4.953268 5.697659 37 H 8.534786 6.468541 6.753646 6.299213 7.052480 38 H 9.998021 8.253983 8.482700 8.257835 8.857735 39 H 8.554733 7.242265 6.880392 7.045077 7.164528 40 H 6.798258 5.117249 4.578754 4.582196 4.735966 41 H 3.863790 3.802593 2.722958 3.875167 3.838184 42 H 5.318119 6.093950 5.431341 6.189490 6.109503 43 H 4.863857 5.049450 4.694523 5.099557 5.379639 44 H 2.727856 1.090508 2.193504 2.811131 4.225802 45 H 3.309891 1.091115 2.181703 2.753219 4.188194 46 H 5.988434 4.210901 2.772399 2.166508 1.092399 47 H 6.772872 4.711506 3.507575 2.172276 1.092945 48 H 5.768979 4.233585 2.815853 2.172032 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726415 6.610153 5.692775 0.000000 20 C 3.590448 2.535614 1.466760 4.226117 0.000000 21 C 4.716927 3.032163 2.500745 3.716797 1.403202 22 C 5.971899 4.410160 3.771767 2.451250 2.424116 23 C 6.314501 5.205639 4.263852 1.428933 2.797185 24 C 5.532191 4.942876 3.760028 2.451194 2.424733 25 C 4.148585 3.760435 2.481918 3.717147 1.402993 26 C 3.850544 6.217394 5.715596 10.202030 6.705087 27 C 4.868776 7.214293 6.515893 10.419005 7.308429 28 C 6.129094 8.515550 7.875195 11.751056 8.693011 29 C 6.577134 8.977060 8.523960 12.809240 9.494924 30 C 5.864791 8.201905 7.933822 12.641618 9.044843 31 C 4.514012 6.830174 6.574582 11.406405 7.713087 32 H 6.758729 7.926900 7.031335 8.801006 7.105758 33 H 5.676862 7.564035 7.156356 11.193166 8.008739 34 H 2.412583 4.131548 3.108342 7.020820 3.706414 35 H 2.121051 4.272452 4.332268 9.781109 5.694181 36 H 3.491443 1.081058 2.215521 6.611643 2.942262 37 H 4.824475 2.746887 2.727972 4.584404 2.163214 38 H 6.862374 5.077629 4.648240 2.673126 3.409001 39 H 6.175217 5.882380 4.631248 2.673439 3.409764 40 H 3.766964 4.026876 2.681385 4.593311 2.152999 41 H 4.889196 7.110244 6.236239 9.646782 6.839686 42 H 7.644926 10.048578 9.603925 13.824360 10.567538 43 H 6.510091 8.765728 8.639056 13.542075 9.826072 44 H 3.359271 5.080049 4.953177 9.799768 6.063412 45 H 2.559119 3.872545 3.486212 8.044696 4.415630 46 H 2.756283 4.797756 4.168790 8.517899 5.050188 47 H 2.702932 4.532671 4.420978 9.432966 5.596820 48 H 3.435155 5.726842 5.396878 10.189242 6.502771 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403059 0.000000 24 C 2.793545 2.431379 1.402168 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967967 8.999633 8.949172 7.849393 6.649537 27 C 8.626939 9.520537 9.268552 8.057360 6.989113 28 C 10.013236 10.904838 10.627423 9.395443 8.354294 29 C 10.780178 11.772917 11.622208 10.444008 9.319466 30 C 10.267452 11.363554 11.376839 10.291313 9.073647 31 C 8.911889 10.034643 10.110746 9.076584 7.823977 32 H 7.865413 8.297456 8.021031 7.270897 6.783145 33 H 9.012748 9.970613 10.030412 9.139893 8.091205 34 H 5.029795 5.920518 5.767945 4.661181 3.470796 35 H 6.797955 8.064099 8.383657 7.524503 6.151330 36 H 2.940047 4.261539 5.278858 5.290425 4.290533 37 H 1.085433 2.135516 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144950 1.084695 41 H 8.174245 8.951512 8.567814 7.305562 6.341041 42 H 11.858743 12.839021 12.658808 11.460796 10.359809 43 H 11.003308 12.152290 12.248381 11.207905 9.956668 44 H 7.008971 8.164311 8.484996 7.726790 6.498048 45 H 5.334368 6.431903 6.740068 6.042517 4.861874 46 H 6.414693 7.393624 7.255635 6.089184 4.861862 47 H 6.811109 7.960428 8.092333 7.110058 5.798238 48 H 7.818068 8.910431 8.888888 7.764415 6.488258 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789203 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507267 5.412177 6.187483 6.972786 7.047324 33 H 3.029421 3.508815 3.876261 3.858915 3.416970 34 H 3.192587 3.612351 4.998959 5.878808 5.632095 35 H 2.761867 4.048084 5.009126 5.062325 4.101982 36 H 7.271813 8.289961 9.586954 10.019028 9.199573 37 H 8.272348 9.073367 10.446751 11.099615 10.461930 38 H 9.975247 10.539576 11.924867 12.764225 12.310568 39 H 8.075264 8.096833 9.378986 10.520031 10.510165 40 H 5.840308 6.067395 7.410419 8.422142 8.265147 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413271 3.873590 3.383488 2.165421 1.084906 44 H 2.739429 3.977594 4.907962 4.960368 4.030943 45 H 3.453172 4.465095 5.683941 6.108616 5.413808 46 H 3.330035 3.685498 4.786087 5.491240 5.257727 47 H 4.009207 4.748962 5.679617 6.002469 5.433546 48 H 2.665092 3.207631 3.966949 4.283537 3.885937 31 32 33 34 35 31 C 0.000000 32 H 6.363699 0.000000 33 H 2.966035 4.162851 0.000000 34 H 4.428286 4.985636 4.936328 0.000000 35 H 2.822194 7.099958 4.713776 3.478328 0.000000 36 H 7.829352 8.731999 8.488212 5.171439 5.219359 37 H 9.082477 8.325766 9.186826 5.558671 6.815437 38 H 10.966865 9.046344 10.806808 6.942775 8.936762 39 H 9.374297 7.324034 9.421203 4.961544 8.060672 40 H 7.073785 6.435862 7.515869 2.703065 5.604247 41 H 3.371248 5.057570 4.094095 3.176231 4.531430 42 H 3.392062 7.729876 4.620963 6.934223 6.071511 43 H 2.137773 7.851768 3.940319 6.552803 4.572821 44 H 2.797356 5.163324 2.684239 3.641854 2.564907 45 H 4.096417 4.613602 3.793021 2.552827 3.055642 46 H 4.260105 7.310222 6.158678 2.615570 3.063796 47 H 4.433333 8.529887 6.745872 3.862379 2.517328 48 H 3.079621 7.764983 5.621542 3.717256 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324859 0.000000 38 H 4.726967 2.462526 0.000000 39 H 6.304202 4.963924 4.307898 0.000000 40 H 4.757351 4.302271 4.962781 2.477742 0.000000 41 H 8.185448 8.731981 9.991565 7.243220 5.377460 42 H 11.087161 12.184138 13.834812 11.494586 9.442860 43 H 9.714935 11.114585 13.068600 11.478530 9.188248 44 H 5.965957 7.011557 8.965265 8.253425 6.074709 45 H 4.771302 5.428295 7.243950 6.627407 4.575246 46 H 5.813994 6.860851 8.424721 6.308636 3.967725 47 H 5.432697 7.011852 8.900477 7.515339 5.116986 48 H 6.732081 8.111635 9.907423 8.018029 5.634593 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523287 0.000000 44 H 4.465623 5.956983 4.509839 0.000000 45 H 4.539654 7.164243 6.067672 1.773165 0.000000 46 H 3.523849 6.455154 6.092756 4.758789 4.400553 47 H 4.916985 6.925715 6.014404 4.911371 4.844929 48 H 3.563093 5.188421 4.586177 4.420195 4.745673 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327059 0.0737500 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8661057314 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8116992438 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= 0.000020 0.000005 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1869. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2355 79. 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 2355 79. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 A.U. after 4 cycles NFock= 4 Conv=0.29D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000254 -0.000002973 -0.000001936 2 9 -0.000000617 -0.000001544 -0.000000932 3 9 0.000002003 0.000002641 0.000001368 4 8 0.000000575 0.000000770 0.000000495 5 7 -0.000001836 0.000000578 0.000000885 6 7 -0.000002507 0.000001528 0.000001427 7 7 -0.000002937 0.000002378 0.000002038 8 7 0.000000529 -0.000000927 -0.000000624 9 7 0.000000196 0.000001949 0.000001311 10 6 -0.000002682 0.000002133 0.000001733 11 6 -0.000002286 0.000001067 0.000000924 12 6 -0.000001388 -0.000000171 0.000000144 13 6 0.000000029 -0.000000264 -0.000000060 14 6 0.000000751 -0.000001287 -0.000000986 15 6 0.000002295 -0.000001268 -0.000001252 16 6 0.000000409 -0.000001528 -0.000001040 17 6 -0.000000264 -0.000002610 -0.000001467 18 6 0.000000003 -0.000001343 -0.000000995 19 6 -0.000000067 0.000001463 0.000000716 20 6 0.000000018 -0.000000669 -0.000000530 21 6 -0.000000647 -0.000001127 -0.000000404 22 6 -0.000000777 -0.000000333 -0.000000094 23 6 0.000000223 0.000000656 0.000000392 24 6 0.000000829 0.000001082 0.000000622 25 6 0.000000790 0.000000433 0.000000137 26 6 0.000000593 0.000000142 -0.000000001 27 6 0.000001038 0.000001261 0.000000683 28 6 0.000001685 0.000001563 0.000000542 29 6 0.000001051 0.000000845 0.000000433 30 6 0.000000357 -0.000000193 -0.000000195 31 6 0.000000330 -0.000000560 -0.000000480 32 1 -0.000003006 0.000003035 0.000002513 33 1 -0.000002284 0.000000662 0.000000852 34 1 0.000000463 0.000000583 0.000000007 35 1 0.000000395 -0.000002023 -0.000001303 36 1 -0.000000774 -0.000003131 -0.000001888 37 1 -0.000001307 -0.000001902 -0.000000964 38 1 -0.000001240 -0.000000688 -0.000000228 39 1 0.000001373 0.000001953 0.000000970 40 1 0.000001344 0.000000701 0.000000231 41 1 0.000001479 0.000001828 0.000000919 42 1 0.000001381 0.000001140 0.000000460 43 1 0.000000181 -0.000000818 -0.000000553 44 1 -0.000001783 -0.000001058 -0.000000213 45 1 -0.000001696 -0.000000692 -0.000000135 46 1 0.000002706 -0.000000428 -0.000000754 47 1 0.000002741 -0.000001895 -0.000001702 48 1 0.000002590 -0.000000961 -0.000001064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003131 RMS 0.000001348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000245 RMS 0.000000054 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= -4.18D-11 DEPred=-1.32D-11 R= 3.17D+00 Trust test= 3.17D+00 RLast= 7.92D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-4.45907002D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.39759564D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002272 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 -0.00000 0.00000 -0.00000 -0.00000 3.27922 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R4 2.54429 -0.00000 0.00000 -0.00000 -0.00000 2.54428 R5 2.65515 -0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.84976 -0.00000 0.00000 -0.00000 -0.00000 1.84976 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54119 0.00000 0.00000 0.00000 0.00000 2.54119 R9 2.72580 -0.00000 0.00000 -0.00000 -0.00000 2.72580 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49830 -0.00000 0.00000 -0.00000 -0.00000 2.49830 R13 2.46475 0.00000 0.00000 0.00000 0.00000 2.46475 R14 2.60059 -0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 -0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70029 -0.00000 0.00000 -0.00000 -0.00000 2.70029 R33 2.65167 0.00000 0.00000 0.00000 0.00000 2.65167 R34 2.65127 0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65140 0.00000 0.00000 0.00000 0.00000 2.65140 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64971 -0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 -0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 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 1.56443 -0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85047 -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 0.000118 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.386815D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995442 7.984299 6.706313 2 9 0 -2.014304 10.796743 2.824211 3 9 0 2.463724 9.476346 0.054268 4 8 0 1.049213 8.394199 4.507365 5 7 0 1.083040 11.160033 5.095514 6 7 0 2.108690 10.875573 5.924563 7 7 0 2.700877 12.490032 4.453937 8 7 0 -0.529430 7.361502 6.476603 9 7 0 3.814989 4.264237 11.912594 10 6 0 3.051104 11.699981 5.501681 11 6 0 1.454085 12.114984 4.224472 12 6 0 -0.144468 10.404112 5.144606 13 6 0 -0.084092 9.167665 4.204840 14 6 0 -1.387654 8.322022 4.372604 15 6 0 -1.376629 7.099758 3.447387 16 6 0 -1.519682 7.874241 5.800090 17 6 0 -2.201415 7.296719 8.061958 18 6 0 -0.888167 7.035722 7.764633 19 6 0 3.016089 4.736459 11.211060 20 6 0 0.111763 6.450626 8.664182 21 6 0 -0.089864 6.417289 10.052422 22 6 0 0.857262 5.852835 10.892010 23 6 0 2.034530 5.316024 10.349379 24 6 0 2.251861 5.351052 8.964600 25 6 0 1.295156 5.914814 8.134203 26 6 0 0.062854 9.644522 2.768857 27 6 0 1.203642 9.323506 2.033382 28 6 0 1.350561 9.800487 0.738762 29 6 0 0.394169 10.599680 0.128422 30 6 0 -0.749350 10.926288 0.851617 31 6 0 -0.894019 10.448224 2.145028 32 1 0 4.024362 11.736125 5.972283 33 1 0 0.792812 12.501728 3.462250 34 1 0 0.850014 7.941969 5.352323 35 1 0 -2.242500 8.956747 4.125404 36 1 0 -2.739548 7.104411 8.979627 37 1 0 -0.985692 6.851838 10.484653 38 1 0 0.697474 5.832386 11.965092 39 1 0 3.163834 4.934675 8.549075 40 1 0 1.454575 5.937076 7.061519 41 1 0 1.972600 8.706125 2.481035 42 1 0 0.543377 10.955651 -0.885234 43 1 0 -1.529828 11.547840 0.425533 44 1 0 -0.974923 11.057097 4.874120 45 1 0 -0.276428 10.078954 6.177752 46 1 0 -0.498372 6.482906 3.651087 47 1 0 -2.273731 6.494762 3.601390 48 1 0 -1.346476 7.412751 2.400484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893178 0.000000 3 F 8.733751 5.428514 0.000000 4 O 4.621972 4.241504 4.796036 0.000000 5 N 5.414238 3.858022 5.491380 2.827879 0.000000 6 N 5.918003 5.159212 6.045184 3.047648 1.349147 7 N 7.604136 5.268412 5.338130 4.416639 2.190415 8 N 2.553793 5.229311 7.394453 2.726991 4.351586 9 N 9.344848 12.619548 13.023514 8.918718 10.074132 10 C 7.198482 5.800263 5.913026 3.990542 2.080815 11 C 6.558993 3.965881 5.037101 3.753424 1.344738 12 C 4.052465 3.005774 5.794390 2.422952 1.442429 13 C 4.016676 2.878498 4.879949 1.405044 2.474879 14 C 2.853986 2.985708 5.900306 2.441658 3.831610 15 C 3.744806 3.802982 5.648871 2.946836 5.025150 16 C 1.735287 4.200181 7.172778 2.922451 4.250531 17 C 1.714940 6.302315 9.520368 4.940261 5.874745 18 C 2.541740 6.310406 8.754516 4.026003 5.293372 19 C 8.184114 11.505265 12.134482 7.885886 9.077383 20 C 3.979966 7.583808 9.424294 4.683526 5.988095 21 C 4.700463 8.667763 10.762980 5.996110 6.959904 22 C 6.075073 9.888250 11.539809 6.874523 7.862358 23 C 6.759603 10.151822 11.112237 6.676462 7.915862 24 C 6.290313 9.249869 9.821250 5.529380 7.076738 25 C 4.973014 7.936105 8.907043 4.400204 6.065554 26 C 5.254815 2.375976 3.627872 2.357673 2.958189 27 C 6.423555 3.626433 2.351183 2.647272 3.572677 28 C 7.602496 4.082149 1.346378 4.033710 4.571785 29 C 7.848461 3.620339 2.355936 4.946551 5.045843 30 C 6.926593 2.346916 3.614131 4.796957 4.628493 31 C 5.593945 1.355652 4.073115 3.684536 3.622264 32 H 7.993287 6.874466 6.524193 4.708074 3.122816 33 H 6.729189 3.345739 4.853784 4.246151 2.133525 34 H 4.077083 4.769214 5.746979 0.978850 3.236694 35 H 2.858963 2.265118 6.244412 3.361209 4.105459 36 H 2.451049 7.214461 10.600102 6.001616 6.793128 37 H 4.426897 8.677712 11.295108 6.499823 7.202986 38 H 6.776659 10.749618 12.580375 7.893307 8.701930 39 H 7.115663 9.692834 9.658089 5.724976 7.416999 40 H 4.911206 7.321492 7.914947 3.567278 5.593075 41 H 6.561665 4.514848 2.592999 2.248545 3.694385 42 H 8.887281 4.508544 2.599758 5.991413 6.008524 43 H 7.368518 2.559790 4.514131 5.766997 5.365277 44 H 4.108712 2.313055 6.128135 3.364916 2.072396 45 H 3.472750 3.844693 6.735624 2.717704 2.046491 46 H 4.221841 4.646607 5.538214 2.604088 5.144195 47 H 3.518542 4.379309 6.626870 3.933270 5.938440 48 H 4.646065 3.475188 4.927553 3.337891 5.216115 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428671 6.389671 0.000000 9 N 9.081726 11.159594 7.616891 0.000000 10 C 1.321598 1.358164 5.709037 9.847518 0.000000 11 C 2.203397 1.322046 5.621568 11.239009 2.086615 12 C 2.430500 3.595007 3.343634 9.958968 3.466765 13 C 3.268438 4.342376 2.936232 9.932568 4.233660 14 C 4.599307 5.839094 2.466974 10.019210 5.691046 15 C 5.704440 6.833320 3.156328 10.327285 6.707235 16 C 4.710475 6.397716 1.304290 8.879952 5.968033 17 C 5.996137 8.001299 2.305012 7.760184 7.316604 18 C 5.206867 7.320618 1.376171 6.856121 6.511077 19 C 8.152248 10.289605 6.471216 1.163350 9.004936 20 C 5.574350 7.804108 2.454857 5.389468 6.796827 21 C 6.461359 8.718342 3.724411 4.831537 7.647337 22 C 7.174224 9.428684 4.867731 3.509043 8.249709 23 C 7.105849 9.309493 5.075063 2.592283 8.080130 24 C 6.307349 8.456520 4.238822 3.509303 7.275953 25 C 5.491218 7.665110 2.858261 4.832204 6.594064 26 C 3.957197 4.230317 4.394356 11.253174 4.541242 27 C 4.285943 4.257662 5.157055 11.402375 4.592368 28 C 5.350056 4.781164 6.511976 12.711333 5.402344 29 C 6.050698 5.253989 7.185975 13.809655 6.094413 30 C 5.822864 5.227434 6.663072 13.695303 6.055176 31 C 4.846006 4.735326 5.331352 12.482860 5.328979 32 H 2.100625 2.150666 6.334721 9.547787 1.081667 33 H 3.230928 2.150416 6.103816 12.181877 3.146738 34 H 3.243109 4.991761 1.871847 8.084179 4.357724 35 H 5.084458 6.085147 3.317763 10.924887 6.118963 36 H 6.860065 8.892976 3.349007 7.722100 8.169885 37 H 6.823494 9.041547 4.066005 5.637484 8.039292 38 H 7.994577 10.235005 5.828121 3.490093 9.041235 39 H 6.579945 8.606272 4.881069 3.490952 7.420828 40 H 5.109725 7.161982 2.511452 5.648264 6.180054 41 H 4.072212 4.329051 4.902319 10.586741 4.387556 42 H 6.987843 5.959520 8.262292 14.807528 6.901841 43 H 6.627977 5.917316 7.425744 14.614052 6.839252 44 H 3.262675 3.967539 4.052633 10.891571 4.125049 45 H 2.527349 4.201093 2.745518 9.134498 3.762615 46 H 5.591153 6.853125 2.959127 9.580192 6.575816 47 H 6.617723 7.836889 3.472848 10.541531 7.685004 48 H 6.028967 6.810031 4.157516 11.270941 6.880151 11 12 13 14 15 11 C 0.000000 12 C 2.515771 0.000000 13 C 3.324615 1.554222 0.000000 14 C 4.741728 2.544916 1.562860 0.000000 15 C 5.811136 3.913761 2.553552 1.532997 0.000000 16 C 5.413849 2.953154 2.505731 1.501884 2.481028 17 C 7.162727 4.732639 4.781303 3.914689 4.691837 18 C 6.619501 4.331706 4.226564 3.661955 4.345263 19 C 10.280803 8.883315 8.850640 8.888965 9.227989 20 C 7.321052 5.299351 5.225551 4.916098 5.463665 21 C 8.295331 6.323322 6.462106 6.129650 6.763728 22 C 9.166612 7.399340 7.522797 7.323878 7.871944 23 C 9.169366 7.597785 7.555068 7.514600 7.902861 24 C 8.297954 6.772604 6.532880 6.569563 6.831073 25 C 7.331669 5.582473 5.284246 5.209775 5.523475 26 C 3.187087 2.502826 1.520208 2.534756 3.001390 27 C 3.557520 3.558766 2.529382 3.631769 3.688125 28 C 4.185426 4.691581 3.804259 4.784191 4.697675 29 C 4.494128 5.048809 4.347020 5.135728 5.138162 30 C 4.200509 4.366726 3.844402 4.425718 4.666244 31 C 3.551868 3.092125 2.557076 3.118734 3.625090 32 H 3.131246 4.454038 5.157541 6.595831 7.552596 33 H 1.080664 2.847597 3.526525 4.801366 5.821338 34 H 4.364746 2.663510 1.921354 2.472135 3.048941 35 H 4.863025 2.745064 2.170143 1.093044 2.158205 36 H 8.081083 5.685935 5.840125 4.953267 5.697654 37 H 8.534816 6.468571 6.753665 6.299219 7.052476 38 H 9.998035 8.254004 8.482714 8.257840 8.857733 39 H 8.554665 7.242239 6.880378 7.045075 7.164539 40 H 6.798190 5.117216 4.578734 4.582193 4.735979 41 H 3.863774 3.802597 2.722958 3.875162 3.838175 42 H 5.318133 6.093955 5.431341 6.189487 6.109496 43 H 4.863880 5.049454 4.694524 5.099558 5.379638 44 H 2.727865 1.090508 2.193506 2.811138 4.225810 45 H 3.309894 1.091115 2.181702 2.753215 4.188191 46 H 5.988419 4.210902 2.772400 2.166508 1.092399 47 H 6.772868 4.711506 3.507575 2.172276 1.092945 48 H 5.768975 4.233588 2.815854 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726416 6.610153 5.692775 0.000000 20 C 3.590448 2.535615 1.466761 4.226117 0.000000 21 C 4.716929 3.032160 2.500745 3.716796 1.403202 22 C 5.971900 4.410158 3.771767 2.451249 2.424116 23 C 6.314502 5.205639 4.263852 1.428932 2.797185 24 C 5.532192 4.942879 3.760028 2.451194 2.424734 25 C 4.148585 3.760438 2.481919 3.717147 1.402993 26 C 3.850544 6.217396 5.715598 10.202033 6.705089 27 C 4.868773 7.214292 6.515893 10.419008 7.308429 28 C 6.129091 8.515550 7.875194 11.751059 8.693012 29 C 6.577132 8.977060 8.523960 12.809242 9.494924 30 C 5.864792 8.201907 7.933824 12.641621 9.044845 31 C 4.514013 6.830178 6.574584 11.406408 7.713089 32 H 6.758714 7.926876 7.031305 8.800950 7.105719 33 H 5.676862 7.564049 7.156355 11.193142 8.008730 34 H 2.412580 4.131548 3.108343 7.020824 3.706416 35 H 2.121051 4.272452 4.332268 9.781110 5.694181 36 H 3.491442 1.081058 2.215522 6.611645 2.942264 37 H 4.824478 2.746881 2.727973 4.584403 2.163215 38 H 6.862376 5.077626 4.648240 2.673125 3.409001 39 H 6.175216 5.882383 4.631249 2.673440 3.409764 40 H 3.766964 4.026881 2.681387 4.593311 2.152999 41 H 4.889191 7.110241 6.236237 9.646785 6.839685 42 H 7.644924 10.048578 9.603924 13.824362 10.567539 43 H 6.510092 8.765732 8.639058 13.542078 9.826075 44 H 3.359278 5.080063 4.953185 9.799768 6.063417 45 H 2.559115 3.872550 3.486212 8.044695 4.415630 46 H 2.756284 4.797752 4.168789 8.517905 5.050190 47 H 2.702931 4.532663 4.420975 9.432969 5.596820 48 H 3.435156 5.726838 5.396878 10.189248 6.502773 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967978 8.999643 8.949174 7.849386 6.649528 27 C 8.626949 9.520547 9.268554 8.057352 6.989104 28 C 10.013247 10.904849 10.627425 9.395435 8.354284 29 C 10.780188 11.772927 11.622210 10.444000 9.319457 30 C 10.267463 11.363565 11.376842 10.291307 9.073639 31 C 8.911901 10.034653 10.110749 9.076578 7.823970 32 H 7.865392 8.297429 8.020978 7.270823 6.783076 33 H 9.012762 9.970620 10.030391 9.139849 8.091164 34 H 5.029806 5.920528 5.767949 4.661176 3.470787 35 H 6.797958 8.064102 8.383658 7.524502 6.151328 36 H 2.940043 4.261536 5.278861 5.290431 4.290539 37 H 1.085433 2.135515 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144949 1.084694 41 H 8.174254 8.951521 8.567815 7.305554 6.341030 42 H 11.858754 12.839031 12.658810 11.460788 10.359800 43 H 11.003320 12.152301 12.248384 11.207900 9.956662 44 H 7.008991 8.164327 8.484998 7.726778 6.498036 45 H 5.334385 6.431917 6.740067 6.042501 4.861856 46 H 6.414692 7.393625 7.255640 6.089195 4.861872 47 H 6.811101 7.960422 8.092336 7.110069 5.798249 48 H 7.818068 8.910433 8.888892 7.764422 6.488265 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507294 5.412220 6.187540 6.972841 7.047367 33 H 3.029399 3.508780 3.876231 3.858899 3.416969 34 H 3.192586 3.612349 4.998958 5.878807 5.632094 35 H 2.761867 4.048081 5.009124 5.062323 4.101983 36 H 7.271815 8.289961 9.586953 10.019028 9.199575 37 H 8.272366 9.073384 10.446770 11.099633 10.461949 38 H 9.975263 10.539591 11.924883 12.764241 12.310583 39 H 8.075250 8.096817 9.378970 10.520016 10.510152 40 H 5.840290 6.067374 7.410398 8.422123 8.265131 41 H 2.147221 1.082981 2.149436 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383489 2.165420 1.084906 44 H 2.739431 3.977596 4.907966 4.960372 4.030946 45 H 3.453173 4.465099 5.683946 6.108620 5.413810 46 H 3.330033 3.685489 4.786077 5.491232 5.257724 47 H 4.009206 4.748954 5.679608 6.002462 5.433545 48 H 2.665091 3.207624 3.966939 4.283530 3.885934 31 32 33 34 35 31 C 0.000000 32 H 6.363729 0.000000 33 H 2.966033 4.162851 0.000000 34 H 4.428285 4.985625 4.936299 0.000000 35 H 2.822196 7.099962 4.713786 3.478325 0.000000 36 H 7.829355 8.731974 8.488230 5.171440 5.219358 37 H 9.082496 8.325766 9.186865 5.558688 6.815443 38 H 10.966880 9.046329 10.806828 6.942789 8.936766 39 H 9.374285 7.323939 9.421137 4.961533 8.060669 40 H 7.073770 6.435775 7.515804 2.703042 5.604243 41 H 3.371248 5.057612 4.094054 3.176229 4.531427 42 H 3.392061 7.729938 4.620951 6.934222 6.071509 43 H 2.137773 7.851810 3.940331 6.552802 4.572823 44 H 2.797358 5.163322 2.684255 3.641853 2.564916 45 H 4.096417 4.613592 3.793028 2.552823 3.055637 46 H 4.260105 7.310225 6.158655 2.615571 3.063796 47 H 4.433335 8.529888 6.745865 3.862377 2.517328 48 H 3.079621 7.764999 5.621528 3.717257 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324846 0.000000 38 H 4.726962 2.462525 0.000000 39 H 6.304209 4.963924 4.307898 0.000000 40 H 4.757360 4.302272 4.962781 2.477741 0.000000 41 H 8.185446 8.731997 9.991580 7.243203 5.377436 42 H 11.087161 12.184157 13.834828 11.494570 9.442841 43 H 9.714938 11.114604 13.068616 11.478517 9.188234 44 H 5.965971 7.011590 8.965288 8.253403 6.074684 45 H 4.771307 5.428327 7.243972 6.627382 4.575212 46 H 5.813989 6.860847 8.424720 6.308650 3.967742 47 H 5.432688 7.011838 8.900467 7.515356 5.117008 48 H 6.732076 8.111633 9.907423 8.018039 5.634603 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465626 5.956987 4.509842 0.000000 45 H 4.539659 7.164248 6.067673 1.773165 0.000000 46 H 3.523837 6.455145 6.092755 4.758795 4.400551 47 H 4.916976 6.925707 6.014405 4.911379 4.844924 48 H 3.563085 5.188413 4.586176 4.420201 4.745671 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327057 0.0737501 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8659548408 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8115483923 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= -0.000021 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2044. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2030 88. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1134. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2930 924. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 A.U. after 3 cycles NFock= 3 Conv=0.98D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000133 -0.000003066 -0.000001788 2 9 -0.000000407 -0.000001634 -0.000000915 3 9 0.000002215 0.000002618 0.000001236 4 8 0.000000709 0.000000736 0.000000251 5 7 -0.000002336 0.000000853 0.000000668 6 7 -0.000001904 0.000001266 0.000001338 7 7 -0.000002802 0.000001872 0.000001777 8 7 0.000000438 -0.000000872 -0.000000704 9 7 0.000000113 0.000001966 0.000001205 10 6 -0.000002733 0.000002558 0.000002053 11 6 -0.000002339 0.000001282 0.000001331 12 6 -0.000001497 -0.000000575 -0.000000110 13 6 0.000000196 -0.000000105 -0.000000174 14 6 0.000000800 -0.000001286 -0.000000950 15 6 0.000002280 -0.000001041 -0.000001039 16 6 0.000000220 -0.000001692 -0.000001212 17 6 -0.000000459 -0.000002482 -0.000001685 18 6 -0.000000065 -0.000001438 -0.000000641 19 6 0.000000038 0.000001479 0.000000821 20 6 0.000000039 -0.000000669 -0.000000372 21 6 -0.000000711 -0.000001014 -0.000000634 22 6 -0.000000451 -0.000000475 -0.000000198 23 6 0.000000018 0.000000698 0.000000529 24 6 0.000000768 0.000001081 0.000000650 25 6 0.000000787 0.000000370 0.000000122 26 6 0.000000438 0.000000198 0.000000046 27 6 0.000001345 0.000001244 0.000000471 28 6 0.000001219 0.000001625 0.000000924 29 6 0.000001214 0.000000855 0.000000282 30 6 0.000000563 -0.000000249 -0.000000262 31 6 -0.000000058 -0.000000481 -0.000000298 32 1 -0.000003024 0.000003052 0.000002453 33 1 -0.000002304 0.000000715 0.000000883 34 1 0.000000625 0.000000333 0.000000362 35 1 0.000000315 -0.000001941 -0.000001348 36 1 -0.000000617 -0.000003145 -0.000001892 37 1 -0.000001288 -0.000001857 -0.000000970 38 1 -0.000001229 -0.000000657 -0.000000229 39 1 0.000001350 0.000001916 0.000000986 40 1 0.000001315 0.000000704 0.000000170 41 1 0.000001431 0.000001856 0.000000915 42 1 0.000001348 0.000001142 0.000000516 43 1 0.000000128 -0.000000818 -0.000000538 44 1 -0.000001891 -0.000000983 -0.000000421 45 1 -0.000001713 -0.000000586 -0.000000027 46 1 0.000002726 -0.000000438 -0.000000761 47 1 0.000002717 -0.000001959 -0.000001730 48 1 0.000002604 -0.000000957 -0.000001093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003145 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000325 RMS 0.000000061 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= 8.19D-12 DEPred=-1.39D-11 R=-5.90D-01 Trust test=-5.90D-01 RLast= 8.27D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-6.17171130D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.39759523D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002944 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 -0.00000 0.00000 0.00000 0.00000 3.27922 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R4 2.54428 0.00000 0.00000 0.00000 0.00000 2.54429 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.84976 0.00000 0.00000 0.00000 0.00000 1.84976 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54119 -0.00000 0.00000 -0.00000 -0.00000 2.54119 R9 2.72580 0.00000 0.00000 0.00000 0.00000 2.72580 R10 2.49746 0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49830 -0.00000 0.00000 -0.00000 -0.00000 2.49830 R13 2.46475 0.00000 0.00000 -0.00000 -0.00000 2.46475 R14 2.60059 0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 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2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65140 -0.00000 0.00000 -0.00000 -0.00000 2.65140 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64971 -0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 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 1.56443 0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85047 0.00000 0.00000 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0.00000 3.13999 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 -3.11527 0.00000 0.00000 0.00000 0.00000 -3.11527 D88 0.01632 0.00000 0.00000 0.00000 0.00000 0.01632 D89 3.13834 0.00000 0.00000 -0.00000 -0.00000 3.13834 D90 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D91 0.00670 0.00000 0.00000 0.00000 0.00000 0.00670 D92 -3.13115 0.00000 0.00000 0.00000 0.00000 -3.13115 D93 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D94 0.00377 0.00000 0.00000 0.00000 0.00000 0.00378 D95 -0.00385 0.00000 0.00000 -0.00000 -0.00000 -0.00385 D96 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13275 -0.00000 0.00000 -0.00000 -0.00000 -3.13275 D99 3.13760 -0.00000 0.00000 -0.00000 -0.00000 3.13760 D100 0.00494 0.00000 0.00000 -0.00000 -0.00000 0.00494 D101 -3.10352 0.00000 0.00000 0.00000 0.00000 -3.10352 D102 0.03241 0.00000 0.00000 0.00000 0.00000 0.03242 D103 0.00100 0.00000 0.00000 -0.00000 -0.00000 0.00100 D104 3.13693 -0.00000 0.00000 -0.00000 -0.00000 3.13693 D105 -0.02773 -0.00000 0.00000 -0.00000 -0.00000 -0.02773 D106 3.10241 -0.00000 0.00000 -0.00000 -0.00000 3.10240 D107 -3.13141 0.00000 0.00000 0.00000 0.00000 -3.13141 D108 -0.00128 -0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.13922 -0.00000 0.00000 -0.00000 -0.00000 3.13922 D110 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D111 0.00334 -0.00000 0.00000 -0.00000 -0.00000 0.00334 D112 -3.13584 0.00000 0.00000 0.00000 0.00000 -3.13584 D113 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D114 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D115 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 D116 3.14016 -0.00000 0.00000 -0.00000 -0.00000 3.14016 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D120 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13079 -0.00000 0.00000 -0.00000 -0.00000 3.13078 D122 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.107840D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995439 7.984305 6.706317 2 9 0 -2.014302 10.796728 2.824210 3 9 0 2.463750 9.476371 0.054288 4 8 0 1.049217 8.394192 4.507370 5 7 0 1.083029 11.160042 5.095506 6 7 0 2.108703 10.875577 5.924524 7 7 0 2.700836 12.490070 4.453913 8 7 0 -0.529432 7.361491 6.476604 9 7 0 3.814980 4.264215 11.912591 10 6 0 3.051097 11.700004 5.501635 11 6 0 1.454042 12.115015 4.224474 12 6 0 -0.144469 10.404105 5.144608 13 6 0 -0.084087 9.167658 4.204844 14 6 0 -1.387651 8.322014 4.372605 15 6 0 -1.376621 7.099750 3.447388 16 6 0 -1.519682 7.874234 5.800090 17 6 0 -2.201414 7.296727 8.061963 18 6 0 -0.888168 7.035720 7.764636 19 6 0 3.016081 4.736441 11.211059 20 6 0 0.111761 6.450621 8.664184 21 6 0 -0.089848 6.417319 10.052428 22 6 0 0.857276 5.852861 10.892014 23 6 0 2.034523 5.316010 10.349379 24 6 0 2.251836 5.351003 8.964596 25 6 0 1.295134 5.914770 8.134201 26 6 0 0.062862 9.644518 2.768863 27 6 0 1.203657 9.323513 2.033394 28 6 0 1.350580 9.800500 0.738777 29 6 0 0.394187 10.599690 0.128434 30 6 0 -0.749339 10.926287 0.851623 31 6 0 -0.894013 10.448217 2.145032 32 1 0 4.024366 11.736149 5.972213 33 1 0 0.792746 12.501766 3.462276 34 1 0 0.850018 7.941960 5.352328 35 1 0 -2.242496 8.956739 4.125402 36 1 0 -2.739544 7.104424 8.979635 37 1 0 -0.985660 6.851901 10.484661 38 1 0 0.697503 5.832440 11.965100 39 1 0 3.163793 4.934594 8.549069 40 1 0 1.454538 5.937006 7.061513 41 1 0 1.972616 8.706136 2.481048 42 1 0 0.543399 10.955666 -0.885220 43 1 0 -1.529818 11.547836 0.425537 44 1 0 -0.974933 11.057080 4.874124 45 1 0 -0.276422 10.078950 6.177756 46 1 0 -0.498364 6.482899 3.651092 47 1 0 -2.273723 6.494753 3.601387 48 1 0 -1.346464 7.412744 2.400485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893169 0.000000 3 F 8.733756 5.428514 0.000000 4 O 4.621971 4.241504 4.796036 0.000000 5 N 5.414232 3.858010 5.491359 2.827892 0.000000 6 N 5.918016 5.159199 6.045123 3.047639 1.349147 7 N 7.604130 5.268384 5.338099 4.416663 2.190415 8 N 2.553793 5.229309 7.394458 2.726992 4.351603 9 N 9.344847 12.619546 13.023507 8.918713 10.074157 10 C 7.198491 5.800240 5.912962 3.990548 2.080816 11 C 6.558977 3.965858 5.037103 3.753456 1.344738 12 C 4.052455 3.005774 5.794382 2.422955 1.442429 13 C 4.016673 2.878498 4.879948 1.405044 2.474881 14 C 2.853987 2.985704 5.900313 2.441659 3.831611 15 C 3.744813 3.802977 5.648885 2.946834 5.025150 16 C 1.735287 4.200177 7.172783 2.922452 4.250538 17 C 1.714939 6.302307 9.520371 4.940259 5.874745 18 C 2.541740 6.310402 8.754519 4.026002 5.293383 19 C 8.184113 11.505263 12.134478 7.885882 9.077408 20 C 3.979965 7.583805 9.424295 4.683524 5.988111 21 C 4.700464 8.667749 10.762967 5.996095 6.959894 22 C 6.075075 9.888238 11.539796 6.874510 7.862356 23 C 6.759603 10.151819 11.112234 6.676459 7.915885 24 C 6.290311 9.249876 9.821261 5.529390 7.076786 25 C 4.973012 7.936113 8.907057 4.400217 6.065602 26 C 5.254813 2.375976 3.627872 2.357673 2.958179 27 C 6.423558 3.626433 2.351183 2.647272 3.572663 28 C 7.602498 4.082148 1.346378 4.033710 4.571764 29 C 7.848462 3.620339 2.355936 4.946551 5.045820 30 C 6.926591 2.346916 3.614131 4.796957 4.628472 31 C 5.593941 1.355652 4.073115 3.684536 3.622249 32 H 7.993304 6.874442 6.524106 4.708073 3.122817 33 H 6.729161 3.345714 4.853829 4.246194 2.133525 34 H 4.077085 4.769215 5.746980 0.978850 3.236711 35 H 2.858964 2.265112 6.244417 3.361210 4.105455 36 H 2.451050 7.214454 10.600105 6.001613 6.793125 37 H 4.426900 8.677689 11.295086 6.499800 7.202954 38 H 6.776661 10.749600 12.580354 7.893289 8.701913 39 H 7.115660 9.692848 9.658111 5.724996 7.417066 40 H 4.911201 7.321508 7.914974 3.567309 5.593148 41 H 6.561669 4.514848 2.592999 2.248545 3.694376 42 H 8.887283 4.508544 2.599758 5.991413 6.008499 43 H 7.368514 2.559789 4.514131 5.766997 5.365255 44 H 4.108689 2.313054 6.128132 3.364917 2.072394 45 H 3.472746 3.844699 6.735615 2.717704 2.046493 46 H 4.221848 4.646603 5.538230 2.604086 5.144201 47 H 3.518555 4.379303 6.626885 3.933269 5.938442 48 H 4.646072 3.475183 4.927568 3.337888 5.216111 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428696 6.389697 0.000000 9 N 9.081764 11.159654 7.616889 0.000000 10 C 1.321598 1.358164 5.709067 9.847580 0.000000 11 C 2.203397 1.322046 5.621587 11.239050 2.086615 12 C 2.430502 3.595007 3.343637 9.958970 3.466766 13 C 3.268427 4.342379 2.936233 9.932565 4.233654 14 C 4.599307 5.839094 2.466973 10.019206 5.691046 15 C 5.704433 6.833322 3.156325 10.327276 6.707231 16 C 4.710490 6.397727 1.304289 8.879950 5.968049 17 C 5.996159 8.001306 2.305012 7.760184 7.316625 18 C 5.206895 7.320640 1.376171 6.856120 6.511108 19 C 8.152287 10.289663 6.471214 1.163350 9.004996 20 C 5.574384 7.804143 2.454856 5.389467 6.796870 21 C 6.461368 8.718348 3.724407 4.831537 7.647353 22 C 7.174239 9.428701 4.867728 3.509044 8.249734 23 C 7.105887 9.309545 5.075062 2.592283 8.080187 24 C 6.307412 8.456603 4.238823 3.509302 7.276038 25 C 5.491282 7.665187 2.858263 4.832203 6.594144 26 C 3.957167 4.230303 4.394357 11.253169 4.541213 27 C 4.285896 4.257645 5.157058 11.402370 4.592325 28 C 5.350001 4.781131 6.511979 12.711327 5.402286 29 C 6.050648 5.253945 7.185977 13.809650 6.094354 30 C 5.822825 5.227391 6.663072 13.695299 6.055127 31 C 4.845977 4.735297 5.331352 12.482856 5.328944 32 H 2.100625 2.150666 6.334755 9.547866 1.081667 33 H 3.230928 2.150416 6.103831 12.181912 3.146738 34 H 3.243116 4.991791 1.871850 8.084173 4.357744 35 H 5.084458 6.085136 3.317763 10.924885 6.118958 36 H 6.860087 8.892979 3.349006 7.722098 8.169906 37 H 6.823482 9.041522 4.065999 5.637486 8.039282 38 H 7.994578 10.235004 5.828117 3.490094 9.041244 39 H 6.580025 8.606384 4.881071 3.490950 7.420938 40 H 5.109810 7.162087 2.511456 5.648263 6.180159 41 H 4.072164 4.329048 4.902324 10.586735 4.387518 42 H 6.987790 5.959469 8.262295 14.807523 6.901776 43 H 6.627942 5.917267 7.425744 14.614048 6.839204 44 H 3.262681 3.967532 4.052628 10.891570 4.125050 45 H 2.527363 4.201095 2.745524 9.134497 3.762624 46 H 5.591146 6.853138 2.959123 9.580181 6.575817 47 H 6.617721 7.836891 3.472846 10.541523 7.685004 48 H 6.028950 6.810025 4.157513 11.270931 6.880136 11 12 13 14 15 11 C 0.000000 12 C 2.515770 0.000000 13 C 3.324626 1.554222 0.000000 14 C 4.741731 2.544915 1.562861 0.000000 15 C 5.811144 3.913759 2.553551 1.532996 0.000000 16 C 5.413854 2.953153 2.505731 1.501884 2.481028 17 C 7.162721 4.732629 4.781299 3.914689 4.691842 18 C 6.619511 4.331703 4.226562 3.661955 4.345264 19 C 10.280841 8.883317 8.850637 8.888962 9.227982 20 C 7.321073 5.299350 5.225549 4.916096 5.463663 21 C 8.295323 6.323301 6.462092 6.129645 6.763730 22 C 9.166613 7.399324 7.522785 7.323873 7.871943 23 C 9.169400 7.597787 7.555066 7.514597 7.902855 24 C 8.298017 6.772623 6.532889 6.569563 6.831062 25 C 7.331729 5.582495 5.284257 5.209776 5.523465 26 C 3.187089 2.502823 1.520208 2.534757 3.001391 27 C 3.557529 3.558761 2.529382 3.631774 3.688134 28 C 4.185423 4.691573 3.804258 4.784196 4.697685 29 C 4.494112 5.048803 4.347020 5.135732 5.138171 30 C 4.200486 4.366722 3.844402 4.425719 4.666247 31 C 3.551852 3.092122 2.557076 3.118733 3.625089 32 H 3.131246 4.454039 5.157532 6.595832 7.552589 33 H 1.080664 2.847595 3.526546 4.801370 5.821353 34 H 4.364778 2.663515 1.921356 2.472137 3.048940 35 H 4.863015 2.745062 2.170144 1.093044 2.158205 36 H 8.081073 5.685924 5.840121 4.953268 5.697661 37 H 8.534779 6.468533 6.753641 6.299212 7.052482 38 H 9.998019 8.253977 8.482696 8.257834 8.857735 39 H 8.554754 7.242272 6.880396 7.045077 7.164524 40 H 6.798278 5.117257 4.578759 4.582197 4.735961 41 H 3.863795 3.802591 2.722958 3.875168 3.838186 42 H 5.318114 6.093949 5.431341 6.189491 6.109505 43 H 4.863849 5.049450 4.694523 5.099557 5.379640 44 H 2.727854 1.090508 2.193504 2.811129 4.225801 45 H 3.309891 1.091115 2.181703 2.753220 4.188195 46 H 5.988437 4.210901 2.772399 2.166508 1.092399 47 H 6.772873 4.711506 3.507575 2.172276 1.092945 48 H 5.768979 4.233585 2.815853 2.172032 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726414 6.610153 5.692774 0.000000 20 C 3.590448 2.535615 1.466761 4.226117 0.000000 21 C 4.716927 3.032164 2.500745 3.716796 1.403202 22 C 5.971898 4.410161 3.771767 2.451249 2.424116 23 C 6.314500 5.205639 4.263851 1.428932 2.797184 24 C 5.532192 4.942876 3.760028 2.451194 2.424733 25 C 4.148585 3.760434 2.481918 3.717146 1.402993 26 C 3.850544 6.217394 5.715596 10.202030 6.705087 27 C 4.868777 7.214293 6.515894 10.419004 7.308429 28 C 6.129094 8.515550 7.875195 11.751054 8.693011 29 C 6.577134 8.977060 8.523961 12.809239 9.494924 30 C 5.864792 8.201904 7.933822 12.641617 9.044843 31 C 4.514012 6.830173 6.574581 11.406405 7.713087 32 H 6.758734 7.926908 7.031345 8.801026 7.105773 33 H 5.676861 7.564030 7.156356 11.193174 8.008742 34 H 2.412583 4.131547 3.108343 7.020819 3.706414 35 H 2.121051 4.272452 4.332268 9.781109 5.694181 36 H 3.491443 1.081058 2.215521 6.611643 2.942262 37 H 4.824474 2.746888 2.727972 4.584403 2.163214 38 H 6.862374 5.077630 4.648240 2.673125 3.409001 39 H 6.175217 5.882379 4.631248 2.673439 3.409764 40 H 3.766964 4.026875 2.681385 4.593311 2.152999 41 H 4.889197 7.110244 6.236239 9.646781 6.839685 42 H 7.644926 10.048578 9.603925 13.824358 10.567538 43 H 6.510091 8.765728 8.639056 13.542075 9.826072 44 H 3.359267 5.080043 4.953173 9.799766 6.063409 45 H 2.559120 3.872544 3.486211 8.044695 4.415629 46 H 2.756283 4.797757 4.168789 8.517895 5.050187 47 H 2.702932 4.532673 4.420978 9.432963 5.596820 48 H 3.435155 5.726843 5.396878 10.189240 6.502770 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411227 1.403059 0.000000 24 C 2.793545 2.431378 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967964 8.999631 8.949171 7.849395 6.649539 27 C 8.626936 9.520534 9.268551 8.057362 6.989116 28 C 10.013233 10.904835 10.627423 9.395445 8.354296 29 C 10.780175 11.772914 11.622207 10.444010 9.319468 30 C 10.267450 11.363552 11.376839 10.291315 9.073649 31 C 8.911887 10.034641 10.110746 9.076586 7.823979 32 H 7.865422 8.297469 8.021050 7.270922 6.783168 33 H 9.012745 9.970613 10.030419 9.139906 8.091217 34 H 5.029793 5.920516 5.767944 4.661183 3.470798 35 H 6.797954 8.064099 8.383657 7.524504 6.151330 36 H 2.940048 4.261540 5.278858 5.290424 4.290531 37 H 1.085433 2.135516 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144950 1.084695 41 H 8.174242 8.951509 8.567813 7.305564 6.341044 42 H 11.858741 12.839018 12.658807 11.460798 10.359811 43 H 11.003306 12.152288 12.248381 11.207907 9.956670 44 H 7.008965 8.164306 8.484995 7.726792 6.498050 45 H 5.334363 6.431899 6.740067 6.042520 4.861878 46 H 6.414693 7.393623 7.255632 6.089181 4.861859 47 H 6.811111 7.960429 8.092331 7.110054 5.798234 48 H 7.818067 8.910431 8.888885 7.764412 6.488255 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789203 2.385327 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507258 5.412164 6.187465 6.972768 7.047310 33 H 3.029426 3.508824 3.876269 3.858918 3.416968 34 H 3.192588 3.612350 4.998959 5.878808 5.632095 35 H 2.761868 4.048084 5.009127 5.062325 4.101983 36 H 7.271812 8.289961 9.586954 10.019028 9.199572 37 H 8.272343 9.073362 10.446747 11.099610 10.461926 38 H 9.975244 10.539572 11.924862 12.764221 12.310564 39 H 8.075267 8.096837 9.378989 10.520034 10.510169 40 H 5.840313 6.067401 7.410424 8.422147 8.265151 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413271 3.873590 3.383488 2.165421 1.084906 44 H 2.739430 3.977594 4.907963 4.960370 4.030944 45 H 3.453172 4.465093 5.683939 6.108616 5.413809 46 H 3.330036 3.685500 4.786089 5.491242 5.257728 47 H 4.009208 4.748963 5.679619 6.002471 5.433548 48 H 2.665092 3.207633 3.966951 4.283539 3.885938 31 32 33 34 35 31 C 0.000000 32 H 6.363689 0.000000 33 H 2.966033 4.162851 0.000000 34 H 4.428286 4.985641 4.936336 0.000000 35 H 2.822194 7.099958 4.713772 3.478329 0.000000 36 H 7.829351 8.732007 8.488205 5.171439 5.219359 37 H 9.082473 8.325769 9.186817 5.558668 6.815436 38 H 10.966862 9.046353 10.806803 6.942772 8.936761 39 H 9.374301 7.324065 9.421222 4.961547 8.060672 40 H 7.073790 6.435888 7.515887 2.703072 5.604248 41 H 3.371248 5.057558 4.094107 3.176230 4.531431 42 H 3.392062 7.729857 4.620965 6.934223 6.071511 43 H 2.137773 7.851754 3.940313 6.552804 4.572821 44 H 2.797357 5.163325 2.684236 3.641854 2.564905 45 H 4.096418 4.613604 3.793019 2.552826 3.055645 46 H 4.260106 7.310221 6.158683 2.615569 3.063796 47 H 4.433334 8.529887 6.745872 3.862378 2.517328 48 H 3.079621 7.764979 5.621545 3.717255 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324862 0.000000 38 H 4.726969 2.462526 0.000000 39 H 6.304200 4.963924 4.307898 0.000000 40 H 4.757350 4.302271 4.962781 2.477742 0.000000 41 H 8.185448 8.731976 9.991560 7.243224 5.377466 42 H 11.087161 12.184134 13.834808 11.494589 9.442865 43 H 9.714934 11.114581 13.068597 11.478533 9.188252 44 H 5.965951 7.011546 8.965258 8.253430 6.074715 45 H 4.771299 5.428286 7.243943 6.627412 4.575253 46 H 5.813996 6.860852 8.424721 6.308631 3.967719 47 H 5.432701 7.011856 8.900479 7.515333 5.116979 48 H 6.732083 8.111635 9.907422 8.018025 5.634589 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523287 0.000000 44 H 4.465624 5.956984 4.509841 0.000000 45 H 4.539652 7.164243 6.067673 1.773165 0.000000 46 H 3.523851 6.455156 6.092757 4.758787 4.400553 47 H 4.916987 6.925717 6.014405 4.911369 4.844931 48 H 3.563095 5.188423 4.586178 4.420194 4.745674 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327059 0.0737500 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8661360198 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8117295209 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= 0.000025 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 3.33D-15 for 229. 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 3.11D-15 for 2366. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2355 79. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000269 -0.000002958 -0.000001964 2 9 -0.000000623 -0.000001545 -0.000000910 3 9 0.000001979 0.000002643 0.000001379 4 8 0.000000564 0.000000745 0.000000553 5 7 -0.000001780 0.000000531 0.000000926 6 7 -0.000002589 0.000001592 0.000001409 7 7 -0.000002913 0.000002433 0.000002077 8 7 0.000000536 -0.000000907 -0.000000630 9 7 0.000000204 0.000001951 0.000001318 10 6 -0.000002679 0.000002073 0.000001713 11 6 -0.000002308 0.000001031 0.000000881 12 6 -0.000001370 -0.000000125 0.000000165 13 6 0.000000002 -0.000000264 -0.000000061 14 6 0.000000753 -0.000001284 -0.000000984 15 6 0.000002300 -0.000001305 -0.000001284 16 6 0.000000450 -0.000001523 -0.000000986 17 6 -0.000000239 -0.000002618 -0.000001442 18 6 0.000000025 -0.000001345 -0.000001065 19 6 -0.000000021 0.000001422 0.000000764 20 6 0.000000018 -0.000000669 -0.000000559 21 6 -0.000000661 -0.000001134 -0.000000374 22 6 -0.000000874 -0.000000283 -0.000000070 23 6 0.000000266 0.000000641 0.000000379 24 6 0.000000829 0.000001093 0.000000552 25 6 0.000000792 0.000000448 0.000000119 26 6 0.000000586 0.000000144 -0.000000021 27 6 0.000000982 0.000001272 0.000000724 28 6 0.000001761 0.000001543 0.000000499 29 6 0.000001024 0.000000852 0.000000442 30 6 0.000000322 -0.000000185 -0.000000182 31 6 0.000000398 -0.000000596 -0.000000474 32 1 -0.000002998 0.000003037 0.000002526 33 1 -0.000002295 0.000000664 0.000000833 34 1 0.000000446 0.000000616 -0.000000032 35 1 0.000000405 -0.000002025 -0.000001300 36 1 -0.000000801 -0.000003130 -0.000001874 37 1 -0.000001309 -0.000001911 -0.000000968 38 1 -0.000001248 -0.000000692 -0.000000216 39 1 0.000001382 0.000001956 0.000000960 40 1 0.000001343 0.000000700 0.000000252 41 1 0.000001480 0.000001831 0.000000912 42 1 0.000001385 0.000001143 0.000000445 43 1 0.000000186 -0.000000816 -0.000000558 44 1 -0.000001771 -0.000001057 -0.000000197 45 1 -0.000001692 -0.000000708 -0.000000166 46 1 0.000002694 -0.000000423 -0.000000756 47 1 0.000002742 -0.000001890 -0.000001699 48 1 0.000002587 -0.000000964 -0.000001057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003130 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 0.000000299 RMS 0.000000066 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= 4.05D-11 DEPred=-2.11D-11 R=-1.92D+00 Trust test=-1.92D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-7.16916342D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.39759572D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003198 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 -0.00000 0.00000 -0.00000 -0.00000 3.27922 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R4 2.54429 -0.00000 0.00000 -0.00000 -0.00000 2.54428 R5 2.65515 -0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.84976 -0.00000 0.00000 -0.00000 -0.00000 1.84976 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54119 0.00000 0.00000 0.00000 0.00000 2.54119 R9 2.72580 -0.00000 0.00000 -0.00000 -0.00000 2.72580 R10 2.49746 -0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49830 0.00000 0.00000 0.00000 0.00000 2.49830 R13 2.46475 0.00000 0.00000 0.00000 0.00000 2.46475 R14 2.60059 -0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 -0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70029 -0.00000 0.00000 -0.00000 -0.00000 2.70029 R33 2.65167 0.00000 0.00000 0.00000 0.00000 2.65167 R34 2.65127 0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65140 0.00000 0.00000 0.00000 0.00000 2.65140 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64971 0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 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 1.56443 -0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85047 -0.00000 0.00000 -0.00000 -0.00000 1.85047 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11244 -0.00000 0.00000 -0.00000 -0.00000 2.11243 A5 2.25108 0.00000 0.00000 0.00000 0.00000 2.25108 A6 1.78642 -0.00000 0.00000 -0.00000 -0.00000 1.78642 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96125 -0.00000 0.00000 -0.00000 -0.00000 1.96125 A9 2.01067 0.00000 0.00000 -0.00000 -0.00000 2.01067 A10 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A11 2.15103 0.00000 0.00000 0.00000 0.00000 2.15103 A12 1.92757 -0.00000 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 1.94258 -0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90267 0.00000 0.00000 0.00000 0.00000 1.90267 A17 1.86640 0.00000 0.00000 -0.00000 -0.00000 1.86640 A18 1.93474 0.00000 0.00000 0.00000 0.00000 1.93475 A19 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91787 A20 1.89779 -0.00000 0.00000 0.00000 0.00000 1.89779 A21 1.91674 -0.00000 0.00000 -0.00000 -0.00000 1.91674 A22 1.93029 -0.00000 0.00000 -0.00000 -0.00000 1.93029 A23 1.87349 0.00000 0.00000 0.00000 0.00000 1.87349 A24 1.91044 0.00000 0.00000 0.00000 0.00000 1.91044 A25 1.90219 0.00000 0.00000 0.00000 0.00000 1.90219 A26 1.93024 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A27 1.93973 0.00000 0.00000 0.00000 0.00000 1.93973 A28 1.91418 -0.00000 0.00000 0.00000 0.00000 1.91418 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91406 -0.00000 0.00000 -0.00000 -0.00000 1.91405 A31 1.90935 -0.00000 0.00000 -0.00000 -0.00000 1.90935 A32 1.89583 0.00000 0.00000 -0.00000 -0.00000 1.89582 A33 1.92139 0.00000 0.00000 -0.00000 -0.00000 1.92139 A34 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A35 1.92829 0.00000 0.00000 -0.00000 -0.00000 1.92829 A36 1.89764 0.00000 0.00000 0.00000 0.00000 1.89764 A37 1.89452 0.00000 0.00000 0.00000 0.00000 1.89452 A38 1.89240 0.00000 0.00000 0.00000 0.00000 1.89240 A39 1.98203 0.00000 0.00000 0.00000 0.00000 1.98203 A40 2.15582 -0.00000 0.00000 -0.00000 -0.00000 2.15581 A41 2.14534 -0.00000 0.00000 0.00000 0.00000 2.14534 A42 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10815 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A44 2.24822 0.00000 0.00000 0.00000 0.00000 2.24822 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08372 0.00000 0.00000 0.00000 0.00000 2.08372 A47 2.20895 -0.00000 0.00000 -0.00000 -0.00000 2.20894 A48 2.11562 -0.00000 0.00000 -0.00000 -0.00000 2.11562 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07813 -0.00000 0.00000 -0.00000 -0.00000 2.07813 A51 2.10696 0.00000 0.00000 0.00000 0.00000 2.10696 A52 2.09791 -0.00000 0.00000 0.00000 0.00000 2.09791 A53 2.07814 -0.00000 0.00000 -0.00000 -0.00000 2.07814 A54 2.08860 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A55 2.10152 -0.00000 0.00000 0.00000 0.00000 2.10152 A56 2.09302 0.00000 0.00000 -0.00000 -0.00000 2.09302 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09348 0.00000 0.00000 0.00000 0.00000 2.09348 A59 2.09722 0.00000 0.00000 -0.00000 -0.00000 2.09722 A60 2.08824 -0.00000 0.00000 -0.00000 -0.00000 2.08824 A61 2.09302 0.00000 0.00000 0.00000 0.00000 2.09302 A62 2.10192 -0.00000 0.00000 -0.00000 -0.00000 2.10192 A63 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A64 2.08253 0.00000 0.00000 0.00000 0.00000 2.08254 A65 2.09345 -0.00000 0.00000 -0.00000 -0.00000 2.09345 A66 2.10013 -0.00000 0.00000 0.00000 0.00000 2.10013 A67 2.13671 0.00000 0.00000 -0.00000 -0.00000 2.13671 A68 2.04572 -0.00000 0.00000 -0.00000 -0.00000 2.04572 A69 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08747 -0.00000 0.00000 -0.00000 -0.00000 2.08747 A71 2.10189 -0.00000 0.00000 -0.00000 -0.00000 2.10189 A72 2.07048 0.00000 0.00000 0.00000 0.00000 2.07048 A73 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A74 2.13573 -0.00000 0.00000 -0.00000 -0.00000 2.13573 A75 2.06327 0.00000 0.00000 0.00000 0.00000 2.06327 A76 2.10042 -0.00000 0.00000 -0.00000 -0.00000 2.10042 A77 2.11950 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D102 0.03242 -0.00000 0.00000 -0.00000 -0.00000 0.03241 D103 0.00100 -0.00000 0.00000 0.00000 0.00000 0.00100 D104 3.13693 0.00000 0.00000 0.00000 0.00000 3.13693 D105 -0.02773 0.00000 0.00000 0.00000 0.00000 -0.02773 D106 3.10240 0.00000 0.00000 0.00000 0.00000 3.10241 D107 -3.13141 -0.00000 0.00000 -0.00000 -0.00000 -3.13141 D108 -0.00128 0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.13922 0.00000 0.00000 0.00000 0.00000 3.13922 D110 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D111 0.00334 0.00000 0.00000 0.00000 0.00000 0.00334 D112 -3.13584 -0.00000 0.00000 -0.00000 -0.00000 -3.13584 D113 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D114 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D115 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 D116 3.14016 0.00000 0.00000 0.00000 0.00000 3.14016 D117 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D120 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D121 3.13078 0.00000 0.00000 0.00000 0.00000 3.13079 D122 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D123 -0.00976 0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.548700D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995441 7.984301 6.706313 2 9 0 -2.014304 10.796743 2.824211 3 9 0 2.463721 9.476344 0.054265 4 8 0 1.049213 8.394200 4.507365 5 7 0 1.083041 11.160032 5.095515 6 7 0 2.108687 10.875574 5.924569 7 7 0 2.700881 12.490029 4.453940 8 7 0 -0.529430 7.361503 6.476603 9 7 0 3.814989 4.264237 11.912594 10 6 0 3.051104 11.699980 5.501688 11 6 0 1.454089 12.114981 4.224472 12 6 0 -0.144468 10.404113 5.144605 13 6 0 -0.084092 9.167665 4.204839 14 6 0 -1.387654 8.322022 4.372604 15 6 0 -1.376629 7.099758 3.447387 16 6 0 -1.519682 7.874242 5.800090 17 6 0 -2.201414 7.296720 8.061958 18 6 0 -0.888167 7.035723 7.764633 19 6 0 3.016089 4.736459 11.211060 20 6 0 0.111764 6.450627 8.664181 21 6 0 -0.089864 6.417287 10.052422 22 6 0 0.857262 5.852834 10.892009 23 6 0 2.034531 5.316024 10.349379 24 6 0 2.251863 5.351055 8.964600 25 6 0 1.295158 5.914817 8.134203 26 6 0 0.062854 9.644522 2.768856 27 6 0 1.203641 9.323505 2.033381 28 6 0 1.350559 9.800485 0.738760 29 6 0 0.394167 10.599679 0.128421 30 6 0 -0.749352 10.926287 0.851616 31 6 0 -0.894020 10.448224 2.145028 32 1 0 4.024359 11.736125 5.972294 33 1 0 0.792820 12.501723 3.462246 34 1 0 0.850013 7.941970 5.352323 35 1 0 -2.242500 8.956747 4.125403 36 1 0 -2.739547 7.104412 8.979627 37 1 0 -0.985693 6.851835 10.484653 38 1 0 0.697472 5.832383 11.965091 39 1 0 3.163836 4.934679 8.549075 40 1 0 1.454578 5.937081 7.061519 41 1 0 1.972599 8.706125 2.481033 42 1 0 0.543374 10.955649 -0.885236 43 1 0 -1.529829 11.547840 0.425532 44 1 0 -0.974923 11.057098 4.874119 45 1 0 -0.276430 10.078954 6.177751 46 1 0 -0.498372 6.482906 3.651088 47 1 0 -2.273730 6.494762 3.601390 48 1 0 -1.346476 7.412751 2.400484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893177 0.000000 3 F 8.733750 5.428514 0.000000 4 O 4.621972 4.241504 4.796036 0.000000 5 N 5.414236 3.858023 5.491383 2.827877 0.000000 6 N 5.917999 5.159214 6.045193 3.047650 1.349147 7 N 7.604134 5.268415 5.338135 4.416636 2.190415 8 N 2.553793 5.229311 7.394453 2.726990 4.351585 9 N 9.344848 12.619548 13.023515 8.918718 10.074130 10 C 7.198479 5.800265 5.913036 3.990542 2.080815 11 C 6.558992 3.965884 5.037101 3.753420 1.344738 12 C 4.052464 3.005773 5.794391 2.422952 1.442429 13 C 4.016675 2.878498 4.879949 1.405044 2.474879 14 C 2.853986 2.985708 5.900305 2.441658 3.831610 15 C 3.744806 3.802983 5.648869 2.946836 5.025150 16 C 1.735287 4.200181 7.172777 2.922450 4.250530 17 C 1.714940 6.302314 9.520368 4.940261 5.874743 18 C 2.541740 6.310406 8.754516 4.026003 5.293371 19 C 8.184113 11.505265 12.134483 7.885886 9.077381 20 C 3.979966 7.583808 9.424294 4.683526 5.988093 21 C 4.700463 8.667764 10.762981 5.996110 6.959904 22 C 6.075073 9.888250 11.539811 6.874524 7.862358 23 C 6.759604 10.151822 11.112238 6.676462 7.915860 24 C 6.290313 9.249869 9.821250 5.529380 7.076735 25 C 4.973014 7.936105 8.907043 4.400203 6.065550 26 C 5.254814 2.375976 3.627872 2.357673 2.958191 27 C 6.423555 3.626432 2.351183 2.647272 3.572680 28 C 7.602495 4.082149 1.346377 4.033711 4.571788 29 C 7.848460 3.620339 2.355936 4.946551 5.045846 30 C 6.926592 2.346917 3.614131 4.796957 4.628496 31 C 5.593944 1.355652 4.073115 3.684536 3.622266 32 H 7.993282 6.874469 6.524206 4.708075 3.122816 33 H 6.729190 3.345742 4.853778 4.246146 2.133525 34 H 4.077082 4.769213 5.746980 0.978850 3.236692 35 H 2.858963 2.265118 6.244411 3.361209 4.105460 36 H 2.451049 7.214460 10.600102 6.001616 6.793126 37 H 4.426897 8.677713 11.295110 6.499824 7.202988 38 H 6.776659 10.749618 12.580377 7.893309 8.701930 39 H 7.115663 9.692833 9.658089 5.724975 7.416995 40 H 4.911206 7.321491 7.914945 3.567276 5.593070 41 H 6.561665 4.514848 2.592999 2.248546 3.694386 42 H 8.887280 4.508544 2.599758 5.991413 6.008527 43 H 7.368517 2.559790 4.514131 5.766997 5.365279 44 H 4.108712 2.313054 6.128136 3.364916 2.072396 45 H 3.472747 3.844692 6.735625 2.717704 2.046490 46 H 4.221842 4.646608 5.538213 2.604088 5.144195 47 H 3.518542 4.379310 6.626868 3.933270 5.938440 48 H 4.646065 3.475190 4.927551 3.337891 5.216115 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428668 6.389668 0.000000 9 N 9.081723 11.159588 7.616891 0.000000 10 C 1.321598 1.358164 5.709033 9.847513 0.000000 11 C 2.203397 1.322046 5.621566 11.239006 2.086615 12 C 2.430500 3.595007 3.343634 9.958968 3.466765 13 C 3.268440 4.342375 2.936232 9.932569 4.233661 14 C 4.599307 5.839094 2.466974 10.019210 5.691046 15 C 5.704441 6.833320 3.156328 10.327284 6.707236 16 C 4.710472 6.397715 1.304290 8.879952 5.968031 17 C 5.996132 8.001296 2.305012 7.760184 7.316599 18 C 5.206863 7.320615 1.376171 6.856121 6.511072 19 C 8.152245 10.289600 6.471216 1.163350 9.004930 20 C 5.574346 7.804104 2.454857 5.389467 6.796822 21 C 6.461356 8.718339 3.724411 4.831536 7.647333 22 C 7.174221 9.428681 4.867731 3.509043 8.249704 23 C 7.105845 9.309488 5.075063 2.592283 8.080125 24 C 6.307345 8.456513 4.238822 3.509303 7.275946 25 C 5.491214 7.665103 2.858261 4.832204 6.594057 26 C 3.957202 4.230320 4.394356 11.253174 4.541246 27 C 4.285950 4.257665 5.157054 11.402376 4.592375 28 C 5.350064 4.781169 6.511976 12.711334 5.402353 29 C 6.050705 5.253996 7.185975 13.809656 6.094422 30 C 5.822869 5.227440 6.663072 13.695304 6.055182 31 C 4.846009 4.735331 5.331352 12.482861 5.328983 32 H 2.100625 2.150666 6.334717 9.547780 1.081667 33 H 3.230928 2.150416 6.103815 12.181874 3.146738 34 H 3.243109 4.991757 1.871847 8.084179 4.357722 35 H 5.084459 6.085148 3.317764 10.924887 6.118964 36 H 6.860060 8.892973 3.349007 7.722100 8.169880 37 H 6.823491 9.041546 4.066006 5.637484 8.039290 38 H 7.994575 10.235003 5.828122 3.490092 9.041231 39 H 6.579940 8.606264 4.881068 3.490953 7.420820 40 H 5.109720 7.161974 2.511451 5.648263 6.180047 41 H 4.072220 4.329052 4.902319 10.586742 4.387562 42 H 6.987851 5.959527 8.262292 14.807529 6.901850 43 H 6.627982 5.917322 7.425744 14.614053 6.839258 44 H 3.262674 3.967540 4.052634 10.891572 4.125049 45 H 2.527348 4.201093 2.745517 9.134499 3.762614 46 H 5.591154 6.853125 2.959127 9.580191 6.575816 47 H 6.617723 7.836889 3.472848 10.541530 7.685004 48 H 6.028969 6.810032 4.157516 11.270941 6.880153 11 12 13 14 15 11 C 0.000000 12 C 2.515771 0.000000 13 C 3.324614 1.554222 0.000000 14 C 4.741728 2.544916 1.562860 0.000000 15 C 5.811135 3.913762 2.553552 1.532997 0.000000 16 C 5.413849 2.953154 2.505731 1.501884 2.481028 17 C 7.162726 4.732638 4.781303 3.914689 4.691837 18 C 6.619499 4.331706 4.226564 3.661955 4.345263 19 C 10.280800 8.883316 8.850640 8.888965 9.227988 20 C 7.321050 5.299351 5.225552 4.916098 5.463664 21 C 8.295331 6.323324 6.462108 6.129650 6.763728 22 C 9.166611 7.399342 7.522798 7.323878 7.871943 23 C 9.169363 7.597786 7.555069 7.514600 7.902861 24 C 8.297949 6.772603 6.532880 6.569563 6.831072 25 C 7.331664 5.582472 5.284246 5.209775 5.523475 26 C 3.187087 2.502827 1.520208 2.534755 3.001390 27 C 3.557519 3.558767 2.529382 3.631768 3.688124 28 C 4.185426 4.691581 3.804259 4.784191 4.697674 29 C 4.494131 5.048809 4.347020 5.135727 5.138161 30 C 4.200512 4.366726 3.844402 4.425718 4.666243 31 C 3.551870 3.092125 2.557076 3.118734 3.625090 32 H 3.131246 4.454037 5.157543 6.595832 7.552597 33 H 1.080664 2.847597 3.526522 4.801366 5.821336 34 H 4.364743 2.663510 1.921354 2.472134 3.048941 35 H 4.863027 2.745064 2.170143 1.093044 2.158205 36 H 8.081082 5.685935 5.840125 4.953267 5.697653 37 H 8.534818 6.468574 6.753667 6.299220 7.052476 38 H 9.998035 8.254006 8.482716 8.257841 8.857733 39 H 8.554658 7.242237 6.880378 7.045075 7.164539 40 H 6.798183 5.117214 4.578733 4.582193 4.735979 41 H 3.863772 3.802598 2.722958 3.875161 3.838174 42 H 5.318136 6.093956 5.431341 6.189486 6.109495 43 H 4.863883 5.049454 4.694523 5.099557 5.379639 44 H 2.727867 1.090508 2.193507 2.811140 4.225811 45 H 3.309894 1.091115 2.181702 2.753214 4.188190 46 H 5.988418 4.210903 2.772400 2.166508 1.092399 47 H 6.772868 4.711506 3.507575 2.172276 1.092945 48 H 5.768975 4.233588 2.815855 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726416 6.610153 5.692775 0.000000 20 C 3.590448 2.535615 1.466761 4.226117 0.000000 21 C 4.716929 3.032160 2.500745 3.716796 1.403202 22 C 5.971900 4.410158 3.771767 2.451249 2.424116 23 C 6.314502 5.205639 4.263852 1.428932 2.797185 24 C 5.532192 4.942879 3.760029 2.451194 2.424734 25 C 4.148585 3.760438 2.481919 3.717147 1.402993 26 C 3.850544 6.217396 5.715598 10.202033 6.705089 27 C 4.868772 7.214292 6.515893 10.419009 7.308429 28 C 6.129090 8.515549 7.875194 11.751060 8.693012 29 C 6.577131 8.977059 8.523960 12.809243 9.494925 30 C 5.864791 8.201906 7.933823 12.641621 9.044845 31 C 4.514013 6.830177 6.574584 11.406408 7.713089 32 H 6.758712 7.926870 7.031299 8.800943 7.105712 33 H 5.676861 7.564049 7.156354 11.193139 8.008728 34 H 2.412579 4.131547 3.108342 7.020825 3.706416 35 H 2.121051 4.272452 4.332268 9.781110 5.694182 36 H 3.491442 1.081058 2.215522 6.611645 2.942264 37 H 4.824479 2.746880 2.727973 4.584402 2.163215 38 H 6.862376 5.077625 4.648240 2.673125 3.409001 39 H 6.175216 5.882384 4.631249 2.673440 3.409764 40 H 3.766964 4.026882 2.681387 4.593311 2.152999 41 H 4.889191 7.110241 6.236237 9.646786 6.839685 42 H 7.644923 10.048577 9.603924 13.824363 10.567539 43 H 6.510092 8.765731 8.639058 13.542079 9.826075 44 H 3.359279 5.080063 4.953186 9.799769 6.063418 45 H 2.559113 3.872548 3.486212 8.044696 4.415630 46 H 2.756284 4.797752 4.168789 8.517904 5.050190 47 H 2.702931 4.532663 4.420975 9.432968 5.596819 48 H 3.435156 5.726838 5.396878 10.189248 6.502773 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411228 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967979 8.999644 8.949175 7.849386 6.649528 27 C 8.626951 9.520548 9.268554 8.057352 6.989103 28 C 10.013248 10.904850 10.627426 9.395436 8.354284 29 C 10.780189 11.772928 11.622211 10.444000 9.319456 30 C 10.267464 11.363566 11.376842 10.291307 9.073639 31 C 8.911902 10.034654 10.110750 9.076578 7.823970 32 H 7.865387 8.297422 8.020971 7.270815 6.783068 33 H 9.012763 9.970620 10.030389 9.139844 8.091159 34 H 5.029807 5.920529 5.767949 4.661176 3.470787 35 H 6.797959 8.064103 8.383658 7.524502 6.151328 36 H 2.940043 4.261536 5.278861 5.290432 4.290539 37 H 1.085433 2.135515 3.390983 3.878746 3.406596 38 H 2.149492 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144949 1.084694 41 H 8.174256 8.951523 8.567816 7.305554 6.341030 42 H 11.858755 12.839032 12.658810 11.460788 10.359800 43 H 11.003321 12.152302 12.248384 11.207900 9.956662 44 H 7.008994 8.164329 8.484999 7.726778 6.498036 45 H 5.334387 6.431919 6.740068 6.042501 4.861855 46 H 6.414691 7.393624 7.255640 6.089194 4.861872 47 H 6.811100 7.960421 8.092335 7.110069 5.798249 48 H 7.818067 8.910432 8.888892 7.764422 6.488264 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507299 5.412229 6.187551 6.972852 7.047375 33 H 3.029395 3.508774 3.876226 3.858897 3.416969 34 H 3.192586 3.612350 4.998958 5.878807 5.632094 35 H 2.761867 4.048080 5.009123 5.062322 4.101982 36 H 7.271814 8.289960 9.586953 10.019027 9.199574 37 H 8.272368 9.073386 10.446771 11.099635 10.461951 38 H 9.975264 10.539593 11.924884 12.764242 12.310585 39 H 8.075249 8.096817 9.378969 10.520015 10.510152 40 H 5.840289 6.067373 7.410397 8.422122 8.265130 41 H 2.147221 1.082981 2.149436 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383489 2.165420 1.084906 44 H 2.739431 3.977597 4.907966 4.960372 4.030946 45 H 3.453173 4.465100 5.683947 6.108621 5.413810 46 H 3.330034 3.685489 4.786076 5.491232 5.257724 47 H 4.009206 4.748953 5.679607 6.002461 5.433544 48 H 2.665091 3.207623 3.966938 4.283529 3.885934 31 32 33 34 35 31 C 0.000000 32 H 6.363734 0.000000 33 H 2.966033 4.162851 0.000000 34 H 4.428284 4.985624 4.936295 0.000000 35 H 2.822195 7.099962 4.713788 3.478325 0.000000 36 H 7.829355 8.731967 8.488231 5.171439 5.219357 37 H 9.082498 8.325761 9.186868 5.558689 6.815444 38 H 10.966881 9.046323 10.806830 6.942790 8.936767 39 H 9.374284 7.323931 9.421131 4.961532 8.060669 40 H 7.073769 6.435767 7.515798 2.703041 5.604243 41 H 3.371248 5.057621 4.094047 3.176230 4.531426 42 H 3.392061 7.729950 4.620949 6.934222 6.071508 43 H 2.137773 7.851817 3.940333 6.552802 4.572823 44 H 2.797358 5.163321 2.684258 3.641853 2.564917 45 H 4.096417 4.613590 3.793029 2.552823 3.055636 46 H 4.260106 7.310226 6.158652 2.615571 3.063796 47 H 4.433335 8.529889 6.745864 3.862377 2.517328 48 H 3.079622 7.765002 5.621527 3.717256 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324845 0.000000 38 H 4.726961 2.462525 0.000000 39 H 6.304210 4.963924 4.307899 0.000000 40 H 4.757361 4.302272 4.962781 2.477741 0.000000 41 H 8.185446 8.731999 9.991582 7.243203 5.377434 42 H 11.087160 12.184158 13.834830 11.494570 9.442840 43 H 9.714937 11.114606 13.068617 11.478517 9.188233 44 H 5.965972 7.011594 8.965291 8.253402 6.074683 45 H 4.771306 5.428330 7.243975 6.627381 4.575210 46 H 5.813989 6.860846 8.424719 6.308650 3.967742 47 H 5.432687 7.011836 8.900466 7.515356 5.117009 48 H 6.732076 8.111633 9.907422 8.018038 5.634603 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465626 5.956986 4.509842 0.000000 45 H 4.539660 7.164248 6.067673 1.773165 0.000000 46 H 3.523836 6.455145 6.092755 4.758796 4.400551 47 H 4.916974 6.925706 6.014405 4.911380 4.844923 48 H 3.563083 5.188411 4.586176 4.420202 4.745670 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327057 0.0737501 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8659478399 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8115413980 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= -0.000029 -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 3.77D-15 for 2906. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 2726 2709. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2906. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 2823 2443. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000203 -0.000003048 -0.000001827 2 9 -0.000000345 -0.000001645 -0.000000972 3 9 0.000002286 0.000002602 0.000001186 4 8 0.000000695 0.000000776 0.000000182 5 7 -0.000002230 0.000001002 0.000000618 6 7 -0.000001888 0.000001269 0.000001222 7 7 -0.000002808 0.000001976 0.000001516 8 7 0.000000247 -0.000000850 -0.000000655 9 7 0.000000060 0.000001989 0.000001156 10 6 -0.000002790 0.000002386 0.000002363 11 6 -0.000002534 0.000001148 0.000001447 12 6 -0.000001458 -0.000000591 -0.000000123 13 6 0.000000206 -0.000000047 -0.000000229 14 6 0.000000771 -0.000001276 -0.000000926 15 6 0.000002281 -0.000000984 -0.000000995 16 6 0.000000346 -0.000001784 -0.000001187 17 6 -0.000000458 -0.000002489 -0.000001677 18 6 0.000000096 -0.000001444 -0.000000719 19 6 0.000000201 0.000001401 0.000000957 20 6 0.000000022 -0.000000666 -0.000000360 21 6 -0.000000715 -0.000000996 -0.000000723 22 6 -0.000000431 -0.000000493 -0.000000190 23 6 -0.000000097 0.000000752 0.000000501 24 6 0.000000740 0.000001104 0.000000580 25 6 0.000000741 0.000000377 0.000000139 26 6 0.000000445 0.000000203 0.000000050 27 6 0.000001344 0.000001240 0.000000488 28 6 0.000001128 0.000001624 0.000001021 29 6 0.000001240 0.000000868 0.000000225 30 6 0.000000565 -0.000000254 -0.000000229 31 6 -0.000000114 -0.000000484 -0.000000235 32 1 -0.000002962 0.000003087 0.000002449 33 1 -0.000002248 0.000000718 0.000000909 34 1 0.000000670 0.000000282 0.000000412 35 1 0.000000313 -0.000001953 -0.000001352 36 1 -0.000000619 -0.000003158 -0.000001854 37 1 -0.000001296 -0.000001860 -0.000000962 38 1 -0.000001224 -0.000000671 -0.000000218 39 1 0.000001371 0.000001916 0.000001002 40 1 0.000001319 0.000000716 0.000000182 41 1 0.000001428 0.000001857 0.000000909 42 1 0.000001344 0.000001141 0.000000518 43 1 0.000000120 -0.000000815 -0.000000541 44 1 -0.000001892 -0.000001000 -0.000000430 45 1 -0.000001714 -0.000000546 -0.000000031 46 1 0.000002727 -0.000000441 -0.000000765 47 1 0.000002712 -0.000001976 -0.000001738 48 1 0.000002606 -0.000000963 -0.000001095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003158 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 0.000000326 RMS 0.000000068 Search for a local minimum. Step number 247 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 247 DE= -6.41D-11 DEPred=-2.55D-11 R= 2.52D+00 Trust test= 2.52D+00 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 247 246 245 244 243 242 241 240 239 238 RFO step: Lambda=-6.16217960D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.39759517D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002740 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 0.00000 0.00000 0.00000 0.00000 3.27922 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R4 2.54428 0.00000 0.00000 0.00000 0.00000 2.54429 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.84976 0.00000 0.00000 0.00000 0.00000 1.84976 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54119 -0.00000 0.00000 -0.00000 -0.00000 2.54119 R9 2.72580 0.00000 0.00000 0.00000 0.00000 2.72580 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49830 -0.00000 0.00000 -0.00000 -0.00000 2.49830 R13 2.46475 -0.00000 0.00000 -0.00000 -0.00000 2.46475 R14 2.60059 0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70029 0.00000 0.00000 0.00000 0.00000 2.70029 R33 2.65167 -0.00000 0.00000 -0.00000 -0.00000 2.65167 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65140 -0.00000 0.00000 -0.00000 -0.00000 2.65140 R38 2.05055 -0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64971 -0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 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 1.56443 0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85047 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 0.000027 0.000004 NO Predicted change in Energy=-1.925315D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995440 7.984304 6.706316 2 9 0 -2.014302 10.796731 2.824211 3 9 0 2.463746 9.476366 0.054285 4 8 0 1.049217 8.394193 4.507370 5 7 0 1.083031 11.160041 5.095507 6 7 0 2.108702 10.875577 5.924528 7 7 0 2.700842 12.490065 4.453914 8 7 0 -0.529432 7.361493 6.476604 9 7 0 3.814981 4.264218 11.912592 10 6 0 3.051099 11.700001 5.501640 11 6 0 1.454047 12.115011 4.224473 12 6 0 -0.144469 10.404106 5.144608 13 6 0 -0.084087 9.167659 4.204844 14 6 0 -1.387651 8.322016 4.372605 15 6 0 -1.376622 7.099752 3.447388 16 6 0 -1.519682 7.874235 5.800091 17 6 0 -2.201414 7.296725 8.061962 18 6 0 -0.888168 7.035720 7.764636 19 6 0 3.016082 4.736443 11.211060 20 6 0 0.111761 6.450621 8.664184 21 6 0 -0.089852 6.417313 10.052427 22 6 0 0.857273 5.852856 10.892014 23 6 0 2.034524 5.316012 10.349380 24 6 0 2.251841 5.351012 8.964597 25 6 0 1.295138 5.914778 8.134201 26 6 0 0.062861 9.644519 2.768862 27 6 0 1.203654 9.323511 2.033392 28 6 0 1.350577 9.800498 0.738775 29 6 0 0.394185 10.599689 0.128432 30 6 0 -0.749340 10.926287 0.851623 31 6 0 -0.894013 10.448218 2.145032 32 1 0 4.024367 11.736147 5.972221 33 1 0 0.792755 12.501761 3.462272 34 1 0 0.850018 7.941962 5.352328 35 1 0 -2.242496 8.956741 4.125402 36 1 0 -2.739545 7.104421 8.979634 37 1 0 -0.985666 6.851889 10.484660 38 1 0 0.697497 5.832429 11.965099 39 1 0 3.163801 4.934609 8.549071 40 1 0 1.454544 5.937019 7.061515 41 1 0 1.972613 8.706133 2.481046 42 1 0 0.543396 10.955664 -0.885222 43 1 0 -1.529819 11.547837 0.425537 44 1 0 -0.974931 11.057083 4.874124 45 1 0 -0.276421 10.078950 6.177756 46 1 0 -0.498366 6.482901 3.651091 47 1 0 -2.273724 6.494755 3.601388 48 1 0 -1.346466 7.412746 2.400485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893171 0.000000 3 F 8.733756 5.428514 0.000000 4 O 4.621972 4.241504 4.796036 0.000000 5 N 5.414234 3.858011 5.491362 2.827890 0.000000 6 N 5.918016 5.159200 6.045131 3.047641 1.349147 7 N 7.604132 5.268386 5.338102 4.416660 2.190415 8 N 2.553793 5.229310 7.394457 2.726992 4.351601 9 N 9.344847 12.619546 13.023509 8.918714 10.074154 10 C 7.198491 5.800242 5.912970 3.990548 2.080816 11 C 6.558980 3.965860 5.037103 3.753452 1.344738 12 C 4.052457 3.005774 5.794383 2.422954 1.442429 13 C 4.016674 2.878498 4.879948 1.405044 2.474880 14 C 2.853987 2.985704 5.900312 2.441659 3.831611 15 C 3.744812 3.802978 5.648883 2.946835 5.025150 16 C 1.735287 4.200178 7.172783 2.922452 4.250538 17 C 1.714940 6.302309 9.520371 4.940260 5.874747 18 C 2.541740 6.310403 8.754519 4.026002 5.293382 19 C 8.184113 11.505263 12.134479 7.885883 9.077405 20 C 3.979965 7.583805 9.424295 4.683525 5.988110 21 C 4.700464 8.667752 10.762970 5.996098 6.959898 22 C 6.075074 9.888240 11.539799 6.874512 7.862358 23 C 6.759603 10.151820 11.112235 6.676460 7.915883 24 C 6.290311 9.249875 9.821259 5.529389 7.076779 25 C 4.973012 7.936111 8.907054 4.400215 6.065595 26 C 5.254813 2.375976 3.627872 2.357673 2.958180 27 C 6.423557 3.626432 2.351183 2.647272 3.572666 28 C 7.602498 4.082148 1.346378 4.033710 4.571767 29 C 7.848462 3.620339 2.355936 4.946551 5.045823 30 C 6.926591 2.346916 3.614131 4.796957 4.628475 31 C 5.593942 1.355652 4.073115 3.684536 3.622250 32 H 7.993304 6.874445 6.524118 4.708074 3.122817 33 H 6.729165 3.345716 4.853824 4.246188 2.133525 34 H 4.077085 4.769215 5.746980 0.978850 3.236709 35 H 2.858964 2.265113 6.244416 3.361210 4.105455 36 H 2.451050 7.214455 10.600105 6.001614 6.793127 37 H 4.426899 8.677693 11.295090 6.499804 7.202962 38 H 6.776661 10.749604 12.580358 7.893292 8.701918 39 H 7.115660 9.692845 9.658107 5.724992 7.417056 40 H 4.911202 7.321505 7.914969 3.567303 5.593136 41 H 6.561669 4.514848 2.592999 2.248545 3.694378 42 H 8.887282 4.508544 2.599758 5.991413 6.008502 43 H 7.368515 2.559789 4.514131 5.766997 5.365257 44 H 4.108692 2.313055 6.128133 3.364917 2.072394 45 H 3.472748 3.844698 6.735616 2.717704 2.046492 46 H 4.221847 4.646604 5.538227 2.604086 5.144200 47 H 3.518552 4.379304 6.626883 3.933269 5.938442 48 H 4.646071 3.475184 4.927566 3.337888 5.216112 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428693 6.389694 0.000000 9 N 9.081760 11.159648 7.616889 0.000000 10 C 1.321598 1.358164 5.709064 9.847573 0.000000 11 C 2.203397 1.322046 5.621585 11.239045 2.086615 12 C 2.430502 3.595007 3.343636 9.958969 3.466766 13 C 3.268429 4.342378 2.936233 9.932565 4.233655 14 C 4.599307 5.839094 2.466973 10.019207 5.691046 15 C 5.704434 6.833321 3.156325 10.327278 6.707232 16 C 4.710489 6.397726 1.304289 8.879951 5.968048 17 C 5.996158 8.001306 2.305012 7.760184 7.316624 18 C 5.206892 7.320638 1.376171 6.856120 6.511105 19 C 8.152283 10.289657 6.471215 1.163350 9.004989 20 C 5.574381 7.804139 2.454857 5.389467 6.796865 21 C 6.461370 8.718350 3.724408 4.831537 7.647354 22 C 7.174240 9.428702 4.867728 3.509043 8.249734 23 C 7.105883 9.309540 5.075062 2.592283 8.080181 24 C 6.307403 8.456592 4.238823 3.509302 7.276026 25 C 5.491273 7.665176 2.858263 4.832204 6.594133 26 C 3.957171 4.230305 4.394357 11.253170 4.541217 27 C 4.285903 4.257647 5.157057 11.402371 4.592330 28 C 5.350008 4.781135 6.511978 12.711328 5.402293 29 C 6.050654 5.253949 7.185977 13.809651 6.094361 30 C 5.822830 5.227395 6.663072 13.695300 6.055133 31 C 4.845981 4.735299 5.331352 12.482857 5.328948 32 H 2.100625 2.150666 6.334752 9.547857 1.081667 33 H 3.230928 2.150416 6.103829 12.181908 3.146738 34 H 3.243116 4.991787 1.871850 8.084174 4.357742 35 H 5.084458 6.085137 3.317763 10.924885 6.118959 36 H 6.860086 8.892980 3.349006 7.722099 8.169905 37 H 6.823488 9.041530 4.066000 5.637485 8.039288 38 H 7.994581 10.235008 5.828118 3.490094 9.041247 39 H 6.580012 8.606367 4.881070 3.490950 7.420921 40 H 5.109796 7.162070 2.511455 5.648263 6.180142 41 H 4.072171 4.329049 4.902323 10.586736 4.387523 42 H 6.987797 5.959475 8.262294 14.807524 6.901784 43 H 6.627946 5.917272 7.425744 14.614049 6.839209 44 H 3.262681 3.967533 4.052628 10.891570 4.125050 45 H 2.527361 4.201095 2.745523 9.134497 3.762623 46 H 5.591147 6.853136 2.959124 9.580183 6.575817 47 H 6.617722 7.836890 3.472846 10.541524 7.685004 48 H 6.028953 6.810025 4.157513 11.270933 6.880138 11 12 13 14 15 11 C 0.000000 12 C 2.515770 0.000000 13 C 3.324624 1.554222 0.000000 14 C 4.741730 2.544915 1.562861 0.000000 15 C 5.811142 3.913760 2.553551 1.532996 0.000000 16 C 5.413854 2.953154 2.505731 1.501884 2.481028 17 C 7.162723 4.732631 4.781300 3.914689 4.691841 18 C 6.619511 4.331704 4.226562 3.661955 4.345264 19 C 10.280837 8.883317 8.850638 8.888963 9.227983 20 C 7.321071 5.299350 5.225549 4.916096 5.463663 21 C 8.295326 6.323305 6.462095 6.129646 6.763730 22 C 9.166615 7.399327 7.522787 7.323874 7.871943 23 C 9.169396 7.597787 7.555066 7.514598 7.902856 24 C 8.298008 6.772620 6.532887 6.569563 6.831064 25 C 7.331720 5.582491 5.284255 5.209775 5.523467 26 C 3.187088 2.502824 1.520208 2.534757 3.001391 27 C 3.557527 3.558762 2.529382 3.631773 3.688132 28 C 4.185423 4.691574 3.804258 4.784195 4.697683 29 C 4.494114 5.048804 4.347020 5.135731 5.138169 30 C 4.200488 4.366723 3.844402 4.425719 4.666246 31 C 3.551853 3.092123 2.557076 3.118734 3.625089 32 H 3.131246 4.454039 5.157533 6.595832 7.552590 33 H 1.080664 2.847595 3.526543 4.801369 5.821350 34 H 4.364774 2.663514 1.921356 2.472137 3.048941 35 H 4.863015 2.745062 2.170144 1.093044 2.158205 36 H 8.081075 5.685927 5.840122 4.953268 5.697659 37 H 8.534788 6.468541 6.753646 6.299213 7.052481 38 H 9.998024 8.253982 8.482699 8.257835 8.857735 39 H 8.554740 7.242266 6.880392 7.045077 7.164527 40 H 6.798264 5.117250 4.578755 4.582196 4.735965 41 H 3.863792 3.802592 2.722958 3.875167 3.838184 42 H 5.318116 6.093950 5.431341 6.189490 6.109504 43 H 4.863852 5.049450 4.694523 5.099557 5.379639 44 H 2.727855 1.090508 2.193504 2.811130 4.225802 45 H 3.309891 1.091115 2.181703 2.753220 4.188194 46 H 5.988434 4.210901 2.772399 2.166508 1.092399 47 H 6.772872 4.711506 3.507575 2.172276 1.092945 48 H 5.768978 4.233585 2.815853 2.172032 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726414 6.610153 5.692774 0.000000 20 C 3.590448 2.535615 1.466760 4.226117 0.000000 21 C 4.716927 3.032163 2.500745 3.716796 1.403202 22 C 5.971899 4.410161 3.771767 2.451249 2.424116 23 C 6.314501 5.205639 4.263851 1.428932 2.797185 24 C 5.532192 4.942876 3.760028 2.451194 2.424733 25 C 4.148585 3.760435 2.481918 3.717146 1.402993 26 C 3.850544 6.217394 5.715597 10.202030 6.705087 27 C 4.868776 7.214292 6.515893 10.419005 7.308429 28 C 6.129094 8.515550 7.875195 11.751055 8.693011 29 C 6.577134 8.977060 8.523961 12.809240 9.494924 30 C 5.864792 8.201905 7.933822 12.641618 9.044844 31 C 4.514012 6.830174 6.574582 11.406405 7.713087 32 H 6.758733 7.926906 7.031342 8.801018 7.105767 33 H 5.676861 7.564034 7.156357 11.193170 8.008741 34 H 2.412583 4.131548 3.108343 7.020820 3.706415 35 H 2.121051 4.272452 4.332268 9.781109 5.694181 36 H 3.491443 1.081058 2.215521 6.611643 2.942262 37 H 4.824475 2.746887 2.727972 4.584403 2.163214 38 H 6.862374 5.077629 4.648239 2.673125 3.409001 39 H 6.175217 5.882380 4.631248 2.673439 3.409764 40 H 3.766964 4.026876 2.681385 4.593311 2.152999 41 H 4.889196 7.110243 6.236239 9.646782 6.839686 42 H 7.644926 10.048578 9.603925 13.824359 10.567539 43 H 6.510091 8.765728 8.639056 13.542075 9.826073 44 H 3.359268 5.080046 4.953175 9.799766 6.063410 45 H 2.559120 3.872546 3.486211 8.044694 4.415629 46 H 2.756283 4.797756 4.168789 8.517897 5.050188 47 H 2.702932 4.532671 4.420978 9.432964 5.596820 48 H 3.435155 5.726842 5.396878 10.189241 6.502771 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411227 1.403059 0.000000 24 C 2.793545 2.431378 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967967 8.999633 8.949172 7.849393 6.649537 27 C 8.626939 9.520536 9.268552 8.057360 6.989114 28 C 10.013236 10.904838 10.627423 9.395444 8.354294 29 C 10.780178 11.772916 11.622208 10.444008 9.319466 30 C 10.267452 11.363554 11.376839 10.291314 9.073647 31 C 8.911890 10.034643 10.110747 9.076585 7.823977 32 H 7.865422 8.297467 8.021043 7.270909 6.783155 33 H 9.012749 9.970615 10.030416 9.139898 8.091209 34 H 5.029795 5.920518 5.767945 4.661182 3.470796 35 H 6.797955 8.064099 8.383657 7.524503 6.151330 36 H 2.940047 4.261539 5.278859 5.290425 4.290533 37 H 1.085433 2.135516 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878755 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144950 1.084695 41 H 8.174244 8.951511 8.567813 7.305563 6.341041 42 H 11.858743 12.839021 12.658808 11.460796 10.359809 43 H 11.003309 12.152291 12.248381 11.207906 9.956669 44 H 7.008969 8.164309 8.484995 7.726789 6.498047 45 H 5.334367 6.431902 6.740066 6.042516 4.861873 46 H 6.414693 7.393624 7.255634 6.089183 4.861861 47 H 6.811109 7.960427 8.092332 7.110056 5.798237 48 H 7.818067 8.910431 8.888887 7.764414 6.488257 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789203 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507263 5.412171 6.187475 6.972777 7.047317 33 H 3.029422 3.508818 3.876264 3.858915 3.416967 34 H 3.192587 3.612350 4.998959 5.878808 5.632095 35 H 2.761867 4.048084 5.009126 5.062325 4.101983 36 H 7.271813 8.289961 9.586954 10.019028 9.199573 37 H 8.272348 9.073366 10.446751 11.099615 10.461930 38 H 9.975247 10.539575 11.924866 12.764225 12.310568 39 H 8.075264 8.096833 9.378986 10.520031 10.510166 40 H 5.840309 6.067396 7.410420 8.422142 8.265147 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413271 3.873590 3.383488 2.165421 1.084906 44 H 2.739430 3.977595 4.907964 4.960371 4.030945 45 H 3.453173 4.465094 5.683940 6.108617 5.413809 46 H 3.330035 3.685498 4.786087 5.491240 5.257727 47 H 4.009207 4.748962 5.679617 6.002470 5.433547 48 H 2.665092 3.207631 3.966949 4.283538 3.885937 31 32 33 34 35 31 C 0.000000 32 H 6.363694 0.000000 33 H 2.966032 4.162851 0.000000 34 H 4.428286 4.985639 4.936331 0.000000 35 H 2.822194 7.099958 4.713773 3.478328 0.000000 36 H 7.829352 8.732005 8.488209 5.171439 5.219359 37 H 9.082477 8.325774 9.186826 5.558672 6.815437 38 H 10.966865 9.046355 10.806809 6.942775 8.936762 39 H 9.374298 7.324046 9.421209 4.961545 8.060672 40 H 7.073786 6.435871 7.515874 2.703066 5.604247 41 H 3.371248 5.057566 4.094101 3.176230 4.531430 42 H 3.392062 7.729866 4.620963 6.934223 6.071511 43 H 2.137773 7.851760 3.940314 6.552803 4.572822 44 H 2.797358 5.163325 2.684238 3.641854 2.564906 45 H 4.096418 4.613602 3.793020 2.552826 3.055644 46 H 4.260105 7.310222 6.158679 2.615569 3.063796 47 H 4.433334 8.529888 6.745871 3.862378 2.517328 48 H 3.079621 7.764982 5.621542 3.717255 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324859 0.000000 38 H 4.726967 2.462525 0.000000 39 H 6.304202 4.963924 4.307898 0.000000 40 H 4.757352 4.302271 4.962781 2.477742 0.000000 41 H 8.185448 8.731980 9.991564 7.243221 5.377460 42 H 11.087161 12.184138 13.834812 11.494586 9.442860 43 H 9.714935 11.114585 13.068600 11.478530 9.188248 44 H 5.965954 7.011554 8.965263 8.253425 6.074708 45 H 4.771302 5.428294 7.243949 6.627406 4.575245 46 H 5.813995 6.860851 8.424721 6.308635 3.967724 47 H 5.432698 7.011853 8.900477 7.515337 5.116985 48 H 6.732082 8.111635 9.907422 8.018028 5.634592 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523287 0.000000 44 H 4.465625 5.956985 4.509842 0.000000 45 H 4.539653 7.164243 6.067673 1.773165 0.000000 46 H 3.523848 6.455154 6.092756 4.758788 4.400553 47 H 4.916985 6.925716 6.014405 4.911370 4.844930 48 H 3.563093 5.188422 4.586177 4.420195 4.745673 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327059 0.0737500 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8660858775 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8116793859 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= 0.000024 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 1082. 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 3.44D-15 for 1082. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2093 284. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000231 -0.000002989 -0.000001920 2 9 -0.000000633 -0.000001551 -0.000000882 3 9 0.000001973 0.000002647 0.000001383 4 8 0.000000575 0.000000717 0.000000528 5 7 -0.000001948 0.000000399 0.000000985 6 7 -0.000002532 0.000001613 0.000001358 7 7 -0.000002773 0.000002340 0.000002188 8 7 0.000000588 -0.000000903 -0.000000652 9 7 0.000000178 0.000001963 0.000001293 10 6 -0.000002667 0.000002213 0.000001629 11 6 -0.000002234 0.000001084 0.000000931 12 6 -0.000001389 -0.000000161 0.000000150 13 6 0.000000065 -0.000000241 -0.000000042 14 6 0.000000749 -0.000001308 -0.000000992 15 6 0.000002308 -0.000001281 -0.000001262 16 6 0.000000404 -0.000001506 -0.000001025 17 6 -0.000000298 -0.000002593 -0.000001446 18 6 -0.000000054 -0.000001344 -0.000001034 19 6 0.000000042 0.000001394 0.000000817 20 6 0.000000028 -0.000000685 -0.000000494 21 6 -0.000000687 -0.000001108 -0.000000403 22 6 -0.000000879 -0.000000288 -0.000000068 23 6 0.000000236 0.000000651 0.000000377 24 6 0.000000850 0.000001090 0.000000524 25 6 0.000000798 0.000000438 0.000000103 26 6 0.000000552 0.000000151 0.000000001 27 6 0.000001028 0.000001272 0.000000680 28 6 0.000001749 0.000001543 0.000000518 29 6 0.000001016 0.000000856 0.000000445 30 6 0.000000358 -0.000000191 -0.000000212 31 6 0.000000381 -0.000000581 -0.000000481 32 1 -0.000003050 0.000003033 0.000002499 33 1 -0.000002351 0.000000683 0.000000778 34 1 0.000000460 0.000000595 0.000000002 35 1 0.000000385 -0.000002009 -0.000001308 36 1 -0.000000759 -0.000003130 -0.000001903 37 1 -0.000001294 -0.000001909 -0.000000974 38 1 -0.000001242 -0.000000692 -0.000000205 39 1 0.000001384 0.000001948 0.000000968 40 1 0.000001340 0.000000704 0.000000238 41 1 0.000001479 0.000001831 0.000000916 42 1 0.000001383 0.000001141 0.000000452 43 1 0.000000184 -0.000000819 -0.000000553 44 1 -0.000001789 -0.000001036 -0.000000232 45 1 -0.000001704 -0.000000697 -0.000000153 46 1 0.000002695 -0.000000425 -0.000000757 47 1 0.000002738 -0.000001895 -0.000001701 48 1 0.000002589 -0.000000961 -0.000001063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003130 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 0.000000264 RMS 0.000000059 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= 5.46D-11 DEPred=-1.93D-11 R=-2.83D+00 Trust test=-2.83D+00 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 248 247 246 245 244 243 242 241 240 239 RFO step: Lambda=-5.29575133D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.39759566D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002802 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 -0.00000 0.00000 -0.00000 -0.00000 3.27922 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R4 2.54429 -0.00000 0.00000 -0.00000 -0.00000 2.54428 R5 2.65515 -0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.84976 -0.00000 0.00000 -0.00000 -0.00000 1.84976 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54119 0.00000 0.00000 0.00000 0.00000 2.54119 R9 2.72580 -0.00000 0.00000 -0.00000 -0.00000 2.72580 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49830 0.00000 0.00000 0.00000 0.00000 2.49830 R13 2.46475 0.00000 0.00000 0.00000 0.00000 2.46475 R14 2.60059 -0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 -0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70029 -0.00000 0.00000 -0.00000 -0.00000 2.70029 R33 2.65167 0.00000 0.00000 0.00000 0.00000 2.65167 R34 2.65127 0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65140 0.00000 0.00000 0.00000 0.00000 2.65140 R38 2.05055 0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64971 0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 -0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 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 1.56443 -0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85047 -0.00000 0.00000 -0.00000 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0.03242 -0.00000 0.00000 -0.00000 -0.00000 0.03241 D103 0.00100 -0.00000 0.00000 0.00000 0.00000 0.00100 D104 3.13693 0.00000 0.00000 0.00000 0.00000 3.13693 D105 -0.02773 0.00000 0.00000 0.00000 0.00000 -0.02773 D106 3.10240 0.00000 0.00000 0.00000 0.00000 3.10241 D107 -3.13141 -0.00000 0.00000 -0.00000 -0.00000 -3.13141 D108 -0.00128 0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.13922 0.00000 0.00000 0.00000 0.00000 3.13922 D110 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D111 0.00334 0.00000 0.00000 0.00000 0.00000 0.00334 D112 -3.13584 -0.00000 0.00000 -0.00000 -0.00000 -3.13584 D113 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D114 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D115 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 D116 3.14016 0.00000 0.00000 0.00000 0.00000 3.14016 D117 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D120 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D121 3.13078 0.00000 0.00000 0.00000 0.00000 3.13079 D122 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D123 -0.00976 0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.895490D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995441 7.984300 6.706313 2 9 0 -2.014304 10.796743 2.824211 3 9 0 2.463721 9.476344 0.054265 4 8 0 1.049213 8.394200 4.507365 5 7 0 1.083041 11.160032 5.095515 6 7 0 2.108686 10.875574 5.924570 7 7 0 2.700882 12.490028 4.453941 8 7 0 -0.529430 7.361503 6.476603 9 7 0 3.814989 4.264238 11.912594 10 6 0 3.051104 11.699979 5.501690 11 6 0 1.454090 12.114981 4.224472 12 6 0 -0.144469 10.404113 5.144604 13 6 0 -0.084092 9.167665 4.204839 14 6 0 -1.387654 8.322023 4.372604 15 6 0 -1.376629 7.099758 3.447387 16 6 0 -1.519682 7.874242 5.800090 17 6 0 -2.201415 7.296720 8.061958 18 6 0 -0.888167 7.035723 7.764633 19 6 0 3.016090 4.736460 11.211059 20 6 0 0.111764 6.450627 8.664181 21 6 0 -0.089864 6.417287 10.052422 22 6 0 0.857262 5.852833 10.892009 23 6 0 2.034531 5.316025 10.349378 24 6 0 2.251864 5.351056 8.964599 25 6 0 1.295158 5.914818 8.134203 26 6 0 0.062853 9.644522 2.768856 27 6 0 1.203641 9.323505 2.033381 28 6 0 1.350559 9.800485 0.738760 29 6 0 0.394167 10.599679 0.128421 30 6 0 -0.749352 10.926287 0.851616 31 6 0 -0.894020 10.448224 2.145028 32 1 0 4.024359 11.736124 5.972296 33 1 0 0.792822 12.501722 3.462246 34 1 0 0.850013 7.941971 5.352323 35 1 0 -2.242500 8.956748 4.125403 36 1 0 -2.739548 7.104412 8.979627 37 1 0 -0.985694 6.851834 10.484653 38 1 0 0.697472 5.832382 11.965091 39 1 0 3.163837 4.934681 8.549075 40 1 0 1.454578 5.937082 7.061519 41 1 0 1.972599 8.706125 2.481033 42 1 0 0.543374 10.955649 -0.885236 43 1 0 -1.529830 11.547840 0.425532 44 1 0 -0.974923 11.057099 4.874118 45 1 0 -0.276431 10.078955 6.177750 46 1 0 -0.498372 6.482906 3.651087 47 1 0 -2.273731 6.494762 3.601390 48 1 0 -1.346477 7.412751 2.400484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893177 0.000000 3 F 8.733751 5.428514 0.000000 4 O 4.621972 4.241504 4.796036 0.000000 5 N 5.414236 3.858023 5.491383 2.827877 0.000000 6 N 5.917998 5.159214 6.045194 3.047650 1.349147 7 N 7.604134 5.268416 5.338135 4.416635 2.190415 8 N 2.553793 5.229311 7.394453 2.726990 4.351584 9 N 9.344848 12.619548 13.023515 8.918718 10.074129 10 C 7.198479 5.800266 5.913037 3.990541 2.080815 11 C 6.558993 3.965885 5.037101 3.753420 1.344738 12 C 4.052465 3.005772 5.794391 2.422952 1.442429 13 C 4.016676 2.878498 4.879949 1.405044 2.474879 14 C 2.853986 2.985708 5.900305 2.441658 3.831610 15 C 3.744806 3.802983 5.648869 2.946837 5.025150 16 C 1.735287 4.200180 7.172777 2.922450 4.250530 17 C 1.714940 6.302314 9.520368 4.940261 5.874743 18 C 2.541740 6.310406 8.754516 4.026003 5.293370 19 C 8.184113 11.505265 12.134483 7.885886 9.077381 20 C 3.979966 7.583808 9.424294 4.683526 5.988092 21 C 4.700463 8.667764 10.762981 5.996110 6.959904 22 C 6.075073 9.888250 11.539811 6.874523 7.862358 23 C 6.759604 10.151822 11.112237 6.676462 7.915860 24 C 6.290313 9.249868 9.821250 5.529379 7.076734 25 C 4.973014 7.936104 8.907042 4.400202 6.065549 26 C 5.254814 2.375976 3.627872 2.357673 2.958191 27 C 6.423555 3.626432 2.351183 2.647273 3.572680 28 C 7.602495 4.082149 1.346377 4.033711 4.571788 29 C 7.848460 3.620339 2.355936 4.946552 5.045847 30 C 6.926592 2.346917 3.614131 4.796957 4.628496 31 C 5.593945 1.355652 4.073115 3.684536 3.622267 32 H 7.993282 6.874469 6.524208 4.708074 3.122816 33 H 6.729191 3.345743 4.853777 4.246145 2.133525 34 H 4.077083 4.769213 5.746980 0.978850 3.236691 35 H 2.858963 2.265118 6.244411 3.361209 4.105460 36 H 2.451049 7.214460 10.600102 6.001616 6.793126 37 H 4.426897 8.677714 11.295110 6.499824 7.202988 38 H 6.776659 10.749619 12.580377 7.893309 8.701930 39 H 7.115663 9.692832 9.658088 5.724974 7.416993 40 H 4.911206 7.321490 7.914945 3.567275 5.593068 41 H 6.561665 4.514848 2.592999 2.248546 3.694387 42 H 8.887280 4.508544 2.599758 5.991414 6.008527 43 H 7.368517 2.559790 4.514131 5.766998 5.365280 44 H 4.108714 2.313053 6.128135 3.364916 2.072396 45 H 3.472747 3.844691 6.735625 2.717705 2.046490 46 H 4.221841 4.646608 5.538212 2.604088 5.144195 47 H 3.518542 4.379310 6.626868 3.933270 5.938440 48 H 4.646065 3.475189 4.927552 3.337892 5.216116 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428667 6.389667 0.000000 9 N 9.081722 11.159586 7.616891 0.000000 10 C 1.321598 1.358164 5.709033 9.847511 0.000000 11 C 2.203397 1.322046 5.621565 11.239005 2.086615 12 C 2.430500 3.595007 3.343634 9.958968 3.466765 13 C 3.268440 4.342375 2.936232 9.932568 4.233661 14 C 4.599307 5.839093 2.466974 10.019210 5.691045 15 C 5.704441 6.833320 3.156328 10.327284 6.707236 16 C 4.710472 6.397715 1.304290 8.879952 5.968030 17 C 5.996132 8.001296 2.305012 7.760184 7.316598 18 C 5.206862 7.320614 1.376171 6.856121 6.511071 19 C 8.152244 10.289598 6.471216 1.163350 9.004928 20 C 5.574345 7.804103 2.454857 5.389467 6.796821 21 C 6.461355 8.718339 3.724411 4.831536 7.647332 22 C 7.174221 9.428680 4.867731 3.509043 8.249703 23 C 7.105844 9.309486 5.075063 2.592283 8.080123 24 C 6.307343 8.456511 4.238822 3.509303 7.275943 25 C 5.491212 7.665101 2.858261 4.832204 6.594055 26 C 3.957202 4.230320 4.394356 11.253174 4.541247 27 C 4.285951 4.257664 5.157054 11.402376 4.592375 28 C 5.350065 4.781169 6.511976 12.711334 5.402354 29 C 6.050706 5.253996 7.185975 13.809655 6.094423 30 C 5.822870 5.227441 6.663072 13.695303 6.055183 31 C 4.846010 4.735331 5.331352 12.482860 5.328984 32 H 2.100625 2.150666 6.334716 9.547777 1.081667 33 H 3.230928 2.150416 6.103815 12.181873 3.146738 34 H 3.243109 4.991756 1.871847 8.084179 4.357722 35 H 5.084458 6.085148 3.317764 10.924887 6.118964 36 H 6.860059 8.892973 3.349007 7.722101 8.169879 37 H 6.823491 9.041546 4.066006 5.637484 8.039289 38 H 7.994574 10.235003 5.828122 3.490092 9.041230 39 H 6.579938 8.606260 4.881068 3.490953 7.420817 40 H 5.109718 7.161971 2.511451 5.648263 6.180044 41 H 4.072220 4.329051 4.902319 10.586742 4.387562 42 H 6.987852 5.959528 8.262292 14.807529 6.901852 43 H 6.627983 5.917323 7.425744 14.614053 6.839259 44 H 3.262674 3.967540 4.052635 10.891573 4.125049 45 H 2.527348 4.201093 2.745518 9.134500 3.762614 46 H 5.591154 6.853124 2.959127 9.580191 6.575816 47 H 6.617723 7.836889 3.472848 10.541530 7.685004 48 H 6.028970 6.810032 4.157516 11.270941 6.880154 11 12 13 14 15 11 C 0.000000 12 C 2.515771 0.000000 13 C 3.324614 1.554222 0.000000 14 C 4.741728 2.544916 1.562860 0.000000 15 C 5.811135 3.913761 2.553552 1.532997 0.000000 16 C 5.413849 2.953154 2.505731 1.501884 2.481028 17 C 7.162727 4.732639 4.781303 3.914689 4.691837 18 C 6.619499 4.331707 4.226564 3.661955 4.345263 19 C 10.280799 8.883316 8.850640 8.888965 9.227988 20 C 7.321049 5.299352 5.225551 4.916098 5.463665 21 C 8.295331 6.323325 6.462108 6.129650 6.763728 22 C 9.166610 7.399342 7.522798 7.323878 7.871943 23 C 9.169362 7.597786 7.555069 7.514600 7.902861 24 C 8.297947 6.772603 6.532879 6.569563 6.831073 25 C 7.331662 5.582472 5.284245 5.209774 5.523475 26 C 3.187087 2.502826 1.520208 2.534755 3.001390 27 C 3.557519 3.558767 2.529382 3.631768 3.688124 28 C 4.185426 4.691581 3.804259 4.784191 4.697674 29 C 4.494131 5.048809 4.347020 5.135727 5.138161 30 C 4.200513 4.366726 3.844402 4.425717 4.666243 31 C 3.551871 3.092124 2.557076 3.118734 3.625090 32 H 3.131246 4.454038 5.157543 6.595831 7.552597 33 H 1.080664 2.847597 3.526522 4.801366 5.821336 34 H 4.364742 2.663510 1.921354 2.472134 3.048941 35 H 4.863027 2.745063 2.170143 1.093044 2.158205 36 H 8.081083 5.685935 5.840125 4.953267 5.697653 37 H 8.534819 6.468575 6.753667 6.299220 7.052476 38 H 9.998035 8.254007 8.482716 8.257841 8.857733 39 H 8.554656 7.242237 6.880377 7.045074 7.164539 40 H 6.798181 5.117213 4.578732 4.582193 4.735979 41 H 3.863771 3.802598 2.722959 3.875161 3.838174 42 H 5.318136 6.093956 5.431341 6.189486 6.109495 43 H 4.863884 5.049453 4.694523 5.099557 5.379638 44 H 2.727867 1.090508 2.193507 2.811140 4.225811 45 H 3.309894 1.091115 2.181702 2.753213 4.188190 46 H 5.988417 4.210903 2.772400 2.166508 1.092399 47 H 6.772868 4.711506 3.507575 2.172276 1.092945 48 H 5.768975 4.233588 2.815855 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726416 6.610153 5.692775 0.000000 20 C 3.590448 2.535615 1.466761 4.226117 0.000000 21 C 4.716930 3.032160 2.500745 3.716796 1.403202 22 C 5.971900 4.410158 3.771767 2.451249 2.424116 23 C 6.314502 5.205639 4.263852 1.428932 2.797185 24 C 5.532192 4.942879 3.760029 2.451194 2.424734 25 C 4.148585 3.760438 2.481919 3.717147 1.402993 26 C 3.850544 6.217396 5.715598 10.202033 6.705089 27 C 4.868773 7.214292 6.515893 10.419009 7.308429 28 C 6.129090 8.515549 7.875194 11.751059 8.693012 29 C 6.577131 8.977059 8.523960 12.809243 9.494924 30 C 5.864791 8.201907 7.933823 12.641621 9.044845 31 C 4.514013 6.830177 6.574584 11.406408 7.713089 32 H 6.758711 7.926869 7.031298 8.800940 7.105710 33 H 5.676862 7.564050 7.156354 11.193138 8.008728 34 H 2.412579 4.131547 3.108342 7.020824 3.706416 35 H 2.121051 4.272452 4.332268 9.781110 5.694182 36 H 3.491442 1.081058 2.215522 6.611645 2.942264 37 H 4.824479 2.746880 2.727973 4.584402 2.163215 38 H 6.862376 5.077625 4.648240 2.673125 3.409001 39 H 6.175216 5.882384 4.631249 2.673440 3.409764 40 H 3.766964 4.026882 2.681387 4.593311 2.152999 41 H 4.889191 7.110241 6.236237 9.646786 6.839685 42 H 7.644923 10.048577 9.603924 13.824363 10.567539 43 H 6.510092 8.765731 8.639058 13.542078 9.826075 44 H 3.359280 5.080065 4.953187 9.799770 6.063419 45 H 2.559113 3.872549 3.486212 8.044697 4.415631 46 H 2.756284 4.797752 4.168789 8.517904 5.050190 47 H 2.702931 4.532663 4.420975 9.432968 5.596819 48 H 3.435156 5.726838 5.396878 10.189248 6.502773 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411228 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967979 8.999644 8.949174 7.849385 6.649527 27 C 8.626951 9.520548 9.268554 8.057352 6.989103 28 C 10.013248 10.904850 10.627426 9.395435 8.354283 29 C 10.780189 11.772928 11.622210 10.444000 9.319456 30 C 10.267464 11.363566 11.376842 10.291306 9.073638 31 C 8.911902 10.034654 10.110749 9.076578 7.823969 32 H 7.865385 8.297420 8.020968 7.270812 6.783065 33 H 9.012764 9.970620 10.030388 9.139843 8.091158 34 H 5.029807 5.920529 5.767949 4.661176 3.470786 35 H 6.797959 8.064103 8.383658 7.524502 6.151328 36 H 2.940043 4.261536 5.278861 5.290432 4.290539 37 H 1.085433 2.135515 3.390983 3.878746 3.406596 38 H 2.149492 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144949 1.084694 41 H 8.174256 8.951523 8.567816 7.305553 6.341029 42 H 11.858755 12.839032 12.658810 11.460788 10.359799 43 H 11.003321 12.152302 12.248384 11.207899 9.956661 44 H 7.008995 8.164330 8.485000 7.726779 6.498036 45 H 5.334388 6.431920 6.740069 6.042502 4.861855 46 H 6.414691 7.393624 7.255640 6.089195 4.861872 47 H 6.811100 7.960421 8.092335 7.110069 5.798249 48 H 7.818067 8.910432 8.888892 7.764422 6.488265 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507300 5.412230 6.187552 6.972853 7.047376 33 H 3.029395 3.508773 3.876225 3.858897 3.416970 34 H 3.192586 3.612350 4.998959 5.878807 5.632094 35 H 2.761867 4.048080 5.009123 5.062322 4.101982 36 H 7.271814 8.289961 9.586953 10.019027 9.199574 37 H 8.272368 9.073387 10.446772 11.099635 10.461951 38 H 9.975264 10.539593 11.924885 12.764242 12.310585 39 H 8.075248 8.096816 9.378968 10.520014 10.510151 40 H 5.840288 6.067372 7.410396 8.422121 8.265129 41 H 2.147221 1.082981 2.149436 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383489 2.165420 1.084906 44 H 2.739430 3.977596 4.907965 4.960371 4.030944 45 H 3.453173 4.465100 5.683947 6.108620 5.413809 46 H 3.330033 3.685488 4.786076 5.491231 5.257724 47 H 4.009206 4.748953 5.679607 6.002461 5.433544 48 H 2.665091 3.207623 3.966938 4.283529 3.885934 31 32 33 34 35 31 C 0.000000 32 H 6.363735 0.000000 33 H 2.966033 4.162851 0.000000 34 H 4.428285 4.985623 4.936294 0.000000 35 H 2.822195 7.099962 4.713788 3.478325 0.000000 36 H 7.829355 8.731966 8.488232 5.171439 5.219357 37 H 9.082498 8.325760 9.186869 5.558689 6.815444 38 H 10.966882 9.046322 10.806830 6.942790 8.936767 39 H 9.374283 7.323927 9.421129 4.961531 8.060668 40 H 7.073768 6.435764 7.515796 2.703040 5.604243 41 H 3.371248 5.057621 4.094046 3.176230 4.531426 42 H 3.392061 7.729951 4.620948 6.934222 6.071508 43 H 2.137773 7.851818 3.940334 6.552802 4.572822 44 H 2.797357 5.163321 2.684258 3.641853 2.564917 45 H 4.096416 4.613590 3.793029 2.552824 3.055635 46 H 4.260105 7.310226 6.158651 2.615572 3.063796 47 H 4.433335 8.529889 6.745864 3.862377 2.517328 48 H 3.079622 7.765003 5.621527 3.717257 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324845 0.000000 38 H 4.726961 2.462525 0.000000 39 H 6.304210 4.963924 4.307898 0.000000 40 H 4.757362 4.302272 4.962781 2.477741 0.000000 41 H 8.185446 8.732000 9.991582 7.243202 5.377433 42 H 11.087160 12.184159 13.834830 11.494569 9.442839 43 H 9.714937 11.114606 13.068617 11.478516 9.188232 44 H 5.965973 7.011596 8.965293 8.253402 6.074682 45 H 4.771306 5.428331 7.243976 6.627381 4.575210 46 H 5.813989 6.860846 8.424719 6.308650 3.967742 47 H 5.432687 7.011836 8.900466 7.515356 5.117009 48 H 6.732076 8.111633 9.907422 8.018038 5.634603 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465626 5.956985 4.509841 0.000000 45 H 4.539661 7.164248 6.067672 1.773165 0.000000 46 H 3.523836 6.455145 6.092755 4.758796 4.400551 47 H 4.916975 6.925706 6.014404 4.911380 4.844923 48 H 3.563084 5.188411 4.586176 4.420202 4.745670 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327057 0.0737501 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8659630849 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8115566424 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= -0.000024 -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 3.55D-15 for 1118. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 3037 2503. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1118. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3049 1654. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000214 -0.000003040 -0.000001846 2 9 -0.000000371 -0.000001635 -0.000000979 3 9 0.000002265 0.000002606 0.000001200 4 8 0.000000663 0.000000801 0.000000186 5 7 -0.000002124 0.000000992 0.000000638 6 7 -0.000001950 0.000001263 0.000001262 7 7 -0.000002860 0.000001995 0.000001561 8 7 0.000000262 -0.000000868 -0.000000638 9 7 0.000000070 0.000001986 0.000001170 10 6 -0.000002786 0.000002355 0.000002304 11 6 -0.000002552 0.000001174 0.000001368 12 6 -0.000001450 -0.000000556 -0.000000091 13 6 0.000000210 -0.000000075 -0.000000216 14 6 0.000000758 -0.000001293 -0.000000926 15 6 0.000002285 -0.000001000 -0.000001011 16 6 0.000000352 -0.000001755 -0.000001165 17 6 -0.000000447 -0.000002497 -0.000001671 18 6 0.000000110 -0.000001430 -0.000000763 19 6 0.000000186 0.000001403 0.000000939 20 6 0.000000028 -0.000000667 -0.000000366 21 6 -0.000000712 -0.000001003 -0.000000703 22 6 -0.000000447 -0.000000486 -0.000000177 23 6 -0.000000088 0.000000753 0.000000491 24 6 0.000000745 0.000001104 0.000000578 25 6 0.000000748 0.000000374 0.000000135 26 6 0.000000455 0.000000204 0.000000048 27 6 0.000001316 0.000001242 0.000000506 28 6 0.000001178 0.000001616 0.000000982 29 6 0.000001219 0.000000871 0.000000244 30 6 0.000000548 -0.000000251 -0.000000221 31 6 -0.000000066 -0.000000495 -0.000000261 32 1 -0.000002950 0.000003078 0.000002466 33 1 -0.000002244 0.000000707 0.000000917 34 1 0.000000649 0.000000303 0.000000383 35 1 0.000000323 -0.000001965 -0.000001347 36 1 -0.000000633 -0.000003162 -0.000001842 37 1 -0.000001302 -0.000001859 -0.000000962 38 1 -0.000001224 -0.000000671 -0.000000219 39 1 0.000001370 0.000001917 0.000001001 40 1 0.000001318 0.000000715 0.000000190 41 1 0.000001432 0.000001853 0.000000912 42 1 0.000001348 0.000001141 0.000000512 43 1 0.000000124 -0.000000815 -0.000000543 44 1 -0.000001876 -0.000001014 -0.000000410 45 1 -0.000001709 -0.000000545 -0.000000039 46 1 0.000002724 -0.000000440 -0.000000765 47 1 0.000002715 -0.000001970 -0.000001737 48 1 0.000002605 -0.000000964 -0.000001093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003162 RMS 0.000001348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000275 RMS 0.000000059 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= -6.09D-11 DEPred=-1.90D-11 R= 3.21D+00 Trust test= 3.21D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 249 248 247 246 245 244 243 242 241 240 RFO step: Lambda=-4.93561039D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.39759518D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002644 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 0.00000 0.00000 0.00000 0.00000 3.27922 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R4 2.54428 0.00000 0.00000 0.00000 0.00000 2.54429 R5 2.65515 0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.84976 0.00000 0.00000 0.00000 0.00000 1.84976 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54119 -0.00000 0.00000 -0.00000 -0.00000 2.54119 R9 2.72580 0.00000 0.00000 0.00000 0.00000 2.72580 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49830 -0.00000 0.00000 -0.00000 -0.00000 2.49830 R13 2.46475 -0.00000 0.00000 -0.00000 -0.00000 2.46475 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70029 0.00000 0.00000 0.00000 0.00000 2.70029 R33 2.65167 -0.00000 0.00000 -0.00000 -0.00000 2.65167 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65140 -0.00000 0.00000 -0.00000 -0.00000 2.65140 R38 2.05055 -0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64971 -0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 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 1.56443 0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85047 0.00000 0.00000 0.00000 0.00000 1.85047 A3 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11243 0.00000 0.00000 0.00000 0.00000 2.11244 A5 2.25108 -0.00000 0.00000 -0.00000 -0.00000 2.25108 A6 1.78642 -0.00000 0.00000 -0.00000 -0.00000 1.78642 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96125 0.00000 0.00000 0.00000 0.00000 1.96125 A9 2.01067 -0.00000 0.00000 0.00000 0.00000 2.01067 A10 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15103 -0.00000 0.00000 -0.00000 -0.00000 2.15103 A12 1.92756 0.00000 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 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90267 -0.00000 0.00000 -0.00000 -0.00000 1.90267 A17 1.86640 -0.00000 0.00000 0.00000 0.00000 1.86640 A18 1.93475 -0.00000 0.00000 -0.00000 -0.00000 1.93474 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89779 0.00000 0.00000 -0.00000 -0.00000 1.89779 A21 1.91674 0.00000 0.00000 0.00000 0.00000 1.91674 A22 1.93029 0.00000 0.00000 0.00000 0.00000 1.93029 A23 1.87349 -0.00000 0.00000 -0.00000 -0.00000 1.87349 A24 1.91044 -0.00000 0.00000 -0.00000 -0.00000 1.91044 A25 1.90219 -0.00000 0.00000 -0.00000 -0.00000 1.90219 A26 1.93023 0.00000 0.00000 0.00000 0.00000 1.93024 A27 1.93973 -0.00000 0.00000 -0.00000 -0.00000 1.93973 A28 1.91418 0.00000 0.00000 0.00000 0.00000 1.91418 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91405 -0.00000 0.00000 0.00000 0.00000 1.91405 A31 1.90935 0.00000 0.00000 -0.00000 -0.00000 1.90935 A32 1.89582 -0.00000 0.00000 0.00000 0.00000 1.89582 A33 1.92139 -0.00000 0.00000 0.00000 0.00000 1.92139 A34 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A35 1.92829 -0.00000 0.00000 0.00000 0.00000 1.92829 A36 1.89764 -0.00000 0.00000 -0.00000 -0.00000 1.89764 A37 1.89452 -0.00000 0.00000 -0.00000 -0.00000 1.89452 A38 1.89240 -0.00000 0.00000 -0.00000 -0.00000 1.89240 A39 1.98203 -0.00000 0.00000 -0.00000 -0.00000 1.98203 A40 2.15581 0.00000 0.00000 0.00000 0.00000 2.15582 A41 2.14534 0.00000 0.00000 -0.00000 -0.00000 2.14534 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10815 0.00000 0.00000 0.00000 0.00000 2.10815 A44 2.24822 -0.00000 0.00000 -0.00000 -0.00000 2.24822 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08372 0.00000 0.00000 -0.00000 -0.00000 2.08372 A47 2.20894 0.00000 0.00000 0.00000 0.00000 2.20895 A48 2.11562 -0.00000 0.00000 0.00000 0.00000 2.11562 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07813 0.00000 0.00000 0.00000 0.00000 2.07813 A51 2.10696 -0.00000 0.00000 -0.00000 -0.00000 2.10696 A52 2.09791 -0.00000 0.00000 -0.00000 -0.00000 2.09791 A53 2.07814 0.00000 0.00000 0.00000 0.00000 2.07814 A54 2.08860 0.00000 0.00000 -0.00000 -0.00000 2.08860 A55 2.10152 -0.00000 0.00000 -0.00000 -0.00000 2.10152 A56 2.09302 -0.00000 0.00000 0.00000 0.00000 2.09302 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09348 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.11950 A78 2.08233 0.00000 0.00000 0.00000 0.00000 2.08233 A79 2.11929 0.00000 0.00000 0.00000 0.00000 2.11930 A80 2.08156 -0.00000 0.00000 -0.00000 -0.00000 2.08156 A81 2.08326 0.00000 0.00000 0.00000 0.00000 2.08326 A82 2.05437 0.00000 0.00000 -0.00000 -0.00000 2.05437 A83 2.14550 -0.00000 0.00000 -0.00000 -0.00000 2.14550 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14206 0.00000 0.00000 0.00000 0.00000 3.14206 D1 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D2 3.14059 0.00000 0.00000 0.00001 0.00001 3.14060 D3 0.00746 -0.00000 0.00000 -0.00000 -0.00000 0.00746 D4 -3.10984 -0.00000 0.00000 0.00000 0.00000 -3.10984 D5 1.28385 -0.00000 0.00000 -0.00000 -0.00000 1.28385 D6 -0.82652 0.00000 0.00000 -0.00000 -0.00000 -0.82652 D7 -2.93370 -0.00000 0.00000 -0.00000 -0.00000 -2.93370 D8 0.00848 0.00000 0.00000 0.00000 0.00000 0.00848 D9 3.06138 0.00000 0.00000 -0.00000 -0.00000 3.06138 D10 -0.01004 0.00000 0.00000 0.00000 0.00000 -0.01004 D11 3.13976 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3.13079 -0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.715489D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995440 7.984303 6.706316 2 9 0 -2.014302 10.796732 2.824210 3 9 0 2.463745 9.476365 0.054284 4 8 0 1.049217 8.394194 4.507369 5 7 0 1.083031 11.160041 5.095507 6 7 0 2.108702 10.875577 5.924530 7 7 0 2.700844 12.490063 4.453915 8 7 0 -0.529432 7.361494 6.476604 9 7 0 3.814982 4.264219 11.912592 10 6 0 3.051100 11.699999 5.501641 11 6 0 1.454049 12.115009 4.224473 12 6 0 -0.144468 10.404106 5.144608 13 6 0 -0.084088 9.167659 4.204843 14 6 0 -1.387652 8.322016 4.372605 15 6 0 -1.376623 7.099753 3.447388 16 6 0 -1.519682 7.874236 5.800091 17 6 0 -2.201415 7.296724 8.061962 18 6 0 -0.888169 7.035720 7.764636 19 6 0 3.016083 4.736445 11.211060 20 6 0 0.111761 6.450621 8.664184 21 6 0 -0.089853 6.417311 10.052427 22 6 0 0.857272 5.852854 10.892014 23 6 0 2.034525 5.316013 10.349380 24 6 0 2.251842 5.351015 8.964598 25 6 0 1.295139 5.914780 8.134202 26 6 0 0.062860 9.644519 2.768862 27 6 0 1.203654 9.323511 2.033392 28 6 0 1.350576 9.800497 0.738774 29 6 0 0.394184 10.599688 0.128432 30 6 0 -0.749340 10.926287 0.851622 31 6 0 -0.894014 10.448219 2.145032 32 1 0 4.024367 11.736145 5.972223 33 1 0 0.792757 12.501759 3.462271 34 1 0 0.850018 7.941962 5.352328 35 1 0 -2.242497 8.956741 4.125403 36 1 0 -2.739545 7.104420 8.979633 37 1 0 -0.985668 6.851884 10.484660 38 1 0 0.697495 5.832426 11.965098 39 1 0 3.163803 4.934614 8.549071 40 1 0 1.454547 5.937023 7.061515 41 1 0 1.972612 8.706133 2.481046 42 1 0 0.543395 10.955663 -0.885223 43 1 0 -1.529819 11.547838 0.425537 44 1 0 -0.974930 11.057084 4.874125 45 1 0 -0.276421 10.078950 6.177756 46 1 0 -0.498367 6.482901 3.651091 47 1 0 -2.273725 6.494756 3.601388 48 1 0 -1.346467 7.412746 2.400485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893172 0.000000 3 F 8.733756 5.428514 0.000000 4 O 4.621972 4.241504 4.796035 0.000000 5 N 5.414235 3.858012 5.491363 2.827890 0.000000 6 N 5.918016 5.159201 6.045133 3.047641 1.349147 7 N 7.604133 5.268387 5.338103 4.416659 2.190415 8 N 2.553793 5.229310 7.394456 2.726992 4.351600 9 N 9.344848 12.619546 13.023508 8.918714 10.074152 10 C 7.198492 5.800243 5.912972 3.990547 2.080816 11 C 6.558981 3.965861 5.037102 3.753450 1.344738 12 C 4.052459 3.005774 5.794384 2.422954 1.442429 13 C 4.016674 2.878498 4.879948 1.405044 2.474880 14 C 2.853987 2.985705 5.900311 2.441659 3.831611 15 C 3.744811 3.802978 5.648882 2.946835 5.025150 16 C 1.735287 4.200178 7.172782 2.922452 4.250538 17 C 1.714940 6.302310 9.520371 4.940260 5.874747 18 C 2.541740 6.310403 8.754519 4.026002 5.293382 19 C 8.184113 11.505264 12.134478 7.885883 9.077403 20 C 3.979965 7.583806 9.424295 4.683525 5.988109 21 C 4.700464 8.667753 10.762970 5.996099 6.959899 22 C 6.075074 9.888241 11.539799 6.874513 7.862359 23 C 6.759603 10.151820 11.112234 6.676460 7.915881 24 C 6.290311 9.249874 9.821258 5.529388 7.076776 25 C 4.973012 7.936111 8.907053 4.400214 6.065592 26 C 5.254814 2.375976 3.627872 2.357673 2.958181 27 C 6.423557 3.626432 2.351183 2.647272 3.572666 28 C 7.602498 4.082148 1.346378 4.033710 4.571768 29 C 7.848462 3.620339 2.355936 4.946551 5.045824 30 C 6.926592 2.346916 3.614131 4.796956 4.628475 31 C 5.593943 1.355652 4.073115 3.684536 3.622251 32 H 7.993304 6.874446 6.524120 4.708073 3.122817 33 H 6.729167 3.345717 4.853822 4.246186 2.133525 34 H 4.077085 4.769215 5.746980 0.978850 3.236709 35 H 2.858964 2.265114 6.244416 3.361210 4.105456 36 H 2.451050 7.214456 10.600104 6.001615 6.793128 37 H 4.426899 8.677695 11.295091 6.499806 7.202964 38 H 6.776661 10.749605 12.580359 7.893294 8.701919 39 H 7.115661 9.692844 9.658105 5.724991 7.417051 40 H 4.911202 7.321504 7.914967 3.567301 5.593131 41 H 6.561668 4.514848 2.592999 2.248544 3.694378 42 H 8.887283 4.508544 2.599758 5.991413 6.008503 43 H 7.368515 2.559789 4.514131 5.766997 5.365258 44 H 4.108694 2.313055 6.128134 3.364917 2.072394 45 H 3.472749 3.844699 6.735617 2.717704 2.046492 46 H 4.221846 4.646604 5.538226 2.604086 5.144200 47 H 3.518551 4.379304 6.626882 3.933269 5.938442 48 H 4.646070 3.475184 4.927566 3.337889 5.216112 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428692 6.389693 0.000000 9 N 9.081758 11.159645 7.616889 0.000000 10 C 1.321598 1.358164 5.709062 9.847570 0.000000 11 C 2.203397 1.322046 5.621584 11.239043 2.086615 12 C 2.430501 3.595007 3.343636 9.958969 3.466766 13 C 3.268429 4.342378 2.936233 9.932565 4.233655 14 C 4.599307 5.839094 2.466973 10.019207 5.691046 15 C 5.704434 6.833321 3.156326 10.327279 6.707232 16 C 4.710489 6.397725 1.304289 8.879951 5.968047 17 C 5.996158 8.001307 2.305012 7.760184 7.316624 18 C 5.206892 7.320638 1.376171 6.856120 6.511104 19 C 8.152281 10.289654 6.471215 1.163350 9.004986 20 C 5.574379 7.804138 2.454857 5.389467 6.796864 21 C 6.461371 8.718351 3.724408 4.831537 7.647354 22 C 7.174240 9.428702 4.867729 3.509043 8.249734 23 C 7.105881 9.309537 5.075062 2.592283 8.080178 24 C 6.307399 8.456587 4.238823 3.509302 7.276021 25 C 5.491269 7.665171 2.858263 4.832204 6.594128 26 C 3.957172 4.230305 4.394357 11.253170 4.541217 27 C 4.285904 4.257647 5.157057 11.402371 4.592331 28 C 5.350010 4.781135 6.511978 12.711328 5.402295 29 C 6.050656 5.253950 7.185977 13.809651 6.094363 30 C 5.822831 5.227396 6.663072 13.695300 6.055134 31 C 4.845982 4.735300 5.331352 12.482857 5.328949 32 H 2.100625 2.150666 6.334750 9.547853 1.081667 33 H 3.230929 2.150416 6.103829 12.181906 3.146738 34 H 3.243115 4.991786 1.871850 8.084174 4.357741 35 H 5.084458 6.085137 3.317763 10.924885 6.118959 36 H 6.860086 8.892981 3.349006 7.722099 8.169905 37 H 6.823490 9.041533 4.066001 5.637485 8.039290 38 H 7.994582 10.235009 5.828118 3.490094 9.041248 39 H 6.580007 8.606360 4.881070 3.490950 7.420914 40 H 5.109791 7.162064 2.511455 5.648263 6.180136 41 H 4.072172 4.329048 4.902322 10.586736 4.387524 42 H 6.987798 5.959476 8.262294 14.807524 6.901786 43 H 6.627948 5.917273 7.425744 14.614049 6.839211 44 H 3.262680 3.967534 4.052628 10.891569 4.125050 45 H 2.527360 4.201095 2.745523 9.134496 3.762622 46 H 5.591147 6.853135 2.959124 9.580184 6.575816 47 H 6.617722 7.836890 3.472846 10.541525 7.685004 48 H 6.028953 6.810025 4.157514 11.270934 6.880138 11 12 13 14 15 11 C 0.000000 12 C 2.515770 0.000000 13 C 3.324624 1.554222 0.000000 14 C 4.741730 2.544915 1.562861 0.000000 15 C 5.811142 3.913760 2.553551 1.532996 0.000000 16 C 5.413854 2.953154 2.505731 1.501884 2.481028 17 C 7.162724 4.732632 4.781301 3.914689 4.691841 18 C 6.619510 4.331704 4.226563 3.661955 4.345264 19 C 10.280835 8.883316 8.850638 8.888963 9.227984 20 C 7.321070 5.299350 5.225550 4.916096 5.463663 21 C 8.295327 6.323307 6.462096 6.129646 6.763730 22 C 9.166615 7.399328 7.522788 7.323874 7.871943 23 C 9.169394 7.597786 7.555066 7.514598 7.902857 24 C 8.298004 6.772618 6.532886 6.569563 6.831065 25 C 7.331717 5.582489 5.284254 5.209775 5.523468 26 C 3.187088 2.502824 1.520208 2.534757 3.001391 27 C 3.557527 3.558762 2.529381 3.631773 3.688132 28 C 4.185423 4.691575 3.804258 4.784195 4.697683 29 C 4.494114 5.048804 4.347020 5.135731 5.138169 30 C 4.200489 4.366723 3.844402 4.425719 4.666246 31 C 3.551854 3.092123 2.557076 3.118734 3.625089 32 H 3.131246 4.454039 5.157533 6.595832 7.552590 33 H 1.080664 2.847595 3.526542 4.801369 5.821350 34 H 4.364772 2.663514 1.921356 2.472137 3.048941 35 H 4.863016 2.745062 2.170144 1.093044 2.158205 36 H 8.081077 5.685928 5.840122 4.953268 5.697659 37 H 8.534791 6.468543 6.753647 6.299213 7.052480 38 H 9.998026 8.253984 8.482701 8.257836 8.857735 39 H 8.554735 7.242263 6.880391 7.045076 7.164528 40 H 6.798259 5.117247 4.578753 4.582196 4.735966 41 H 3.863791 3.802592 2.722958 3.875167 3.838184 42 H 5.318116 6.093950 5.431341 6.189490 6.109503 43 H 4.863853 5.049451 4.694523 5.099557 5.379639 44 H 2.727856 1.090508 2.193504 2.811130 4.225802 45 H 3.309891 1.091115 2.181703 2.753220 4.188194 46 H 5.988433 4.210901 2.772399 2.166508 1.092399 47 H 6.772871 4.711506 3.507575 2.172276 1.092945 48 H 5.768977 4.233586 2.815853 2.172032 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726414 6.610153 5.692775 0.000000 20 C 3.590448 2.535615 1.466760 4.226117 0.000000 21 C 4.716927 3.032163 2.500745 3.716796 1.403202 22 C 5.971899 4.410160 3.771767 2.451249 2.424116 23 C 6.314501 5.205639 4.263851 1.428932 2.797185 24 C 5.532192 4.942877 3.760028 2.451194 2.424733 25 C 4.148585 3.760435 2.481918 3.717146 1.402993 26 C 3.850544 6.217394 5.715597 10.202030 6.705087 27 C 4.868776 7.214292 6.515893 10.419005 7.308429 28 C 6.129094 8.515550 7.875195 11.751055 8.693011 29 C 6.577134 8.977060 8.523961 12.809239 9.494924 30 C 5.864792 8.201905 7.933823 12.641618 9.044844 31 C 4.514013 6.830175 6.574582 11.406405 7.713087 32 H 6.758732 7.926905 7.031340 8.801014 7.105765 33 H 5.676862 7.564035 7.156357 11.193168 8.008741 34 H 2.412583 4.131548 3.108343 7.020820 3.706415 35 H 2.121051 4.272452 4.332268 9.781109 5.694181 36 H 3.491443 1.081058 2.215521 6.611643 2.942262 37 H 4.824475 2.746886 2.727972 4.584403 2.163214 38 H 6.862374 5.077629 4.648239 2.673125 3.409001 39 H 6.175217 5.882380 4.631248 2.673439 3.409764 40 H 3.766964 4.026876 2.681386 4.593311 2.152999 41 H 4.889195 7.110243 6.236238 9.646781 6.839685 42 H 7.644926 10.048578 9.603925 13.824359 10.567539 43 H 6.510091 8.765729 8.639057 13.542075 9.826073 44 H 3.359269 5.080047 4.953175 9.799766 6.063410 45 H 2.559120 3.872546 3.486212 8.044694 4.415629 46 H 2.756283 4.797756 4.168790 8.517898 5.050188 47 H 2.702932 4.532671 4.420977 9.432965 5.596820 48 H 3.435155 5.726842 5.396878 10.189242 6.502771 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411227 1.403059 0.000000 24 C 2.793545 2.431378 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967968 8.999634 8.949172 7.849392 6.649536 27 C 8.626939 9.520537 9.268551 8.057359 6.989113 28 C 10.013236 10.904838 10.627423 9.395442 8.354293 29 C 10.780178 11.772917 11.622208 10.444007 9.319465 30 C 10.267453 11.363555 11.376840 10.291313 9.073646 31 C 8.911891 10.034644 10.110747 9.076584 7.823977 32 H 7.865422 8.297466 8.021039 7.270903 6.783150 33 H 9.012751 9.970616 10.030414 9.139895 8.091206 34 H 5.029796 5.920519 5.767945 4.661181 3.470795 35 H 6.797955 8.064100 8.383657 7.524503 6.151330 36 H 2.940047 4.261539 5.278859 5.290426 4.290533 37 H 1.085433 2.135516 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878755 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144950 1.084695 41 H 8.174245 8.951512 8.567813 7.305561 6.341040 42 H 11.858744 12.839021 12.658808 11.460795 10.359808 43 H 11.003310 12.152291 12.248382 11.207905 9.956668 44 H 7.008971 8.164310 8.484995 7.726788 6.498046 45 H 5.334368 6.431903 6.740066 6.042514 4.861872 46 H 6.414693 7.393624 7.255635 6.089185 4.861862 47 H 6.811108 7.960427 8.092332 7.110058 5.798238 48 H 7.818068 8.910431 8.888888 7.764415 6.488258 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789203 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507264 5.412173 6.187477 6.972779 7.047319 33 H 3.029420 3.508817 3.876263 3.858914 3.416967 34 H 3.192587 3.612350 4.998958 5.878808 5.632095 35 H 2.761868 4.048084 5.009127 5.062325 4.101983 36 H 7.271813 8.289961 9.586954 10.019028 9.199573 37 H 8.272349 9.073368 10.446752 11.099616 10.461932 38 H 9.975248 10.539576 11.924867 12.764226 12.310569 39 H 8.075263 8.096831 9.378984 10.520029 10.510164 40 H 5.840307 6.067394 7.410417 8.422141 8.265146 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413271 3.873590 3.383488 2.165421 1.084906 44 H 2.739430 3.977595 4.907964 4.960371 4.030946 45 H 3.453173 4.465094 5.683940 6.108617 5.413809 46 H 3.330035 3.685497 4.786086 5.491239 5.257727 47 H 4.009207 4.748961 5.679616 6.002469 5.433547 48 H 2.665092 3.207631 3.966948 4.283537 3.885937 31 32 33 34 35 31 C 0.000000 32 H 6.363695 0.000000 33 H 2.966032 4.162851 0.000000 34 H 4.428286 4.985638 4.936329 0.000000 35 H 2.822195 7.099958 4.713774 3.478328 0.000000 36 H 7.829352 8.732005 8.488211 5.171439 5.219359 37 H 9.082479 8.325776 9.186830 5.558673 6.815437 38 H 10.966866 9.046355 10.806811 6.942776 8.936762 39 H 9.374297 7.324038 9.421204 4.961543 8.060671 40 H 7.073785 6.435864 7.515869 2.703064 5.604247 41 H 3.371248 5.057567 4.094098 3.176230 4.531430 42 H 3.392062 7.729869 4.620962 6.934223 6.071511 43 H 2.137773 7.851762 3.940315 6.552803 4.572822 44 H 2.797358 5.163325 2.684239 3.641854 2.564907 45 H 4.096419 4.613602 3.793021 2.552825 3.055644 46 H 4.260105 7.310222 6.158677 2.615570 3.063796 47 H 4.433334 8.529888 6.745870 3.862378 2.517328 48 H 3.079621 7.764982 5.621541 3.717256 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324858 0.000000 38 H 4.726967 2.462525 0.000000 39 H 6.304202 4.963924 4.307898 0.000000 40 H 4.757352 4.302272 4.962781 2.477742 0.000000 41 H 8.185447 8.731981 9.991565 7.243219 5.377458 42 H 11.087162 12.184140 13.834813 11.494584 9.442859 43 H 9.714936 11.114587 13.068602 11.478529 9.188247 44 H 5.965955 7.011556 8.965264 8.253422 6.074706 45 H 4.771303 5.428297 7.243950 6.627403 4.575242 46 H 5.813994 6.860851 8.424721 6.308636 3.967725 47 H 5.432697 7.011851 8.900476 7.515339 5.116987 48 H 6.732081 8.111635 9.907422 8.018029 5.634593 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523287 0.000000 44 H 4.465625 5.956986 4.509842 0.000000 45 H 4.539653 7.164244 6.067674 1.773165 0.000000 46 H 3.523847 6.455153 6.092756 4.758788 4.400553 47 H 4.916985 6.925716 6.014405 4.911371 4.844930 48 H 3.563093 5.188421 4.586177 4.420195 4.745673 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327059 0.0737500 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8660841272 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8116776368 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= 0.000024 0.000004 -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 721. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 1096 307. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1898. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2580 479. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000218 -0.000002994 -0.000001918 2 9 -0.000000621 -0.000001559 -0.000000866 3 9 0.000001973 0.000002648 0.000001382 4 8 0.000000586 0.000000697 0.000000541 5 7 -0.000001969 0.000000391 0.000000972 6 7 -0.000002533 0.000001613 0.000001344 7 7 -0.000002759 0.000002320 0.000002179 8 7 0.000000595 -0.000000901 -0.000000643 9 7 0.000000177 0.000001963 0.000001289 10 6 -0.000002656 0.000002246 0.000001632 11 6 -0.000002227 0.000001096 0.000000963 12 6 -0.000001400 -0.000000174 0.000000134 13 6 0.000000076 -0.000000245 -0.000000047 14 6 0.000000753 -0.000001304 -0.000000993 15 6 0.000002310 -0.000001280 -0.000001261 16 6 0.000000386 -0.000001502 -0.000001040 17 6 -0.000000295 -0.000002591 -0.000001445 18 6 -0.000000064 -0.000001350 -0.000001019 19 6 0.000000043 0.000001394 0.000000823 20 6 0.000000026 -0.000000688 -0.000000489 21 6 -0.000000682 -0.000001106 -0.000000412 22 6 -0.000000876 -0.000000287 -0.000000072 23 6 0.000000229 0.000000654 0.000000375 24 6 0.000000849 0.000001089 0.000000523 25 6 0.000000790 0.000000440 0.000000110 26 6 0.000000535 0.000000161 -0.000000002 27 6 0.000001042 0.000001275 0.000000667 28 6 0.000001742 0.000001542 0.000000527 29 6 0.000001023 0.000000855 0.000000440 30 6 0.000000363 -0.000000191 -0.000000222 31 6 0.000000366 -0.000000583 -0.000000463 32 1 -0.000003054 0.000003034 0.000002495 33 1 -0.000002347 0.000000680 0.000000786 34 1 0.000000466 0.000000591 0.000000014 35 1 0.000000380 -0.000002000 -0.000001311 36 1 -0.000000754 -0.000003129 -0.000001909 37 1 -0.000001292 -0.000001908 -0.000000974 38 1 -0.000001240 -0.000000692 -0.000000206 39 1 0.000001385 0.000001946 0.000000969 40 1 0.000001340 0.000000702 0.000000233 41 1 0.000001475 0.000001835 0.000000912 42 1 0.000001382 0.000001142 0.000000453 43 1 0.000000183 -0.000000819 -0.000000553 44 1 -0.000001796 -0.000001029 -0.000000247 45 1 -0.000001710 -0.000000704 -0.000000147 46 1 0.000002695 -0.000000424 -0.000000757 47 1 0.000002736 -0.000001896 -0.000001701 48 1 0.000002589 -0.000000960 -0.000001063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003129 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 0.000000261 RMS 0.000000056 Search for a local minimum. Step number 250 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 250 DE= 3.14D-11 DEPred=-1.72D-11 R=-1.83D+00 Trust test=-1.83D+00 RLast= 9.67D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 250 249 248 247 246 245 244 243 242 241 RFO step: Lambda=-4.56674988D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.39759564D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002623 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 -0.00000 0.00000 -0.00000 -0.00000 3.27922 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R4 2.54429 -0.00000 0.00000 -0.00000 -0.00000 2.54428 R5 2.65515 -0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.84976 -0.00000 0.00000 -0.00000 -0.00000 1.84976 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54119 0.00000 0.00000 0.00000 0.00000 2.54119 R9 2.72580 -0.00000 0.00000 -0.00000 -0.00000 2.72580 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49830 0.00000 0.00000 0.00000 0.00000 2.49830 R13 2.46475 0.00000 0.00000 0.00000 0.00000 2.46475 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 -0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70029 0.00000 0.00000 -0.00000 -0.00000 2.70029 R33 2.65167 0.00000 0.00000 0.00000 0.00000 2.65167 R34 2.65127 0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65140 0.00000 0.00000 0.00000 0.00000 2.65140 R38 2.05055 0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64971 0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 -0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 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 1.56443 -0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85047 -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 0.000138 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.649109D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995441 7.984300 6.706313 2 9 0 -2.014304 10.796743 2.824212 3 9 0 2.463721 9.476345 0.054265 4 8 0 1.049213 8.394200 4.507365 5 7 0 1.083040 11.160032 5.095515 6 7 0 2.108686 10.875574 5.924570 7 7 0 2.700882 12.490028 4.453941 8 7 0 -0.529430 7.361503 6.476603 9 7 0 3.814989 4.264237 11.912594 10 6 0 3.051104 11.699979 5.501689 11 6 0 1.454090 12.114981 4.224472 12 6 0 -0.144469 10.404113 5.144604 13 6 0 -0.084092 9.167665 4.204839 14 6 0 -1.387654 8.322022 4.372604 15 6 0 -1.376629 7.099758 3.447387 16 6 0 -1.519682 7.874242 5.800090 17 6 0 -2.201415 7.296720 8.061958 18 6 0 -0.888167 7.035723 7.764633 19 6 0 3.016090 4.736459 11.211059 20 6 0 0.111764 6.450627 8.664181 21 6 0 -0.089864 6.417287 10.052422 22 6 0 0.857262 5.852834 10.892009 23 6 0 2.034531 5.316025 10.349378 24 6 0 2.251863 5.351056 8.964599 25 6 0 1.295158 5.914818 8.134203 26 6 0 0.062854 9.644522 2.768856 27 6 0 1.203641 9.323505 2.033381 28 6 0 1.350559 9.800486 0.738760 29 6 0 0.394167 10.599679 0.128421 30 6 0 -0.749352 10.926287 0.851616 31 6 0 -0.894020 10.448224 2.145028 32 1 0 4.024359 11.736123 5.972296 33 1 0 0.792821 12.501723 3.462246 34 1 0 0.850014 7.941971 5.352324 35 1 0 -2.242500 8.956748 4.125403 36 1 0 -2.739548 7.104412 8.979627 37 1 0 -0.985693 6.851834 10.484653 38 1 0 0.697472 5.832382 11.965091 39 1 0 3.163837 4.934680 8.549075 40 1 0 1.454578 5.937082 7.061519 41 1 0 1.972599 8.706125 2.481033 42 1 0 0.543373 10.955649 -0.885236 43 1 0 -1.529830 11.547839 0.425532 44 1 0 -0.974922 11.057099 4.874117 45 1 0 -0.276432 10.078955 6.177750 46 1 0 -0.498372 6.482906 3.651087 47 1 0 -2.273731 6.494762 3.601390 48 1 0 -1.346477 7.412751 2.400484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893176 0.000000 3 F 8.733751 5.428514 0.000000 4 O 4.621972 4.241504 4.796037 0.000000 5 N 5.414236 3.858023 5.491383 2.827877 0.000000 6 N 5.917998 5.159213 6.045194 3.047649 1.349147 7 N 7.604134 5.268416 5.338135 4.416635 2.190415 8 N 2.553793 5.229311 7.394453 2.726990 4.351585 9 N 9.344848 12.619547 13.023515 8.918717 10.074129 10 C 7.198479 5.800265 5.913037 3.990541 2.080815 11 C 6.558993 3.965885 5.037101 3.753420 1.344738 12 C 4.052465 3.005772 5.794391 2.422952 1.442429 13 C 4.016676 2.878497 4.879949 1.405044 2.474879 14 C 2.853986 2.985707 5.900305 2.441658 3.831610 15 C 3.744806 3.802982 5.648870 2.946837 5.025150 16 C 1.735287 4.200180 7.172777 2.922450 4.250530 17 C 1.714940 6.302314 9.520368 4.940261 5.874743 18 C 2.541740 6.310405 8.754517 4.026003 5.293370 19 C 8.184113 11.505265 12.134483 7.885886 9.077381 20 C 3.979966 7.583807 9.424295 4.683525 5.988093 21 C 4.700463 8.667763 10.762981 5.996110 6.959903 22 C 6.075073 9.888250 11.539811 6.874523 7.862358 23 C 6.759604 10.151821 11.112238 6.676461 7.915860 24 C 6.290313 9.249868 9.821250 5.529379 7.076734 25 C 4.973014 7.936104 8.907043 4.400203 6.065550 26 C 5.254814 2.375976 3.627872 2.357673 2.958191 27 C 6.423555 3.626432 2.351183 2.647273 3.572680 28 C 7.602495 4.082149 1.346378 4.033711 4.571788 29 C 7.848460 3.620339 2.355936 4.946552 5.045847 30 C 6.926592 2.346917 3.614131 4.796957 4.628496 31 C 5.593944 1.355652 4.073115 3.684536 3.622267 32 H 7.993282 6.874469 6.524207 4.708074 3.122816 33 H 6.729191 3.345743 4.853777 4.246145 2.133525 34 H 4.077083 4.769213 5.746980 0.978850 3.236692 35 H 2.858963 2.265117 6.244411 3.361209 4.105459 36 H 2.451049 7.214459 10.600102 6.001616 6.793126 37 H 4.426897 8.677713 11.295110 6.499824 7.202988 38 H 6.776659 10.749618 12.580377 7.893308 8.701930 39 H 7.115663 9.692832 9.658089 5.724975 7.416994 40 H 4.911206 7.321490 7.914945 3.567275 5.593069 41 H 6.561665 4.514848 2.592999 2.248546 3.694387 42 H 8.887280 4.508544 2.599758 5.991414 6.008527 43 H 7.368517 2.559790 4.514131 5.766998 5.365280 44 H 4.108714 2.313053 6.128134 3.364916 2.072396 45 H 3.472747 3.844690 6.735625 2.717705 2.046491 46 H 4.221841 4.646607 5.538213 2.604089 5.144195 47 H 3.518542 4.379309 6.626869 3.933270 5.938440 48 H 4.646065 3.475189 4.927552 3.337892 5.216116 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428667 6.389667 0.000000 9 N 9.081722 11.159586 7.616891 0.000000 10 C 1.321598 1.358164 5.709033 9.847511 0.000000 11 C 2.203397 1.322046 5.621566 11.239005 2.086615 12 C 2.430500 3.595007 3.343634 9.958969 3.466765 13 C 3.268440 4.342375 2.936232 9.932568 4.233661 14 C 4.599307 5.839093 2.466974 10.019210 5.691045 15 C 5.704441 6.833320 3.156328 10.327284 6.707236 16 C 4.710472 6.397715 1.304290 8.879952 5.968030 17 C 5.996132 8.001296 2.305012 7.760184 7.316599 18 C 5.206862 7.320614 1.376171 6.856121 6.511071 19 C 8.152244 10.289598 6.471216 1.163350 9.004929 20 C 5.574346 7.804103 2.454857 5.389467 6.796821 21 C 6.461355 8.718339 3.724411 4.831536 7.647332 22 C 7.174221 9.428680 4.867731 3.509043 8.249703 23 C 7.105844 9.309486 5.075063 2.592283 8.080123 24 C 6.307344 8.456511 4.238822 3.509303 7.275944 25 C 5.491212 7.665101 2.858261 4.832204 6.594055 26 C 3.957202 4.230320 4.394356 11.253174 4.541246 27 C 4.285951 4.257664 5.157055 11.402376 4.592375 28 C 5.350064 4.781169 6.511976 12.711334 5.402353 29 C 6.050705 5.253996 7.185975 13.809655 6.094423 30 C 5.822870 5.227441 6.663072 13.695303 6.055183 31 C 4.846010 4.735331 5.331352 12.482860 5.328984 32 H 2.100625 2.150666 6.334716 9.547778 1.081667 33 H 3.230928 2.150416 6.103815 12.181873 3.146738 34 H 3.243108 4.991756 1.871847 8.084179 4.357721 35 H 5.084458 6.085148 3.317764 10.924887 6.118964 36 H 6.860059 8.892973 3.349007 7.722101 8.169879 37 H 6.823491 9.041546 4.066006 5.637484 8.039289 38 H 7.994574 10.235002 5.828122 3.490093 9.041230 39 H 6.579939 8.606261 4.881068 3.490952 7.420818 40 H 5.109718 7.161972 2.511451 5.648263 6.180045 41 H 4.072220 4.329051 4.902320 10.586742 4.387562 42 H 6.987852 5.959528 8.262292 14.807529 6.901851 43 H 6.627982 5.917323 7.425744 14.614052 6.839259 44 H 3.262674 3.967540 4.052635 10.891573 4.125049 45 H 2.527348 4.201093 2.745518 9.134500 3.762614 46 H 5.591154 6.853124 2.959127 9.580191 6.575816 47 H 6.617723 7.836889 3.472848 10.541530 7.685004 48 H 6.028969 6.810032 4.157516 11.270941 6.880153 11 12 13 14 15 11 C 0.000000 12 C 2.515771 0.000000 13 C 3.324614 1.554222 0.000000 14 C 4.741728 2.544916 1.562860 0.000000 15 C 5.811135 3.913761 2.553552 1.532997 0.000000 16 C 5.413849 2.953154 2.505731 1.501884 2.481028 17 C 7.162727 4.732639 4.781303 3.914689 4.691837 18 C 6.619499 4.331707 4.226564 3.661955 4.345263 19 C 10.280799 8.883316 8.850640 8.888965 9.227988 20 C 7.321049 5.299352 5.225551 4.916098 5.463664 21 C 8.295330 6.323324 6.462108 6.129650 6.763728 22 C 9.166610 7.399342 7.522798 7.323878 7.871943 23 C 9.169362 7.597786 7.555068 7.514600 7.902861 24 C 8.297948 6.772603 6.532879 6.569563 6.831072 25 C 7.331663 5.582472 5.284245 5.209774 5.523475 26 C 3.187087 2.502826 1.520208 2.534755 3.001390 27 C 3.557519 3.558767 2.529382 3.631769 3.688124 28 C 4.185426 4.691581 3.804259 4.784191 4.697674 29 C 4.494131 5.048809 4.347020 5.135727 5.138161 30 C 4.200513 4.366726 3.844402 4.425717 4.666243 31 C 3.551871 3.092124 2.557076 3.118734 3.625090 32 H 3.131246 4.454038 5.157543 6.595831 7.552597 33 H 1.080664 2.847597 3.526523 4.801366 5.821337 34 H 4.364742 2.663510 1.921354 2.472134 3.048941 35 H 4.863027 2.745063 2.170143 1.093044 2.158205 36 H 8.081083 5.685935 5.840125 4.953267 5.697653 37 H 8.534818 6.468575 6.753667 6.299220 7.052476 38 H 9.998035 8.254007 8.482716 8.257841 8.857733 39 H 8.554656 7.242237 6.880377 7.045074 7.164539 40 H 6.798182 5.117214 4.578733 4.582193 4.735979 41 H 3.863772 3.802598 2.722959 3.875162 3.838174 42 H 5.318136 6.093955 5.431341 6.189486 6.109495 43 H 4.863884 5.049453 4.694523 5.099557 5.379638 44 H 2.727867 1.090508 2.193507 2.811139 4.225810 45 H 3.309894 1.091115 2.181702 2.753213 4.188190 46 H 5.988417 4.210903 2.772400 2.166508 1.092399 47 H 6.772868 4.711506 3.507575 2.172276 1.092945 48 H 5.768975 4.233588 2.815855 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726416 6.610153 5.692775 0.000000 20 C 3.590448 2.535615 1.466761 4.226117 0.000000 21 C 4.716929 3.032160 2.500745 3.716796 1.403202 22 C 5.971900 4.410158 3.771767 2.451249 2.424116 23 C 6.314502 5.205639 4.263852 1.428932 2.797185 24 C 5.532192 4.942879 3.760029 2.451194 2.424734 25 C 4.148585 3.760438 2.481919 3.717147 1.402993 26 C 3.850544 6.217396 5.715598 10.202033 6.705089 27 C 4.868773 7.214292 6.515893 10.419009 7.308429 28 C 6.129090 8.515549 7.875194 11.751060 8.693012 29 C 6.577131 8.977059 8.523960 12.809243 9.494925 30 C 5.864791 8.201906 7.933823 12.641621 9.044845 31 C 4.514013 6.830177 6.574584 11.406408 7.713089 32 H 6.758711 7.926869 7.031298 8.800940 7.105711 33 H 5.676862 7.564050 7.156354 11.193138 8.008728 34 H 2.412579 4.131547 3.108342 7.020824 3.706416 35 H 2.121051 4.272452 4.332268 9.781110 5.694182 36 H 3.491442 1.081058 2.215522 6.611645 2.942264 37 H 4.824479 2.746880 2.727973 4.584402 2.163215 38 H 6.862376 5.077625 4.648240 2.673125 3.409001 39 H 6.175216 5.882384 4.631249 2.673440 3.409764 40 H 3.766963 4.026882 2.681387 4.593311 2.152999 41 H 4.889191 7.110242 6.236237 9.646786 6.839686 42 H 7.644923 10.048577 9.603924 13.824363 10.567539 43 H 6.510091 8.765731 8.639058 13.542078 9.826075 44 H 3.359280 5.080065 4.953188 9.799770 6.063419 45 H 2.559113 3.872549 3.486213 8.044698 4.415632 46 H 2.756284 4.797752 4.168789 8.517904 5.050190 47 H 2.702931 4.532663 4.420975 9.432968 5.596819 48 H 3.435156 5.726838 5.396878 10.189248 6.502773 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411228 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967979 8.999644 8.949174 7.849385 6.649528 27 C 8.626951 9.520548 9.268554 8.057352 6.989103 28 C 10.013248 10.904850 10.627426 9.395435 8.354284 29 C 10.780189 11.772928 11.622210 10.444000 9.319456 30 C 10.267464 11.363565 11.376842 10.291307 9.073638 31 C 8.911902 10.034654 10.110749 9.076578 7.823969 32 H 7.865385 8.297420 8.020969 7.270812 6.783066 33 H 9.012764 9.970620 10.030389 9.139843 8.091158 34 H 5.029806 5.920529 5.767949 4.661176 3.470786 35 H 6.797959 8.064103 8.383658 7.524502 6.151328 36 H 2.940043 4.261536 5.278861 5.290432 4.290539 37 H 1.085433 2.135515 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144949 1.084694 41 H 8.174256 8.951523 8.567816 7.305554 6.341029 42 H 11.858755 12.839032 12.658810 11.460788 10.359799 43 H 11.003321 12.152301 12.248384 11.207899 9.956661 44 H 7.008995 8.164331 8.485000 7.726779 6.498037 45 H 5.334388 6.431920 6.740070 6.042503 4.861856 46 H 6.414691 7.393624 7.255640 6.089195 4.861872 47 H 6.811100 7.960421 8.092335 7.110069 5.798249 48 H 7.818067 8.910432 8.888892 7.764422 6.488264 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507299 5.412229 6.187552 6.972853 7.047376 33 H 3.029396 3.508774 3.876226 3.858897 3.416970 34 H 3.192586 3.612350 4.998959 5.878807 5.632094 35 H 2.761867 4.048080 5.009123 5.062322 4.101982 36 H 7.271814 8.289961 9.586953 10.019027 9.199574 37 H 8.272368 9.073387 10.446772 11.099635 10.461951 38 H 9.975264 10.539593 11.924885 12.764242 12.310584 39 H 8.075249 8.096816 9.378969 10.520015 10.510151 40 H 5.840288 6.067372 7.410397 8.422122 8.265129 41 H 2.147221 1.082981 2.149436 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383489 2.165420 1.084906 44 H 2.739430 3.977596 4.907964 4.960370 4.030944 45 H 3.453173 4.465100 5.683947 6.108620 5.413809 46 H 3.330033 3.685489 4.786076 5.491232 5.257724 47 H 4.009206 4.748953 5.679607 6.002461 5.433544 48 H 2.665091 3.207623 3.966938 4.283529 3.885934 31 32 33 34 35 31 C 0.000000 32 H 6.363735 0.000000 33 H 2.966034 4.162851 0.000000 34 H 4.428285 4.985622 4.936295 0.000000 35 H 2.822195 7.099962 4.713788 3.478325 0.000000 36 H 7.829355 8.731966 8.488232 5.171439 5.219357 37 H 9.082498 8.325760 9.186869 5.558689 6.815444 38 H 10.966881 9.046322 10.806830 6.942790 8.936767 39 H 9.374283 7.323928 9.421129 4.961531 8.060668 40 H 7.073768 6.435765 7.515797 2.703040 5.604243 41 H 3.371248 5.057621 4.094047 3.176230 4.531426 42 H 3.392061 7.729951 4.620949 6.934222 6.071507 43 H 2.137773 7.851818 3.940334 6.552802 4.572822 44 H 2.797356 5.163321 2.684257 3.641853 2.564917 45 H 4.096416 4.613591 3.793029 2.552824 3.055634 46 H 4.260105 7.310225 6.158652 2.615572 3.063796 47 H 4.433335 8.529889 6.745864 3.862377 2.517328 48 H 3.079621 7.765002 5.621527 3.717257 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324845 0.000000 38 H 4.726961 2.462525 0.000000 39 H 6.304210 4.963924 4.307898 0.000000 40 H 4.757361 4.302272 4.962781 2.477741 0.000000 41 H 8.185447 8.732000 9.991582 7.243202 5.377434 42 H 11.087160 12.184158 13.834830 11.494569 9.442840 43 H 9.714937 11.114606 13.068617 11.478516 9.188232 44 H 5.965974 7.011596 8.965293 8.253402 6.074683 45 H 4.771306 5.428331 7.243976 6.627382 4.575211 46 H 5.813989 6.860846 8.424719 6.308650 3.967742 47 H 5.432687 7.011836 8.900466 7.515356 5.117009 48 H 6.732076 8.111633 9.907422 8.018038 5.634603 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465626 5.956984 4.509840 0.000000 45 H 4.539661 7.164248 6.067672 1.773165 0.000000 46 H 3.523837 6.455145 6.092755 4.758796 4.400551 47 H 4.916975 6.925706 6.014404 4.911380 4.844923 48 H 3.563084 5.188411 4.586176 4.420202 4.745670 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327057 0.0737501 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8659687273 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8115622841 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= -0.000023 -0.000004 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 576. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2315 253. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 576. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3336 928. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000217 -0.000003039 -0.000001849 2 9 -0.000000397 -0.000001623 -0.000000990 3 9 0.000002251 0.000002609 0.000001210 4 8 0.000000654 0.000000817 0.000000176 5 7 -0.000002104 0.000000982 0.000000649 6 7 -0.000001967 0.000001261 0.000001279 7 7 -0.000002881 0.000002011 0.000001590 8 7 0.000000275 -0.000000878 -0.000000639 9 7 0.000000074 0.000001985 0.000001176 10 6 -0.000002782 0.000002342 0.000002272 11 6 -0.000002539 0.000001173 0.000001333 12 6 -0.000001446 -0.000000537 -0.000000071 13 6 0.000000200 -0.000000081 -0.000000206 14 6 0.000000756 -0.000001297 -0.000000928 15 6 0.000002285 -0.000001009 -0.000001019 16 6 0.000000352 -0.000001746 -0.000001160 17 6 -0.000000442 -0.000002503 -0.000001665 18 6 0.000000104 -0.000001421 -0.000000771 19 6 0.000000181 0.000001403 0.000000931 20 6 0.000000030 -0.000000666 -0.000000373 21 6 -0.000000711 -0.000001007 -0.000000689 22 6 -0.000000462 -0.000000479 -0.000000172 23 6 -0.000000076 0.000000749 0.000000487 24 6 0.000000749 0.000001102 0.000000578 25 6 0.000000750 0.000000375 0.000000132 26 6 0.000000476 0.000000195 0.000000055 27 6 0.000001300 0.000001241 0.000000519 28 6 0.000001201 0.000001615 0.000000958 29 6 0.000001211 0.000000868 0.000000257 30 6 0.000000540 -0.000000248 -0.000000218 31 6 -0.000000040 -0.000000495 -0.000000284 32 1 -0.000002951 0.000003074 0.000002470 33 1 -0.000002248 0.000000705 0.000000913 34 1 0.000000638 0.000000315 0.000000366 35 1 0.000000327 -0.000001973 -0.000001341 36 1 -0.000000639 -0.000003161 -0.000001844 37 1 -0.000001302 -0.000001860 -0.000000962 38 1 -0.000001224 -0.000000671 -0.000000218 39 1 0.000001370 0.000001918 0.000001000 40 1 0.000001318 0.000000715 0.000000192 41 1 0.000001437 0.000001848 0.000000916 42 1 0.000001349 0.000001140 0.000000512 43 1 0.000000127 -0.000000815 -0.000000543 44 1 -0.000001866 -0.000001019 -0.000000395 45 1 -0.000001705 -0.000000546 -0.000000042 46 1 0.000002724 -0.000000440 -0.000000764 47 1 0.000002717 -0.000001967 -0.000001736 48 1 0.000002604 -0.000000963 -0.000001091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003161 RMS 0.000001348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000250 RMS 0.000000055 Search for a local minimum. Step number 251 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 251 DE= -3.18D-12 DEPred=-1.65D-11 R= 1.93D-01 Trust test= 1.93D-01 RLast= 9.54D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 251 250 249 248 247 246 245 244 243 242 RFO step: Lambda=-4.30870956D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.39759519D-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 3.27922 0.00000 0.00000 0.00000 0.00000 3.27922 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R4 2.54428 0.00000 0.00000 0.00000 0.00000 2.54429 R5 2.65515 0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.84976 0.00000 0.00000 0.00000 0.00000 1.84976 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54119 -0.00000 0.00000 -0.00000 -0.00000 2.54119 R9 2.72580 0.00000 0.00000 0.00000 0.00000 2.72580 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49830 -0.00000 0.00000 -0.00000 -0.00000 2.49830 R13 2.46475 -0.00000 0.00000 -0.00000 -0.00000 2.46475 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70029 0.00000 0.00000 0.00000 0.00000 2.70029 R33 2.65167 -0.00000 0.00000 -0.00000 -0.00000 2.65167 R34 2.65127 -0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65140 -0.00000 0.00000 -0.00000 -0.00000 2.65140 R38 2.05055 -0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64971 -0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 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 1.56443 0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85047 0.00000 0.00000 0.00000 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D103 0.00100 0.00000 0.00000 -0.00000 -0.00000 0.00100 D104 3.13693 -0.00000 0.00000 -0.00000 -0.00000 3.13693 D105 -0.02773 -0.00000 0.00000 -0.00000 -0.00000 -0.02773 D106 3.10241 -0.00000 0.00000 -0.00000 -0.00000 3.10240 D107 -3.13141 0.00000 0.00000 0.00000 0.00000 -3.13141 D108 -0.00128 -0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.13922 -0.00000 0.00000 -0.00000 -0.00000 3.13922 D110 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D111 0.00334 -0.00000 0.00000 -0.00000 -0.00000 0.00334 D112 -3.13584 0.00000 0.00000 0.00000 0.00000 -3.13584 D113 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D114 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D115 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 D116 3.14016 -0.00000 0.00000 -0.00000 -0.00000 3.14016 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D120 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13079 -0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.549197D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995441 7.984303 6.706316 2 9 0 -2.014302 10.796732 2.824210 3 9 0 2.463745 9.476364 0.054284 4 8 0 1.049216 8.394194 4.507369 5 7 0 1.083032 11.160040 5.095507 6 7 0 2.108702 10.875576 5.924530 7 7 0 2.700845 12.490062 4.453915 8 7 0 -0.529432 7.361494 6.476604 9 7 0 3.814982 4.264220 11.912592 10 6 0 3.051100 11.699999 5.501642 11 6 0 1.454050 12.115008 4.224472 12 6 0 -0.144468 10.404107 5.144608 13 6 0 -0.084088 9.167659 4.204843 14 6 0 -1.387652 8.322017 4.372605 15 6 0 -1.376624 7.099753 3.447388 16 6 0 -1.519682 7.874236 5.800091 17 6 0 -2.201415 7.296723 8.061962 18 6 0 -0.888169 7.035720 7.764636 19 6 0 3.016083 4.736445 11.211060 20 6 0 0.111761 6.450622 8.664184 21 6 0 -0.089853 6.417309 10.052427 22 6 0 0.857272 5.852853 10.892013 23 6 0 2.034525 5.316013 10.349380 24 6 0 2.251843 5.351017 8.964598 25 6 0 1.295140 5.914782 8.134202 26 6 0 0.062860 9.644519 2.768862 27 6 0 1.203653 9.323511 2.033392 28 6 0 1.350576 9.800497 0.738774 29 6 0 0.394184 10.599688 0.128432 30 6 0 -0.749340 10.926287 0.851622 31 6 0 -0.894014 10.448219 2.145031 32 1 0 4.024368 11.736144 5.972223 33 1 0 0.792759 12.501758 3.462270 34 1 0 0.850017 7.941962 5.352327 35 1 0 -2.242497 8.956742 4.125403 36 1 0 -2.739546 7.104419 8.979633 37 1 0 -0.985670 6.851882 10.484659 38 1 0 0.697494 5.832423 11.965098 39 1 0 3.163805 4.934617 8.549071 40 1 0 1.454548 5.937026 7.061515 41 1 0 1.972612 8.706132 2.481046 42 1 0 0.543395 10.955663 -0.885223 43 1 0 -1.529818 11.547838 0.425536 44 1 0 -0.974930 11.057084 4.874125 45 1 0 -0.276421 10.078951 6.177756 46 1 0 -0.498367 6.482902 3.651091 47 1 0 -2.273726 6.494756 3.601388 48 1 0 -1.346468 7.412747 2.400485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893173 0.000000 3 F 8.733755 5.428514 0.000000 4 O 4.621972 4.241504 4.796035 0.000000 5 N 5.414236 3.858012 5.491363 2.827889 0.000000 6 N 5.918017 5.159202 6.045134 3.047641 1.349147 7 N 7.604133 5.268388 5.338103 4.416658 2.190415 8 N 2.553793 5.229310 7.394456 2.726992 4.351600 9 N 9.344848 12.619546 13.023508 8.918714 10.074152 10 C 7.198492 5.800244 5.912972 3.990547 2.080816 11 C 6.558982 3.965861 5.037102 3.753450 1.344738 12 C 4.052459 3.005775 5.794384 2.422954 1.442429 13 C 4.016674 2.878498 4.879948 1.405044 2.474880 14 C 2.853987 2.985705 5.900311 2.441659 3.831611 15 C 3.744811 3.802978 5.648882 2.946835 5.025150 16 C 1.735287 4.200179 7.172782 2.922452 4.250538 17 C 1.714940 6.302311 9.520370 4.940260 5.874748 18 C 2.541740 6.310404 8.754518 4.026003 5.293382 19 C 8.184113 11.505264 12.134478 7.885883 9.077403 20 C 3.979965 7.583806 9.424294 4.683525 5.988109 21 C 4.700464 8.667754 10.762970 5.996100 6.959900 22 C 6.075074 9.888242 11.539799 6.874514 7.862359 23 C 6.759603 10.151820 11.112234 6.676460 7.915881 24 C 6.290311 9.249874 9.821257 5.529387 7.076774 25 C 4.973012 7.936111 8.907052 4.400213 6.065590 26 C 5.254814 2.375976 3.627872 2.357673 2.958181 27 C 6.423557 3.626432 2.351183 2.647271 3.572666 28 C 7.602498 4.082148 1.346378 4.033709 4.571768 29 C 7.848462 3.620339 2.355936 4.946551 5.045825 30 C 6.926592 2.346916 3.614131 4.796956 4.628476 31 C 5.593943 1.355652 4.073115 3.684536 3.622252 32 H 7.993304 6.874446 6.524121 4.708073 3.122817 33 H 6.729168 3.345718 4.853821 4.246185 2.133525 34 H 4.077085 4.769216 5.746979 0.978850 3.236708 35 H 2.858964 2.265114 6.244416 3.361210 4.105456 36 H 2.451050 7.214457 10.600104 6.001615 6.793129 37 H 4.426899 8.677697 11.295092 6.499807 7.202966 38 H 6.776661 10.749606 12.580359 7.893294 8.701920 39 H 7.115661 9.692844 9.658103 5.724990 7.417049 40 H 4.911202 7.321504 7.914966 3.567300 5.593129 41 H 6.561668 4.514848 2.592999 2.248544 3.694377 42 H 8.887283 4.508544 2.599758 5.991413 6.008503 43 H 7.368516 2.559789 4.514131 5.766997 5.365259 44 H 4.108695 2.313056 6.128134 3.364916 2.072394 45 H 3.472750 3.844699 6.735617 2.717704 2.046492 46 H 4.221846 4.646604 5.538226 2.604086 5.144199 47 H 3.518551 4.379304 6.626882 3.933269 5.938442 48 H 4.646070 3.475184 4.927565 3.337889 5.216112 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428692 6.389692 0.000000 9 N 9.081757 11.159643 7.616889 0.000000 10 C 1.321598 1.358164 5.709062 9.847568 0.000000 11 C 2.203397 1.322046 5.621583 11.239042 2.086615 12 C 2.430501 3.595007 3.343636 9.958969 3.466766 13 C 3.268429 4.342378 2.936233 9.932565 4.233655 14 C 4.599307 5.839094 2.466973 10.019207 5.691046 15 C 5.704434 6.833321 3.156326 10.327279 6.707232 16 C 4.710488 6.397725 1.304289 8.879951 5.968047 17 C 5.996158 8.001307 2.305012 7.760184 7.316624 18 C 5.206891 7.320637 1.376171 6.856120 6.511104 19 C 8.152279 10.289652 6.471215 1.163350 9.004985 20 C 5.574379 7.804137 2.454857 5.389467 6.796863 21 C 6.461371 8.718351 3.724408 4.831537 7.647355 22 C 7.174240 9.428702 4.867729 3.509043 8.249734 23 C 7.105880 9.309536 5.075062 2.592283 8.080177 24 C 6.307397 8.456584 4.238823 3.509302 7.276018 25 C 5.491267 7.665169 2.858263 4.832204 6.594126 26 C 3.957172 4.230305 4.394356 11.253170 4.541218 27 C 4.285905 4.257647 5.157057 11.402371 4.592332 28 C 5.350011 4.781135 6.511978 12.711328 5.402295 29 C 6.050656 5.253951 7.185977 13.809650 6.094364 30 C 5.822832 5.227397 6.663073 13.695300 6.055135 31 C 4.845982 4.735301 5.331352 12.482857 5.328950 32 H 2.100625 2.150666 6.334749 9.547851 1.081667 33 H 3.230929 2.150416 6.103828 12.181905 3.146738 34 H 3.243115 4.991785 1.871850 8.084174 4.357740 35 H 5.084458 6.085137 3.317763 10.924885 6.118959 36 H 6.860086 8.892982 3.349006 7.722099 8.169906 37 H 6.823491 9.041534 4.066001 5.637485 8.039292 38 H 7.994583 10.235010 5.828119 3.490094 9.041248 39 H 6.580004 8.606357 4.881070 3.490951 7.420910 40 H 5.109788 7.162060 2.511455 5.648263 6.180132 41 H 4.072173 4.329048 4.902322 10.586735 4.387524 42 H 6.987799 5.959477 8.262294 14.807523 6.901787 43 H 6.627948 5.917274 7.425744 14.614049 6.839212 44 H 3.262680 3.967534 4.052628 10.891569 4.125050 45 H 2.527360 4.201095 2.745523 9.134496 3.762622 46 H 5.591147 6.853135 2.959124 9.580184 6.575816 47 H 6.617722 7.836890 3.472847 10.541526 7.685004 48 H 6.028953 6.810025 4.157514 11.270934 6.880138 11 12 13 14 15 11 C 0.000000 12 C 2.515770 0.000000 13 C 3.324623 1.554222 0.000000 14 C 4.741730 2.544915 1.562861 0.000000 15 C 5.811141 3.913760 2.553551 1.532996 0.000000 16 C 5.413854 2.953154 2.505731 1.501884 2.481028 17 C 7.162725 4.732633 4.781301 3.914689 4.691841 18 C 6.619510 4.331704 4.226563 3.661955 4.345264 19 C 10.280834 8.883316 8.850637 8.888963 9.227984 20 C 7.321069 5.299350 5.225550 4.916097 5.463663 21 C 8.295328 6.323307 6.462096 6.129646 6.763730 22 C 9.166616 7.399328 7.522788 7.323874 7.871944 23 C 9.169393 7.597786 7.555066 7.514598 7.902857 24 C 8.298002 6.772617 6.532886 6.569563 6.831065 25 C 7.331715 5.582488 5.284254 5.209775 5.523468 26 C 3.187088 2.502824 1.520208 2.534757 3.001391 27 C 3.557526 3.558762 2.529381 3.631773 3.688131 28 C 4.185423 4.691575 3.804258 4.784195 4.697683 29 C 4.494114 5.048804 4.347020 5.135731 5.138168 30 C 4.200489 4.366723 3.844402 4.425719 4.666246 31 C 3.551854 3.092123 2.557076 3.118734 3.625089 32 H 3.131246 4.454039 5.157533 6.595832 7.552590 33 H 1.080664 2.847595 3.526541 4.801369 5.821349 34 H 4.364771 2.663514 1.921355 2.472137 3.048941 35 H 4.863016 2.745063 2.170144 1.093044 2.158205 36 H 8.081077 5.685928 5.840123 4.953268 5.697658 37 H 8.534792 6.468545 6.753648 6.299214 7.052480 38 H 9.998027 8.253985 8.482701 8.257836 8.857735 39 H 8.554732 7.242262 6.880390 7.045076 7.164529 40 H 6.798256 5.117245 4.578752 4.582196 4.735967 41 H 3.863790 3.802592 2.722958 3.875166 3.838183 42 H 5.318116 6.093950 5.431341 6.189490 6.109503 43 H 4.863854 5.049451 4.694523 5.099558 5.379639 44 H 2.727856 1.090508 2.193505 2.811130 4.225802 45 H 3.309891 1.091115 2.181703 2.753220 4.188195 46 H 5.988433 4.210901 2.772399 2.166508 1.092399 47 H 6.772871 4.711506 3.507575 2.172276 1.092945 48 H 5.768977 4.233586 2.815853 2.172032 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726414 6.610153 5.692775 0.000000 20 C 3.590448 2.535615 1.466760 4.226117 0.000000 21 C 4.716927 3.032162 2.500745 3.716796 1.403202 22 C 5.971899 4.410160 3.771767 2.451249 2.424116 23 C 6.314501 5.205639 4.263852 1.428932 2.797185 24 C 5.532192 4.942877 3.760028 2.451194 2.424733 25 C 4.148585 3.760435 2.481918 3.717146 1.402993 26 C 3.850545 6.217395 5.715597 10.202030 6.705087 27 C 4.868776 7.214292 6.515893 10.419005 7.308428 28 C 6.129094 8.515550 7.875195 11.751055 8.693011 29 C 6.577134 8.977060 8.523961 12.809239 9.494924 30 C 5.864792 8.201906 7.933823 12.641618 9.044844 31 C 4.514013 6.830175 6.574583 11.406405 7.713087 32 H 6.758732 7.926905 7.031340 8.801012 7.105764 33 H 5.676862 7.564036 7.156357 11.193167 8.008740 34 H 2.412583 4.131548 3.108343 7.020820 3.706415 35 H 2.121051 4.272452 4.332268 9.781109 5.694181 36 H 3.491443 1.081058 2.215521 6.611643 2.942262 37 H 4.824475 2.746886 2.727972 4.584403 2.163214 38 H 6.862374 5.077629 4.648239 2.673125 3.409001 39 H 6.175217 5.882380 4.631248 2.673439 3.409764 40 H 3.766964 4.026876 2.681386 4.593311 2.152999 41 H 4.889195 7.110243 6.236238 9.646781 6.839685 42 H 7.644926 10.048579 9.603925 13.824359 10.567538 43 H 6.510092 8.765730 8.639057 13.542075 9.826073 44 H 3.359269 5.080048 4.953176 9.799765 6.063410 45 H 2.559120 3.872547 3.486212 8.044693 4.415629 46 H 2.756283 4.797756 4.168790 8.517899 5.050188 47 H 2.702931 4.532670 4.420977 9.432965 5.596820 48 H 3.435155 5.726841 5.396879 10.189242 6.502771 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411227 1.403059 0.000000 24 C 2.793545 2.431378 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967968 8.999634 8.949172 7.849392 6.649536 27 C 8.626939 9.520537 9.268551 8.057358 6.989112 28 C 10.013237 10.904839 10.627423 9.395442 8.354292 29 C 10.780179 11.772917 11.622208 10.444007 9.319464 30 C 10.267454 11.363556 11.376839 10.291313 9.073646 31 C 8.911891 10.034644 10.110747 9.076584 7.823976 32 H 7.865422 8.297466 8.021038 7.270900 6.783147 33 H 9.012751 9.970617 10.030414 9.139893 8.091204 34 H 5.029797 5.920519 5.767946 4.661181 3.470795 35 H 6.797955 8.064100 8.383657 7.524503 6.151330 36 H 2.940047 4.261538 5.278859 5.290426 4.290533 37 H 1.085433 2.135516 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878755 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144950 1.084695 41 H 8.174245 8.951512 8.567813 7.305560 6.341039 42 H 11.858745 12.839022 12.658807 11.460795 10.359808 43 H 11.003310 12.152292 12.248382 11.207905 9.956668 44 H 7.008971 8.164311 8.484994 7.726787 6.498045 45 H 5.334369 6.431904 6.740066 6.042513 4.861870 46 H 6.414693 7.393624 7.255635 6.089185 4.861863 47 H 6.811108 7.960427 8.092332 7.110058 5.798238 48 H 7.818068 8.910431 8.888888 7.764416 6.488258 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789203 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507264 5.412173 6.187478 6.972780 7.047319 33 H 3.029420 3.508815 3.876262 3.858913 3.416967 34 H 3.192587 3.612350 4.998958 5.878807 5.632095 35 H 2.761868 4.048084 5.009127 5.062326 4.101984 36 H 7.271813 8.289961 9.586954 10.019028 9.199574 37 H 8.272350 9.073368 10.446753 11.099617 10.461933 38 H 9.975249 10.539577 11.924867 12.764226 12.310570 39 H 8.075262 8.096830 9.378983 10.520028 10.510163 40 H 5.840306 6.067392 7.410416 8.422139 8.265145 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413271 3.873590 3.383488 2.165421 1.084906 44 H 2.739431 3.977596 4.907964 4.960372 4.030946 45 H 3.453173 4.465094 5.683940 6.108617 5.413810 46 H 3.330035 3.685496 4.786085 5.491239 5.257726 47 H 4.009207 4.748961 5.679616 6.002469 5.433547 48 H 2.665092 3.207631 3.966948 4.283537 3.885937 31 32 33 34 35 31 C 0.000000 32 H 6.363696 0.000000 33 H 2.966032 4.162851 0.000000 34 H 4.428286 4.985638 4.936329 0.000000 35 H 2.822195 7.099959 4.713774 3.478328 0.000000 36 H 7.829353 8.732005 8.488212 5.171440 5.219359 37 H 9.082480 8.325777 9.186831 5.558674 6.815438 38 H 10.966867 9.046356 10.806812 6.942777 8.936762 39 H 9.374296 7.324034 9.421201 4.961543 8.060671 40 H 7.073784 6.435860 7.515866 2.703063 5.604246 41 H 3.371248 5.057567 4.094097 3.176229 4.531430 42 H 3.392062 7.729870 4.620962 6.934222 6.071511 43 H 2.137773 7.851763 3.940315 6.552803 4.572823 44 H 2.797359 5.163325 2.684240 3.641853 2.564907 45 H 4.096419 4.613601 3.793021 2.552825 3.055644 46 H 4.260105 7.310221 6.158677 2.615570 3.063796 47 H 4.433334 8.529888 6.745870 3.862378 2.517328 48 H 3.079621 7.764982 5.621540 3.717256 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324857 0.000000 38 H 4.726967 2.462525 0.000000 39 H 6.304202 4.963924 4.307898 0.000000 40 H 4.757353 4.302272 4.962781 2.477742 0.000000 41 H 8.185447 8.731982 9.991565 7.243217 5.377456 42 H 11.087162 12.184140 13.834814 11.494583 9.442857 43 H 9.714936 11.114588 13.068602 11.478528 9.188246 44 H 5.965956 7.011558 8.965265 8.253421 6.074704 45 H 4.771303 5.428299 7.243951 6.627402 4.575240 46 H 5.813994 6.860851 8.424721 6.308637 3.967726 47 H 5.432697 7.011851 8.900476 7.515340 5.116988 48 H 6.732081 8.111635 9.907422 8.018030 5.634593 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523287 0.000000 44 H 4.465625 5.956986 4.509843 0.000000 45 H 4.539653 7.164244 6.067674 1.773165 0.000000 46 H 3.523847 6.455153 6.092756 4.758789 4.400553 47 H 4.916984 6.925715 6.014405 4.911371 4.844930 48 H 3.563093 5.188421 4.586177 4.420195 4.745673 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327059 0.0737500 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8660809424 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8116744526 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= 0.000023 0.000004 -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 1482. Iteration 1 A*A^-1 deviation from orthogonality is 3.13D-15 for 1327 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 370. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 2585 2493. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000213 -0.000002993 -0.000001916 2 9 -0.000000598 -0.000001569 -0.000000853 3 9 0.000001981 0.000002647 0.000001377 4 8 0.000000595 0.000000681 0.000000559 5 7 -0.000001975 0.000000398 0.000000958 6 7 -0.000002522 0.000001611 0.000001342 7 7 -0.000002754 0.000002301 0.000002159 8 7 0.000000592 -0.000000896 -0.000000642 9 7 0.000000177 0.000001963 0.000001286 10 6 -0.000002656 0.000002260 0.000001647 11 6 -0.000002233 0.000001109 0.000000986 12 6 -0.000001407 -0.000000189 0.000000117 13 6 0.000000079 -0.000000245 -0.000000056 14 6 0.000000759 -0.000001299 -0.000000993 15 6 0.000002310 -0.000001276 -0.000001259 16 6 0.000000382 -0.000001506 -0.000001043 17 6 -0.000000294 -0.000002589 -0.000001450 18 6 -0.000000062 -0.000001357 -0.000001009 19 6 0.000000040 0.000001396 0.000000825 20 6 0.000000026 -0.000000688 -0.000000489 21 6 -0.000000680 -0.000001104 -0.000000419 22 6 -0.000000868 -0.000000289 -0.000000076 23 6 0.000000223 0.000000655 0.000000375 24 6 0.000000846 0.000001089 0.000000526 25 6 0.000000787 0.000000440 0.000000114 26 6 0.000000516 0.000000170 -0.000000011 27 6 0.000001055 0.000001277 0.000000657 28 6 0.000001729 0.000001542 0.000000540 29 6 0.000001029 0.000000857 0.000000432 30 6 0.000000368 -0.000000192 -0.000000224 31 6 0.000000345 -0.000000585 -0.000000446 32 1 -0.000003053 0.000003035 0.000002494 33 1 -0.000002344 0.000000681 0.000000791 34 1 0.000000471 0.000000586 0.000000025 35 1 0.000000378 -0.000001991 -0.000001316 36 1 -0.000000753 -0.000003129 -0.000001908 37 1 -0.000001292 -0.000001907 -0.000000973 38 1 -0.000001240 -0.000000691 -0.000000207 39 1 0.000001384 0.000001945 0.000000969 40 1 0.000001340 0.000000701 0.000000231 41 1 0.000001471 0.000001839 0.000000908 42 1 0.000001382 0.000001143 0.000000453 43 1 0.000000181 -0.000000819 -0.000000553 44 1 -0.000001805 -0.000001024 -0.000000260 45 1 -0.000001713 -0.000000706 -0.000000144 46 1 0.000002694 -0.000000424 -0.000000757 47 1 0.000002735 -0.000001897 -0.000001701 48 1 0.000002589 -0.000000960 -0.000001064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003129 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 0.000000248 RMS 0.000000054 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= -1.55D-11 DEPred=-1.55D-11 R= 9.98D-01 Trust test= 9.98D-01 RLast= 9.28D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 252 251 250 249 248 247 246 245 244 243 RFO step: Lambda=-4.11641821D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.39759563D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002504 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 -0.00000 0.00000 -0.00000 -0.00000 3.27922 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R4 2.54429 -0.00000 0.00000 -0.00000 -0.00000 2.54428 R5 2.65515 -0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.84976 -0.00000 0.00000 -0.00000 -0.00000 1.84976 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54119 0.00000 0.00000 0.00000 0.00000 2.54119 R9 2.72580 -0.00000 0.00000 -0.00000 -0.00000 2.72580 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49830 0.00000 0.00000 0.00000 0.00000 2.49830 R13 2.46475 0.00000 0.00000 0.00000 0.00000 2.46475 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 -0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70029 -0.00000 0.00000 -0.00000 -0.00000 2.70029 R33 2.65167 0.00000 0.00000 0.00000 0.00000 2.65167 R34 2.65127 0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65140 0.00000 0.00000 0.00000 0.00000 2.65140 R38 2.05055 0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64971 0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 -0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 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 1.56443 -0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85047 -0.00000 0.00000 -0.00000 -0.00000 1.85047 A3 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11244 -0.00000 0.00000 -0.00000 -0.00000 2.11243 A5 2.25108 0.00000 0.00000 0.00000 0.00000 2.25108 A6 1.78642 0.00000 0.00000 0.00000 0.00000 1.78642 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96125 -0.00000 0.00000 -0.00000 -0.00000 1.96125 A9 2.01067 0.00000 0.00000 -0.00000 -0.00000 2.01067 A10 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A11 2.15103 0.00000 0.00000 0.00000 0.00000 2.15103 A12 1.92756 -0.00000 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 1.94258 -0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90267 0.00000 0.00000 0.00000 0.00000 1.90267 A17 1.86640 0.00000 0.00000 -0.00000 -0.00000 1.86640 A18 1.93474 0.00000 0.00000 0.00000 0.00000 1.93475 A19 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91787 A20 1.89779 -0.00000 0.00000 0.00000 0.00000 1.89779 A21 1.91674 -0.00000 0.00000 -0.00000 -0.00000 1.91674 A22 1.93029 -0.00000 0.00000 -0.00000 -0.00000 1.93029 A23 1.87349 0.00000 0.00000 0.00000 0.00000 1.87349 A24 1.91044 0.00000 0.00000 0.00000 0.00000 1.91044 A25 1.90219 -0.00000 0.00000 0.00000 0.00000 1.90219 A26 1.93024 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A27 1.93973 0.00000 0.00000 0.00000 0.00000 1.93973 A28 1.91418 -0.00000 0.00000 -0.00000 -0.00000 1.91418 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91405 0.00000 0.00000 -0.00000 -0.00000 1.91405 A31 1.90935 -0.00000 0.00000 0.00000 0.00000 1.90935 A32 1.89582 0.00000 0.00000 -0.00000 -0.00000 1.89582 A33 1.92139 0.00000 0.00000 -0.00000 -0.00000 1.92139 A34 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A35 1.92829 0.00000 0.00000 -0.00000 -0.00000 1.92829 A36 1.89764 0.00000 0.00000 0.00000 0.00000 1.89764 A37 1.89452 0.00000 0.00000 0.00000 0.00000 1.89452 A38 1.89240 0.00000 0.00000 0.00000 0.00000 1.89240 A39 1.98203 0.00000 0.00000 0.00000 0.00000 1.98203 A40 2.15582 0.00000 0.00000 -0.00000 -0.00000 2.15581 A41 2.14534 -0.00000 0.00000 0.00000 0.00000 2.14534 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10815 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A44 2.24822 0.00000 0.00000 0.00000 0.00000 2.24822 A45 1.99045 0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08372 -0.00000 0.00000 0.00000 0.00000 2.08372 A47 2.20895 -0.00000 0.00000 -0.00000 -0.00000 2.20894 A48 2.11562 0.00000 0.00000 -0.00000 -0.00000 2.11562 A49 2.08943 -0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07813 -0.00000 0.00000 -0.00000 -0.00000 2.07813 A51 2.10696 0.00000 0.00000 0.00000 0.00000 2.10696 A52 2.09791 0.00000 0.00000 0.00000 0.00000 2.09791 A53 2.07814 -0.00000 0.00000 -0.00000 -0.00000 2.07814 A54 2.08860 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A55 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A56 2.09302 0.00000 0.00000 -0.00000 -0.00000 2.09302 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09348 0.00000 0.00000 0.00000 0.00000 2.09348 A59 2.09722 0.00000 0.00000 -0.00000 -0.00000 2.09722 A60 2.08824 -0.00000 0.00000 -0.00000 -0.00000 2.08824 A61 2.09302 0.00000 0.00000 0.00000 0.00000 2.09302 A62 2.10192 -0.00000 0.00000 -0.00000 -0.00000 2.10192 A63 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A64 2.08254 0.00000 0.00000 0.00000 0.00000 2.08254 A65 2.09345 -0.00000 0.00000 -0.00000 -0.00000 2.09345 A66 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A67 2.13671 -0.00000 0.00000 -0.00000 -0.00000 2.13671 A68 2.04572 -0.00000 0.00000 -0.00000 -0.00000 2.04572 A69 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08747 0.00000 0.00000 0.00000 0.00000 2.08747 A71 2.10189 -0.00000 0.00000 -0.00000 -0.00000 2.10189 A72 2.07048 0.00000 0.00000 0.00000 0.00000 2.07048 A73 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A74 2.13573 -0.00000 0.00000 -0.00000 -0.00000 2.13573 A75 2.06327 0.00000 0.00000 0.00000 0.00000 2.06327 A76 2.10042 -0.00000 0.00000 -0.00000 -0.00000 2.10042 A77 2.11950 -0.00000 0.00000 -0.00000 -0.00000 2.11950 A78 2.08233 -0.00000 0.00000 -0.00000 -0.00000 2.08233 A79 2.11930 0.00000 0.00000 -0.00000 -0.00000 2.11929 A80 2.08156 0.00000 0.00000 0.00000 0.00000 2.08156 A81 2.08326 -0.00000 0.00000 -0.00000 -0.00000 2.08326 A82 2.05437 -0.00000 0.00000 0.00000 0.00000 2.05437 A83 2.14550 0.00000 0.00000 0.00000 0.00000 2.14550 A84 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14206 -0.00000 0.00000 -0.00000 -0.00000 3.14206 D1 0.00074 -0.00000 0.00000 -0.00000 -0.00000 0.00074 D2 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D3 0.00746 0.00000 0.00000 0.00000 0.00000 0.00746 D4 -3.10984 0.00000 0.00000 -0.00000 -0.00000 -3.10984 D5 1.28385 0.00000 0.00000 0.00000 0.00000 1.28385 D6 -0.82652 -0.00000 0.00000 0.00000 0.00000 -0.82652 D7 -2.93370 0.00000 0.00000 0.00000 0.00000 -2.93370 D8 0.00848 -0.00000 0.00000 -0.00000 -0.00000 0.00848 D9 3.06138 0.00000 0.00000 0.00000 0.00000 3.06138 D10 -0.01004 -0.00000 0.00000 -0.00000 -0.00000 -0.01004 D11 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D12 -3.05384 -0.00000 0.00000 -0.00001 -0.00001 -3.05385 D13 0.09595 -0.00000 0.00000 -0.00000 -0.00000 0.09595 D14 -1.55450 -0.00000 0.00000 -0.00003 -0.00003 -1.55453 D15 2.58924 -0.00000 0.00000 -0.00003 -0.00003 2.58921 D16 0.54035 -0.00000 0.00000 -0.00003 -0.00003 0.54032 D17 1.47965 -0.00000 0.00000 -0.00002 -0.00002 1.47963 D18 -0.65979 -0.00000 0.00000 -0.00002 -0.00002 -0.65982 D19 -2.70869 -0.00000 0.00000 -0.00002 -0.00002 -2.70871 D20 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00449 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D23 -3.13479 -0.00000 0.00000 -0.00000 -0.00000 -3.13479 D24 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D25 3.13966 0.00000 0.00000 0.00000 0.00000 3.13966 D26 -0.00881 0.00000 0.00000 0.00000 0.00000 -0.00881 D27 3.13451 0.00000 0.00000 0.00001 0.00001 3.13451 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 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-3.10352 D102 0.03242 -0.00000 0.00000 -0.00000 -0.00000 0.03241 D103 0.00100 -0.00000 0.00000 0.00000 0.00000 0.00100 D104 3.13693 0.00000 0.00000 0.00000 0.00000 3.13693 D105 -0.02773 0.00000 0.00000 0.00000 0.00000 -0.02773 D106 3.10240 0.00000 0.00000 0.00000 0.00000 3.10241 D107 -3.13141 -0.00000 0.00000 -0.00000 -0.00000 -3.13141 D108 -0.00128 0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.13922 0.00000 0.00000 0.00000 0.00000 3.13922 D110 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D111 0.00334 0.00000 0.00000 0.00000 0.00000 0.00334 D112 -3.13584 -0.00000 0.00000 -0.00000 -0.00000 -3.13584 D113 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D114 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D115 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 D116 3.14016 0.00000 0.00000 -0.00000 -0.00000 3.14016 D117 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D120 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D121 3.13079 0.00000 0.00000 0.00000 0.00000 3.13079 D122 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D123 -0.00976 0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.488197D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995441 7.984300 6.706313 2 9 0 -2.014304 10.796742 2.824212 3 9 0 2.463721 9.476345 0.054265 4 8 0 1.049214 8.394200 4.507365 5 7 0 1.083040 11.160032 5.095515 6 7 0 2.108686 10.875574 5.924569 7 7 0 2.700881 12.490028 4.453941 8 7 0 -0.529430 7.361503 6.476603 9 7 0 3.814989 4.264237 11.912594 10 6 0 3.051103 11.699979 5.501689 11 6 0 1.454090 12.114981 4.224472 12 6 0 -0.144469 10.404113 5.144604 13 6 0 -0.084091 9.167665 4.204839 14 6 0 -1.387654 8.322022 4.372604 15 6 0 -1.376629 7.099758 3.447387 16 6 0 -1.519682 7.874242 5.800090 17 6 0 -2.201415 7.296720 8.061958 18 6 0 -0.888167 7.035723 7.764633 19 6 0 3.016089 4.736459 11.211060 20 6 0 0.111764 6.450627 8.664181 21 6 0 -0.089864 6.417288 10.052422 22 6 0 0.857262 5.852834 10.892009 23 6 0 2.034531 5.316024 10.349378 24 6 0 2.251863 5.351055 8.964600 25 6 0 1.295158 5.914817 8.134203 26 6 0 0.062854 9.644522 2.768856 27 6 0 1.203641 9.323506 2.033381 28 6 0 1.350559 9.800486 0.738760 29 6 0 0.394167 10.599679 0.128421 30 6 0 -0.749352 10.926287 0.851617 31 6 0 -0.894020 10.448224 2.145028 32 1 0 4.024359 11.736124 5.972295 33 1 0 0.792821 12.501723 3.462246 34 1 0 0.850014 7.941970 5.352324 35 1 0 -2.242499 8.956747 4.125403 36 1 0 -2.739548 7.104412 8.979627 37 1 0 -0.985693 6.851835 10.484653 38 1 0 0.697473 5.832383 11.965092 39 1 0 3.163836 4.934679 8.549075 40 1 0 1.454577 5.937080 7.061519 41 1 0 1.972599 8.706125 2.481033 42 1 0 0.543373 10.955650 -0.885236 43 1 0 -1.529830 11.547839 0.425533 44 1 0 -0.974922 11.057098 4.874117 45 1 0 -0.276432 10.078955 6.177750 46 1 0 -0.498372 6.482906 3.651088 47 1 0 -2.273730 6.494762 3.601390 48 1 0 -1.346476 7.412751 2.400484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893176 0.000000 3 F 8.733751 5.428514 0.000000 4 O 4.621972 4.241504 4.796037 0.000000 5 N 5.414236 3.858023 5.491383 2.827878 0.000000 6 N 5.917998 5.159213 6.045194 3.047649 1.349147 7 N 7.604134 5.268416 5.338134 4.416635 2.190415 8 N 2.553793 5.229310 7.394453 2.726990 4.351585 9 N 9.344848 12.619547 13.023516 8.918717 10.074130 10 C 7.198478 5.800265 5.913036 3.990541 2.080815 11 C 6.558993 3.965884 5.037101 3.753421 1.344738 12 C 4.052465 3.005771 5.794391 2.422953 1.442429 13 C 4.016676 2.878497 4.879949 1.405044 2.474879 14 C 2.853986 2.985707 5.900305 2.441658 3.831610 15 C 3.744806 3.802982 5.648870 2.946837 5.025150 16 C 1.735287 4.200179 7.172778 2.922451 4.250530 17 C 1.714940 6.302313 9.520368 4.940261 5.874743 18 C 2.541740 6.310405 8.754517 4.026003 5.293371 19 C 8.184113 11.505264 12.134484 7.885885 9.077381 20 C 3.979966 7.583807 9.424295 4.683525 5.988093 21 C 4.700463 8.667763 10.762982 5.996110 6.959903 22 C 6.075073 9.888249 11.539811 6.874523 7.862358 23 C 6.759604 10.151821 11.112238 6.676461 7.915860 24 C 6.290313 9.249868 9.821251 5.529379 7.076735 25 C 4.973014 7.936104 8.907044 4.400203 6.065550 26 C 5.254814 2.375976 3.627872 2.357673 2.958191 27 C 6.423555 3.626432 2.351183 2.647273 3.572680 28 C 7.602495 4.082149 1.346378 4.033712 4.571788 29 C 7.848460 3.620339 2.355936 4.946552 5.045847 30 C 6.926592 2.346917 3.614131 4.796957 4.628496 31 C 5.593944 1.355652 4.073115 3.684536 3.622266 32 H 7.993282 6.874469 6.524207 4.708074 3.122816 33 H 6.729191 3.345743 4.853778 4.246146 2.133525 34 H 4.077083 4.769213 5.746981 0.978850 3.236692 35 H 2.858963 2.265117 6.244411 3.361210 4.105459 36 H 2.451049 7.214459 10.600102 6.001616 6.793126 37 H 4.426897 8.677712 11.295110 6.499824 7.202987 38 H 6.776659 10.749617 12.580377 7.893308 8.701930 39 H 7.115663 9.692832 9.658090 5.724975 7.416995 40 H 4.911206 7.321490 7.914946 3.567276 5.593070 41 H 6.561666 4.514848 2.592999 2.248547 3.694387 42 H 8.887280 4.508544 2.599758 5.991414 6.008527 43 H 7.368516 2.559790 4.514131 5.766998 5.365279 44 H 4.108714 2.313052 6.128134 3.364916 2.072396 45 H 3.472747 3.844689 6.735625 2.717705 2.046491 46 H 4.221841 4.646607 5.538213 2.604089 5.144195 47 H 3.518542 4.379309 6.626869 3.933270 5.938440 48 H 4.646065 3.475189 4.927552 3.337892 5.216116 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428667 6.389667 0.000000 9 N 9.081722 11.159587 7.616891 0.000000 10 C 1.321598 1.358164 5.709033 9.847512 0.000000 11 C 2.203397 1.322046 5.621566 11.239005 2.086615 12 C 2.430500 3.595007 3.343634 9.958969 3.466765 13 C 3.268440 4.342375 2.936232 9.932568 4.233661 14 C 4.599307 5.839093 2.466974 10.019210 5.691045 15 C 5.704441 6.833320 3.156328 10.327284 6.707236 16 C 4.710472 6.397715 1.304290 8.879952 5.968031 17 C 5.996132 8.001296 2.305012 7.760184 7.316599 18 C 5.206863 7.320614 1.376171 6.856121 6.511071 19 C 8.152245 10.289599 6.471216 1.163350 9.004929 20 C 5.574346 7.804103 2.454857 5.389467 6.796821 21 C 6.461355 8.718339 3.724411 4.831536 7.647331 22 C 7.174221 9.428680 4.867731 3.509043 8.249703 23 C 7.105845 9.309487 5.075063 2.592283 8.080123 24 C 6.307345 8.456512 4.238822 3.509303 7.275945 25 C 5.491213 7.665102 2.858261 4.832204 6.594056 26 C 3.957202 4.230320 4.394356 11.253174 4.541246 27 C 4.285950 4.257664 5.157055 11.402376 4.592375 28 C 5.350064 4.781169 6.511976 12.711334 5.402353 29 C 6.050705 5.253996 7.185975 13.809655 6.094422 30 C 5.822869 5.227441 6.663072 13.695303 6.055183 31 C 4.846009 4.735331 5.331352 12.482860 5.328984 32 H 2.100625 2.150666 6.334716 9.547778 1.081667 33 H 3.230928 2.150416 6.103815 12.181874 3.146738 34 H 3.243108 4.991757 1.871847 8.084178 4.357722 35 H 5.084458 6.085148 3.317764 10.924887 6.118964 36 H 6.860059 8.892973 3.349007 7.722101 8.169879 37 H 6.823490 9.041545 4.066006 5.637484 8.039288 38 H 7.994574 10.235002 5.828122 3.490093 9.041230 39 H 6.579940 8.606263 4.881068 3.490952 7.420820 40 H 5.109719 7.161973 2.511451 5.648263 6.180046 41 H 4.072220 4.329051 4.902320 10.586742 4.387562 42 H 6.987851 5.959527 8.262292 14.807529 6.901851 43 H 6.627982 5.917323 7.425744 14.614052 6.839259 44 H 3.262675 3.967540 4.052635 10.891574 4.125049 45 H 2.527348 4.201093 2.745518 9.134501 3.762615 46 H 5.591154 6.853124 2.959127 9.580191 6.575816 47 H 6.617723 7.836889 3.472848 10.541530 7.685004 48 H 6.028969 6.810032 4.157516 11.270940 6.880153 11 12 13 14 15 11 C 0.000000 12 C 2.515771 0.000000 13 C 3.324614 1.554222 0.000000 14 C 4.741729 2.544915 1.562860 0.000000 15 C 5.811136 3.913761 2.553552 1.532997 0.000000 16 C 5.413849 2.953154 2.505731 1.501884 2.481028 17 C 7.162726 4.732639 4.781303 3.914689 4.691837 18 C 6.619499 4.331707 4.226564 3.661955 4.345263 19 C 10.280799 8.883316 8.850640 8.888965 9.227988 20 C 7.321050 5.299352 5.225551 4.916098 5.463664 21 C 8.295330 6.323324 6.462107 6.129650 6.763728 22 C 9.166610 7.399342 7.522798 7.323878 7.871943 23 C 9.169362 7.597786 7.555068 7.514600 7.902860 24 C 8.297948 6.772604 6.532879 6.569563 6.831072 25 C 7.331664 5.582473 5.284245 5.209774 5.523475 26 C 3.187087 2.502826 1.520208 2.534755 3.001390 27 C 3.557519 3.558767 2.529382 3.631769 3.688124 28 C 4.185427 4.691581 3.804259 4.784191 4.697674 29 C 4.494131 5.048809 4.347020 5.135727 5.138161 30 C 4.200513 4.366725 3.844402 4.425717 4.666243 31 C 3.551871 3.092124 2.557076 3.118734 3.625089 32 H 3.131246 4.454038 5.157543 6.595831 7.552597 33 H 1.080664 2.847597 3.526523 4.801367 5.821337 34 H 4.364743 2.663510 1.921354 2.472135 3.048942 35 H 4.863027 2.745063 2.170143 1.093044 2.158205 36 H 8.081082 5.685935 5.840125 4.953267 5.697653 37 H 8.534817 6.468574 6.753667 6.299220 7.052476 38 H 9.998035 8.254007 8.482716 8.257841 8.857733 39 H 8.554658 7.242238 6.880377 7.045074 7.164538 40 H 6.798183 5.117215 4.578733 4.582193 4.735979 41 H 3.863772 3.802598 2.722959 3.875162 3.838175 42 H 5.318136 6.093955 5.431341 6.189486 6.109495 43 H 4.863884 5.049453 4.694523 5.099557 5.379638 44 H 2.727866 1.090508 2.193507 2.811139 4.225810 45 H 3.309894 1.091115 2.181702 2.753213 4.188190 46 H 5.988418 4.210903 2.772400 2.166508 1.092399 47 H 6.772868 4.711506 3.507575 2.172276 1.092945 48 H 5.768975 4.233587 2.815855 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726416 6.610153 5.692775 0.000000 20 C 3.590448 2.535615 1.466761 4.226117 0.000000 21 C 4.716929 3.032160 2.500745 3.716796 1.403202 22 C 5.971900 4.410158 3.771767 2.451249 2.424116 23 C 6.314502 5.205639 4.263852 1.428932 2.797185 24 C 5.532192 4.942879 3.760028 2.451194 2.424734 25 C 4.148585 3.760438 2.481919 3.717147 1.402993 26 C 3.850544 6.217396 5.715598 10.202033 6.705089 27 C 4.868773 7.214292 6.515893 10.419009 7.308430 28 C 6.129090 8.515549 7.875195 11.751060 8.693012 29 C 6.577131 8.977059 8.523960 12.809243 9.494925 30 C 5.864791 8.201906 7.933823 12.641621 9.044845 31 C 4.514012 6.830177 6.574584 11.406408 7.713089 32 H 6.758711 7.926869 7.031298 8.800941 7.105711 33 H 5.676862 7.564050 7.156354 11.193139 8.008729 34 H 2.412579 4.131547 3.108342 7.020824 3.706416 35 H 2.121051 4.272452 4.332268 9.781110 5.694182 36 H 3.491442 1.081058 2.215522 6.611645 2.942264 37 H 4.824479 2.746880 2.727973 4.584402 2.163215 38 H 6.862376 5.077625 4.648240 2.673125 3.409001 39 H 6.175216 5.882384 4.631249 2.673440 3.409764 40 H 3.766963 4.026881 2.681387 4.593311 2.152999 41 H 4.889192 7.110242 6.236238 9.646786 6.839686 42 H 7.644923 10.048577 9.603924 13.824363 10.567539 43 H 6.510091 8.765731 8.639058 13.542078 9.826074 44 H 3.359280 5.080065 4.953188 9.799770 6.063420 45 H 2.559113 3.872548 3.486213 8.044698 4.415632 46 H 2.756284 4.797752 4.168789 8.517904 5.050190 47 H 2.702931 4.532663 4.420975 9.432968 5.596819 48 H 3.435156 5.726838 5.396878 10.189247 6.502773 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411228 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967979 8.999644 8.949174 7.849386 6.649528 27 C 8.626951 9.520548 9.268555 8.057352 6.989104 28 C 10.013248 10.904850 10.627427 9.395436 8.354284 29 C 10.780189 11.772928 11.622211 10.444001 9.319457 30 C 10.267464 11.363565 11.376842 10.291307 9.073639 31 C 8.911901 10.034653 10.110749 9.076578 7.823969 32 H 7.865385 8.297421 8.020969 7.270814 6.783067 33 H 9.012763 9.970620 10.030389 9.139844 8.091159 34 H 5.029806 5.920528 5.767948 4.661176 3.470786 35 H 6.797959 8.064103 8.383658 7.524502 6.151328 36 H 2.940043 4.261536 5.278861 5.290431 4.290539 37 H 1.085433 2.135515 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144949 1.084694 41 H 8.174256 8.951523 8.567817 7.305554 6.341030 42 H 11.858755 12.839032 12.658811 11.460789 10.359800 43 H 11.003320 12.152301 12.248384 11.207899 9.956661 44 H 7.008995 8.164331 8.485000 7.726780 6.498037 45 H 5.334388 6.431920 6.740070 6.042503 4.861857 46 H 6.414691 7.393624 7.255640 6.089194 4.861872 47 H 6.811100 7.960421 8.092335 7.110068 5.798249 48 H 7.818067 8.910432 8.888892 7.764422 6.488264 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507299 5.412229 6.187551 6.972852 7.047376 33 H 3.029396 3.508775 3.876226 3.858897 3.416970 34 H 3.192586 3.612350 4.998959 5.878807 5.632094 35 H 2.761867 4.048080 5.009123 5.062322 4.101982 36 H 7.271814 8.289961 9.586953 10.019027 9.199574 37 H 8.272368 9.073386 10.446772 11.099635 10.461950 38 H 9.975264 10.539593 11.924885 12.764242 12.310584 39 H 8.075249 8.096817 9.378970 10.520015 10.510151 40 H 5.840288 6.067373 7.410398 8.422122 8.265130 41 H 2.147221 1.082981 2.149436 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383489 2.165420 1.084906 44 H 2.739429 3.977595 4.907964 4.960369 4.030943 45 H 3.453173 4.465100 5.683947 6.108620 5.413808 46 H 3.330033 3.685489 4.786077 5.491232 5.257724 47 H 4.009206 4.748954 5.679607 6.002461 5.433544 48 H 2.665091 3.207623 3.966938 4.283529 3.885934 31 32 33 34 35 31 C 0.000000 32 H 6.363734 0.000000 33 H 2.966034 4.162851 0.000000 34 H 4.428285 4.985622 4.936295 0.000000 35 H 2.822195 7.099962 4.713788 3.478325 0.000000 36 H 7.829354 8.731966 8.488232 5.171439 5.219357 37 H 9.082497 8.325759 9.186868 5.558689 6.815444 38 H 10.966881 9.046322 10.806830 6.942789 8.936767 39 H 9.374284 7.323930 9.421131 4.961532 8.060668 40 H 7.073769 6.435766 7.515798 2.703040 5.604243 41 H 3.371248 5.057620 4.094048 3.176231 4.531426 42 H 3.392061 7.729950 4.620949 6.934222 6.071507 43 H 2.137773 7.851818 3.940334 6.552802 4.572822 44 H 2.797355 5.163321 2.684257 3.641853 2.564917 45 H 4.096416 4.613591 3.793029 2.552824 3.055634 46 H 4.260105 7.310225 6.158653 2.615572 3.063796 47 H 4.433334 8.529889 6.745865 3.862378 2.517328 48 H 3.079621 7.765002 5.621528 3.717257 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324845 0.000000 38 H 4.726961 2.462525 0.000000 39 H 6.304209 4.963924 4.307898 0.000000 40 H 4.757361 4.302272 4.962781 2.477741 0.000000 41 H 8.185447 8.732000 9.991582 7.243203 5.377435 42 H 11.087160 12.184158 13.834830 11.494570 9.442841 43 H 9.714937 11.114605 13.068616 11.478516 9.188232 44 H 5.965974 7.011595 8.965293 8.253403 6.074683 45 H 4.771306 5.428330 7.243976 6.627383 4.575212 46 H 5.813989 6.860846 8.424719 6.308649 3.967742 47 H 5.432687 7.011836 8.900466 7.515356 5.117008 48 H 6.732076 8.111633 9.907422 8.018038 5.634603 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465626 5.956984 4.509839 0.000000 45 H 4.539661 7.164248 6.067671 1.773165 0.000000 46 H 3.523837 6.455145 6.092755 4.758796 4.400551 47 H 4.916975 6.925706 6.014404 4.911380 4.844923 48 H 3.563084 5.188412 4.586176 4.420201 4.745670 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327057 0.0737501 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8659707882 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8115643446 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= -0.000023 -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 2934. Iteration 1 A*A^-1 deviation from orthogonality is 3.94D-15 for 1327 706. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2934. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 3125 1512. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000219 -0.000003040 -0.000001850 2 9 -0.000000422 -0.000001611 -0.000001002 3 9 0.000002240 0.000002611 0.000001217 4 8 0.000000648 0.000000831 0.000000161 5 7 -0.000002102 0.000000975 0.000000660 6 7 -0.000001979 0.000001261 0.000001284 7 7 -0.000002890 0.000002030 0.000001614 8 7 0.000000283 -0.000000883 -0.000000641 9 7 0.000000076 0.000001985 0.000001180 10 6 -0.000002779 0.000002333 0.000002249 11 6 -0.000002524 0.000001160 0.000001309 12 6 -0.000001442 -0.000000520 -0.000000054 13 6 0.000000191 -0.000000083 -0.000000197 14 6 0.000000753 -0.000001300 -0.000000929 15 6 0.000002284 -0.000001016 -0.000001024 16 6 0.000000353 -0.000001741 -0.000001158 17 6 -0.000000438 -0.000002506 -0.000001660 18 6 0.000000098 -0.000001415 -0.000000775 19 6 0.000000179 0.000001402 0.000000927 20 6 0.000000030 -0.000000665 -0.000000378 21 6 -0.000000711 -0.000001010 -0.000000680 22 6 -0.000000475 -0.000000474 -0.000000168 23 6 -0.000000066 0.000000745 0.000000486 24 6 0.000000752 0.000001101 0.000000576 25 6 0.000000751 0.000000376 0.000000130 26 6 0.000000499 0.000000184 0.000000065 27 6 0.000001286 0.000001239 0.000000530 28 6 0.000001216 0.000001615 0.000000941 29 6 0.000001206 0.000000865 0.000000267 30 6 0.000000534 -0.000000246 -0.000000218 31 6 -0.000000017 -0.000000492 -0.000000303 32 1 -0.000002953 0.000003073 0.000002471 33 1 -0.000002251 0.000000703 0.000000910 34 1 0.000000631 0.000000323 0.000000353 35 1 0.000000330 -0.000001981 -0.000001336 36 1 -0.000000642 -0.000003159 -0.000001847 37 1 -0.000001301 -0.000001862 -0.000000963 38 1 -0.000001224 -0.000000672 -0.000000218 39 1 0.000001370 0.000001919 0.000001000 40 1 0.000001318 0.000000715 0.000000194 41 1 0.000001442 0.000001844 0.000000920 42 1 0.000001350 0.000001140 0.000000512 43 1 0.000000128 -0.000000816 -0.000000543 44 1 -0.000001857 -0.000001023 -0.000000381 45 1 -0.000001702 -0.000000547 -0.000000044 46 1 0.000002725 -0.000000440 -0.000000764 47 1 0.000002718 -0.000001965 -0.000001736 48 1 0.000002604 -0.000000963 -0.000001091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003159 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 0.000000053 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= 2.36D-11 DEPred=-1.49D-11 R=-1.59D+00 Trust test=-1.59D+00 RLast= 9.12D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 253 252 251 250 249 248 247 246 245 244 RFO step: Lambda=-3.97933608D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.39759520D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002453 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 0.00000 0.00000 0.00000 0.00000 3.27922 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R4 2.54428 0.00000 0.00000 0.00000 0.00000 2.54429 R5 2.65515 0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.84976 0.00000 0.00000 0.00000 0.00000 1.84976 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54119 -0.00000 0.00000 -0.00000 -0.00000 2.54119 R9 2.72580 0.00000 0.00000 0.00000 0.00000 2.72580 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49830 -0.00000 0.00000 -0.00000 -0.00000 2.49830 R13 2.46475 -0.00000 0.00000 -0.00000 -0.00000 2.46475 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06555 0.00000 0.00000 -0.00000 -0.00000 2.06555 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70029 0.00000 0.00000 0.00000 0.00000 2.70029 R33 2.65167 -0.00000 0.00000 -0.00000 -0.00000 2.65167 R34 2.65127 -0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65140 -0.00000 0.00000 -0.00000 -0.00000 2.65140 R38 2.05055 -0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64971 -0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 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 1.56443 0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85047 0.00000 0.00000 0.00000 0.00000 1.85047 A3 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11243 0.00000 0.00000 0.00000 0.00000 2.11244 A5 2.25108 -0.00000 0.00000 -0.00000 -0.00000 2.25108 A6 1.78642 -0.00000 0.00000 -0.00000 -0.00000 1.78642 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96125 0.00000 0.00000 0.00000 0.00000 1.96125 A9 2.01067 -0.00000 0.00000 0.00000 0.00000 2.01067 A10 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15103 -0.00000 0.00000 -0.00000 -0.00000 2.15103 A12 1.92756 0.00000 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 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90267 -0.00000 0.00000 -0.00000 -0.00000 1.90267 A17 1.86640 -0.00000 0.00000 0.00000 0.00000 1.86640 A18 1.93475 -0.00000 0.00000 -0.00000 -0.00000 1.93474 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89779 0.00000 0.00000 -0.00000 -0.00000 1.89779 A21 1.91674 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.426599D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995441 7.984302 6.706316 2 9 0 -2.014302 10.796733 2.824210 3 9 0 2.463745 9.476363 0.054284 4 8 0 1.049216 8.394194 4.507369 5 7 0 1.083032 11.160040 5.095507 6 7 0 2.108702 10.875576 5.924531 7 7 0 2.700845 12.490061 4.453915 8 7 0 -0.529432 7.361494 6.476604 9 7 0 3.814983 4.264221 11.912592 10 6 0 3.051100 11.699998 5.501642 11 6 0 1.454051 12.115008 4.224472 12 6 0 -0.144468 10.404107 5.144608 13 6 0 -0.084088 9.167660 4.204844 14 6 0 -1.387652 8.322017 4.372605 15 6 0 -1.376624 7.099753 3.447388 16 6 0 -1.519683 7.874236 5.800091 17 6 0 -2.201415 7.296723 8.061962 18 6 0 -0.888169 7.035720 7.764636 19 6 0 3.016083 4.736446 11.211060 20 6 0 0.111761 6.450622 8.664184 21 6 0 -0.089854 6.417309 10.052426 22 6 0 0.857271 5.852852 10.892013 23 6 0 2.034525 5.316014 10.349380 24 6 0 2.251844 5.351018 8.964598 25 6 0 1.295140 5.914783 8.134202 26 6 0 0.062860 9.644519 2.768862 27 6 0 1.203653 9.323511 2.033392 28 6 0 1.350576 9.800496 0.738774 29 6 0 0.394184 10.599688 0.128432 30 6 0 -0.749340 10.926287 0.851622 31 6 0 -0.894014 10.448219 2.145031 32 1 0 4.024368 11.736143 5.972224 33 1 0 0.792760 12.501758 3.462270 34 1 0 0.850017 7.941962 5.352327 35 1 0 -2.242497 8.956742 4.125403 36 1 0 -2.739546 7.104418 8.979633 37 1 0 -0.985670 6.851880 10.484659 38 1 0 0.697493 5.832422 11.965098 39 1 0 3.163806 4.934620 8.549071 40 1 0 1.454549 5.937028 7.061515 41 1 0 1.972612 8.706132 2.481046 42 1 0 0.543395 10.955662 -0.885223 43 1 0 -1.529818 11.547838 0.425536 44 1 0 -0.974930 11.057084 4.874125 45 1 0 -0.276421 10.078951 6.177756 46 1 0 -0.498367 6.482902 3.651091 47 1 0 -2.273726 6.494756 3.601388 48 1 0 -1.346469 7.412747 2.400485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893174 0.000000 3 F 8.733755 5.428514 0.000000 4 O 4.621972 4.241505 4.796035 0.000000 5 N 5.414236 3.858013 5.491363 2.827889 0.000000 6 N 5.918017 5.159202 6.045134 3.047641 1.349147 7 N 7.604134 5.268388 5.338103 4.416658 2.190415 8 N 2.553793 5.229311 7.394456 2.726992 4.351600 9 N 9.344848 12.619547 13.023507 8.918714 10.074151 10 C 7.198493 5.800244 5.912973 3.990547 2.080816 11 C 6.558983 3.965861 5.037102 3.753449 1.344738 12 C 4.052460 3.005775 5.794384 2.422954 1.442429 13 C 4.016674 2.878499 4.879948 1.405044 2.474880 14 C 2.853987 2.985706 5.900311 2.441659 3.831611 15 C 3.744811 3.802978 5.648881 2.946835 5.025150 16 C 1.735287 4.200179 7.172782 2.922452 4.250538 17 C 1.714940 6.302311 9.520370 4.940260 5.874748 18 C 2.541740 6.310404 8.754518 4.026003 5.293382 19 C 8.184113 11.505264 12.134477 7.885883 9.077402 20 C 3.979965 7.583807 9.424294 4.683525 5.988108 21 C 4.700464 8.667755 10.762970 5.996100 6.959900 22 C 6.075074 9.888243 11.539799 6.874514 7.862359 23 C 6.759603 10.151821 11.112233 6.676460 7.915880 24 C 6.290311 9.249874 9.821256 5.529387 7.076773 25 C 4.973012 7.936111 8.907051 4.400213 6.065589 26 C 5.254814 2.375976 3.627872 2.357672 2.958181 27 C 6.423557 3.626433 2.351183 2.647271 3.572666 28 C 7.602498 4.082148 1.346378 4.033709 4.571768 29 C 7.848463 3.620339 2.355936 4.946550 5.045825 30 C 6.926593 2.346916 3.614131 4.796956 4.628476 31 C 5.593944 1.355652 4.073115 3.684536 3.622252 32 H 7.993304 6.874447 6.524121 4.708073 3.122817 33 H 6.729168 3.345718 4.853820 4.246185 2.133525 34 H 4.077085 4.769216 5.746979 0.978850 3.236708 35 H 2.858964 2.265115 6.244416 3.361210 4.105456 36 H 2.451050 7.214458 10.600104 6.001615 6.793129 37 H 4.426899 8.677698 11.295092 6.499807 7.202967 38 H 6.776661 10.749607 12.580359 7.893295 8.701921 39 H 7.115661 9.692844 9.658102 5.724989 7.417047 40 H 4.911202 7.321504 7.914964 3.567299 5.593127 41 H 6.561668 4.514848 2.592999 2.248544 3.694377 42 H 8.887283 4.508544 2.599758 5.991412 6.008503 43 H 7.368517 2.559789 4.514131 5.766997 5.365259 44 H 4.108695 2.313057 6.128134 3.364916 2.072394 45 H 3.472751 3.844700 6.735617 2.717704 2.046492 46 H 4.221846 4.646604 5.538225 2.604086 5.144199 47 H 3.518550 4.379305 6.626881 3.933269 5.938442 48 H 4.646070 3.475184 4.927565 3.337889 5.216112 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428691 6.389692 0.000000 9 N 9.081756 11.159642 7.616889 0.000000 10 C 1.321598 1.358164 5.709061 9.847567 0.000000 11 C 2.203397 1.322046 5.621583 11.239041 2.086615 12 C 2.430501 3.595007 3.343636 9.958968 3.466766 13 C 3.268429 4.342378 2.936233 9.932565 4.233655 14 C 4.599307 5.839094 2.466973 10.019207 5.691046 15 C 5.704434 6.833321 3.156326 10.327279 6.707232 16 C 4.710488 6.397725 1.304289 8.879951 5.968047 17 C 5.996158 8.001308 2.305012 7.760184 7.316624 18 C 5.206891 7.320637 1.376171 6.856120 6.511104 19 C 8.152279 10.289651 6.471215 1.163350 9.004984 20 C 5.574378 7.804137 2.454857 5.389467 6.796863 21 C 6.461371 8.718352 3.724408 4.831537 7.647355 22 C 7.174240 9.428702 4.867729 3.509043 8.249734 23 C 7.105880 9.309535 5.075062 2.592283 8.080176 24 C 6.307396 8.456583 4.238823 3.509302 7.276017 25 C 5.491265 7.665168 2.858263 4.832204 6.594125 26 C 3.957172 4.230305 4.394356 11.253170 4.541218 27 C 4.285905 4.257647 5.157056 11.402370 4.592332 28 C 5.350011 4.781135 6.511978 12.711327 5.402296 29 C 6.050657 5.253951 7.185977 13.809650 6.094364 30 C 5.822832 5.227397 6.663073 13.695299 6.055135 31 C 4.845983 4.735301 5.331352 12.482857 5.328950 32 H 2.100625 2.150666 6.334749 9.547850 1.081667 33 H 3.230929 2.150416 6.103828 12.181904 3.146738 34 H 3.243115 4.991785 1.871850 8.084174 4.357740 35 H 5.084458 6.085138 3.317763 10.924885 6.118959 36 H 6.860087 8.892982 3.349006 7.722099 8.169906 37 H 6.823492 9.041536 4.066001 5.637485 8.039293 38 H 7.994584 10.235011 5.828119 3.490094 9.041249 39 H 6.580002 8.606354 4.881070 3.490951 7.420908 40 H 5.109786 7.162058 2.511455 5.648263 6.180130 41 H 4.072173 4.329047 4.902322 10.586735 4.387524 42 H 6.987799 5.959477 8.262294 14.807523 6.901787 43 H 6.627949 5.917274 7.425744 14.614049 6.839212 44 H 3.262680 3.967534 4.052628 10.891569 4.125050 45 H 2.527360 4.201095 2.745523 9.134495 3.762622 46 H 5.591147 6.853134 2.959124 9.580185 6.575816 47 H 6.617722 7.836890 3.472847 10.541526 7.685004 48 H 6.028953 6.810025 4.157514 11.270935 6.880138 11 12 13 14 15 11 C 0.000000 12 C 2.515770 0.000000 13 C 3.324623 1.554222 0.000000 14 C 4.741730 2.544915 1.562861 0.000000 15 C 5.811141 3.913760 2.553551 1.532996 0.000000 16 C 5.413854 2.953154 2.505731 1.501884 2.481028 17 C 7.162725 4.732633 4.781301 3.914689 4.691841 18 C 6.619510 4.331704 4.226563 3.661955 4.345264 19 C 10.280833 8.883316 8.850637 8.888963 9.227984 20 C 7.321069 5.299350 5.225550 4.916097 5.463664 21 C 8.295328 6.323308 6.462096 6.129646 6.763730 22 C 9.166616 7.399329 7.522788 7.323874 7.871944 23 C 9.169393 7.597786 7.555066 7.514598 7.902857 24 C 8.298001 6.772617 6.532885 6.569563 6.831066 25 C 7.331714 5.582488 5.284253 5.209775 5.523468 26 C 3.187087 2.502824 1.520208 2.534757 3.001391 27 C 3.557526 3.558762 2.529381 3.631773 3.688131 28 C 4.185422 4.691575 3.804258 4.784195 4.697682 29 C 4.494114 5.048805 4.347020 5.135731 5.138168 30 C 4.200489 4.366724 3.844402 4.425719 4.666246 31 C 3.551854 3.092124 2.557076 3.118734 3.625089 32 H 3.131246 4.454039 5.157534 6.595832 7.552590 33 H 1.080664 2.847595 3.526541 4.801369 5.821349 34 H 4.364771 2.663514 1.921355 2.472137 3.048941 35 H 4.863016 2.745063 2.170144 1.093044 2.158205 36 H 8.081078 5.685929 5.840123 4.953268 5.697658 37 H 8.534794 6.468546 6.753649 6.299214 7.052480 38 H 9.998027 8.253985 8.482702 8.257836 8.857735 39 H 8.554730 7.242260 6.880390 7.045076 7.164529 40 H 6.798254 5.117244 4.578751 4.582196 4.735967 41 H 3.863790 3.802592 2.722958 3.875166 3.838183 42 H 5.318116 6.093951 5.431341 6.189490 6.109503 43 H 4.863854 5.049452 4.694523 5.099558 5.379639 44 H 2.727856 1.090508 2.193505 2.811130 4.225802 45 H 3.309891 1.091115 2.181703 2.753220 4.188195 46 H 5.988432 4.210901 2.772399 2.166508 1.092399 47 H 6.772871 4.711506 3.507575 2.172276 1.092945 48 H 5.768977 4.233586 2.815853 2.172032 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726414 6.610153 5.692775 0.000000 20 C 3.590448 2.535615 1.466760 4.226117 0.000000 21 C 4.716928 3.032162 2.500745 3.716796 1.403202 22 C 5.971899 4.410160 3.771767 2.451249 2.424116 23 C 6.314501 5.205639 4.263852 1.428932 2.797185 24 C 5.532192 4.942877 3.760028 2.451194 2.424733 25 C 4.148585 3.760435 2.481918 3.717146 1.402993 26 C 3.850545 6.217395 5.715597 10.202030 6.705087 27 C 4.868776 7.214292 6.515893 10.419004 7.308428 28 C 6.129093 8.515550 7.875195 11.751054 8.693011 29 C 6.577134 8.977060 8.523961 12.809239 9.494924 30 C 5.864792 8.201906 7.933823 12.641618 9.044844 31 C 4.514013 6.830176 6.574583 11.406405 7.713088 32 H 6.758732 7.926906 7.031339 8.801011 7.105764 33 H 5.676862 7.564036 7.156357 11.193167 8.008740 34 H 2.412583 4.131548 3.108343 7.020820 3.706415 35 H 2.121051 4.272452 4.332268 9.781109 5.694181 36 H 3.491443 1.081058 2.215521 6.611643 2.942263 37 H 4.824475 2.746886 2.727972 4.584403 2.163214 38 H 6.862374 5.077629 4.648240 2.673125 3.409001 39 H 6.175217 5.882381 4.631248 2.673439 3.409764 40 H 3.766964 4.026877 2.681386 4.593311 2.152999 41 H 4.889195 7.110243 6.236237 9.646780 6.839684 42 H 7.644926 10.048579 9.603925 13.824358 10.567538 43 H 6.510092 8.765730 8.639057 13.542075 9.826073 44 H 3.359270 5.080048 4.953176 9.799765 6.063410 45 H 2.559121 3.872548 3.486212 8.044693 4.415629 46 H 2.756283 4.797756 4.168790 8.517899 5.050188 47 H 2.702931 4.532670 4.420977 9.432965 5.596820 48 H 3.435155 5.726841 5.396879 10.189243 6.502772 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411227 1.403059 0.000000 24 C 2.793545 2.431378 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967969 8.999634 8.949172 7.849391 6.649535 27 C 8.626939 9.520537 9.268551 8.057358 6.989111 28 C 10.013237 10.904838 10.627422 9.395441 8.354291 29 C 10.780179 11.772917 11.622207 10.444006 9.319464 30 C 10.267454 11.363556 11.376839 10.291312 9.073646 31 C 8.911892 10.034645 10.110747 9.076584 7.823976 32 H 7.865423 8.297466 8.021037 7.270898 6.783146 33 H 9.012752 9.970617 10.030413 9.139892 8.091203 34 H 5.029797 5.920520 5.767946 4.661181 3.470795 35 H 6.797955 8.064100 8.383657 7.524503 6.151330 36 H 2.940047 4.261538 5.278859 5.290426 4.290533 37 H 1.085433 2.135516 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878755 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144950 1.084695 41 H 8.174244 8.951511 8.567812 7.305559 6.341038 42 H 11.858745 12.839022 12.658807 11.460794 10.359807 43 H 11.003311 12.152292 12.248382 11.207904 9.956668 44 H 7.008972 8.164311 8.484994 7.726786 6.498044 45 H 5.334370 6.431904 6.740066 6.042512 4.861870 46 H 6.414693 7.393624 7.255636 6.089186 4.861863 47 H 6.811108 7.960427 8.092333 7.110059 5.798239 48 H 7.818068 8.910432 8.888888 7.764416 6.488259 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789203 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507264 5.412174 6.187478 6.972781 7.047320 33 H 3.029419 3.508815 3.876261 3.858913 3.416967 34 H 3.192587 3.612349 4.998958 5.878807 5.632095 35 H 2.761868 4.048084 5.009127 5.062326 4.101984 36 H 7.271813 8.289961 9.586954 10.019029 9.199574 37 H 8.272350 9.073369 10.446753 11.099618 10.461934 38 H 9.975249 10.539577 11.924868 12.764227 12.310570 39 H 8.075261 8.096829 9.378982 10.520027 10.510163 40 H 5.840305 6.067391 7.410415 8.422139 8.265144 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383488 2.165421 1.084906 44 H 2.739431 3.977596 4.907965 4.960372 4.030947 45 H 3.453173 4.465094 5.683941 6.108617 5.413810 46 H 3.330034 3.685496 4.786085 5.491238 5.257726 47 H 4.009207 4.748961 5.679616 6.002469 5.433547 48 H 2.665092 3.207631 3.966948 4.283537 3.885937 31 32 33 34 35 31 C 0.000000 32 H 6.363696 0.000000 33 H 2.966031 4.162851 0.000000 34 H 4.428286 4.985638 4.936328 0.000000 35 H 2.822195 7.099959 4.713774 3.478328 0.000000 36 H 7.829353 8.732005 8.488213 5.171440 5.219359 37 H 9.082481 8.325778 9.186833 5.558674 6.815438 38 H 10.966868 9.046356 10.806813 6.942777 8.936763 39 H 9.374295 7.324031 9.421199 4.961542 8.060671 40 H 7.073783 6.435858 7.515864 2.703062 5.604246 41 H 3.371248 5.057568 4.094096 3.176229 4.531430 42 H 3.392062 7.729870 4.620962 6.934222 6.071512 43 H 2.137773 7.851763 3.940315 6.552803 4.572823 44 H 2.797359 5.163325 2.684240 3.641853 2.564907 45 H 4.096419 4.613601 3.793021 2.552825 3.055644 46 H 4.260105 7.310221 6.158676 2.615570 3.063796 47 H 4.433334 8.529888 6.745870 3.862378 2.517328 48 H 3.079620 7.764982 5.621540 3.717256 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324857 0.000000 38 H 4.726966 2.462525 0.000000 39 H 6.304203 4.963924 4.307898 0.000000 40 H 4.757353 4.302272 4.962781 2.477742 0.000000 41 H 8.185447 8.731982 9.991565 7.243216 5.377455 42 H 11.087162 12.184141 13.834814 11.494582 9.442856 43 H 9.714937 11.114589 13.068603 11.478528 9.188246 44 H 5.965956 7.011559 8.965266 8.253420 6.074703 45 H 4.771304 5.428299 7.243952 6.627401 4.575239 46 H 5.813994 6.860851 8.424721 6.308638 3.967727 47 H 5.432696 7.011850 8.900476 7.515341 5.116989 48 H 6.732081 8.111635 9.907422 8.018030 5.634594 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523287 0.000000 44 H 4.465625 5.956987 4.509843 0.000000 45 H 4.539652 7.164244 6.067674 1.773165 0.000000 46 H 3.523846 6.455152 6.092756 4.758789 4.400553 47 H 4.916984 6.925715 6.014405 4.911371 4.844930 48 H 3.563092 5.188421 4.586177 4.420195 4.745674 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327059 0.0737500 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8660768611 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8116703717 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= 0.000022 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 229. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 3441 3366. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 229. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2391 71. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000211 -0.000002992 -0.000001915 2 9 -0.000000574 -0.000001580 -0.000000840 3 9 0.000001990 0.000002646 0.000001371 4 8 0.000000602 0.000000665 0.000000579 5 7 -0.000001975 0.000000404 0.000000945 6 7 -0.000002511 0.000001611 0.000001345 7 7 -0.000002751 0.000002282 0.000002138 8 7 0.000000588 -0.000000891 -0.000000642 9 7 0.000000176 0.000001963 0.000001283 10 6 -0.000002659 0.000002268 0.000001665 11 6 -0.000002245 0.000001127 0.000001005 12 6 -0.000001412 -0.000000205 0.000000100 13 6 0.000000082 -0.000000246 -0.000000064 14 6 0.000000765 -0.000001294 -0.000000993 15 6 0.000002310 -0.000001272 -0.000001256 16 6 0.000000381 -0.000001510 -0.000001044 17 6 -0.000000295 -0.000002588 -0.000001456 18 6 -0.000000059 -0.000001363 -0.000001002 19 6 0.000000038 0.000001399 0.000000827 20 6 0.000000026 -0.000000688 -0.000000488 21 6 -0.000000678 -0.000001103 -0.000000425 22 6 -0.000000859 -0.000000293 -0.000000080 23 6 0.000000218 0.000000657 0.000000375 24 6 0.000000844 0.000001089 0.000000530 25 6 0.000000786 0.000000440 0.000000117 26 6 0.000000495 0.000000180 -0.000000022 27 6 0.000001068 0.000001279 0.000000646 28 6 0.000001716 0.000001542 0.000000554 29 6 0.000001034 0.000000860 0.000000423 30 6 0.000000372 -0.000000193 -0.000000224 31 6 0.000000324 -0.000000588 -0.000000430 32 1 -0.000003052 0.000003035 0.000002493 33 1 -0.000002341 0.000000682 0.000000795 34 1 0.000000476 0.000000581 0.000000035 35 1 0.000000376 -0.000001983 -0.000001321 36 1 -0.000000751 -0.000003129 -0.000001906 37 1 -0.000001293 -0.000001906 -0.000000972 38 1 -0.000001240 -0.000000690 -0.000000208 39 1 0.000001383 0.000001944 0.000000969 40 1 0.000001341 0.000000700 0.000000230 41 1 0.000001467 0.000001844 0.000000903 42 1 0.000001381 0.000001144 0.000000453 43 1 0.000000180 -0.000000818 -0.000000553 44 1 -0.000001815 -0.000001019 -0.000000273 45 1 -0.000001715 -0.000000707 -0.000000143 46 1 0.000002694 -0.000000424 -0.000000757 47 1 0.000002734 -0.000001898 -0.000001701 48 1 0.000002589 -0.000000960 -0.000001065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003129 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 0.000000235 RMS 0.000000053 Search for a local minimum. Step number 254 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 254 DE= 8.19D-12 DEPred=-1.43D-11 R=-5.74D-01 Trust test=-5.74D-01 RLast= 8.95D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 254 253 252 251 250 249 248 247 246 245 RFO step: Lambda=-3.91733349D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.39759562D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002423 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 -0.00000 0.00000 -0.00000 -0.00000 3.27922 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R4 2.54429 -0.00000 0.00000 -0.00000 -0.00000 2.54428 R5 2.65515 -0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.84976 -0.00000 0.00000 -0.00000 -0.00000 1.84976 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54119 0.00000 0.00000 0.00000 0.00000 2.54119 R9 2.72580 -0.00000 0.00000 -0.00000 -0.00000 2.72580 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49830 0.00000 0.00000 0.00000 0.00000 2.49830 R13 2.46475 0.00000 0.00000 0.00000 0.00000 2.46475 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 -0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06555 -0.00000 0.00000 0.00000 0.00000 2.06555 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70029 -0.00000 0.00000 -0.00000 -0.00000 2.70029 R33 2.65167 0.00000 0.00000 0.00000 0.00000 2.65167 R34 2.65127 0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65140 0.00000 0.00000 0.00000 0.00000 2.65140 R38 2.05055 0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64971 0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 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 1.56443 -0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85047 -0.00000 0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.03241 D103 0.00100 -0.00000 0.00000 0.00000 0.00000 0.00100 D104 3.13693 0.00000 0.00000 0.00000 0.00000 3.13693 D105 -0.02773 0.00000 0.00000 0.00000 0.00000 -0.02773 D106 3.10240 0.00000 0.00000 0.00000 0.00000 3.10241 D107 -3.13141 0.00000 0.00000 -0.00000 -0.00000 -3.13141 D108 -0.00128 0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.13922 0.00000 0.00000 0.00000 0.00000 3.13922 D110 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D111 0.00334 0.00000 0.00000 0.00000 0.00000 0.00334 D112 -3.13584 -0.00000 0.00000 -0.00000 -0.00000 -3.13584 D113 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D114 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D115 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 D116 3.14016 0.00000 0.00000 -0.00000 -0.00000 3.14016 D117 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D120 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D121 3.13079 0.00000 0.00000 0.00000 0.00000 3.13079 D122 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D123 -0.00976 0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.383983D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995441 7.984301 6.706313 2 9 0 -2.014304 10.796742 2.824212 3 9 0 2.463721 9.476346 0.054264 4 8 0 1.049214 8.394200 4.507365 5 7 0 1.083040 11.160032 5.095515 6 7 0 2.108686 10.875574 5.924569 7 7 0 2.700881 12.490029 4.453941 8 7 0 -0.529430 7.361503 6.476603 9 7 0 3.814989 4.264237 11.912594 10 6 0 3.051103 11.699980 5.501689 11 6 0 1.454089 12.114982 4.224472 12 6 0 -0.144469 10.404112 5.144604 13 6 0 -0.084091 9.167665 4.204839 14 6 0 -1.387654 8.322022 4.372603 15 6 0 -1.376628 7.099757 3.447387 16 6 0 -1.519682 7.874242 5.800089 17 6 0 -2.201414 7.296720 8.061958 18 6 0 -0.888167 7.035723 7.764633 19 6 0 3.016089 4.736459 11.211060 20 6 0 0.111764 6.450627 8.664181 21 6 0 -0.089864 6.417288 10.052422 22 6 0 0.857262 5.852834 10.892009 23 6 0 2.034531 5.316024 10.349379 24 6 0 2.251863 5.351054 8.964600 25 6 0 1.295158 5.914816 8.134203 26 6 0 0.062854 9.644522 2.768856 27 6 0 1.203641 9.323506 2.033380 28 6 0 1.350559 9.800486 0.738760 29 6 0 0.394166 10.599680 0.128421 30 6 0 -0.749352 10.926287 0.851617 31 6 0 -0.894020 10.448223 2.145028 32 1 0 4.024359 11.736124 5.972295 33 1 0 0.792820 12.501724 3.462247 34 1 0 0.850014 7.941970 5.352324 35 1 0 -2.242499 8.956747 4.125403 36 1 0 -2.739547 7.104413 8.979627 37 1 0 -0.985692 6.851837 10.484653 38 1 0 0.697473 5.832384 11.965092 39 1 0 3.163835 4.934678 8.549075 40 1 0 1.454577 5.937079 7.061519 41 1 0 1.972600 8.706125 2.481032 42 1 0 0.543373 10.955650 -0.885236 43 1 0 -1.529830 11.547839 0.425533 44 1 0 -0.974922 11.057098 4.874116 45 1 0 -0.276432 10.078955 6.177750 46 1 0 -0.498372 6.482906 3.651088 47 1 0 -2.273730 6.494761 3.601390 48 1 0 -1.346476 7.412751 2.400484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893175 0.000000 3 F 8.733751 5.428514 0.000000 4 O 4.621972 4.241504 4.796038 0.000000 5 N 5.414236 3.858022 5.491383 2.827878 0.000000 6 N 5.917998 5.159213 6.045193 3.047649 1.349147 7 N 7.604134 5.268416 5.338135 4.416636 2.190415 8 N 2.553793 5.229310 7.394454 2.726990 4.351585 9 N 9.344848 12.619547 13.023516 8.918717 10.074130 10 C 7.198478 5.800265 5.913036 3.990541 2.080815 11 C 6.558992 3.965884 5.037101 3.753421 1.344738 12 C 4.052465 3.005771 5.794390 2.422953 1.442429 13 C 4.016676 2.878497 4.879949 1.405044 2.474879 14 C 2.853986 2.985707 5.900306 2.441658 3.831610 15 C 3.744806 3.802982 5.648870 2.946837 5.025150 16 C 1.735287 4.200179 7.172778 2.922451 4.250530 17 C 1.714940 6.302312 9.520368 4.940261 5.874743 18 C 2.541740 6.310404 8.754517 4.026003 5.293371 19 C 8.184113 11.505264 12.134485 7.885886 9.077382 20 C 3.979966 7.583806 9.424296 4.683525 5.988093 21 C 4.700463 8.667762 10.762982 5.996110 6.959903 22 C 6.075073 9.888248 11.539812 6.874523 7.862358 23 C 6.759603 10.151820 11.112239 6.676461 7.915860 24 C 6.290313 9.249867 9.821252 5.529380 7.076735 25 C 4.973014 7.936103 8.907045 4.400203 6.065551 26 C 5.254814 2.375976 3.627872 2.357673 2.958191 27 C 6.423555 3.626432 2.351183 2.647273 3.572680 28 C 7.602495 4.082149 1.346378 4.033712 4.571788 29 C 7.848459 3.620339 2.355936 4.946552 5.045846 30 C 6.926591 2.346917 3.614131 4.796957 4.628496 31 C 5.593944 1.355652 4.073115 3.684536 3.622266 32 H 7.993282 6.874468 6.524206 4.708074 3.122816 33 H 6.729190 3.345743 4.853779 4.246147 2.133525 34 H 4.077083 4.769213 5.746981 0.978850 3.236692 35 H 2.858963 2.265116 6.244410 3.361210 4.105459 36 H 2.451049 7.214458 10.600102 6.001616 6.793125 37 H 4.426897 8.677711 11.295110 6.499823 7.202986 38 H 6.776659 10.749617 12.580377 7.893308 8.701930 39 H 7.115663 9.692832 9.658091 5.724975 7.416996 40 H 4.911206 7.321490 7.914947 3.567276 5.593071 41 H 6.561666 4.514848 2.592999 2.248547 3.694387 42 H 8.887280 4.508544 2.599758 5.991414 6.008527 43 H 7.368516 2.559790 4.514131 5.766998 5.365279 44 H 4.108713 2.313051 6.128133 3.364916 2.072396 45 H 3.472746 3.844689 6.735625 2.717705 2.046491 46 H 4.221842 4.646607 5.538214 2.604089 5.144195 47 H 3.518542 4.379309 6.626869 3.933270 5.938440 48 H 4.646065 3.475189 4.927552 3.337892 5.216116 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428667 6.389667 0.000000 9 N 9.081723 11.159588 7.616890 0.000000 10 C 1.321598 1.358164 5.709033 9.847512 0.000000 11 C 2.203397 1.322046 5.621566 11.239006 2.086615 12 C 2.430500 3.595007 3.343634 9.958969 3.466765 13 C 3.268440 4.342375 2.936232 9.932568 4.233661 14 C 4.599306 5.839093 2.466974 10.019210 5.691045 15 C 5.704441 6.833320 3.156328 10.327284 6.707236 16 C 4.710472 6.397715 1.304290 8.879952 5.968030 17 C 5.996132 8.001296 2.305012 7.760184 7.316598 18 C 5.206863 7.320614 1.376171 6.856121 6.511072 19 C 8.152245 10.289599 6.471216 1.163350 9.004930 20 C 5.574346 7.804103 2.454857 5.389467 6.796821 21 C 6.461355 8.718338 3.724411 4.831536 7.647331 22 C 7.174220 9.428680 4.867731 3.509043 8.249703 23 C 7.105845 9.309487 5.075063 2.592283 8.080124 24 C 6.307345 8.456513 4.238822 3.509303 7.275946 25 C 5.491214 7.665103 2.858261 4.832204 6.594057 26 C 3.957201 4.230320 4.394356 11.253174 4.541246 27 C 4.285950 4.257665 5.157055 11.402377 4.592375 28 C 5.350064 4.781169 6.511976 12.711335 5.402353 29 C 6.050705 5.253996 7.185975 13.809656 6.094422 30 C 5.822869 5.227441 6.663072 13.695303 6.055183 31 C 4.846009 4.735331 5.331352 12.482860 5.328983 32 H 2.100625 2.150666 6.334716 9.547779 1.081667 33 H 3.230928 2.150416 6.103816 12.181874 3.146738 34 H 3.243108 4.991757 1.871847 8.084178 4.357722 35 H 5.084458 6.085148 3.317764 10.924887 6.118964 36 H 6.860059 8.892972 3.349007 7.722100 8.169879 37 H 6.823490 9.041544 4.066006 5.637484 8.039288 38 H 7.994573 10.235002 5.828122 3.490093 9.041229 39 H 6.579941 8.606264 4.881068 3.490952 7.420821 40 H 5.109721 7.161975 2.511451 5.648263 6.180047 41 H 4.072220 4.329052 4.902320 10.586743 4.387562 42 H 6.987851 5.959527 8.262292 14.807529 6.901851 43 H 6.627982 5.917323 7.425744 14.614052 6.839259 44 H 3.262675 3.967539 4.052635 10.891574 4.125049 45 H 2.527349 4.201093 2.745518 9.134501 3.762615 46 H 5.591154 6.853125 2.959127 9.580191 6.575816 47 H 6.617723 7.836889 3.472848 10.541529 7.685004 48 H 6.028969 6.810032 4.157516 11.270940 6.880153 11 12 13 14 15 11 C 0.000000 12 C 2.515771 0.000000 13 C 3.324615 1.554222 0.000000 14 C 4.741729 2.544915 1.562860 0.000000 15 C 5.811136 3.913761 2.553552 1.532997 0.000000 16 C 5.413849 2.953154 2.505731 1.501884 2.481028 17 C 7.162726 4.732639 4.781303 3.914689 4.691837 18 C 6.619499 4.331707 4.226564 3.661955 4.345263 19 C 10.280800 8.883316 8.850640 8.888965 9.227988 20 C 7.321050 5.299352 5.225551 4.916097 5.463664 21 C 8.295330 6.323324 6.462107 6.129650 6.763728 22 C 9.166610 7.399342 7.522798 7.323878 7.871943 23 C 9.169363 7.597787 7.555068 7.514600 7.902860 24 C 8.297949 6.772604 6.532880 6.569563 6.831072 25 C 7.331665 5.582473 5.284246 5.209774 5.523475 26 C 3.187088 2.502826 1.520208 2.534755 3.001390 27 C 3.557520 3.558767 2.529382 3.631769 3.688124 28 C 4.185427 4.691581 3.804259 4.784191 4.697674 29 C 4.494131 5.048808 4.347020 5.135727 5.138162 30 C 4.200513 4.366725 3.844402 4.425717 4.666243 31 C 3.551871 3.092123 2.557076 3.118733 3.625089 32 H 3.131246 4.454038 5.157542 6.595831 7.552597 33 H 1.080664 2.847597 3.526523 4.801367 5.821338 34 H 4.364743 2.663510 1.921354 2.472135 3.048942 35 H 4.863027 2.745063 2.170143 1.093044 2.158205 36 H 8.081082 5.685935 5.840125 4.953267 5.697653 37 H 8.534817 6.468574 6.753666 6.299220 7.052476 38 H 9.998034 8.254006 8.482715 8.257840 8.857733 39 H 8.554659 7.242239 6.880378 7.045074 7.164538 40 H 6.798184 5.117215 4.578733 4.582193 4.735978 41 H 3.863773 3.802598 2.722959 3.875162 3.838175 42 H 5.318136 6.093955 5.431341 6.189486 6.109495 43 H 4.863884 5.049452 4.694523 5.099557 5.379638 44 H 2.727866 1.090508 2.193506 2.811139 4.225810 45 H 3.309894 1.091115 2.181702 2.753213 4.188190 46 H 5.988418 4.210903 2.772400 2.166508 1.092399 47 H 6.772869 4.711506 3.507575 2.172276 1.092945 48 H 5.768975 4.233587 2.815855 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726416 6.610153 5.692775 0.000000 20 C 3.590448 2.535615 1.466761 4.226117 0.000000 21 C 4.716929 3.032160 2.500745 3.716796 1.403202 22 C 5.971900 4.410158 3.771767 2.451249 2.424116 23 C 6.314502 5.205639 4.263852 1.428932 2.797185 24 C 5.532192 4.942879 3.760028 2.451194 2.424734 25 C 4.148585 3.760438 2.481919 3.717147 1.402993 26 C 3.850544 6.217396 5.715598 10.202033 6.705089 27 C 4.868773 7.214292 6.515893 10.419010 7.308430 28 C 6.129091 8.515550 7.875195 11.751060 8.693013 29 C 6.577131 8.977059 8.523960 12.809244 9.494925 30 C 5.864791 8.201906 7.933823 12.641621 9.044845 31 C 4.514012 6.830176 6.574584 11.406408 7.713089 32 H 6.758711 7.926869 7.031298 8.800942 7.105711 33 H 5.676862 7.564050 7.156354 11.193139 8.008729 34 H 2.412579 4.131547 3.108342 7.020824 3.706416 35 H 2.121051 4.272452 4.332268 9.781110 5.694182 36 H 3.491442 1.081058 2.215522 6.611645 2.942264 37 H 4.824479 2.746881 2.727973 4.584402 2.163215 38 H 6.862376 5.077625 4.648240 2.673125 3.409001 39 H 6.175216 5.882383 4.631249 2.673440 3.409764 40 H 3.766963 4.026881 2.681387 4.593311 2.152999 41 H 4.889192 7.110242 6.236238 9.646787 6.839687 42 H 7.644923 10.048577 9.603924 13.824364 10.567539 43 H 6.510091 8.765730 8.639057 13.542078 9.826074 44 H 3.359280 5.080065 4.953188 9.799771 6.063420 45 H 2.559113 3.872548 3.486213 8.044698 4.415632 46 H 2.756284 4.797752 4.168789 8.517904 5.050190 47 H 2.702931 4.532663 4.420975 9.432968 5.596819 48 H 3.435156 5.726838 5.396878 10.189247 6.502773 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411228 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967979 8.999644 8.949174 7.849386 6.649528 27 C 8.626951 9.520548 9.268555 8.057353 6.989104 28 C 10.013248 10.904850 10.627427 9.395437 8.354285 29 C 10.780189 11.772928 11.622211 10.444001 9.319457 30 C 10.267464 11.363565 11.376842 10.291307 9.073639 31 C 8.911901 10.034653 10.110749 9.076578 7.823969 32 H 7.865385 8.297421 8.020970 7.270815 6.783068 33 H 9.012763 9.970619 10.030389 9.139845 8.091160 34 H 5.029806 5.920528 5.767948 4.661176 3.470786 35 H 6.797959 8.064103 8.383658 7.524502 6.151328 36 H 2.940043 4.261536 5.278861 5.290431 4.290539 37 H 1.085433 2.135515 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144949 1.084694 41 H 8.174257 8.951524 8.567817 7.305555 6.341031 42 H 11.858755 12.839032 12.658811 11.460789 10.359800 43 H 11.003320 12.152301 12.248384 11.207899 9.956661 44 H 7.008995 8.164331 8.485001 7.726780 6.498038 45 H 5.334388 6.431920 6.740070 6.042504 4.861857 46 H 6.414691 7.393624 7.255640 6.089194 4.861872 47 H 6.811100 7.960421 8.092335 7.110068 5.798249 48 H 7.818067 8.910432 8.888892 7.764422 6.488264 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507299 5.412229 6.187551 6.972852 7.047376 33 H 3.029397 3.508775 3.876227 3.858898 3.416971 34 H 3.192587 3.612351 4.998959 5.878808 5.632094 35 H 2.761866 4.048080 5.009123 5.062321 4.101981 36 H 7.271814 8.289961 9.586953 10.019027 9.199573 37 H 8.272368 9.073386 10.446771 11.099634 10.461950 38 H 9.975264 10.539593 11.924885 12.764242 12.310584 39 H 8.075249 8.096817 9.378971 10.520016 10.510152 40 H 5.840289 6.067374 7.410399 8.422123 8.265130 41 H 2.147221 1.082981 2.149436 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383489 2.165420 1.084906 44 H 2.739429 3.977595 4.907963 4.960369 4.030942 45 H 3.453173 4.465100 5.683947 6.108620 5.413808 46 H 3.330033 3.685489 4.786077 5.491232 5.257724 47 H 4.009206 4.748954 5.679607 6.002461 5.433544 48 H 2.665091 3.207623 3.966938 4.283529 3.885934 31 32 33 34 35 31 C 0.000000 32 H 6.363734 0.000000 33 H 2.966034 4.162851 0.000000 34 H 4.428285 4.985622 4.936296 0.000000 35 H 2.822194 7.099962 4.713788 3.478325 0.000000 36 H 7.829354 8.731966 8.488232 5.171439 5.219357 37 H 9.082497 8.325759 9.186867 5.558688 6.815444 38 H 10.966881 9.046321 10.806829 6.942789 8.936767 39 H 9.374284 7.323931 9.421132 4.961532 8.060668 40 H 7.073769 6.435768 7.515799 2.703041 5.604243 41 H 3.371248 5.057620 4.094048 3.176231 4.531426 42 H 3.392061 7.729950 4.620949 6.934223 6.071507 43 H 2.137773 7.851817 3.940334 6.552802 4.572821 44 H 2.797355 5.163321 2.684257 3.641854 2.564916 45 H 4.096415 4.613591 3.793029 2.552825 3.055634 46 H 4.260105 7.310225 6.158653 2.615572 3.063796 47 H 4.433334 8.529889 6.745865 3.862378 2.517328 48 H 3.079622 7.765002 5.621528 3.717257 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324845 0.000000 38 H 4.726961 2.462525 0.000000 39 H 6.304209 4.963924 4.307898 0.000000 40 H 4.757361 4.302272 4.962781 2.477741 0.000000 41 H 8.185447 8.732000 9.991582 7.243204 5.377436 42 H 11.087160 12.184158 13.834830 11.494571 9.442841 43 H 9.714936 11.114604 13.068616 11.478517 9.188233 44 H 5.965974 7.011595 8.965293 8.253404 6.074684 45 H 4.771306 5.428330 7.243976 6.627384 4.575213 46 H 5.813989 6.860846 8.424719 6.308649 3.967741 47 H 5.432687 7.011837 8.900466 7.515356 5.117008 48 H 6.732076 8.111633 9.907422 8.018038 5.634603 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465625 5.956983 4.509838 0.000000 45 H 4.539661 7.164247 6.067671 1.773165 0.000000 46 H 3.523838 6.455145 6.092755 4.758795 4.400551 47 H 4.916976 6.925707 6.014404 4.911380 4.844923 48 H 3.563084 5.188412 4.586176 4.420201 4.745670 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327057 0.0737501 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8659719354 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8115654917 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= -0.000022 -0.000003 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 766. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2404. Iteration 1 A^-1*A deviation from orthogonality is 3.29D-15 for 2789 2670. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000221 -0.000003041 -0.000001851 2 9 -0.000000447 -0.000001601 -0.000001014 3 9 0.000002231 0.000002612 0.000001223 4 8 0.000000642 0.000000846 0.000000141 5 7 -0.000002106 0.000000973 0.000000672 6 7 -0.000001989 0.000001259 0.000001283 7 7 -0.000002895 0.000002051 0.000001635 8 7 0.000000288 -0.000000888 -0.000000643 9 7 0.000000078 0.000001984 0.000001184 10 6 -0.000002776 0.000002327 0.000002230 11 6 -0.000002510 0.000001141 0.000001289 12 6 -0.000001437 -0.000000505 -0.000000037 13 6 0.000000184 -0.000000082 -0.000000188 14 6 0.000000749 -0.000001303 -0.000000929 15 6 0.000002284 -0.000001021 -0.000001026 16 6 0.000000354 -0.000001738 -0.000001158 17 6 -0.000000435 -0.000002508 -0.000001655 18 6 0.000000093 -0.000001410 -0.000000778 19 6 0.000000179 0.000001402 0.000000922 20 6 0.000000030 -0.000000666 -0.000000382 21 6 -0.000000711 -0.000001013 -0.000000673 22 6 -0.000000484 -0.000000470 -0.000000165 23 6 -0.000000059 0.000000743 0.000000487 24 6 0.000000755 0.000001100 0.000000574 25 6 0.000000751 0.000000378 0.000000127 26 6 0.000000522 0.000000173 0.000000076 27 6 0.000001273 0.000001237 0.000000542 28 6 0.000001227 0.000001617 0.000000926 29 6 0.000001202 0.000000861 0.000000276 30 6 0.000000529 -0.000000245 -0.000000218 31 6 0.000000004 -0.000000488 -0.000000319 32 1 -0.000002955 0.000003072 0.000002472 33 1 -0.000002253 0.000000702 0.000000907 34 1 0.000000626 0.000000328 0.000000342 35 1 0.000000332 -0.000001990 -0.000001331 36 1 -0.000000644 -0.000003158 -0.000001849 37 1 -0.000001301 -0.000001862 -0.000000963 38 1 -0.000001224 -0.000000672 -0.000000217 39 1 0.000001371 0.000001920 0.000000999 40 1 0.000001319 0.000000715 0.000000195 41 1 0.000001446 0.000001840 0.000000925 42 1 0.000001350 0.000001139 0.000000513 43 1 0.000000130 -0.000000816 -0.000000543 44 1 -0.000001847 -0.000001027 -0.000000368 45 1 -0.000001700 -0.000000547 -0.000000045 46 1 0.000002725 -0.000000440 -0.000000764 47 1 0.000002719 -0.000001964 -0.000001735 48 1 0.000002603 -0.000000963 -0.000001090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003158 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 0.000000227 RMS 0.000000054 Search for a local minimum. Step number 255 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 255 DE= -4.23D-11 DEPred=-1.38D-11 R= 3.06D+00 Trust test= 3.06D+00 RLast= 8.82D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 255 254 253 252 251 250 249 248 247 246 RFO step: Lambda=-3.90729851D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.39759521D-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 3.27922 0.00000 0.00000 0.00000 0.00000 3.27922 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R4 2.54428 0.00000 0.00000 0.00000 0.00000 2.54429 R5 2.65515 0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.84976 0.00000 0.00000 0.00000 0.00000 1.84976 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54119 -0.00000 0.00000 -0.00000 -0.00000 2.54119 R9 2.72580 0.00000 0.00000 0.00000 0.00000 2.72580 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49830 -0.00000 0.00000 -0.00000 -0.00000 2.49830 R13 2.46475 -0.00000 0.00000 -0.00000 -0.00000 2.46475 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06555 0.00000 0.00000 -0.00000 -0.00000 2.06555 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70029 0.00000 0.00000 0.00000 0.00000 2.70029 R33 2.65167 -0.00000 0.00000 -0.00000 -0.00000 2.65167 R34 2.65127 -0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65140 -0.00000 0.00000 -0.00000 -0.00000 2.65140 R38 2.05055 -0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64971 -0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 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 1.56443 0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85047 0.00000 0.00000 0.00000 0.00000 1.85047 A3 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11243 0.00000 0.00000 0.00000 0.00000 2.11244 A5 2.25108 -0.00000 0.00000 -0.00000 -0.00000 2.25108 A6 1.78642 -0.00000 0.00000 -0.00000 -0.00000 1.78642 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96125 0.00000 0.00000 0.00000 0.00000 1.96125 A9 2.01067 -0.00000 0.00000 0.00000 0.00000 2.01067 A10 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15103 -0.00000 0.00000 -0.00000 -0.00000 2.15103 A12 1.92756 0.00000 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 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90267 -0.00000 0.00000 -0.00000 -0.00000 1.90267 A17 1.86640 -0.00000 0.00000 0.00000 0.00000 1.86640 A18 1.93475 -0.00000 0.00000 -0.00000 -0.00000 1.93474 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89779 -0.00000 0.00000 -0.00000 -0.00000 1.89779 A21 1.91674 0.00000 0.00000 0.00000 0.00000 1.91674 A22 1.93029 0.00000 0.00000 -0.00000 -0.00000 1.93029 A23 1.87349 -0.00000 0.00000 -0.00000 -0.00000 1.87349 A24 1.91044 -0.00000 0.00000 -0.00000 -0.00000 1.91044 A25 1.90219 0.00000 0.00000 -0.00000 -0.00000 1.90219 A26 1.93023 0.00000 0.00000 0.00000 0.00000 1.93024 A27 1.93973 -0.00000 0.00000 -0.00000 -0.00000 1.93973 A28 1.91418 0.00000 0.00000 0.00000 0.00000 1.91418 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91405 -0.00000 0.00000 0.00000 0.00000 1.91405 A31 1.90935 0.00000 0.00000 -0.00000 -0.00000 1.90935 A32 1.89582 -0.00000 0.00000 0.00000 0.00000 1.89582 A33 1.92139 -0.00000 0.00000 0.00000 0.00000 1.92139 A34 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A35 1.92829 -0.00000 0.00000 0.00000 0.00000 1.92829 A36 1.89764 -0.00000 0.00000 -0.00000 -0.00000 1.89764 A37 1.89452 -0.00000 0.00000 -0.00000 -0.00000 1.89452 A38 1.89240 -0.00000 0.00000 -0.00000 -0.00000 1.89240 A39 1.98203 -0.00000 0.00000 -0.00000 -0.00000 1.98203 A40 2.15581 -0.00000 0.00000 0.00000 0.00000 2.15582 A41 2.14534 0.00000 0.00000 -0.00000 -0.00000 2.14534 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10815 0.00000 0.00000 0.00000 0.00000 2.10815 A44 2.24822 -0.00000 0.00000 -0.00000 -0.00000 2.24822 A45 1.99045 -0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08372 0.00000 0.00000 -0.00000 -0.00000 2.08372 A47 2.20894 0.00000 0.00000 0.00000 0.00000 2.20895 A48 2.11562 0.00000 0.00000 0.00000 0.00000 2.11562 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07813 0.00000 0.00000 0.00000 0.00000 2.07813 A51 2.10696 -0.00000 0.00000 -0.00000 -0.00000 2.10696 A52 2.09791 -0.00000 0.00000 -0.00000 -0.00000 2.09791 A53 2.07814 0.00000 0.00000 0.00000 0.00000 2.07814 A54 2.08860 0.00000 0.00000 -0.00000 -0.00000 2.08860 A55 2.10152 -0.00000 0.00000 -0.00000 -0.00000 2.10152 A56 2.09302 -0.00000 0.00000 0.00000 0.00000 2.09302 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09348 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.11950 A78 2.08233 0.00000 0.00000 0.00000 0.00000 2.08233 A79 2.11929 -0.00000 0.00000 0.00000 0.00000 2.11930 A80 2.08156 -0.00000 0.00000 -0.00000 -0.00000 2.08156 A81 2.08326 0.00000 0.00000 0.00000 0.00000 2.08326 A82 2.05437 -0.00000 0.00000 -0.00000 -0.00000 2.05437 A83 2.14550 -0.00000 0.00000 -0.00000 -0.00000 2.14550 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14206 0.00000 0.00000 0.00000 0.00000 3.14206 D1 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D2 3.14059 0.00000 0.00000 0.00000 0.00000 3.14060 D3 0.00746 -0.00000 0.00000 -0.00000 -0.00000 0.00746 D4 -3.10984 -0.00000 0.00000 0.00000 0.00000 -3.10984 D5 1.28385 -0.00000 0.00000 0.00000 0.00000 1.28385 D6 -0.82652 0.00000 0.00000 -0.00000 -0.00000 -0.82652 D7 -2.93370 -0.00000 0.00000 -0.00000 -0.00000 -2.93370 D8 0.00848 0.00000 0.00000 0.00000 0.00000 0.00848 D9 3.06138 0.00000 0.00000 -0.00000 -0.00000 3.06138 D10 -0.01004 0.00000 0.00000 0.00000 0.00000 -0.01004 D11 3.13976 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0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.350079D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995441 7.984302 6.706316 2 9 0 -2.014302 10.796733 2.824209 3 9 0 2.463745 9.476363 0.054285 4 8 0 1.049216 8.394194 4.507369 5 7 0 1.083032 11.160040 5.095507 6 7 0 2.108702 10.875576 5.924531 7 7 0 2.700846 12.490061 4.453915 8 7 0 -0.529432 7.361494 6.476604 9 7 0 3.814983 4.264221 11.912592 10 6 0 3.051101 11.699998 5.501642 11 6 0 1.454051 12.115008 4.224472 12 6 0 -0.144468 10.404107 5.144609 13 6 0 -0.084089 9.167660 4.204844 14 6 0 -1.387652 8.322017 4.372606 15 6 0 -1.376624 7.099754 3.447388 16 6 0 -1.519683 7.874236 5.800091 17 6 0 -2.201415 7.296722 8.061962 18 6 0 -0.888169 7.035720 7.764636 19 6 0 3.016084 4.736446 11.211059 20 6 0 0.111761 6.450622 8.664184 21 6 0 -0.089854 6.417308 10.052426 22 6 0 0.857271 5.852851 10.892013 23 6 0 2.034525 5.316014 10.349379 24 6 0 2.251844 5.351019 8.964598 25 6 0 1.295141 5.914784 8.134202 26 6 0 0.062860 9.644520 2.768862 27 6 0 1.203653 9.323511 2.033392 28 6 0 1.350576 9.800496 0.738775 29 6 0 0.394185 10.599687 0.128432 30 6 0 -0.749340 10.926287 0.851622 31 6 0 -0.894014 10.448220 2.145031 32 1 0 4.024368 11.736143 5.972224 33 1 0 0.792760 12.501757 3.462269 34 1 0 0.850017 7.941962 5.352327 35 1 0 -2.242497 8.956742 4.125404 36 1 0 -2.739546 7.104417 8.979633 37 1 0 -0.985671 6.851879 10.484659 38 1 0 0.697492 5.832421 11.965098 39 1 0 3.163807 4.934621 8.549071 40 1 0 1.454549 5.937029 7.061515 41 1 0 1.972611 8.706132 2.481047 42 1 0 0.543396 10.955662 -0.885223 43 1 0 -1.529818 11.547838 0.425536 44 1 0 -0.974930 11.057085 4.874126 45 1 0 -0.276421 10.078951 6.177756 46 1 0 -0.498368 6.482902 3.651090 47 1 0 -2.273726 6.494757 3.601388 48 1 0 -1.346469 7.412748 2.400485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893175 0.000000 3 F 8.733755 5.428514 0.000000 4 O 4.621972 4.241505 4.796034 0.000000 5 N 5.414237 3.858013 5.491363 2.827889 0.000000 6 N 5.918017 5.159203 6.045134 3.047641 1.349147 7 N 7.604134 5.268389 5.338102 4.416657 2.190415 8 N 2.553793 5.229311 7.394455 2.726992 4.351600 9 N 9.344848 12.619547 13.023506 8.918714 10.074151 10 C 7.198493 5.800245 5.912972 3.990547 2.080816 11 C 6.558983 3.965862 5.037101 3.753449 1.344738 12 C 4.052460 3.005776 5.794384 2.422954 1.442429 13 C 4.016675 2.878499 4.879948 1.405044 2.474880 14 C 2.853987 2.985706 5.900311 2.441659 3.831611 15 C 3.744811 3.802978 5.648881 2.946835 5.025150 16 C 1.735287 4.200180 7.172782 2.922452 4.250538 17 C 1.714940 6.302312 9.520370 4.940261 5.874749 18 C 2.541740 6.310405 8.754518 4.026003 5.293382 19 C 8.184113 11.505265 12.134476 7.885883 9.077402 20 C 3.979965 7.583807 9.424293 4.683525 5.988108 21 C 4.700464 8.667756 10.762970 5.996100 6.959901 22 C 6.075074 9.888243 11.539799 6.874514 7.862360 23 C 6.759603 10.151821 11.112233 6.676460 7.915880 24 C 6.290311 9.249874 9.821255 5.529387 7.076772 25 C 4.973012 7.936111 8.907050 4.400212 6.065589 26 C 5.254814 2.375976 3.627872 2.357672 2.958181 27 C 6.423557 3.626433 2.351183 2.647271 3.572666 28 C 7.602498 4.082148 1.346378 4.033709 4.571768 29 C 7.848463 3.620339 2.355936 4.946550 5.045825 30 C 6.926593 2.346916 3.614131 4.796956 4.628476 31 C 5.593944 1.355652 4.073115 3.684535 3.622252 32 H 7.993305 6.874447 6.524121 4.708073 3.122817 33 H 6.729169 3.345718 4.853819 4.246184 2.133525 34 H 4.077085 4.769216 5.746978 0.978850 3.236708 35 H 2.858964 2.265115 6.244416 3.361210 4.105456 36 H 2.451050 7.214458 10.600104 6.001615 6.793130 37 H 4.426899 8.677699 11.295092 6.499808 7.202968 38 H 6.776661 10.749608 12.580359 7.893295 8.701921 39 H 7.115661 9.692843 9.658101 5.724989 7.417046 40 H 4.911202 7.321504 7.914963 3.567298 5.593126 41 H 6.561668 4.514848 2.592999 2.248543 3.694377 42 H 8.887284 4.508544 2.599758 5.991412 6.008503 43 H 7.368517 2.559789 4.514131 5.766997 5.365260 44 H 4.108696 2.313057 6.128135 3.364916 2.072394 45 H 3.472751 3.844700 6.735616 2.717703 2.046492 46 H 4.221846 4.646604 5.538224 2.604086 5.144199 47 H 3.518550 4.379305 6.626881 3.933269 5.938442 48 H 4.646069 3.475183 4.927565 3.337889 5.216112 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428691 6.389692 0.000000 9 N 9.081756 11.159641 7.616889 0.000000 10 C 1.321598 1.358164 5.709061 9.847567 0.000000 11 C 2.203397 1.322046 5.621583 11.239040 2.086615 12 C 2.430501 3.595007 3.343636 9.958968 3.466766 13 C 3.268430 4.342378 2.936233 9.932565 4.233655 14 C 4.599307 5.839094 2.466973 10.019207 5.691046 15 C 5.704434 6.833320 3.156326 10.327280 6.707232 16 C 4.710489 6.397725 1.304289 8.879951 5.968047 17 C 5.996158 8.001308 2.305012 7.760184 7.316625 18 C 5.206891 7.320637 1.376171 6.856120 6.511104 19 C 8.152278 10.289651 6.471215 1.163350 9.004983 20 C 5.574378 7.804137 2.454857 5.389467 6.796863 21 C 6.461372 8.718352 3.724409 4.831537 7.647356 22 C 7.174240 9.428702 4.867729 3.509043 8.249734 23 C 7.105879 9.309535 5.075062 2.592283 8.080176 24 C 6.307395 8.456582 4.238823 3.509302 7.276016 25 C 5.491265 7.665167 2.858263 4.832204 6.594124 26 C 3.957172 4.230304 4.394356 11.253170 4.541218 27 C 4.285905 4.257647 5.157056 11.402370 4.592332 28 C 5.350011 4.781135 6.511977 12.711327 5.402295 29 C 6.050657 5.253951 7.185977 13.809650 6.094364 30 C 5.822832 5.227397 6.663073 13.695299 6.055135 31 C 4.845983 4.735301 5.331353 12.482857 5.328950 32 H 2.100625 2.150666 6.334749 9.547849 1.081667 33 H 3.230929 2.150416 6.103828 12.181904 3.146738 34 H 3.243115 4.991784 1.871850 8.084174 4.357740 35 H 5.084458 6.085138 3.317763 10.924885 6.118959 36 H 6.860087 8.892983 3.349006 7.722099 8.169906 37 H 6.823493 9.041537 4.066001 5.637485 8.039294 38 H 7.994584 10.235011 5.828119 3.490094 9.041249 39 H 6.580001 8.606353 4.881070 3.490951 7.420907 40 H 5.109784 7.162057 2.511455 5.648263 6.180129 41 H 4.072173 4.329047 4.902321 10.586734 4.387524 42 H 6.987799 5.959477 8.262294 14.807522 6.901787 43 H 6.627949 5.917274 7.425744 14.614049 6.839212 44 H 3.262680 3.967534 4.052628 10.891568 4.125050 45 H 2.527359 4.201095 2.745523 9.134495 3.762622 46 H 5.591147 6.853134 2.959125 9.580185 6.575816 47 H 6.617722 7.836890 3.472847 10.541526 7.685004 48 H 6.028954 6.810025 4.157514 11.270935 6.880138 11 12 13 14 15 11 C 0.000000 12 C 2.515770 0.000000 13 C 3.324623 1.554222 0.000000 14 C 4.741729 2.544915 1.562861 0.000000 15 C 5.811141 3.913760 2.553551 1.532996 0.000000 16 C 5.413854 2.953154 2.505731 1.501884 2.481028 17 C 7.162726 4.732633 4.781301 3.914689 4.691840 18 C 6.619510 4.331705 4.226563 3.661955 4.345264 19 C 10.280833 8.883315 8.850637 8.888963 9.227985 20 C 7.321069 5.299350 5.225550 4.916097 5.463664 21 C 8.295329 6.323308 6.462097 6.129646 6.763730 22 C 9.166616 7.399329 7.522789 7.323874 7.871944 23 C 9.169393 7.597785 7.555066 7.514598 7.902857 24 C 8.298000 6.772616 6.532885 6.569563 6.831066 25 C 7.331713 5.582487 5.284253 5.209775 5.523469 26 C 3.187087 2.502824 1.520208 2.534757 3.001391 27 C 3.557525 3.558762 2.529381 3.631773 3.688131 28 C 4.185422 4.691575 3.804258 4.784195 4.697682 29 C 4.494114 5.048805 4.347020 5.135731 5.138168 30 C 4.200489 4.366724 3.844402 4.425719 4.666246 31 C 3.551854 3.092124 2.557076 3.118734 3.625089 32 H 3.131246 4.454039 5.157534 6.595832 7.552590 33 H 1.080664 2.847595 3.526540 4.801368 5.821348 34 H 4.364771 2.663514 1.921355 2.472137 3.048941 35 H 4.863016 2.745063 2.170144 1.093044 2.158205 36 H 8.081078 5.685929 5.840123 4.953268 5.697658 37 H 8.534795 6.468546 6.753649 6.299214 7.052480 38 H 9.998028 8.253986 8.482702 8.257836 8.857735 39 H 8.554728 7.242260 6.880389 7.045076 7.164530 40 H 6.798252 5.117243 4.578750 4.582196 4.735968 41 H 3.863789 3.802592 2.722958 3.875166 3.838183 42 H 5.318116 6.093951 5.431341 6.189490 6.109503 43 H 4.863854 5.049452 4.694523 5.099558 5.379639 44 H 2.727857 1.090508 2.193505 2.811131 4.225803 45 H 3.309892 1.091115 2.181703 2.753220 4.188195 46 H 5.988432 4.210901 2.772399 2.166508 1.092399 47 H 6.772871 4.711506 3.507575 2.172276 1.092945 48 H 5.768976 4.233586 2.815853 2.172032 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726414 6.610153 5.692775 0.000000 20 C 3.590448 2.535615 1.466761 4.226117 0.000000 21 C 4.716928 3.032162 2.500745 3.716796 1.403202 22 C 5.971899 4.410160 3.771767 2.451249 2.424116 23 C 6.314501 5.205639 4.263852 1.428932 2.797185 24 C 5.532192 4.942877 3.760028 2.451194 2.424733 25 C 4.148585 3.760435 2.481918 3.717146 1.402993 26 C 3.850545 6.217395 5.715597 10.202030 6.705087 27 C 4.868775 7.214292 6.515893 10.419004 7.308428 28 C 6.129093 8.515550 7.875195 11.751054 8.693010 29 C 6.577134 8.977061 8.523961 12.809238 9.494924 30 C 5.864793 8.201906 7.933823 12.641618 9.044844 31 C 4.514013 6.830176 6.574583 11.406405 7.713088 32 H 6.758732 7.926906 7.031340 8.801011 7.105764 33 H 5.676862 7.564036 7.156357 11.193166 8.008740 34 H 2.412583 4.131548 3.108343 7.020821 3.706415 35 H 2.121051 4.272452 4.332268 9.781109 5.694181 36 H 3.491443 1.081058 2.215521 6.611643 2.942263 37 H 4.824475 2.746886 2.727972 4.584403 2.163214 38 H 6.862374 5.077629 4.648240 2.673125 3.409001 39 H 6.175217 5.882381 4.631248 2.673439 3.409764 40 H 3.766964 4.026877 2.681386 4.593311 2.152999 41 H 4.889194 7.110242 6.236237 9.646780 6.839684 42 H 7.644926 10.048579 9.603925 13.824358 10.567538 43 H 6.510092 8.765731 8.639058 13.542075 9.826074 44 H 3.359270 5.080048 4.953176 9.799765 6.063410 45 H 2.559121 3.872548 3.486212 8.044693 4.415629 46 H 2.756283 4.797756 4.168790 8.517899 5.050188 47 H 2.702931 4.532670 4.420977 9.432966 5.596820 48 H 3.435155 5.726841 5.396879 10.189243 6.502772 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411227 1.403059 0.000000 24 C 2.793545 2.431378 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967969 8.999634 8.949172 7.849391 6.649535 27 C 8.626939 9.520537 9.268550 8.057357 6.989110 28 C 10.013237 10.904838 10.627422 9.395440 8.354291 29 C 10.780179 11.772917 11.622207 10.444005 9.319463 30 C 10.267454 11.363556 11.376839 10.291312 9.073645 31 C 8.911892 10.034645 10.110747 9.076583 7.823976 32 H 7.865423 8.297466 8.021036 7.270897 6.783145 33 H 9.012752 9.970617 10.030413 9.139891 8.091203 34 H 5.029797 5.920520 5.767946 4.661181 3.470794 35 H 6.797955 8.064100 8.383657 7.524503 6.151330 36 H 2.940046 4.261538 5.278859 5.290426 4.290534 37 H 1.085433 2.135516 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878755 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144950 1.084695 41 H 8.174244 8.951511 8.567812 7.305559 6.341037 42 H 11.858745 12.839022 12.658807 11.460793 10.359807 43 H 11.003311 12.152293 12.248382 11.207904 9.956667 44 H 7.008972 8.164311 8.484994 7.726786 6.498044 45 H 5.334370 6.431904 6.740065 6.042512 4.861869 46 H 6.414693 7.393624 7.255636 6.089186 4.861864 47 H 6.811108 7.960427 8.092333 7.110059 5.798239 48 H 7.818068 8.910432 8.888888 7.764416 6.488259 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789203 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507264 5.412174 6.187478 6.972781 7.047320 33 H 3.029418 3.508814 3.876261 3.858913 3.416966 34 H 3.192587 3.612349 4.998957 5.878807 5.632094 35 H 2.761868 4.048084 5.009127 5.062326 4.101984 36 H 7.271813 8.289961 9.586954 10.019029 9.199574 37 H 8.272351 9.073369 10.446754 11.099618 10.461934 38 H 9.975250 10.539577 11.924868 12.764227 12.310570 39 H 8.075261 8.096828 9.378981 10.520026 10.510162 40 H 5.840305 6.067391 7.410414 8.422138 8.265144 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383488 2.165421 1.084906 44 H 2.739431 3.977596 4.907965 4.960373 4.030947 45 H 3.453173 4.465094 5.683941 6.108618 5.413810 46 H 3.330034 3.685496 4.786084 5.491238 5.257726 47 H 4.009207 4.748961 5.679616 6.002469 5.433547 48 H 2.665092 3.207631 3.966948 4.283537 3.885936 31 32 33 34 35 31 C 0.000000 32 H 6.363696 0.000000 33 H 2.966031 4.162851 0.000000 34 H 4.428286 4.985638 4.936328 0.000000 35 H 2.822196 7.099959 4.713774 3.478328 0.000000 36 H 7.829354 8.732006 8.488213 5.171440 5.219358 37 H 9.082481 8.325779 9.186833 5.558675 6.815438 38 H 10.966868 9.046357 10.806813 6.942778 8.936763 39 H 9.374295 7.324030 9.421198 4.961542 8.060671 40 H 7.073783 6.435856 7.515863 2.703061 5.604246 41 H 3.371248 5.057567 4.094096 3.176228 4.531430 42 H 3.392062 7.729870 4.620961 6.934222 6.071512 43 H 2.137773 7.851763 3.940315 6.552803 4.572823 44 H 2.797360 5.163324 2.684240 3.641853 2.564907 45 H 4.096420 4.613601 3.793021 2.552825 3.055644 46 H 4.260105 7.310221 6.158675 2.615570 3.063796 47 H 4.433334 8.529888 6.745869 3.862378 2.517328 48 H 3.079620 7.764982 5.621539 3.717256 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324857 0.000000 38 H 4.726966 2.462525 0.000000 39 H 6.304203 4.963924 4.307898 0.000000 40 H 4.757353 4.302272 4.962781 2.477742 0.000000 41 H 8.185447 8.731982 9.991565 7.243215 5.377454 42 H 11.087162 12.184141 13.834814 11.494581 9.442856 43 H 9.714937 11.114590 13.068604 11.478527 9.188245 44 H 5.965956 7.011559 8.965266 8.253419 6.074703 45 H 4.771304 5.428300 7.243952 6.627400 4.575238 46 H 5.813994 6.860851 8.424721 6.308638 3.967728 47 H 5.432696 7.011850 8.900476 7.515341 5.116989 48 H 6.732081 8.111635 9.907422 8.018030 5.634594 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523287 0.000000 44 H 4.465625 5.956987 4.509844 0.000000 45 H 4.539652 7.164244 6.067675 1.773165 0.000000 46 H 3.523846 6.455152 6.092755 4.758789 4.400553 47 H 4.916984 6.925715 6.014405 4.911371 4.844930 48 H 3.563092 5.188420 4.586176 4.420196 4.745674 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327059 0.0737500 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8660734543 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8116669649 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= 0.000022 0.000003 -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 2743. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2399 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2743. Iteration 1 A^-1*A deviation from orthogonality is 4.19D-15 for 1394 610. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000210 -0.000002990 -0.000001913 2 9 -0.000000549 -0.000001590 -0.000000827 3 9 0.000001998 0.000002644 0.000001366 4 8 0.000000609 0.000000649 0.000000601 5 7 -0.000001970 0.000000406 0.000000932 6 7 -0.000002502 0.000001614 0.000001351 7 7 -0.000002747 0.000002261 0.000002118 8 7 0.000000584 -0.000000887 -0.000000641 9 7 0.000000175 0.000001963 0.000001281 10 6 -0.000002661 0.000002274 0.000001681 11 6 -0.000002258 0.000001148 0.000001024 12 6 -0.000001416 -0.000000219 0.000000083 13 6 0.000000085 -0.000000249 -0.000000072 14 6 0.000000770 -0.000001289 -0.000000993 15 6 0.000002310 -0.000001269 -0.000001255 16 6 0.000000380 -0.000001512 -0.000001044 17 6 -0.000000296 -0.000002587 -0.000001460 18 6 -0.000000056 -0.000001367 -0.000000997 19 6 0.000000036 0.000001400 0.000000829 20 6 0.000000026 -0.000000687 -0.000000486 21 6 -0.000000678 -0.000001102 -0.000000430 22 6 -0.000000851 -0.000000296 -0.000000083 23 6 0.000000214 0.000000658 0.000000374 24 6 0.000000842 0.000001090 0.000000533 25 6 0.000000786 0.000000439 0.000000119 26 6 0.000000473 0.000000190 -0.000000035 27 6 0.000001080 0.000001282 0.000000635 28 6 0.000001706 0.000001541 0.000000566 29 6 0.000001038 0.000000863 0.000000416 30 6 0.000000376 -0.000000195 -0.000000224 31 6 0.000000304 -0.000000592 -0.000000415 32 1 -0.000003050 0.000003035 0.000002492 33 1 -0.000002339 0.000000683 0.000000798 34 1 0.000000481 0.000000577 0.000000043 35 1 0.000000374 -0.000001975 -0.000001326 36 1 -0.000000751 -0.000003130 -0.000001904 37 1 -0.000001294 -0.000001906 -0.000000972 38 1 -0.000001240 -0.000000690 -0.000000208 39 1 0.000001382 0.000001943 0.000000969 40 1 0.000001340 0.000000699 0.000000229 41 1 0.000001462 0.000001848 0.000000899 42 1 0.000001381 0.000001145 0.000000452 43 1 0.000000179 -0.000000818 -0.000000553 44 1 -0.000001824 -0.000001015 -0.000000284 45 1 -0.000001717 -0.000000708 -0.000000142 46 1 0.000002694 -0.000000423 -0.000000757 47 1 0.000002733 -0.000001899 -0.000001701 48 1 0.000002590 -0.000000960 -0.000001065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003130 RMS 0.000001348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000225 RMS 0.000000054 Search for a local minimum. Step number 256 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 256 DE= 1.73D-11 DEPred=-1.35D-11 R=-1.28D+00 Trust test=-1.28D+00 RLast= 8.72D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 256 255 254 253 252 251 250 249 248 247 RFO step: Lambda=-3.97107510D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.39759562D-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 3.27922 -0.00000 0.00000 -0.00000 -0.00000 3.27922 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R4 2.54429 -0.00000 0.00000 -0.00000 -0.00000 2.54428 R5 2.65515 -0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.84976 -0.00000 0.00000 -0.00000 -0.00000 1.84976 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54119 0.00000 0.00000 0.00000 0.00000 2.54119 R9 2.72580 -0.00000 0.00000 -0.00000 -0.00000 2.72580 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49830 0.00000 0.00000 0.00000 0.00000 2.49830 R13 2.46475 0.00000 0.00000 0.00000 0.00000 2.46475 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 -0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06555 -0.00000 0.00000 0.00000 0.00000 2.06555 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70029 -0.00000 0.00000 -0.00000 -0.00000 2.70029 R33 2.65167 0.00000 0.00000 0.00000 0.00000 2.65167 R34 2.65127 0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65140 0.00000 0.00000 0.00000 0.00000 2.65140 R38 2.05055 0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64971 0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 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 1.56443 -0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85047 -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 0.000134 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.329330D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995441 7.984301 6.706313 2 9 0 -2.014304 10.796742 2.824213 3 9 0 2.463721 9.476346 0.054264 4 8 0 1.049214 8.394200 4.507365 5 7 0 1.083040 11.160032 5.095515 6 7 0 2.108686 10.875574 5.924569 7 7 0 2.700881 12.490029 4.453941 8 7 0 -0.529429 7.361503 6.476603 9 7 0 3.814988 4.264236 11.912594 10 6 0 3.051103 11.699980 5.501689 11 6 0 1.454089 12.114982 4.224473 12 6 0 -0.144469 10.404112 5.144604 13 6 0 -0.084091 9.167665 4.204839 14 6 0 -1.387654 8.322022 4.372603 15 6 0 -1.376628 7.099757 3.447387 16 6 0 -1.519681 7.874242 5.800089 17 6 0 -2.201414 7.296721 8.061958 18 6 0 -0.888167 7.035723 7.764633 19 6 0 3.016089 4.736459 11.211060 20 6 0 0.111764 6.450627 8.664181 21 6 0 -0.089864 6.417289 10.052422 22 6 0 0.857262 5.852835 10.892009 23 6 0 2.034530 5.316024 10.349379 24 6 0 2.251862 5.351054 8.964600 25 6 0 1.295157 5.914816 8.134203 26 6 0 0.062854 9.644522 2.768856 27 6 0 1.203641 9.323506 2.033380 28 6 0 1.350559 9.800486 0.738760 29 6 0 0.394166 10.599680 0.128421 30 6 0 -0.749353 10.926287 0.851617 31 6 0 -0.894020 10.448223 2.145028 32 1 0 4.024359 11.736124 5.972295 33 1 0 0.792820 12.501724 3.462247 34 1 0 0.850014 7.941970 5.352324 35 1 0 -2.242499 8.956747 4.125403 36 1 0 -2.739547 7.104413 8.979627 37 1 0 -0.985692 6.851837 10.484653 38 1 0 0.697473 5.832385 11.965092 39 1 0 3.163835 4.934677 8.549075 40 1 0 1.454576 5.937079 7.061519 41 1 0 1.972600 8.706125 2.481032 42 1 0 0.543372 10.955650 -0.885236 43 1 0 -1.529831 11.547839 0.425533 44 1 0 -0.974922 11.057098 4.874116 45 1 0 -0.276432 10.078955 6.177750 46 1 0 -0.498371 6.482906 3.651088 47 1 0 -2.273730 6.494761 3.601390 48 1 0 -1.346475 7.412750 2.400484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893175 0.000000 3 F 8.733751 5.428514 0.000000 4 O 4.621972 4.241504 4.796038 0.000000 5 N 5.414236 3.858022 5.491383 2.827878 0.000000 6 N 5.917998 5.159212 6.045194 3.047649 1.349147 7 N 7.604134 5.268416 5.338135 4.416636 2.190415 8 N 2.553793 5.229309 7.394454 2.726990 4.351585 9 N 9.344848 12.619546 13.023517 8.918717 10.074130 10 C 7.198478 5.800264 5.913036 3.990541 2.080815 11 C 6.558992 3.965884 5.037102 3.753421 1.344738 12 C 4.052464 3.005770 5.794390 2.422953 1.442429 13 C 4.016675 2.878497 4.879949 1.405044 2.474879 14 C 2.853986 2.985706 5.900306 2.441658 3.831610 15 C 3.744806 3.802982 5.648871 2.946837 5.025150 16 C 1.735287 4.200179 7.172778 2.922451 4.250530 17 C 1.714940 6.302312 9.520369 4.940261 5.874743 18 C 2.541740 6.310404 8.754518 4.026003 5.293370 19 C 8.184113 11.505263 12.134485 7.885886 9.077382 20 C 3.979966 7.583806 9.424296 4.683525 5.988093 21 C 4.700463 8.667761 10.762982 5.996110 6.959903 22 C 6.075073 9.888248 11.539812 6.874523 7.862357 23 C 6.759603 10.151820 11.112240 6.676461 7.915861 24 C 6.290313 9.249867 9.821253 5.529380 7.076736 25 C 4.973014 7.936103 8.907045 4.400203 6.065551 26 C 5.254814 2.375976 3.627872 2.357674 2.958191 27 C 6.423555 3.626432 2.351183 2.647274 3.572680 28 C 7.602495 4.082149 1.346378 4.033712 4.571788 29 C 7.848459 3.620339 2.355936 4.946553 5.045846 30 C 6.926591 2.346917 3.614131 4.796958 4.628496 31 C 5.593943 1.355652 4.073115 3.684536 3.622266 32 H 7.993281 6.874468 6.524207 4.708074 3.122816 33 H 6.729190 3.345743 4.853779 4.246147 2.133525 34 H 4.077083 4.769212 5.746982 0.978850 3.236692 35 H 2.858963 2.265116 6.244410 3.361210 4.105459 36 H 2.451049 7.214457 10.600103 6.001616 6.793125 37 H 4.426897 8.677711 11.295110 6.499823 7.202986 38 H 6.776659 10.749616 12.580378 7.893308 8.701929 39 H 7.115663 9.692831 9.658092 5.724975 7.416997 40 H 4.911206 7.321490 7.914948 3.567277 5.593072 41 H 6.561666 4.514848 2.592999 2.248547 3.694387 42 H 8.887279 4.508544 2.599758 5.991415 6.008527 43 H 7.368515 2.559790 4.514131 5.766998 5.365279 44 H 4.108713 2.313050 6.128133 3.364916 2.072396 45 H 3.472746 3.844688 6.735626 2.717705 2.046491 46 H 4.221842 4.646607 5.538214 2.604089 5.144195 47 H 3.518543 4.379309 6.626869 3.933270 5.938440 48 H 4.646065 3.475189 4.927552 3.337892 5.216116 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428667 6.389667 0.000000 9 N 9.081723 11.159588 7.616890 0.000000 10 C 1.321598 1.358164 5.709033 9.847512 0.000000 11 C 2.203397 1.322046 5.621566 11.239006 2.086615 12 C 2.430500 3.595007 3.343635 9.958969 3.466765 13 C 3.268440 4.342375 2.936232 9.932568 4.233661 14 C 4.599306 5.839093 2.466974 10.019210 5.691045 15 C 5.704440 6.833320 3.156328 10.327284 6.707236 16 C 4.710472 6.397715 1.304290 8.879952 5.968030 17 C 5.996131 8.001296 2.305012 7.760184 7.316598 18 C 5.206862 7.320614 1.376171 6.856121 6.511071 19 C 8.152245 10.289600 6.471216 1.163350 9.004930 20 C 5.574346 7.804103 2.454857 5.389467 6.796821 21 C 6.461354 8.718338 3.724411 4.831536 7.647331 22 C 7.174220 9.428679 4.867731 3.509043 8.249703 23 C 7.105845 9.309487 5.075063 2.592283 8.080124 24 C 6.307346 8.456514 4.238822 3.509303 7.275946 25 C 5.491214 7.665104 2.858261 4.832204 6.594058 26 C 3.957201 4.230320 4.394356 11.253174 4.541246 27 C 4.285950 4.257665 5.157055 11.402377 4.592375 28 C 5.350064 4.781169 6.511977 12.711335 5.402353 29 C 6.050705 5.253996 7.185975 13.809656 6.094422 30 C 5.822869 5.227441 6.663071 13.695303 6.055183 31 C 4.846009 4.735331 5.331352 12.482860 5.328983 32 H 2.100625 2.150666 6.334716 9.547779 1.081667 33 H 3.230928 2.150416 6.103816 12.181875 3.146738 34 H 3.243108 4.991757 1.871847 8.084178 4.357722 35 H 5.084458 6.085148 3.317764 10.924887 6.118963 36 H 6.860059 8.892972 3.349007 7.722100 8.169879 37 H 6.823489 9.041544 4.066005 5.637484 8.039287 38 H 7.994573 10.235001 5.828122 3.490093 9.041229 39 H 6.579942 8.606265 4.881068 3.490952 7.420822 40 H 5.109721 7.161976 2.511451 5.648263 6.180048 41 H 4.072220 4.329052 4.902321 10.586743 4.387562 42 H 6.987851 5.959528 8.262292 14.807530 6.901851 43 H 6.627981 5.917323 7.425743 14.614052 6.839259 44 H 3.262675 3.967539 4.052636 10.891574 4.125049 45 H 2.527349 4.201093 2.745518 9.134501 3.762615 46 H 5.591154 6.853125 2.959127 9.580190 6.575816 47 H 6.617723 7.836889 3.472848 10.541529 7.685004 48 H 6.028969 6.810032 4.157516 11.270940 6.880153 11 12 13 14 15 11 C 0.000000 12 C 2.515771 0.000000 13 C 3.324615 1.554222 0.000000 14 C 4.741729 2.544915 1.562860 0.000000 15 C 5.811136 3.913761 2.553552 1.532997 0.000000 16 C 5.413849 2.953154 2.505731 1.501884 2.481028 17 C 7.162726 4.732638 4.781303 3.914689 4.691837 18 C 6.619499 4.331707 4.226564 3.661955 4.345263 19 C 10.280800 8.883317 8.850640 8.888965 9.227988 20 C 7.321050 5.299352 5.225551 4.916097 5.463664 21 C 8.295330 6.323324 6.462107 6.129650 6.763728 22 C 9.166610 7.399342 7.522798 7.323878 7.871943 23 C 9.169363 7.597787 7.555069 7.514600 7.902860 24 C 8.297950 6.772605 6.532880 6.569563 6.831072 25 C 7.331665 5.582474 5.284246 5.209774 5.523475 26 C 3.187088 2.502826 1.520208 2.534755 3.001390 27 C 3.557520 3.558767 2.529382 3.631769 3.688125 28 C 4.185427 4.691581 3.804259 4.784191 4.697674 29 C 4.494131 5.048808 4.347020 5.135727 5.138162 30 C 4.200513 4.366725 3.844402 4.425717 4.666243 31 C 3.551871 3.092123 2.557076 3.118733 3.625089 32 H 3.131246 4.454038 5.157542 6.595831 7.552597 33 H 1.080664 2.847597 3.526524 4.801367 5.821338 34 H 4.364743 2.663511 1.921354 2.472135 3.048942 35 H 4.863027 2.745062 2.170143 1.093044 2.158205 36 H 8.081082 5.685935 5.840125 4.953267 5.697654 37 H 8.534816 6.468574 6.753666 6.299220 7.052476 38 H 9.998034 8.254006 8.482715 8.257840 8.857733 39 H 8.554660 7.242239 6.880378 7.045075 7.164538 40 H 6.798185 5.117216 4.578734 4.582193 4.735978 41 H 3.863773 3.802598 2.722959 3.875162 3.838175 42 H 5.318136 6.093955 5.431341 6.189486 6.109495 43 H 4.863884 5.049452 4.694523 5.099556 5.379638 44 H 2.727866 1.090508 2.193506 2.811139 4.225810 45 H 3.309894 1.091115 2.181702 2.753213 4.188190 46 H 5.988419 4.210902 2.772400 2.166508 1.092399 47 H 6.772869 4.711506 3.507575 2.172276 1.092945 48 H 5.768976 4.233587 2.815855 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726416 6.610153 5.692775 0.000000 20 C 3.590448 2.535615 1.466761 4.226117 0.000000 21 C 4.716929 3.032160 2.500745 3.716796 1.403202 22 C 5.971900 4.410158 3.771767 2.451249 2.424116 23 C 6.314502 5.205639 4.263852 1.428932 2.797185 24 C 5.532192 4.942879 3.760028 2.451194 2.424734 25 C 4.148585 3.760438 2.481919 3.717147 1.402993 26 C 3.850544 6.217396 5.715598 10.202033 6.705089 27 C 4.868773 7.214292 6.515894 10.419010 7.308430 28 C 6.129091 8.515550 7.875195 11.751061 8.693013 29 C 6.577131 8.977059 8.523960 12.809244 9.494925 30 C 5.864790 8.201905 7.933823 12.641621 9.044845 31 C 4.514012 6.830176 6.574583 11.406408 7.713089 32 H 6.758711 7.926869 7.031298 8.800942 7.105711 33 H 5.676862 7.564049 7.156354 11.193140 8.008729 34 H 2.412579 4.131547 3.108342 7.020824 3.706416 35 H 2.121051 4.272452 4.332268 9.781110 5.694182 36 H 3.491442 1.081058 2.215522 6.611645 2.942264 37 H 4.824479 2.746881 2.727973 4.584402 2.163215 38 H 6.862376 5.077626 4.648240 2.673125 3.409001 39 H 6.175216 5.882383 4.631249 2.673440 3.409764 40 H 3.766964 4.026881 2.681387 4.593311 2.152999 41 H 4.889192 7.110243 6.236238 9.646788 6.839687 42 H 7.644923 10.048577 9.603924 13.824364 10.567540 43 H 6.510090 8.765730 8.639057 13.542078 9.826074 44 H 3.359280 5.080065 4.953188 9.799771 6.063420 45 H 2.559113 3.872548 3.486213 8.044699 4.415632 46 H 2.756284 4.797752 4.168789 8.517904 5.050190 47 H 2.702931 4.532663 4.420975 9.432968 5.596819 48 H 3.435156 5.726838 5.396878 10.189247 6.502773 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411228 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967979 8.999644 8.949175 7.849386 6.649528 27 C 8.626951 9.520549 9.268555 8.057354 6.989105 28 C 10.013248 10.904851 10.627427 9.395437 8.354285 29 C 10.780189 11.772928 11.622211 10.444001 9.319457 30 C 10.267463 11.363565 11.376842 10.291307 9.073639 31 C 8.911901 10.034653 10.110749 9.076578 7.823969 32 H 7.865384 8.297420 8.020970 7.270815 6.783068 33 H 9.012763 9.970619 10.030390 9.139846 8.091161 34 H 5.029806 5.920528 5.767948 4.661176 3.470787 35 H 6.797959 8.064103 8.383658 7.524502 6.151328 36 H 2.940043 4.261536 5.278861 5.290431 4.290539 37 H 1.085433 2.135515 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144949 1.084694 41 H 8.174257 8.951524 8.567818 7.305556 6.341032 42 H 11.858755 12.839032 12.658811 11.460790 10.359801 43 H 11.003319 12.152300 12.248384 11.207899 9.956661 44 H 7.008995 8.164331 8.485001 7.726781 6.498038 45 H 5.334388 6.431920 6.740071 6.042504 4.861858 46 H 6.414691 7.393624 7.255640 6.089194 4.861872 47 H 6.811100 7.960421 8.092335 7.110068 5.798249 48 H 7.818067 8.910432 8.888892 7.764422 6.488264 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507299 5.412229 6.187551 6.972852 7.047376 33 H 3.029397 3.508776 3.876228 3.858898 3.416971 34 H 3.192587 3.612351 4.998960 5.878808 5.632094 35 H 2.761866 4.048080 5.009122 5.062321 4.101981 36 H 7.271814 8.289961 9.586953 10.019027 9.199573 37 H 8.272367 9.073386 10.446771 11.099634 10.461949 38 H 9.975264 10.539593 11.924885 12.764242 12.310584 39 H 8.075250 8.096818 9.378971 10.520017 10.510152 40 H 5.840289 6.067375 7.410399 8.422124 8.265130 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383489 2.165420 1.084906 44 H 2.739429 3.977595 4.907963 4.960368 4.030941 45 H 3.453173 4.465100 5.683947 6.108620 5.413808 46 H 3.330034 3.685490 4.786077 5.491233 5.257724 47 H 4.009206 4.748954 5.679607 6.002461 5.433544 48 H 2.665091 3.207623 3.966939 4.283529 3.885934 31 32 33 34 35 31 C 0.000000 32 H 6.363734 0.000000 33 H 2.966035 4.162851 0.000000 34 H 4.428285 4.985622 4.936296 0.000000 35 H 2.822194 7.099962 4.713788 3.478325 0.000000 36 H 7.829354 8.731965 8.488231 5.171439 5.219358 37 H 9.082496 8.325758 9.186866 5.558688 6.815444 38 H 10.966880 9.046321 10.806829 6.942789 8.936767 39 H 9.374284 7.323932 9.421133 4.961532 8.060668 40 H 7.073769 6.435769 7.515800 2.703041 5.604243 41 H 3.371248 5.057620 4.094049 3.176232 4.531426 42 H 3.392061 7.729950 4.620950 6.934223 6.071507 43 H 2.137773 7.851817 3.940334 6.552803 4.572821 44 H 2.797354 5.163322 2.684256 3.641854 2.564916 45 H 4.096415 4.613591 3.793028 2.552825 3.055634 46 H 4.260105 7.310225 6.158654 2.615572 3.063796 47 H 4.433334 8.529888 6.745865 3.862378 2.517328 48 H 3.079622 7.765002 5.621529 3.717257 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324845 0.000000 38 H 4.726961 2.462525 0.000000 39 H 6.304209 4.963924 4.307898 0.000000 40 H 4.757361 4.302272 4.962781 2.477741 0.000000 41 H 8.185448 8.732000 9.991583 7.243205 5.377437 42 H 11.087160 12.184158 13.834830 11.494572 9.442842 43 H 9.714936 11.114604 13.068616 11.478517 9.188233 44 H 5.965974 7.011595 8.965293 8.253404 6.074685 45 H 4.771305 5.428329 7.243975 6.627385 4.575214 46 H 5.813989 6.860846 8.424719 6.308649 3.967741 47 H 5.432688 7.011837 8.900466 7.515355 5.117008 48 H 6.732076 8.111633 9.907422 8.018038 5.634602 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465625 5.956982 4.509838 0.000000 45 H 4.539662 7.164247 6.067670 1.773165 0.000000 46 H 3.523838 6.455146 6.092755 4.758795 4.400551 47 H 4.916976 6.925707 6.014404 4.911379 4.844923 48 H 3.563084 5.188412 4.586176 4.420201 4.745670 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327057 0.0737501 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8659725531 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8115661096 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= -0.000022 -0.000003 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 723. Iteration 1 A*A^-1 deviation from orthogonality is 3.59D-15 for 1327 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 723. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2391 71. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000223 -0.000003042 -0.000001852 2 9 -0.000000472 -0.000001591 -0.000001028 3 9 0.000002224 0.000002614 0.000001228 4 8 0.000000637 0.000000862 0.000000119 5 7 -0.000002114 0.000000974 0.000000685 6 7 -0.000001996 0.000001254 0.000001277 7 7 -0.000002899 0.000002072 0.000001656 8 7 0.000000291 -0.000000891 -0.000000645 9 7 0.000000079 0.000001984 0.000001187 10 6 -0.000002774 0.000002321 0.000002214 11 6 -0.000002496 0.000001117 0.000001269 12 6 -0.000001433 -0.000000491 -0.000000020 13 6 0.000000179 -0.000000079 -0.000000181 14 6 0.000000744 -0.000001307 -0.000000929 15 6 0.000002283 -0.000001025 -0.000001027 16 6 0.000000355 -0.000001737 -0.000001158 17 6 -0.000000434 -0.000002509 -0.000001651 18 6 0.000000090 -0.000001407 -0.000000781 19 6 0.000000179 0.000001401 0.000000919 20 6 0.000000030 -0.000000666 -0.000000384 21 6 -0.000000712 -0.000001014 -0.000000668 22 6 -0.000000491 -0.000000467 -0.000000162 23 6 -0.000000055 0.000000741 0.000000488 24 6 0.000000756 0.000001099 0.000000573 25 6 0.000000751 0.000000379 0.000000125 26 6 0.000000545 0.000000162 0.000000088 27 6 0.000001261 0.000001234 0.000000553 28 6 0.000001235 0.000001618 0.000000915 29 6 0.000001199 0.000000858 0.000000284 30 6 0.000000526 -0.000000244 -0.000000218 31 6 0.000000023 -0.000000484 -0.000000334 32 1 -0.000002957 0.000003072 0.000002473 33 1 -0.000002255 0.000000701 0.000000905 34 1 0.000000622 0.000000332 0.000000334 35 1 0.000000334 -0.000001998 -0.000001326 36 1 -0.000000645 -0.000003158 -0.000001851 37 1 -0.000001300 -0.000001863 -0.000000964 38 1 -0.000001224 -0.000000672 -0.000000217 39 1 0.000001372 0.000001920 0.000000998 40 1 0.000001319 0.000000716 0.000000196 41 1 0.000001450 0.000001835 0.000000930 42 1 0.000001350 0.000001138 0.000000514 43 1 0.000000130 -0.000000816 -0.000000543 44 1 -0.000001837 -0.000001032 -0.000000356 45 1 -0.000001698 -0.000000546 -0.000000046 46 1 0.000002725 -0.000000441 -0.000000763 47 1 0.000002720 -0.000001963 -0.000001735 48 1 0.000002603 -0.000000963 -0.000001089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003158 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 0.000000260 RMS 0.000000056 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= 5.00D-12 DEPred=-1.33D-11 R=-3.76D-01 Trust test=-3.76D-01 RLast= 8.64D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 257 256 255 254 253 252 251 250 249 248 RFO step: Lambda=-4.09393316D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.39759522D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002363 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 0.00000 0.00000 0.00000 0.00000 3.27922 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R4 2.54428 0.00000 0.00000 0.00000 0.00000 2.54429 R5 2.65515 0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.84976 0.00000 0.00000 0.00000 0.00000 1.84976 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54119 -0.00000 0.00000 -0.00000 -0.00000 2.54119 R9 2.72580 0.00000 0.00000 0.00000 0.00000 2.72580 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49830 -0.00000 0.00000 -0.00000 -0.00000 2.49830 R13 2.46475 -0.00000 0.00000 -0.00000 -0.00000 2.46475 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06555 0.00000 0.00000 -0.00000 -0.00000 2.06555 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70029 0.00000 0.00000 0.00000 0.00000 2.70029 R33 2.65167 -0.00000 0.00000 -0.00000 -0.00000 2.65167 R34 2.65127 -0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65140 -0.00000 0.00000 -0.00000 -0.00000 2.65140 R38 2.05055 -0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64971 -0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 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 1.56443 0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85047 0.00000 0.00000 0.00000 0.00000 1.85047 A3 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11243 0.00000 0.00000 0.00000 0.00000 2.11244 A5 2.25108 -0.00000 0.00000 -0.00000 -0.00000 2.25108 A6 1.78642 -0.00000 0.00000 -0.00000 -0.00000 1.78642 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96125 0.00000 0.00000 0.00000 0.00000 1.96125 A9 2.01067 -0.00000 0.00000 0.00000 0.00000 2.01067 A10 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15103 -0.00000 0.00000 -0.00000 -0.00000 2.15103 A12 1.92756 0.00000 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 1.94258 -0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90267 -0.00000 0.00000 -0.00000 -0.00000 1.90267 A17 1.86640 -0.00000 0.00000 0.00000 0.00000 1.86640 A18 1.93475 0.00000 0.00000 -0.00000 -0.00000 1.93474 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89779 -0.00000 0.00000 -0.00000 -0.00000 1.89779 A21 1.91674 0.00000 0.00000 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D103 0.00100 0.00000 0.00000 -0.00000 -0.00000 0.00100 D104 3.13693 0.00000 0.00000 -0.00000 -0.00000 3.13693 D105 -0.02773 -0.00000 0.00000 -0.00000 -0.00000 -0.02773 D106 3.10241 -0.00000 0.00000 -0.00000 -0.00000 3.10240 D107 -3.13141 -0.00000 0.00000 0.00000 0.00000 -3.13141 D108 -0.00128 -0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.13922 -0.00000 0.00000 -0.00000 -0.00000 3.13922 D110 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D111 0.00334 -0.00000 0.00000 -0.00000 -0.00000 0.00334 D112 -3.13584 0.00000 0.00000 0.00000 0.00000 -3.13584 D113 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D114 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D115 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 D116 3.14016 -0.00000 0.00000 0.00000 0.00000 3.14016 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D120 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13079 0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.320133D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995441 7.984301 6.706316 2 9 0 -2.014302 10.796733 2.824209 3 9 0 2.463745 9.476362 0.054285 4 8 0 1.049215 8.394194 4.507369 5 7 0 1.083032 11.160040 5.095507 6 7 0 2.108702 10.875576 5.924531 7 7 0 2.700846 12.490061 4.453914 8 7 0 -0.529432 7.361494 6.476604 9 7 0 3.814983 4.264222 11.912592 10 6 0 3.051101 11.699998 5.501642 11 6 0 1.454051 12.115007 4.224472 12 6 0 -0.144468 10.404107 5.144609 13 6 0 -0.084089 9.167660 4.204844 14 6 0 -1.387653 8.322018 4.372606 15 6 0 -1.376625 7.099754 3.447388 16 6 0 -1.519683 7.874236 5.800091 17 6 0 -2.201415 7.296722 8.061962 18 6 0 -0.888169 7.035720 7.764636 19 6 0 3.016084 4.736446 11.211059 20 6 0 0.111761 6.450621 8.664184 21 6 0 -0.089854 6.417307 10.052426 22 6 0 0.857271 5.852851 10.892013 23 6 0 2.034525 5.316014 10.349379 24 6 0 2.251845 5.351020 8.964598 25 6 0 1.295141 5.914784 8.134202 26 6 0 0.062860 9.644520 2.768862 27 6 0 1.203653 9.323510 2.033392 28 6 0 1.350576 9.800496 0.738775 29 6 0 0.394185 10.599687 0.128432 30 6 0 -0.749340 10.926287 0.851622 31 6 0 -0.894014 10.448220 2.145031 32 1 0 4.024368 11.736143 5.972223 33 1 0 0.792760 12.501757 3.462269 34 1 0 0.850017 7.941962 5.352327 35 1 0 -2.242498 8.956742 4.125404 36 1 0 -2.739546 7.104417 8.979633 37 1 0 -0.985671 6.851878 10.484659 38 1 0 0.697492 5.832420 11.965098 39 1 0 3.163807 4.934622 8.549071 40 1 0 1.454550 5.937030 7.061515 41 1 0 1.972611 8.706132 2.481047 42 1 0 0.543396 10.955661 -0.885223 43 1 0 -1.529818 11.547838 0.425535 44 1 0 -0.974930 11.057085 4.874126 45 1 0 -0.276421 10.078951 6.177757 46 1 0 -0.498368 6.482902 3.651090 47 1 0 -2.273727 6.494757 3.601388 48 1 0 -1.346470 7.412748 2.400485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893175 0.000000 3 F 8.733755 5.428514 0.000000 4 O 4.621972 4.241505 4.796034 0.000000 5 N 5.414237 3.858014 5.491363 2.827889 0.000000 6 N 5.918018 5.159203 6.045133 3.047641 1.349147 7 N 7.604135 5.268389 5.338102 4.416657 2.190415 8 N 2.553793 5.229312 7.394455 2.726992 4.351600 9 N 9.344848 12.619548 13.023505 8.918714 10.074150 10 C 7.198494 5.800245 5.912972 3.990547 2.080816 11 C 6.558984 3.965862 5.037101 3.753448 1.344738 12 C 4.052461 3.005776 5.794384 2.422954 1.442429 13 C 4.016675 2.878499 4.879948 1.405044 2.474880 14 C 2.853987 2.985706 5.900311 2.441659 3.831611 15 C 3.744810 3.802978 5.648881 2.946835 5.025150 16 C 1.735287 4.200180 7.172781 2.922452 4.250538 17 C 1.714940 6.302313 9.520370 4.940261 5.874749 18 C 2.541740 6.310405 8.754517 4.026003 5.293383 19 C 8.184113 11.505265 12.134475 7.885883 9.077402 20 C 3.979965 7.583808 9.424293 4.683525 5.988108 21 C 4.700464 8.667756 10.762970 5.996100 6.959901 22 C 6.075074 9.888244 11.539798 6.874514 7.862360 23 C 6.759603 10.151822 11.112232 6.676460 7.915880 24 C 6.290311 9.249875 9.821254 5.529387 7.076772 25 C 4.973013 7.936111 8.907049 4.400212 6.065588 26 C 5.254814 2.375976 3.627872 2.357672 2.958180 27 C 6.423557 3.626433 2.351183 2.647270 3.572666 28 C 7.602498 4.082148 1.346378 4.033708 4.571768 29 C 7.848463 3.620339 2.355936 4.946550 5.045825 30 C 6.926594 2.346916 3.614131 4.796956 4.628476 31 C 5.593944 1.355652 4.073115 3.684535 3.622252 32 H 7.993305 6.874447 6.524120 4.708073 3.122816 33 H 6.729169 3.345718 4.853819 4.246184 2.133525 34 H 4.077085 4.769216 5.746978 0.978850 3.236708 35 H 2.858964 2.265116 6.244416 3.361210 4.105456 36 H 2.451050 7.214459 10.600104 6.001615 6.793130 37 H 4.426899 8.677699 11.295092 6.499808 7.202969 38 H 6.776661 10.749608 12.580358 7.893295 8.701922 39 H 7.115661 9.692844 9.658100 5.724989 7.417045 40 H 4.911202 7.321504 7.914962 3.567298 5.593125 41 H 6.561668 4.514848 2.592999 2.248543 3.694377 42 H 8.887284 4.508544 2.599758 5.991412 6.008503 43 H 7.368518 2.559789 4.514131 5.766996 5.365260 44 H 4.108696 2.313058 6.128135 3.364916 2.072394 45 H 3.472752 3.844701 6.735616 2.717703 2.046492 46 H 4.221845 4.646604 5.538224 2.604086 5.144199 47 H 3.518550 4.379305 6.626881 3.933269 5.938442 48 H 4.646069 3.475183 4.927565 3.337889 5.216111 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428692 6.389692 0.000000 9 N 9.081755 11.159641 7.616889 0.000000 10 C 1.321598 1.358164 5.709061 9.847566 0.000000 11 C 2.203397 1.322046 5.621583 11.239040 2.086615 12 C 2.430501 3.595007 3.343636 9.958968 3.466766 13 C 3.268430 4.342377 2.936233 9.932565 4.233655 14 C 4.599307 5.839094 2.466973 10.019207 5.691046 15 C 5.704434 6.833320 3.156326 10.327280 6.707232 16 C 4.710489 6.397725 1.304289 8.879951 5.968047 17 C 5.996159 8.001308 2.305012 7.760184 7.316625 18 C 5.206892 7.320638 1.376171 6.856120 6.511104 19 C 8.152278 10.289651 6.471215 1.163350 9.004983 20 C 5.574379 7.804137 2.454857 5.389467 6.796863 21 C 6.461372 8.718353 3.724409 4.831537 7.647356 22 C 7.174241 9.428703 4.867729 3.509043 8.249735 23 C 7.105879 9.309535 5.075062 2.592283 8.080176 24 C 6.307394 8.456581 4.238823 3.509302 7.276015 25 C 5.491264 7.665166 2.858263 4.832204 6.594123 26 C 3.957172 4.230304 4.394356 11.253170 4.541218 27 C 4.285904 4.257646 5.157056 11.402369 4.592331 28 C 5.350011 4.781135 6.511977 12.711326 5.402295 29 C 6.050657 5.253951 7.185976 13.809649 6.094364 30 C 5.822832 5.227397 6.663073 13.695299 6.055135 31 C 4.845983 4.735300 5.331353 12.482857 5.328950 32 H 2.100625 2.150666 6.334749 9.547849 1.081667 33 H 3.230929 2.150416 6.103828 12.181904 3.146738 34 H 3.243115 4.991784 1.871850 8.084174 4.357740 35 H 5.084458 6.085138 3.317763 10.924885 6.118959 36 H 6.860088 8.892983 3.349006 7.722099 8.169907 37 H 6.823494 9.041537 4.066001 5.637485 8.039295 38 H 7.994585 10.235012 5.828119 3.490093 9.041250 39 H 6.580000 8.606352 4.881070 3.490951 7.420906 40 H 5.109784 7.162056 2.511455 5.648263 6.180128 41 H 4.072172 4.329047 4.902321 10.586734 4.387524 42 H 6.987799 5.959476 8.262294 14.807522 6.901787 43 H 6.627949 5.917274 7.425745 14.614049 6.839212 44 H 3.262680 3.967534 4.052628 10.891568 4.125050 45 H 2.527359 4.201095 2.745523 9.134495 3.762622 46 H 5.591147 6.853134 2.959125 9.580185 6.575816 47 H 6.617722 7.836890 3.472847 10.541526 7.685004 48 H 6.028954 6.810024 4.157514 11.270935 6.880138 11 12 13 14 15 11 C 0.000000 12 C 2.515770 0.000000 13 C 3.324623 1.554222 0.000000 14 C 4.741729 2.544915 1.562861 0.000000 15 C 5.811140 3.913760 2.553551 1.532996 0.000000 16 C 5.413854 2.953154 2.505731 1.501884 2.481028 17 C 7.162726 4.732634 4.781301 3.914689 4.691840 18 C 6.619511 4.331705 4.226563 3.661955 4.345264 19 C 10.280832 8.883315 8.850637 8.888963 9.227985 20 C 7.321069 5.299350 5.225550 4.916097 5.463664 21 C 8.295329 6.323308 6.462097 6.129646 6.763730 22 C 9.166616 7.399329 7.522789 7.323874 7.871944 23 C 9.169392 7.597785 7.555066 7.514598 7.902858 24 C 8.298000 6.772616 6.532885 6.569563 6.831066 25 C 7.331712 5.582487 5.284253 5.209775 5.523469 26 C 3.187087 2.502824 1.520208 2.534757 3.001391 27 C 3.557525 3.558762 2.529381 3.631773 3.688131 28 C 4.185422 4.691575 3.804258 4.784195 4.697682 29 C 4.494113 5.048805 4.347020 5.135731 5.138168 30 C 4.200489 4.366724 3.844402 4.425720 4.666246 31 C 3.551853 3.092124 2.557076 3.118734 3.625089 32 H 3.131246 4.454039 5.157534 6.595832 7.552590 33 H 1.080664 2.847595 3.526540 4.801368 5.821348 34 H 4.364771 2.663514 1.921355 2.472137 3.048941 35 H 4.863016 2.745063 2.170144 1.093044 2.158205 36 H 8.081079 5.685929 5.840123 4.953268 5.697658 37 H 8.534795 6.468547 6.753649 6.299214 7.052480 38 H 9.998028 8.253986 8.482702 8.257836 8.857735 39 H 8.554727 7.242259 6.880389 7.045076 7.164530 40 H 6.798251 5.117242 4.578750 4.582196 4.735968 41 H 3.863789 3.802592 2.722958 3.875166 3.838183 42 H 5.318116 6.093951 5.431341 6.189490 6.109502 43 H 4.863854 5.049452 4.694524 5.099558 5.379639 44 H 2.727857 1.090508 2.193505 2.811131 4.225803 45 H 3.309892 1.091115 2.181703 2.753220 4.188195 46 H 5.988432 4.210901 2.772399 2.166508 1.092399 47 H 6.772871 4.711506 3.507575 2.172276 1.092945 48 H 5.768976 4.233586 2.815853 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726414 6.610153 5.692775 0.000000 20 C 3.590448 2.535615 1.466761 4.226117 0.000000 21 C 4.716928 3.032162 2.500745 3.716796 1.403202 22 C 5.971899 4.410160 3.771767 2.451249 2.424116 23 C 6.314501 5.205639 4.263852 1.428932 2.797185 24 C 5.532192 4.942877 3.760028 2.451194 2.424733 25 C 4.148585 3.760436 2.481918 3.717146 1.402993 26 C 3.850545 6.217395 5.715597 10.202030 6.705087 27 C 4.868775 7.214292 6.515892 10.419003 7.308427 28 C 6.129093 8.515550 7.875194 11.751053 8.693010 29 C 6.577134 8.977061 8.523961 12.809238 9.494923 30 C 5.864793 8.201907 7.933823 12.641617 9.044844 31 C 4.514014 6.830176 6.574583 11.406405 7.713088 32 H 6.758732 7.926906 7.031340 8.801011 7.105764 33 H 5.676862 7.564037 7.156357 11.193166 8.008740 34 H 2.412583 4.131548 3.108343 7.020821 3.706415 35 H 2.121051 4.272452 4.332268 9.781109 5.694181 36 H 3.491443 1.081058 2.215521 6.611643 2.942263 37 H 4.824476 2.746886 2.727972 4.584403 2.163214 38 H 6.862374 5.077629 4.648240 2.673125 3.409001 39 H 6.175217 5.882381 4.631248 2.673439 3.409764 40 H 3.766964 4.026877 2.681386 4.593311 2.152999 41 H 4.889194 7.110242 6.236237 9.646779 6.839683 42 H 7.644926 10.048579 9.603925 13.824358 10.567538 43 H 6.510093 8.765731 8.639058 13.542075 9.826074 44 H 3.359270 5.080048 4.953176 9.799764 6.063410 45 H 2.559121 3.872548 3.486212 8.044692 4.415629 46 H 2.756283 4.797756 4.168790 8.517900 5.050189 47 H 2.702931 4.532669 4.420977 9.432966 5.596820 48 H 3.435155 5.726841 5.396879 10.189243 6.502772 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411227 1.403059 0.000000 24 C 2.793545 2.431378 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967969 8.999634 8.949171 7.849391 6.649535 27 C 8.626939 9.520537 9.268550 8.057357 6.989110 28 C 10.013236 10.904838 10.627421 9.395439 8.354290 29 C 10.780179 11.772917 11.622207 10.444005 9.319463 30 C 10.267455 11.363556 11.376839 10.291312 9.073645 31 C 8.911892 10.034645 10.110747 9.076583 7.823976 32 H 7.865424 8.297467 8.021036 7.270897 6.783144 33 H 9.012753 9.970617 10.030413 9.139890 8.091202 34 H 5.029797 5.920520 5.767946 4.661180 3.470794 35 H 6.797955 8.064100 8.383657 7.524503 6.151330 36 H 2.940046 4.261538 5.278859 5.290426 4.290534 37 H 1.085433 2.135516 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144950 1.084695 41 H 8.174244 8.951511 8.567811 7.305558 6.341036 42 H 11.858745 12.839022 12.658806 11.460793 10.359806 43 H 11.003312 12.152293 12.248382 11.207904 9.956667 44 H 7.008972 8.164311 8.484993 7.726785 6.498043 45 H 5.334370 6.431904 6.740065 6.042511 4.861868 46 H 6.414693 7.393625 7.255636 6.089186 4.861864 47 H 6.811108 7.960427 8.092333 7.110059 5.798240 48 H 7.818068 8.910432 8.888888 7.764416 6.488259 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789203 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507264 5.412173 6.187477 6.972780 7.047320 33 H 3.029418 3.508814 3.876260 3.858912 3.416966 34 H 3.192587 3.612349 4.998957 5.878807 5.632094 35 H 2.761868 4.048084 5.009127 5.062327 4.101985 36 H 7.271813 8.289961 9.586954 10.019029 9.199575 37 H 8.272351 9.073369 10.446754 11.099618 10.461935 38 H 9.975250 10.539577 11.924867 12.764227 12.310571 39 H 8.075260 8.096828 9.378980 10.520026 10.510162 40 H 5.840304 6.067390 7.410413 8.422137 8.265144 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383488 2.165421 1.084906 44 H 2.739431 3.977596 4.907966 4.960373 4.030948 45 H 3.453173 4.465094 5.683940 6.108618 5.413811 46 H 3.330034 3.685495 4.786084 5.491238 5.257726 47 H 4.009207 4.748961 5.679616 6.002469 5.433547 48 H 2.665092 3.207631 3.966948 4.283537 3.885936 31 32 33 34 35 31 C 0.000000 32 H 6.363696 0.000000 33 H 2.966031 4.162851 0.000000 34 H 4.428286 4.985638 4.936327 0.000000 35 H 2.822196 7.099959 4.713774 3.478328 0.000000 36 H 7.829354 8.732006 8.488214 5.171440 5.219358 37 H 9.082482 8.325781 9.186834 5.558675 6.815438 38 H 10.966868 9.046358 10.806814 6.942778 8.936763 39 H 9.374295 7.324029 9.421197 4.961542 8.060671 40 H 7.073783 6.435855 7.515862 2.703061 5.604246 41 H 3.371248 5.057567 4.094095 3.176228 4.531430 42 H 3.392062 7.729870 4.620961 6.934222 6.071512 43 H 2.137773 7.851763 3.940315 6.552803 4.572824 44 H 2.797360 5.163324 2.684241 3.641853 2.564908 45 H 4.096420 4.613601 3.793021 2.552825 3.055644 46 H 4.260105 7.310221 6.158675 2.615570 3.063796 47 H 4.433334 8.529888 6.745869 3.862378 2.517328 48 H 3.079620 7.764982 5.621539 3.717256 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324857 0.000000 38 H 4.726966 2.462525 0.000000 39 H 6.304203 4.963924 4.307898 0.000000 40 H 4.757353 4.302272 4.962781 2.477742 0.000000 41 H 8.185446 8.731981 9.991564 7.243214 5.377453 42 H 11.087162 12.184142 13.834814 11.494580 9.442855 43 H 9.714938 11.114590 13.068604 11.478527 9.188245 44 H 5.965957 7.011559 8.965266 8.253418 6.074702 45 H 4.771305 5.428301 7.243952 6.627399 4.575237 46 H 5.813994 6.860851 8.424721 6.308638 3.967728 47 H 5.432696 7.011850 8.900475 7.515342 5.116990 48 H 6.732080 8.111635 9.907423 8.018030 5.634594 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465625 5.956988 4.509845 0.000000 45 H 4.539652 7.164245 6.067675 1.773165 0.000000 46 H 3.523846 6.455152 6.092755 4.758789 4.400553 47 H 4.916984 6.925715 6.014405 4.911372 4.844930 48 H 3.563092 5.188420 4.586176 4.420196 4.745674 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327058 0.0737500 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8660713635 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8116648739 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= 0.000022 0.000003 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 549. 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 3.55D-15 for 3571. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2355 79. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000208 -0.000002988 -0.000001912 2 9 -0.000000525 -0.000001600 -0.000000812 3 9 0.000002006 0.000002643 0.000001361 4 8 0.000000615 0.000000632 0.000000626 5 7 -0.000001961 0.000000404 0.000000918 6 7 -0.000002496 0.000001620 0.000001359 7 7 -0.000002744 0.000002239 0.000002098 8 7 0.000000582 -0.000000883 -0.000000641 9 7 0.000000175 0.000001963 0.000001279 10 6 -0.000002663 0.000002279 0.000001695 11 6 -0.000002271 0.000001172 0.000001043 12 6 -0.000001421 -0.000000233 0.000000066 13 6 0.000000088 -0.000000252 -0.000000080 14 6 0.000000776 -0.000001284 -0.000000994 15 6 0.000002310 -0.000001266 -0.000001255 16 6 0.000000379 -0.000001513 -0.000001044 17 6 -0.000000297 -0.000002586 -0.000001464 18 6 -0.000000054 -0.000001370 -0.000000993 19 6 0.000000033 0.000001402 0.000000831 20 6 0.000000026 -0.000000686 -0.000000485 21 6 -0.000000677 -0.000001102 -0.000000434 22 6 -0.000000845 -0.000000298 -0.000000085 23 6 0.000000212 0.000000660 0.000000373 24 6 0.000000840 0.000001090 0.000000535 25 6 0.000000786 0.000000438 0.000000121 26 6 0.000000450 0.000000201 -0.000000048 27 6 0.000001092 0.000001284 0.000000624 28 6 0.000001699 0.000001540 0.000000577 29 6 0.000001041 0.000000866 0.000000409 30 6 0.000000379 -0.000000196 -0.000000223 31 6 0.000000285 -0.000000597 -0.000000401 32 1 -0.000003049 0.000003035 0.000002492 33 1 -0.000002337 0.000000685 0.000000801 34 1 0.000000484 0.000000575 0.000000050 35 1 0.000000373 -0.000001966 -0.000001331 36 1 -0.000000750 -0.000003130 -0.000001903 37 1 -0.000001294 -0.000001905 -0.000000972 38 1 -0.000001240 -0.000000689 -0.000000209 39 1 0.000001381 0.000001943 0.000000969 40 1 0.000001341 0.000000699 0.000000228 41 1 0.000001458 0.000001853 0.000000894 42 1 0.000001381 0.000001145 0.000000450 43 1 0.000000179 -0.000000818 -0.000000553 44 1 -0.000001834 -0.000001011 -0.000000296 45 1 -0.000001718 -0.000000710 -0.000000142 46 1 0.000002693 -0.000000423 -0.000000757 47 1 0.000002733 -0.000001900 -0.000001701 48 1 0.000002590 -0.000000960 -0.000001066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003130 RMS 0.000001348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000296 RMS 0.000000058 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= -5.46D-11 DEPred=-1.32D-11 R= 4.13D+00 Trust test= 4.13D+00 RLast= 8.59D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 258 257 256 255 254 253 252 251 250 249 RFO step: Lambda=-4.29180375D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.39759561D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002359 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 -0.00000 0.00000 -0.00000 -0.00000 3.27922 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R4 2.54429 -0.00000 0.00000 -0.00000 -0.00000 2.54428 R5 2.65515 -0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.84976 -0.00000 0.00000 -0.00000 -0.00000 1.84976 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54119 0.00000 0.00000 0.00000 0.00000 2.54119 R9 2.72580 -0.00000 0.00000 -0.00000 -0.00000 2.72580 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49830 0.00000 0.00000 0.00000 0.00000 2.49830 R13 2.46475 0.00000 0.00000 0.00000 0.00000 2.46475 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06076 0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 -0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06555 -0.00000 0.00000 0.00000 0.00000 2.06555 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70029 -0.00000 0.00000 -0.00000 -0.00000 2.70029 R33 2.65167 0.00000 0.00000 0.00000 0.00000 2.65167 R34 2.65127 0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65140 0.00000 0.00000 0.00000 0.00000 2.65140 R38 2.05055 0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64971 0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 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 1.56443 -0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85047 -0.00000 0.00000 -0.00000 -0.00000 1.85047 A3 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11244 -0.00000 0.00000 -0.00000 -0.00000 2.11243 A5 2.25108 0.00000 0.00000 0.00000 0.00000 2.25108 A6 1.78642 0.00000 0.00000 0.00000 0.00000 1.78642 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96125 -0.00000 0.00000 -0.00000 -0.00000 1.96125 A9 2.01067 0.00000 0.00000 -0.00000 -0.00000 2.01067 A10 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A11 2.15103 0.00000 0.00000 0.00000 0.00000 2.15103 A12 1.92756 -0.00000 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 1.94258 0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90267 0.00000 0.00000 0.00000 0.00000 1.90267 A17 1.86640 0.00000 0.00000 -0.00000 -0.00000 1.86640 A18 1.93474 -0.00000 0.00000 0.00000 0.00000 1.93475 A19 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89779 0.00000 0.00000 0.00000 0.00000 1.89779 A21 1.91674 -0.00000 0.00000 -0.00000 -0.00000 1.91674 A22 1.93029 -0.00000 0.00000 0.00000 0.00000 1.93029 A23 1.87349 0.00000 0.00000 0.00000 0.00000 1.87349 A24 1.91044 0.00000 0.00000 0.00000 0.00000 1.91044 A25 1.90219 -0.00000 0.00000 0.00000 0.00000 1.90219 A26 1.93024 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A27 1.93973 0.00000 0.00000 0.00000 0.00000 1.93973 A28 1.91418 -0.00000 0.00000 -0.00000 -0.00000 1.91418 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91405 0.00000 0.00000 0.00000 0.00000 1.91405 A31 1.90935 -0.00000 0.00000 0.00000 0.00000 1.90935 A32 1.89582 0.00000 0.00000 -0.00000 -0.00000 1.89582 A33 1.92139 0.00000 0.00000 -0.00000 -0.00000 1.92139 A34 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A35 1.92829 0.00000 0.00000 -0.00000 -0.00000 1.92829 A36 1.89764 0.00000 0.00000 0.00000 0.00000 1.89764 A37 1.89452 0.00000 0.00000 0.00000 0.00000 1.89452 A38 1.89240 0.00000 0.00000 0.00000 0.00000 1.89240 A39 1.98203 0.00000 0.00000 0.00000 0.00000 1.98203 A40 2.15582 -0.00000 0.00000 -0.00000 -0.00000 2.15581 A41 2.14534 -0.00000 0.00000 0.00000 0.00000 2.14534 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10815 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A44 2.24822 0.00000 0.00000 0.00000 0.00000 2.24822 A45 1.99045 0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08372 -0.00000 0.00000 0.00000 0.00000 2.08372 A47 2.20895 -0.00000 0.00000 -0.00000 -0.00000 2.20894 A48 2.11562 -0.00000 0.00000 -0.00000 -0.00000 2.11562 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07813 -0.00000 0.00000 -0.00000 -0.00000 2.07813 A51 2.10696 0.00000 0.00000 0.00000 0.00000 2.10696 A52 2.09791 0.00000 0.00000 0.00000 0.00000 2.09791 A53 2.07814 -0.00000 0.00000 -0.00000 -0.00000 2.07814 A54 2.08860 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A55 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A56 2.09302 0.00000 0.00000 -0.00000 -0.00000 2.09302 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09348 0.00000 0.00000 0.00000 0.00000 2.09348 A59 2.09722 0.00000 0.00000 -0.00000 -0.00000 2.09722 A60 2.08824 -0.00000 0.00000 -0.00000 -0.00000 2.08824 A61 2.09302 0.00000 0.00000 0.00000 0.00000 2.09302 A62 2.10192 -0.00000 0.00000 -0.00000 -0.00000 2.10192 A63 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A64 2.08254 0.00000 0.00000 0.00000 0.00000 2.08254 A65 2.09345 -0.00000 0.00000 -0.00000 -0.00000 2.09345 A66 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A67 2.13671 -0.00000 0.00000 -0.00000 -0.00000 2.13671 A68 2.04572 0.00000 0.00000 0.00000 0.00000 2.04572 A69 2.09382 -0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08747 0.00000 0.00000 0.00000 0.00000 2.08747 A71 2.10189 -0.00000 0.00000 -0.00000 -0.00000 2.10189 A72 2.07048 0.00000 0.00000 0.00000 0.00000 2.07048 A73 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A74 2.13573 -0.00000 0.00000 -0.00000 -0.00000 2.13573 A75 2.06327 0.00000 0.00000 0.00000 0.00000 2.06327 A76 2.10042 -0.00000 0.00000 -0.00000 -0.00000 2.10042 A77 2.11950 -0.00000 0.00000 -0.00000 -0.00000 2.11950 A78 2.08233 -0.00000 0.00000 -0.00000 -0.00000 2.08233 A79 2.11930 0.00000 0.00000 -0.00000 -0.00000 2.11929 A80 2.08156 0.00000 0.00000 0.00000 0.00000 2.08156 A81 2.08326 -0.00000 0.00000 -0.00000 -0.00000 2.08326 A82 2.05437 0.00000 0.00000 0.00000 0.00000 2.05437 A83 2.14550 0.00000 0.00000 0.00000 0.00000 2.14550 A84 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14206 -0.00000 0.00000 -0.00000 -0.00000 3.14206 D1 0.00074 -0.00000 0.00000 -0.00000 -0.00000 0.00074 D2 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D3 0.00746 0.00000 0.00000 0.00000 0.00000 0.00746 D4 -3.10984 0.00000 0.00000 -0.00000 -0.00000 -3.10984 D5 1.28385 0.00000 0.00000 -0.00000 -0.00000 1.28385 D6 -0.82652 -0.00000 0.00000 0.00000 0.00000 -0.82652 D7 -2.93370 0.00000 0.00000 0.00000 0.00000 -2.93370 D8 0.00848 -0.00000 0.00000 -0.00000 -0.00000 0.00848 D9 3.06138 -0.00000 0.00000 0.00000 0.00000 3.06138 D10 -0.01004 -0.00000 0.00000 0.00000 0.00000 -0.01004 D11 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D12 -3.05384 -0.00000 0.00000 -0.00000 -0.00000 -3.05385 D13 0.09595 -0.00000 0.00000 -0.00000 -0.00000 0.09595 D14 -1.55450 -0.00000 0.00000 -0.00002 -0.00002 -1.55453 D15 2.58924 -0.00000 0.00000 -0.00003 -0.00003 2.58921 D16 0.54035 -0.00000 0.00000 -0.00003 -0.00003 0.54032 D17 1.47965 -0.00000 0.00000 -0.00002 -0.00002 1.47963 D18 -0.65979 -0.00000 0.00000 -0.00002 -0.00002 -0.65982 D19 -2.70869 -0.00000 0.00000 -0.00002 -0.00002 -2.70871 D20 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00449 D21 3.12921 -0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D23 -3.13479 0.00000 0.00000 -0.00000 -0.00000 -3.13479 D24 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D25 3.13966 0.00000 0.00000 0.00000 0.00000 3.13966 D26 -0.00881 0.00000 0.00000 0.00000 0.00000 -0.00881 D27 3.13451 0.00000 0.00000 0.00000 0.00000 3.13451 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13811 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.322695D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995441 7.984301 6.706313 2 9 0 -2.014304 10.796742 2.824213 3 9 0 2.463721 9.476347 0.054264 4 8 0 1.049214 8.394200 4.507365 5 7 0 1.083040 11.160032 5.095515 6 7 0 2.108686 10.875574 5.924569 7 7 0 2.700881 12.490029 4.453941 8 7 0 -0.529429 7.361502 6.476603 9 7 0 3.814988 4.264236 11.912594 10 6 0 3.051103 11.699980 5.501689 11 6 0 1.454089 12.114982 4.224473 12 6 0 -0.144469 10.404112 5.144603 13 6 0 -0.084091 9.167664 4.204839 14 6 0 -1.387653 8.322022 4.372603 15 6 0 -1.376628 7.099757 3.447387 16 6 0 -1.519681 7.874242 5.800089 17 6 0 -2.201414 7.296721 8.061958 18 6 0 -0.888167 7.035724 7.764633 19 6 0 3.016089 4.736459 11.211060 20 6 0 0.111764 6.450627 8.664181 21 6 0 -0.089864 6.417289 10.052422 22 6 0 0.857262 5.852835 10.892009 23 6 0 2.034530 5.316024 10.349379 24 6 0 2.251862 5.351053 8.964600 25 6 0 1.295157 5.914815 8.134203 26 6 0 0.062854 9.644522 2.768856 27 6 0 1.203641 9.323506 2.033380 28 6 0 1.350558 9.800487 0.738760 29 6 0 0.394166 10.599680 0.128421 30 6 0 -0.749353 10.926287 0.851617 31 6 0 -0.894020 10.448223 2.145028 32 1 0 4.024359 11.736124 5.972295 33 1 0 0.792820 12.501725 3.462247 34 1 0 0.850015 7.941970 5.352324 35 1 0 -2.242499 8.956747 4.125402 36 1 0 -2.739547 7.104413 8.979627 37 1 0 -0.985692 6.851838 10.484653 38 1 0 0.697473 5.832386 11.965092 39 1 0 3.163835 4.934676 8.549075 40 1 0 1.454576 5.937078 7.061519 41 1 0 1.972600 8.706125 2.481031 42 1 0 0.543372 10.955651 -0.885236 43 1 0 -1.529831 11.547840 0.425534 44 1 0 -0.974922 11.057098 4.874115 45 1 0 -0.276432 10.078955 6.177749 46 1 0 -0.498371 6.482905 3.651088 47 1 0 -2.273730 6.494761 3.601390 48 1 0 -1.346475 7.412750 2.400484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893174 0.000000 3 F 8.733751 5.428514 0.000000 4 O 4.621972 4.241503 4.796038 0.000000 5 N 5.414235 3.858022 5.491383 2.827878 0.000000 6 N 5.917997 5.159212 6.045194 3.047649 1.349147 7 N 7.604133 5.268416 5.338135 4.416636 2.190415 8 N 2.553793 5.229309 7.394454 2.726991 4.351585 9 N 9.344848 12.619546 13.023518 8.918717 10.074131 10 C 7.198477 5.800264 5.913037 3.990541 2.080815 11 C 6.558992 3.965884 5.037102 3.753421 1.344738 12 C 4.052464 3.005770 5.794390 2.422953 1.442429 13 C 4.016675 2.878497 4.879949 1.405044 2.474879 14 C 2.853986 2.985706 5.900306 2.441658 3.831610 15 C 3.744806 3.802982 5.648871 2.946837 5.025150 16 C 1.735287 4.200178 7.172778 2.922451 4.250530 17 C 1.714940 6.302311 9.520369 4.940261 5.874742 18 C 2.541740 6.310403 8.754518 4.026003 5.293370 19 C 8.184113 11.505263 12.134486 7.885886 9.077382 20 C 3.979966 7.583805 9.424297 4.683525 5.988093 21 C 4.700463 8.667761 10.762983 5.996110 6.959902 22 C 6.075073 9.888247 11.539813 6.874523 7.862357 23 C 6.759603 10.151820 11.112240 6.676462 7.915861 24 C 6.290313 9.249867 9.821254 5.529380 7.076736 25 C 4.973014 7.936103 8.907046 4.400203 6.065552 26 C 5.254814 2.375976 3.627872 2.357674 2.958191 27 C 6.423555 3.626432 2.351183 2.647274 3.572680 28 C 7.602495 4.082149 1.346378 4.033713 4.571788 29 C 7.848459 3.620339 2.355936 4.946553 5.045847 30 C 6.926590 2.346917 3.614131 4.796958 4.628496 31 C 5.593943 1.355652 4.073115 3.684536 3.622266 32 H 7.993281 6.874468 6.524207 4.708074 3.122816 33 H 6.729190 3.345744 4.853779 4.246147 2.133525 34 H 4.077083 4.769212 5.746982 0.978850 3.236692 35 H 2.858963 2.265115 6.244410 3.361210 4.105459 36 H 2.451049 7.214457 10.600103 6.001616 6.793125 37 H 4.426897 8.677710 11.295110 6.499823 7.202985 38 H 6.776659 10.749615 12.580378 7.893308 8.701929 39 H 7.115663 9.692831 9.658093 5.724976 7.416997 40 H 4.911206 7.321490 7.914949 3.567277 5.593072 41 H 6.561666 4.514848 2.592999 2.248548 3.694388 42 H 8.887279 4.508544 2.599758 5.991415 6.008527 43 H 7.368515 2.559790 4.514131 5.766998 5.365279 44 H 4.108713 2.313049 6.128133 3.364916 2.072396 45 H 3.472746 3.844687 6.735626 2.717706 2.046491 46 H 4.221842 4.646607 5.538215 2.604089 5.144195 47 H 3.518543 4.379309 6.626869 3.933270 5.938440 48 H 4.646066 3.475189 4.927552 3.337892 5.216116 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428667 6.389667 0.000000 9 N 9.081723 11.159588 7.616890 0.000000 10 C 1.321598 1.358164 5.709033 9.847512 0.000000 11 C 2.203397 1.322046 5.621566 11.239006 2.086615 12 C 2.430500 3.595007 3.343635 9.958970 3.466765 13 C 3.268440 4.342375 2.936232 9.932568 4.233661 14 C 4.599306 5.839093 2.466974 10.019210 5.691045 15 C 5.704440 6.833320 3.156328 10.327284 6.707236 16 C 4.710471 6.397715 1.304290 8.879952 5.968030 17 C 5.996131 8.001295 2.305012 7.760184 7.316598 18 C 5.206862 7.320614 1.376171 6.856120 6.511071 19 C 8.152245 10.289600 6.471216 1.163350 9.004930 20 C 5.574346 7.804103 2.454857 5.389467 6.796821 21 C 6.461354 8.718337 3.724411 4.831536 7.647330 22 C 7.174220 9.428679 4.867731 3.509043 8.249702 23 C 7.105845 9.309487 5.075063 2.592283 8.080124 24 C 6.307346 8.456514 4.238822 3.509303 7.275947 25 C 5.491215 7.665104 2.858261 4.832204 6.594058 26 C 3.957202 4.230320 4.394356 11.253174 4.541247 27 C 4.285951 4.257665 5.157056 11.402378 4.592376 28 C 5.350064 4.781170 6.511977 12.711336 5.402354 29 C 6.050705 5.253997 7.185975 13.809657 6.094423 30 C 5.822869 5.227441 6.663071 13.695304 6.055183 31 C 4.846009 4.735332 5.331351 12.482860 5.328984 32 H 2.100625 2.150666 6.334716 9.547779 1.081667 33 H 3.230928 2.150416 6.103816 12.181875 3.146738 34 H 3.243108 4.991757 1.871847 8.084178 4.357721 35 H 5.084457 6.085148 3.317764 10.924887 6.118963 36 H 6.860058 8.892972 3.349007 7.722100 8.169878 37 H 6.823488 9.041543 4.066005 5.637484 8.039286 38 H 7.994572 10.235001 5.828121 3.490093 9.041228 39 H 6.579942 8.606266 4.881068 3.490952 7.420822 40 H 5.109722 7.161976 2.511452 5.648263 6.180049 41 H 4.072220 4.329052 4.902321 10.586744 4.387563 42 H 6.987851 5.959528 8.262292 14.807530 6.901852 43 H 6.627982 5.917323 7.425743 14.614052 6.839259 44 H 3.262675 3.967539 4.052636 10.891575 4.125049 45 H 2.527349 4.201093 2.745518 9.134502 3.762615 46 H 5.591154 6.853125 2.959127 9.580190 6.575816 47 H 6.617723 7.836889 3.472848 10.541529 7.685004 48 H 6.028969 6.810032 4.157516 11.270940 6.880153 11 12 13 14 15 11 C 0.000000 12 C 2.515771 0.000000 13 C 3.324615 1.554222 0.000000 14 C 4.741729 2.544915 1.562860 0.000000 15 C 5.811136 3.913761 2.553552 1.532997 0.000000 16 C 5.413849 2.953154 2.505731 1.501884 2.481028 17 C 7.162726 4.732638 4.781303 3.914689 4.691837 18 C 6.619499 4.331707 4.226564 3.661955 4.345263 19 C 10.280800 8.883317 8.850640 8.888965 9.227988 20 C 7.321050 5.299352 5.225551 4.916097 5.463664 21 C 8.295329 6.323324 6.462107 6.129650 6.763728 22 C 9.166609 7.399342 7.522798 7.323878 7.871943 23 C 9.169363 7.597787 7.555069 7.514600 7.902860 24 C 8.297950 6.772605 6.532880 6.569563 6.831072 25 C 7.331665 5.582474 5.284246 5.209774 5.523474 26 C 3.187088 2.502826 1.520208 2.534755 3.001390 27 C 3.557521 3.558767 2.529382 3.631769 3.688125 28 C 4.185428 4.691581 3.804259 4.784191 4.697674 29 C 4.494132 5.048808 4.347020 5.135727 5.138162 30 C 4.200513 4.366724 3.844401 4.425717 4.666243 31 C 3.551872 3.092123 2.557075 3.118733 3.625089 32 H 3.131246 4.454038 5.157542 6.595831 7.552597 33 H 1.080664 2.847597 3.526524 4.801367 5.821338 34 H 4.364743 2.663511 1.921354 2.472135 3.048942 35 H 4.863027 2.745062 2.170143 1.093044 2.158205 36 H 8.081081 5.685935 5.840125 4.953267 5.697654 37 H 8.534815 6.468573 6.753666 6.299220 7.052476 38 H 9.998033 8.254006 8.482715 8.257840 8.857733 39 H 8.554660 7.242240 6.880378 7.045075 7.164538 40 H 6.798186 5.117216 4.578734 4.582193 4.735978 41 H 3.863774 3.802598 2.722959 3.875162 3.838175 42 H 5.318137 6.093954 5.431341 6.189486 6.109495 43 H 4.863884 5.049451 4.694523 5.099556 5.379638 44 H 2.727866 1.090508 2.193506 2.811139 4.225810 45 H 3.309894 1.091115 2.181702 2.753213 4.188190 46 H 5.988419 4.210902 2.772400 2.166508 1.092399 47 H 6.772869 4.711506 3.507575 2.172276 1.092945 48 H 5.768976 4.233587 2.815854 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726415 6.610153 5.692775 0.000000 20 C 3.590448 2.535615 1.466761 4.226117 0.000000 21 C 4.716929 3.032160 2.500745 3.716796 1.403202 22 C 5.971900 4.410158 3.771767 2.451249 2.424116 23 C 6.314502 5.205639 4.263852 1.428932 2.797185 24 C 5.532192 4.942879 3.760028 2.451194 2.424734 25 C 4.148585 3.760438 2.481919 3.717147 1.402993 26 C 3.850543 6.217396 5.715598 10.202034 6.705089 27 C 4.868773 7.214292 6.515894 10.419011 7.308431 28 C 6.129091 8.515550 7.875195 11.751062 8.693013 29 C 6.577131 8.977059 8.523960 12.809244 9.494925 30 C 5.864790 8.201905 7.933823 12.641621 9.044845 31 C 4.514012 6.830176 6.574583 11.406408 7.713088 32 H 6.758711 7.926868 7.031297 8.800942 7.105711 33 H 5.676862 7.564049 7.156354 11.193140 8.008729 34 H 2.412580 4.131547 3.108342 7.020824 3.706416 35 H 2.121051 4.272452 4.332268 9.781110 5.694182 36 H 3.491442 1.081058 2.215522 6.611645 2.942264 37 H 4.824478 2.746881 2.727973 4.584402 2.163215 38 H 6.862376 5.077626 4.648240 2.673125 3.409001 39 H 6.175216 5.882383 4.631249 2.673440 3.409764 40 H 3.766964 4.026881 2.681387 4.593311 2.152999 41 H 4.889193 7.110243 6.236239 9.646788 6.839688 42 H 7.644923 10.048577 9.603924 13.824365 10.567540 43 H 6.510090 8.765729 8.639057 13.542078 9.826074 44 H 3.359280 5.080065 4.953188 9.799771 6.063420 45 H 2.559112 3.872548 3.486212 8.044699 4.415632 46 H 2.756284 4.797752 4.168789 8.517904 5.050190 47 H 2.702931 4.532663 4.420975 9.432968 5.596819 48 H 3.435156 5.726838 5.396878 10.189247 6.502773 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411227 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967979 8.999644 8.949175 7.849386 6.649529 27 C 8.626951 9.520549 9.268556 8.057354 6.989105 28 C 10.013249 10.904851 10.627428 9.395438 8.354286 29 C 10.780189 11.772928 11.622212 10.444002 9.319458 30 C 10.267463 11.363565 11.376842 10.291307 9.073639 31 C 8.911900 10.034653 10.110749 9.076578 7.823969 32 H 7.865384 8.297420 8.020970 7.270815 6.783068 33 H 9.012762 9.970619 10.030390 9.139846 8.091161 34 H 5.029806 5.920528 5.767948 4.661176 3.470787 35 H 6.797959 8.064103 8.383658 7.524502 6.151328 36 H 2.940043 4.261536 5.278861 5.290431 4.290539 37 H 1.085433 2.135515 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144949 1.084694 41 H 8.174257 8.951525 8.567819 7.305557 6.341032 42 H 11.858755 12.839033 12.658812 11.460790 10.359801 43 H 11.003319 12.152300 12.248384 11.207900 9.956661 44 H 7.008995 8.164331 8.485001 7.726781 6.498038 45 H 5.334388 6.431920 6.740071 6.042505 4.861858 46 H 6.414691 7.393624 7.255639 6.089194 4.861871 47 H 6.811100 7.960421 8.092334 7.110068 5.798248 48 H 7.818067 8.910432 8.888892 7.764422 6.488264 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507299 5.412229 6.187552 6.972853 7.047376 33 H 3.029398 3.508776 3.876228 3.858898 3.416971 34 H 3.192587 3.612351 4.998960 5.878808 5.632094 35 H 2.761866 4.048080 5.009122 5.062321 4.101980 36 H 7.271814 8.289961 9.586953 10.019027 9.199573 37 H 8.272367 9.073387 10.446771 11.099634 10.461949 38 H 9.975263 10.539594 11.924885 12.764242 12.310583 39 H 8.075250 8.096819 9.378972 10.520017 10.510153 40 H 5.840290 6.067375 7.410400 8.422124 8.265131 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383489 2.165420 1.084906 44 H 2.739428 3.977594 4.907963 4.960368 4.030941 45 H 3.453173 4.465100 5.683947 6.108619 5.413807 46 H 3.330034 3.685490 4.786078 5.491233 5.257725 47 H 4.009206 4.748954 5.679607 6.002461 5.433544 48 H 2.665091 3.207623 3.966939 4.283529 3.885934 31 32 33 34 35 31 C 0.000000 32 H 6.363734 0.000000 33 H 2.966035 4.162851 0.000000 34 H 4.428285 4.985622 4.936296 0.000000 35 H 2.822194 7.099961 4.713789 3.478325 0.000000 36 H 7.829353 8.731965 8.488231 5.171439 5.219358 37 H 9.082496 8.325757 9.186866 5.558688 6.815444 38 H 10.966880 9.046320 10.806828 6.942789 8.936767 39 H 9.374284 7.323933 9.421133 4.961532 8.060669 40 H 7.073769 6.435769 7.515801 2.703042 5.604243 41 H 3.371248 5.057621 4.094049 3.176232 4.531426 42 H 3.392061 7.729951 4.620950 6.934223 6.071506 43 H 2.137773 7.851818 3.940334 6.552803 4.572820 44 H 2.797354 5.163322 2.684256 3.641854 2.564916 45 H 4.096414 4.613591 3.793028 2.552825 3.055633 46 H 4.260105 7.310225 6.158654 2.615572 3.063796 47 H 4.433334 8.529888 6.745866 3.862378 2.517328 48 H 3.079622 7.765002 5.621529 3.717257 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324845 0.000000 38 H 4.726961 2.462525 0.000000 39 H 6.304209 4.963924 4.307898 0.000000 40 H 4.757361 4.302272 4.962781 2.477741 0.000000 41 H 8.185448 8.732001 9.991583 7.243206 5.377438 42 H 11.087160 12.184157 13.834830 11.494572 9.442843 43 H 9.714935 11.114603 13.068615 11.478517 9.188233 44 H 5.965974 7.011595 8.965293 8.253405 6.074685 45 H 4.771305 5.428329 7.243975 6.627385 4.575214 46 H 5.813990 6.860846 8.424719 6.308649 3.967741 47 H 5.432688 7.011837 8.900466 7.515355 5.117007 48 H 6.732076 8.111633 9.907422 8.018038 5.634602 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465625 5.956982 4.509837 0.000000 45 H 4.539662 7.164247 6.067670 1.773165 0.000000 46 H 3.523838 6.455146 6.092755 4.758795 4.400551 47 H 4.916976 6.925707 6.014404 4.911379 4.844922 48 H 3.563084 5.188412 4.586176 4.420201 4.745669 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327057 0.0737501 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8659724417 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8115659987 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= -0.000022 -0.000003 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3119. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2259 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3119. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3421 1023. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000225 -0.000003045 -0.000001852 2 9 -0.000000496 -0.000001581 -0.000001044 3 9 0.000002217 0.000002615 0.000001232 4 8 0.000000632 0.000000879 0.000000092 5 7 -0.000002124 0.000000980 0.000000699 6 7 -0.000002000 0.000001246 0.000001268 7 7 -0.000002903 0.000002094 0.000001675 8 7 0.000000292 -0.000000894 -0.000000646 9 7 0.000000079 0.000001984 0.000001189 10 6 -0.000002772 0.000002316 0.000002201 11 6 -0.000002482 0.000001090 0.000001250 12 6 -0.000001428 -0.000000478 -0.000000003 13 6 0.000000175 -0.000000074 -0.000000174 14 6 0.000000739 -0.000001311 -0.000000929 15 6 0.000002283 -0.000001027 -0.000001027 16 6 0.000000356 -0.000001737 -0.000001159 17 6 -0.000000433 -0.000002509 -0.000001648 18 6 0.000000088 -0.000001404 -0.000000783 19 6 0.000000181 0.000001400 0.000000916 20 6 0.000000030 -0.000000667 -0.000000386 21 6 -0.000000712 -0.000001014 -0.000000664 22 6 -0.000000495 -0.000000465 -0.000000161 23 6 -0.000000052 0.000000740 0.000000491 24 6 0.000000757 0.000001099 0.000000571 25 6 0.000000751 0.000000380 0.000000123 26 6 0.000000568 0.000000151 0.000000102 27 6 0.000001250 0.000001231 0.000000563 28 6 0.000001241 0.000001620 0.000000905 29 6 0.000001197 0.000000854 0.000000290 30 6 0.000000524 -0.000000243 -0.000000219 31 6 0.000000041 -0.000000478 -0.000000348 32 1 -0.000002958 0.000003072 0.000002473 33 1 -0.000002256 0.000000699 0.000000903 34 1 0.000000619 0.000000334 0.000000328 35 1 0.000000335 -0.000002006 -0.000001321 36 1 -0.000000645 -0.000003157 -0.000001852 37 1 -0.000001299 -0.000001863 -0.000000964 38 1 -0.000001224 -0.000000672 -0.000000217 39 1 0.000001373 0.000001920 0.000000998 40 1 0.000001319 0.000000716 0.000000197 41 1 0.000001455 0.000001830 0.000000935 42 1 0.000001350 0.000001137 0.000000515 43 1 0.000000131 -0.000000816 -0.000000543 44 1 -0.000001828 -0.000001036 -0.000000344 45 1 -0.000001697 -0.000000544 -0.000000046 46 1 0.000002726 -0.000000441 -0.000000763 47 1 0.000002720 -0.000001963 -0.000001735 48 1 0.000002603 -0.000000963 -0.000001089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003157 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000332 RMS 0.000000060 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= 7.00D-11 DEPred=-1.32D-11 R=-5.29D+00 Trust test=-5.29D+00 RLast= 8.56D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 259 258 257 256 255 254 253 252 251 250 RFO step: Lambda=-4.55929921D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.39759522D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002363 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 0.00000 0.00000 0.00000 0.00000 3.27922 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R4 2.54428 0.00000 0.00000 0.00000 0.00000 2.54429 R5 2.65515 0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.84976 0.00000 0.00000 0.00000 0.00000 1.84976 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54119 -0.00000 0.00000 -0.00000 -0.00000 2.54119 R9 2.72580 0.00000 0.00000 -0.00000 -0.00000 2.72580 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49830 -0.00000 0.00000 -0.00000 -0.00000 2.49830 R13 2.46475 -0.00000 0.00000 -0.00000 -0.00000 2.46475 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06076 -0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70029 0.00000 0.00000 0.00000 0.00000 2.70029 R33 2.65167 -0.00000 0.00000 -0.00000 -0.00000 2.65167 R34 2.65127 -0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65140 -0.00000 0.00000 -0.00000 -0.00000 2.65140 R38 2.05055 -0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64971 -0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 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 1.56443 0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85047 0.00000 0.00000 0.00000 0.00000 1.85047 A3 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11243 0.00000 0.00000 0.00000 0.00000 2.11244 A5 2.25108 -0.00000 0.00000 -0.00000 -0.00000 2.25108 A6 1.78642 -0.00000 0.00000 -0.00000 -0.00000 1.78642 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96125 0.00000 0.00000 0.00000 0.00000 1.96125 A9 2.01067 -0.00000 0.00000 0.00000 0.00000 2.01067 A10 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15103 -0.00000 0.00000 -0.00000 -0.00000 2.15103 A12 1.92756 0.00000 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 1.94258 -0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90267 -0.00000 0.00000 -0.00000 -0.00000 1.90267 A17 1.86640 -0.00000 0.00000 0.00000 0.00000 1.86640 A18 1.93475 0.00000 0.00000 -0.00000 -0.00000 1.93474 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89779 -0.00000 0.00000 -0.00000 -0.00000 1.89779 A21 1.91674 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.338161D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995441 7.984301 6.706316 2 9 0 -2.014302 10.796734 2.824209 3 9 0 2.463745 9.476362 0.054286 4 8 0 1.049215 8.394194 4.507369 5 7 0 1.083032 11.160040 5.095507 6 7 0 2.108702 10.875576 5.924530 7 7 0 2.700846 12.490061 4.453914 8 7 0 -0.529432 7.361494 6.476605 9 7 0 3.814983 4.264222 11.912592 10 6 0 3.051101 11.699998 5.501641 11 6 0 1.454051 12.115007 4.224471 12 6 0 -0.144468 10.404107 5.144609 13 6 0 -0.084089 9.167660 4.204844 14 6 0 -1.387653 8.322018 4.372606 15 6 0 -1.376625 7.099754 3.447388 16 6 0 -1.519683 7.874236 5.800091 17 6 0 -2.201415 7.296722 8.061962 18 6 0 -0.888169 7.035720 7.764636 19 6 0 3.016084 4.736447 11.211059 20 6 0 0.111761 6.450621 8.664184 21 6 0 -0.089854 6.417307 10.052426 22 6 0 0.857271 5.852851 10.892013 23 6 0 2.034526 5.316014 10.349379 24 6 0 2.251845 5.351020 8.964598 25 6 0 1.295141 5.914785 8.134202 26 6 0 0.062860 9.644520 2.768862 27 6 0 1.203653 9.323510 2.033393 28 6 0 1.350576 9.800495 0.738775 29 6 0 0.394185 10.599687 0.128432 30 6 0 -0.749339 10.926287 0.851622 31 6 0 -0.894014 10.448220 2.145031 32 1 0 4.024368 11.736143 5.972222 33 1 0 0.792760 12.501757 3.462269 34 1 0 0.850016 7.941962 5.352327 35 1 0 -2.242498 8.956743 4.125404 36 1 0 -2.739546 7.104416 8.979633 37 1 0 -0.985672 6.851877 10.484659 38 1 0 0.697492 5.832420 11.965097 39 1 0 3.163807 4.934623 8.549071 40 1 0 1.454550 5.937030 7.061515 41 1 0 1.972611 8.706132 2.481048 42 1 0 0.543397 10.955661 -0.885223 43 1 0 -1.529817 11.547838 0.425535 44 1 0 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6.302313 9.520370 4.940261 5.874749 18 C 2.541740 6.310406 8.754517 4.026003 5.293383 19 C 8.184113 11.505265 12.134475 7.885883 9.077402 20 C 3.979965 7.583808 9.424292 4.683525 5.988109 21 C 4.700464 8.667757 10.762969 5.996101 6.959901 22 C 6.075074 9.888244 11.539798 6.874514 7.862360 23 C 6.759603 10.151822 11.112231 6.676460 7.915880 24 C 6.290311 9.249875 9.821253 5.529386 7.076772 25 C 4.973013 7.936112 8.907049 4.400212 6.065588 26 C 5.254815 2.375976 3.627872 2.357672 2.958180 27 C 6.423557 3.626433 2.351183 2.647270 3.572665 28 C 7.602498 4.082148 1.346378 4.033708 4.571767 29 C 7.848463 3.620339 2.355936 4.946550 5.045824 30 C 6.926594 2.346916 3.614131 4.796956 4.628476 31 C 5.593945 1.355652 4.073115 3.684535 3.622252 32 H 7.993306 6.874447 6.524119 4.708073 3.122816 33 H 6.729169 3.345717 4.853819 4.246184 2.133525 34 H 4.077085 4.769216 5.746977 0.978850 3.236708 35 H 2.858964 2.265116 6.244417 3.361210 4.105456 36 H 2.451050 7.214460 10.600103 6.001615 6.793130 37 H 4.426899 8.677700 11.295092 6.499808 7.202969 38 H 6.776661 10.749609 12.580358 7.893295 8.701922 39 H 7.115661 9.692844 9.658098 5.724988 7.417045 40 H 4.911202 7.321504 7.914961 3.567298 5.593125 41 H 6.561667 4.514848 2.592999 2.248542 3.694376 42 H 8.887284 4.508543 2.599758 5.991411 6.008503 43 H 7.368519 2.559789 4.514131 5.766996 5.365260 44 H 4.108696 2.313059 6.128135 3.364916 2.072394 45 H 3.472752 3.844702 6.735616 2.717703 2.046492 46 H 4.221845 4.646604 5.538224 2.604086 5.144199 47 H 3.518550 4.379305 6.626881 3.933269 5.938442 48 H 4.646069 3.475183 4.927565 3.337889 5.216111 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428692 6.389692 0.000000 9 N 9.081755 11.159642 7.616889 0.000000 10 C 1.321598 1.358164 5.709062 9.847567 0.000000 11 C 2.203397 1.322046 5.621583 11.239040 2.086615 12 C 2.430501 3.595007 3.343636 9.958967 3.466766 13 C 3.268430 4.342377 2.936233 9.932565 4.233655 14 C 4.599308 5.839094 2.466973 10.019207 5.691046 15 C 5.704434 6.833320 3.156326 10.327280 6.707231 16 C 4.710489 6.397726 1.304289 8.879951 5.968048 17 C 5.996160 8.001309 2.305012 7.760184 7.316626 18 C 5.206892 7.320638 1.376171 6.856120 6.511105 19 C 8.152278 10.289651 6.471215 1.163350 9.004984 20 C 5.574379 7.804137 2.454857 5.389467 6.796863 21 C 6.461373 8.718353 3.724409 4.831537 7.647357 22 C 7.174241 9.428703 4.867729 3.509043 8.249735 23 C 7.105880 9.309535 5.075062 2.592283 8.080176 24 C 6.307394 8.456581 4.238823 3.509302 7.276015 25 C 5.491264 7.665166 2.858263 4.832204 6.594123 26 C 3.957172 4.230304 4.394356 11.253170 4.541217 27 C 4.285904 4.257646 5.157056 11.402369 4.592331 28 C 5.350010 4.781134 6.511977 12.711326 5.402294 29 C 6.050656 5.253950 7.185976 13.809649 6.094363 30 C 5.822832 5.227396 6.663073 13.695299 6.055134 31 C 4.845983 4.735300 5.331353 12.482857 5.328950 32 H 2.100625 2.150666 6.334750 9.547850 1.081667 33 H 3.230929 2.150416 6.103828 12.181904 3.146738 34 H 3.243115 4.991785 1.871850 8.084174 4.357740 35 H 5.084459 6.085138 3.317763 10.924885 6.118960 36 H 6.860088 8.892984 3.349006 7.722099 8.169908 37 H 6.823495 9.041538 4.066001 5.637485 8.039296 38 H 7.994585 10.235013 5.828119 3.490093 9.041251 39 H 6.579999 8.606352 4.881070 3.490951 7.420905 40 H 5.109783 7.162056 2.511455 5.648263 6.180128 41 H 4.072172 4.329047 4.902320 10.586733 4.387523 42 H 6.987799 5.959476 8.262294 14.807521 6.901786 43 H 6.627949 5.917274 7.425745 14.614049 6.839211 44 H 3.262680 3.967534 4.052628 10.891568 4.125050 45 H 2.527359 4.201095 2.745523 9.134494 3.762622 46 H 5.591147 6.853134 2.959125 9.580185 6.575816 47 H 6.617722 7.836889 3.472847 10.541526 7.685004 48 H 6.028954 6.810024 4.157514 11.270935 6.880138 11 12 13 14 15 11 C 0.000000 12 C 2.515770 0.000000 13 C 3.324623 1.554222 0.000000 14 C 4.741729 2.544915 1.562861 0.000000 15 C 5.811140 3.913760 2.553551 1.532996 0.000000 16 C 5.413854 2.953154 2.505731 1.501884 2.481028 17 C 7.162726 4.732634 4.781301 3.914689 4.691840 18 C 6.619511 4.331705 4.226563 3.661955 4.345264 19 C 10.280832 8.883315 8.850637 8.888963 9.227985 20 C 7.321069 5.299350 5.225550 4.916097 5.463664 21 C 8.295330 6.323308 6.462097 6.129646 6.763730 22 C 9.166617 7.399329 7.522789 7.323874 7.871944 23 C 9.169393 7.597785 7.555066 7.514598 7.902858 24 C 8.298000 6.772615 6.532885 6.569563 6.831066 25 C 7.331712 5.582486 5.284253 5.209775 5.523469 26 C 3.187086 2.502825 1.520208 2.534757 3.001391 27 C 3.557524 3.558762 2.529381 3.631773 3.688131 28 C 4.185421 4.691575 3.804258 4.784195 4.697682 29 C 4.494113 5.048805 4.347020 5.135732 5.138168 30 C 4.200488 4.366725 3.844402 4.425720 4.666246 31 C 3.551853 3.092124 2.557077 3.118735 3.625089 32 H 3.131246 4.454039 5.157534 6.595832 7.552590 33 H 1.080664 2.847595 3.526540 4.801368 5.821348 34 H 4.364771 2.663513 1.921355 2.472137 3.048941 35 H 4.863016 2.745063 2.170144 1.093044 2.158205 36 H 8.081079 5.685930 5.840123 4.953268 5.697658 37 H 8.534796 6.468547 6.753650 6.299214 7.052480 38 H 9.998029 8.253986 8.482702 8.257836 8.857735 39 H 8.554727 7.242259 6.880389 7.045076 7.164530 40 H 6.798251 5.117242 4.578750 4.582196 4.735968 41 H 3.863789 3.802592 2.722957 3.875166 3.838182 42 H 5.318115 6.093951 5.431341 6.189490 6.109502 43 H 4.863853 5.049453 4.694524 5.099558 5.379639 44 H 2.727857 1.090508 2.193505 2.811131 4.225803 45 H 3.309892 1.091115 2.181703 2.753220 4.188195 46 H 5.988432 4.210901 2.772399 2.166508 1.092399 47 H 6.772870 4.711506 3.507575 2.172276 1.092945 48 H 5.768976 4.233586 2.815853 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726414 6.610153 5.692775 0.000000 20 C 3.590448 2.535615 1.466761 4.226117 0.000000 21 C 4.716928 3.032162 2.500745 3.716796 1.403202 22 C 5.971899 4.410160 3.771767 2.451249 2.424116 23 C 6.314501 5.205639 4.263852 1.428932 2.797185 24 C 5.532192 4.942877 3.760028 2.451194 2.424733 25 C 4.148585 3.760436 2.481918 3.717146 1.402993 26 C 3.850545 6.217395 5.715597 10.202029 6.705087 27 C 4.868775 7.214292 6.515892 10.419003 7.308427 28 C 6.129093 8.515550 7.875194 11.751053 8.693010 29 C 6.577134 8.977061 8.523961 12.809238 9.494923 30 C 5.864793 8.201907 7.933824 12.641617 9.044844 31 C 4.514014 6.830177 6.574584 11.406405 7.713088 32 H 6.758732 7.926907 7.031341 8.801011 7.105765 33 H 5.676861 7.564037 7.156357 11.193166 8.008740 34 H 2.412583 4.131548 3.108343 7.020821 3.706415 35 H 2.121051 4.272452 4.332268 9.781109 5.694181 36 H 3.491443 1.081058 2.215521 6.611643 2.942263 37 H 4.824476 2.746886 2.727972 4.584403 2.163214 38 H 6.862374 5.077629 4.648240 2.673125 3.409001 39 H 6.175217 5.882381 4.631248 2.673439 3.409764 40 H 3.766964 4.026877 2.681386 4.593311 2.152999 41 H 4.889194 7.110242 6.236236 9.646778 6.839683 42 H 7.644926 10.048579 9.603925 13.824357 10.567538 43 H 6.510093 8.765732 8.639058 13.542075 9.826074 44 H 3.359270 5.080048 4.953175 9.799764 6.063409 45 H 2.559121 3.872549 3.486212 8.044692 4.415629 46 H 2.756283 4.797756 4.168790 8.517900 5.050189 47 H 2.702931 4.532669 4.420977 9.432966 5.596820 48 H 3.435155 5.726841 5.396879 10.189243 6.502772 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411227 1.403059 0.000000 24 C 2.793545 2.431378 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967969 8.999634 8.949171 7.849391 6.649534 27 C 8.626939 9.520536 9.268549 8.057356 6.989109 28 C 10.013236 10.904838 10.627421 9.395439 8.354290 29 C 10.780179 11.772917 11.622206 10.444004 9.319463 30 C 10.267455 11.363556 11.376839 10.291311 9.073645 31 C 8.911893 10.034645 10.110747 9.076583 7.823976 32 H 7.865425 8.297468 8.021037 7.270897 6.783144 33 H 9.012753 9.970618 10.030413 9.139890 8.091202 34 H 5.029797 5.920520 5.767946 4.661180 3.470794 35 H 6.797955 8.064100 8.383657 7.524503 6.151330 36 H 2.940046 4.261538 5.278859 5.290426 4.290534 37 H 1.085433 2.135516 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144950 1.084695 41 H 8.174243 8.951510 8.567810 7.305557 6.341036 42 H 11.858745 12.839021 12.658806 11.460792 10.359806 43 H 11.003312 12.152293 12.248382 11.207904 9.956667 44 H 7.008972 8.164311 8.484993 7.726785 6.498043 45 H 5.334370 6.431904 6.740065 6.042511 4.861868 46 H 6.414693 7.393625 7.255636 6.089186 4.861864 47 H 6.811108 7.960427 8.092333 7.110060 5.798240 48 H 7.818068 8.910432 8.888888 7.764416 6.488259 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789203 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507264 5.412172 6.187476 6.972779 7.047319 33 H 3.029418 3.508813 3.876260 3.858912 3.416966 34 H 3.192587 3.612348 4.998957 5.878806 5.632094 35 H 2.761868 4.048084 5.009128 5.062327 4.101985 36 H 7.271814 8.289961 9.586953 10.019029 9.199575 37 H 8.272351 9.073369 10.446754 11.099618 10.461935 38 H 9.975250 10.539576 11.924867 12.764227 12.310571 39 H 8.075260 8.096827 9.378979 10.520025 10.510161 40 H 5.840304 6.067389 7.410413 8.422137 8.265143 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383488 2.165421 1.084906 44 H 2.739432 3.977597 4.907966 4.960374 4.030949 45 H 3.453173 4.465094 5.683940 6.108618 5.413811 46 H 3.330034 3.685495 4.786084 5.491237 5.257726 47 H 4.009207 4.748961 5.679616 6.002469 5.433547 48 H 2.665092 3.207631 3.966948 4.283537 3.885936 31 32 33 34 35 31 C 0.000000 32 H 6.363696 0.000000 33 H 2.966030 4.162851 0.000000 34 H 4.428286 4.985638 4.936327 0.000000 35 H 2.822197 7.099959 4.713774 3.478328 0.000000 36 H 7.829355 8.732007 8.488214 5.171440 5.219358 37 H 9.082482 8.325782 9.186835 5.558675 6.815438 38 H 10.966869 9.046359 10.806814 6.942778 8.936763 39 H 9.374294 7.324029 9.421197 4.961541 8.060671 40 H 7.073783 6.435855 7.515862 2.703061 5.604246 41 H 3.371248 5.057566 4.094095 3.176227 4.531430 42 H 3.392062 7.729869 4.620961 6.934221 6.071513 43 H 2.137773 7.851763 3.940314 6.552803 4.572824 44 H 2.797361 5.163324 2.684241 3.641853 2.564908 45 H 4.096420 4.613601 3.793021 2.552825 3.055645 46 H 4.260105 7.310221 6.158675 2.615569 3.063796 47 H 4.433334 8.529888 6.745869 3.862378 2.517328 48 H 3.079620 7.764982 5.621539 3.717255 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324856 0.000000 38 H 4.726966 2.462525 0.000000 39 H 6.304203 4.963924 4.307898 0.000000 40 H 4.757353 4.302272 4.962781 2.477742 0.000000 41 H 8.185446 8.731981 9.991564 7.243213 5.377452 42 H 11.087162 12.184142 13.834814 11.494579 9.442854 43 H 9.714938 11.114591 13.068604 11.478526 9.188245 44 H 5.965956 7.011559 8.965266 8.253418 6.074702 45 H 4.771305 5.428301 7.243952 6.627398 4.575237 46 H 5.813994 6.860851 8.424721 6.308639 3.967728 47 H 5.432696 7.011850 8.900475 7.515342 5.116990 48 H 6.732080 8.111635 9.907423 8.018031 5.634595 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465625 5.956988 4.509846 0.000000 45 H 4.539651 7.164245 6.067676 1.773165 0.000000 46 H 3.523845 6.455151 6.092755 4.758789 4.400553 47 H 4.916983 6.925715 6.014406 4.911372 4.844931 48 H 3.563093 5.188420 4.586176 4.420196 4.745674 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327058 0.0737500 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8660708230 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8116643328 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= 0.000022 0.000003 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3452. 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 2938. Iteration 1 A^-1*A deviation from orthogonality is 3.08D-15 for 1611 1395. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000205 -0.000002985 -0.000001911 2 9 -0.000000501 -0.000001610 -0.000000796 3 9 0.000002011 0.000002642 0.000001357 4 8 0.000000621 0.000000614 0.000000655 5 7 -0.000001950 0.000000397 0.000000904 6 7 -0.000002493 0.000001630 0.000001370 7 7 -0.000002739 0.000002216 0.000002079 8 7 0.000000582 -0.000000881 -0.000000640 9 7 0.000000176 0.000001962 0.000001277 10 6 -0.000002664 0.000002284 0.000001706 11 6 -0.000002285 0.000001201 0.000001062 12 6 -0.000001425 -0.000000246 0.000000048 13 6 0.000000091 -0.000000258 -0.000000087 14 6 0.000000781 -0.000001279 -0.000000995 15 6 0.000002310 -0.000001265 -0.000001256 16 6 0.000000378 -0.000001512 -0.000001043 17 6 -0.000000297 -0.000002587 -0.000001467 18 6 -0.000000052 -0.000001373 -0.000000990 19 6 0.000000030 0.000001403 0.000000833 20 6 0.000000026 -0.000000685 -0.000000484 21 6 -0.000000676 -0.000001102 -0.000000436 22 6 -0.000000842 -0.000000299 -0.000000087 23 6 0.000000211 0.000000660 0.000000371 24 6 0.000000839 0.000001090 0.000000538 25 6 0.000000786 0.000000438 0.000000124 26 6 0.000000426 0.000000211 -0.000000062 27 6 0.000001102 0.000001287 0.000000614 28 6 0.000001694 0.000001538 0.000000585 29 6 0.000001043 0.000000869 0.000000402 30 6 0.000000381 -0.000000196 -0.000000222 31 6 0.000000267 -0.000000603 -0.000000388 32 1 -0.000003048 0.000003035 0.000002491 33 1 -0.000002336 0.000000686 0.000000803 34 1 0.000000486 0.000000574 0.000000055 35 1 0.000000372 -0.000001958 -0.000001336 36 1 -0.000000750 -0.000003131 -0.000001902 37 1 -0.000001294 -0.000001905 -0.000000971 38 1 -0.000001240 -0.000000689 -0.000000209 39 1 0.000001380 0.000001943 0.000000969 40 1 0.000001341 0.000000698 0.000000228 41 1 0.000001454 0.000001858 0.000000889 42 1 0.000001381 0.000001146 0.000000449 43 1 0.000000178 -0.000000818 -0.000000553 44 1 -0.000001844 -0.000001006 -0.000000307 45 1 -0.000001720 -0.000000713 -0.000000142 46 1 0.000002693 -0.000000423 -0.000000757 47 1 0.000002732 -0.000001900 -0.000001700 48 1 0.000002590 -0.000000960 -0.000001066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003131 RMS 0.000001348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000370 RMS 0.000000063 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= 3.64D-12 DEPred=-1.34D-11 R=-2.72D-01 Trust test=-2.72D-01 RLast= 8.57D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 260 259 258 257 256 255 254 253 252 251 RFO step: Lambda=-4.90793816D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.39759561D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002374 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 -0.00000 0.00000 -0.00000 -0.00000 3.27922 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R4 2.54429 -0.00000 0.00000 -0.00000 -0.00000 2.54428 R5 2.65515 -0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.84976 -0.00000 0.00000 -0.00000 -0.00000 1.84976 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54119 0.00000 0.00000 0.00000 0.00000 2.54119 R9 2.72580 -0.00000 0.00000 0.00000 0.00000 2.72580 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49830 0.00000 0.00000 0.00000 0.00000 2.49830 R13 2.46475 0.00000 0.00000 0.00000 0.00000 2.46475 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 -0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06076 0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 -0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70029 -0.00000 0.00000 -0.00000 -0.00000 2.70029 R33 2.65167 0.00000 0.00000 0.00000 0.00000 2.65167 R34 2.65127 0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65140 0.00000 0.00000 0.00000 0.00000 2.65140 R38 2.05055 0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64971 0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 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 1.56443 -0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85047 -0.00000 0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.03241 D103 0.00100 -0.00000 0.00000 -0.00000 -0.00000 0.00100 D104 3.13693 -0.00000 0.00000 0.00000 0.00000 3.13693 D105 -0.02773 0.00000 0.00000 0.00000 0.00000 -0.02773 D106 3.10240 0.00000 0.00000 0.00000 0.00000 3.10241 D107 -3.13141 0.00000 0.00000 -0.00000 -0.00000 -3.13141 D108 -0.00128 0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.13922 0.00000 0.00000 0.00000 0.00000 3.13922 D110 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D111 0.00334 0.00000 0.00000 0.00000 0.00000 0.00334 D112 -3.13584 -0.00000 0.00000 -0.00000 -0.00000 -3.13584 D113 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D114 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D115 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 D116 3.14016 -0.00000 0.00000 -0.00000 -0.00000 3.14016 D117 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D120 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D121 3.13079 -0.00000 0.00000 0.00000 0.00000 3.13079 D122 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.365742D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995440 7.984301 6.706313 2 9 0 -2.014304 10.796741 2.824214 3 9 0 2.463720 9.476347 0.054263 4 8 0 1.049215 8.394200 4.507365 5 7 0 1.083040 11.160032 5.095515 6 7 0 2.108686 10.875574 5.924570 7 7 0 2.700881 12.490029 4.453942 8 7 0 -0.529429 7.361502 6.476603 9 7 0 3.814988 4.264236 11.912594 10 6 0 3.051103 11.699980 5.501690 11 6 0 1.454090 12.114982 4.224473 12 6 0 -0.144469 10.404112 5.144603 13 6 0 -0.084090 9.167664 4.204839 14 6 0 -1.387653 8.322022 4.372603 15 6 0 -1.376627 7.099757 3.447387 16 6 0 -1.519681 7.874242 5.800089 17 6 0 -2.201414 7.296721 8.061958 18 6 0 -0.888167 7.035724 7.764633 19 6 0 3.016088 4.736459 11.211060 20 6 0 0.111764 6.450627 8.664181 21 6 0 -0.089864 6.417289 10.052422 22 6 0 0.857262 5.852836 10.892009 23 6 0 2.034530 5.316024 10.349379 24 6 0 2.251862 5.351053 8.964600 25 6 0 1.295157 5.914815 8.134203 26 6 0 0.062854 9.644521 2.768856 27 6 0 1.203641 9.323506 2.033379 28 6 0 1.350558 9.800487 0.738759 29 6 0 0.394165 10.599680 0.128421 30 6 0 -0.749353 10.926287 0.851617 31 6 0 -0.894020 10.448223 2.145029 32 1 0 4.024359 11.736124 5.972296 33 1 0 0.792821 12.501725 3.462247 34 1 0 0.850015 7.941970 5.352324 35 1 0 -2.242498 8.956747 4.125402 36 1 0 -2.739547 7.104414 8.979627 37 1 0 -0.985692 6.851839 10.484653 38 1 0 0.697473 5.832386 11.965092 39 1 0 3.163834 4.934675 8.549076 40 1 0 1.454576 5.937078 7.061519 41 1 0 1.972600 8.706125 2.481031 42 1 0 0.543371 10.955651 -0.885236 43 1 0 -1.529832 11.547840 0.425534 44 1 0 -0.974922 11.057098 4.874114 45 1 0 -0.276433 10.078955 6.177749 46 1 0 -0.498371 6.482905 3.651088 47 1 0 -2.273729 6.494761 3.601390 48 1 0 -1.346475 7.412750 2.400484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893173 0.000000 3 F 8.733751 5.428514 0.000000 4 O 4.621972 4.241503 4.796039 0.000000 5 N 5.414235 3.858022 5.491384 2.827878 0.000000 6 N 5.917997 5.159212 6.045195 3.047649 1.349147 7 N 7.604133 5.268416 5.338136 4.416636 2.190415 8 N 2.553793 5.229308 7.394455 2.726991 4.351585 9 N 9.344848 12.619545 13.023519 8.918717 10.074131 10 C 7.198477 5.800264 5.913038 3.990541 2.080815 11 C 6.558992 3.965884 5.037103 3.753421 1.344738 12 C 4.052464 3.005769 5.794390 2.422953 1.442429 13 C 4.016675 2.878496 4.879949 1.405044 2.474879 14 C 2.853986 2.985706 5.900306 2.441658 3.831609 15 C 3.744807 3.802982 5.648871 2.946837 5.025150 16 C 1.735287 4.200177 7.172778 2.922451 4.250529 17 C 1.714940 6.302310 9.520369 4.940261 5.874742 18 C 2.541740 6.310403 8.754519 4.026003 5.293370 19 C 8.184113 11.505263 12.134487 7.885886 9.077382 20 C 3.979965 7.583805 9.424297 4.683525 5.988092 21 C 4.700463 8.667760 10.762983 5.996110 6.959902 22 C 6.075073 9.888247 11.539813 6.874523 7.862357 23 C 6.759603 10.151819 11.112241 6.676462 7.915861 24 C 6.290313 9.249867 9.821254 5.529380 7.076736 25 C 4.973014 7.936103 8.907047 4.400203 6.065552 26 C 5.254814 2.375976 3.627872 2.357674 2.958192 27 C 6.423555 3.626432 2.351183 2.647275 3.572681 28 C 7.602495 4.082149 1.346378 4.033713 4.571789 29 C 7.848458 3.620339 2.355936 4.946553 5.045847 30 C 6.926590 2.346917 3.614131 4.796958 4.628496 31 C 5.593942 1.355652 4.073115 3.684536 3.622266 32 H 7.993280 6.874468 6.524209 4.708074 3.122816 33 H 6.729190 3.345744 4.853779 4.246148 2.133525 34 H 4.077083 4.769212 5.746983 0.978850 3.236692 35 H 2.858963 2.265115 6.244410 3.361210 4.105459 36 H 2.451049 7.214456 10.600103 6.001616 6.793124 37 H 4.426897 8.677709 11.295111 6.499823 7.202985 38 H 6.776659 10.749615 12.580379 7.893307 8.701929 39 H 7.115663 9.692831 9.658094 5.724976 7.416997 40 H 4.911206 7.321490 7.914950 3.567277 5.593073 41 H 6.561666 4.514848 2.592999 2.248548 3.694388 42 H 8.887279 4.508544 2.599758 5.991415 6.008527 43 H 7.368514 2.559790 4.514131 5.766998 5.365279 44 H 4.108713 2.313048 6.128132 3.364916 2.072396 45 H 3.472745 3.844686 6.735626 2.717706 2.046491 46 H 4.221842 4.646607 5.538215 2.604089 5.144196 47 H 3.518543 4.379308 6.626869 3.933270 5.938440 48 H 4.646066 3.475189 4.927552 3.337892 5.216116 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428667 6.389667 0.000000 9 N 9.081723 11.159587 7.616890 0.000000 10 C 1.321598 1.358164 5.709032 9.847512 0.000000 11 C 2.203397 1.322046 5.621566 11.239006 2.086615 12 C 2.430500 3.595007 3.343635 9.958970 3.466765 13 C 3.268440 4.342375 2.936232 9.932568 4.233661 14 C 4.599306 5.839093 2.466974 10.019210 5.691045 15 C 5.704440 6.833320 3.156328 10.327284 6.707236 16 C 4.710471 6.397714 1.304290 8.879952 5.968030 17 C 5.996130 8.001295 2.305012 7.760184 7.316597 18 C 5.206862 7.320614 1.376171 6.856120 6.511070 19 C 8.152245 10.289599 6.471216 1.163350 9.004930 20 C 5.574345 7.804103 2.454857 5.389467 6.796820 21 C 6.461353 8.718337 3.724411 4.831536 7.647329 22 C 7.174219 9.428679 4.867731 3.509043 8.249701 23 C 7.105845 9.309487 5.075063 2.592283 8.080124 24 C 6.307346 8.456514 4.238822 3.509303 7.275947 25 C 5.491214 7.665104 2.858261 4.832204 6.594058 26 C 3.957202 4.230321 4.394356 11.253174 4.541247 27 C 4.285952 4.257666 5.157056 11.402378 4.592376 28 C 5.350065 4.781170 6.511977 12.711337 5.402355 29 C 6.050706 5.253998 7.185975 13.809657 6.094424 30 C 5.822869 5.227442 6.663071 13.695304 6.055184 31 C 4.846009 4.735332 5.331351 12.482860 5.328984 32 H 2.100625 2.150666 6.334715 9.547779 1.081667 33 H 3.230928 2.150416 6.103816 12.181875 3.146738 34 H 3.243108 4.991756 1.871847 8.084178 4.357721 35 H 5.084457 6.085148 3.317764 10.924887 6.118963 36 H 6.860057 8.892971 3.349007 7.722100 8.169878 37 H 6.823487 9.041542 4.066005 5.637484 8.039285 38 H 7.994572 10.235000 5.828121 3.490093 9.041227 39 H 6.579943 8.606266 4.881068 3.490952 7.420822 40 H 5.109722 7.161976 2.511452 5.648263 6.180049 41 H 4.072221 4.329053 4.902322 10.586745 4.387564 42 H 6.987852 5.959529 8.262292 14.807531 6.901853 43 H 6.627982 5.917324 7.425743 14.614052 6.839259 44 H 3.262675 3.967539 4.052636 10.891575 4.125049 45 H 2.527349 4.201093 2.745518 9.134502 3.762615 46 H 5.591154 6.853125 2.959127 9.580190 6.575816 47 H 6.617723 7.836889 3.472848 10.541529 7.685004 48 H 6.028969 6.810033 4.157516 11.270940 6.880153 11 12 13 14 15 11 C 0.000000 12 C 2.515771 0.000000 13 C 3.324615 1.554222 0.000000 14 C 4.741729 2.544915 1.562860 0.000000 15 C 5.811137 3.913761 2.553552 1.532997 0.000000 16 C 5.413849 2.953154 2.505731 1.501884 2.481028 17 C 7.162725 4.732638 4.781303 3.914689 4.691837 18 C 6.619499 4.331707 4.226564 3.661955 4.345263 19 C 10.280800 8.883317 8.850640 8.888965 9.227988 20 C 7.321050 5.299352 5.225552 4.916097 5.463664 21 C 8.295329 6.323324 6.462107 6.129650 6.763728 22 C 9.166609 7.399342 7.522798 7.323878 7.871943 23 C 9.169363 7.597787 7.555069 7.514600 7.902860 24 C 8.297950 6.772605 6.532880 6.569563 6.831072 25 C 7.331665 5.582474 5.284246 5.209774 5.523474 26 C 3.187089 2.502826 1.520208 2.534755 3.001390 27 C 3.557521 3.558767 2.529382 3.631769 3.688125 28 C 4.185428 4.691581 3.804259 4.784191 4.697674 29 C 4.494132 5.048808 4.347020 5.135727 5.138162 30 C 4.200514 4.366724 3.844401 4.425716 4.666243 31 C 3.551872 3.092122 2.557075 3.118733 3.625089 32 H 3.131246 4.454038 5.157542 6.595831 7.552597 33 H 1.080664 2.847597 3.526524 4.801368 5.821339 34 H 4.364743 2.663511 1.921354 2.472135 3.048942 35 H 4.863027 2.745062 2.170143 1.093044 2.158205 36 H 8.081081 5.685934 5.840125 4.953267 5.697654 37 H 8.534815 6.468573 6.753666 6.299220 7.052476 38 H 9.998033 8.254006 8.482715 8.257840 8.857733 39 H 8.554661 7.242240 6.880378 7.045075 7.164538 40 H 6.798186 5.117217 4.578734 4.582193 4.735978 41 H 3.863774 3.802599 2.722959 3.875162 3.838175 42 H 5.318137 6.093954 5.431341 6.189485 6.109495 43 H 4.863885 5.049451 4.694523 5.099556 5.379638 44 H 2.727866 1.090508 2.193506 2.811139 4.225810 45 H 3.309894 1.091115 2.181702 2.753212 4.188190 46 H 5.988419 4.210902 2.772400 2.166508 1.092399 47 H 6.772869 4.711506 3.507575 2.172276 1.092945 48 H 5.768976 4.233587 2.815854 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726415 6.610153 5.692775 0.000000 20 C 3.590448 2.535615 1.466761 4.226117 0.000000 21 C 4.716929 3.032160 2.500745 3.716796 1.403202 22 C 5.971900 4.410158 3.771767 2.451249 2.424116 23 C 6.314502 5.205639 4.263852 1.428932 2.797185 24 C 5.532192 4.942879 3.760028 2.451194 2.424734 25 C 4.148585 3.760438 2.481919 3.717147 1.402993 26 C 3.850543 6.217396 5.715598 10.202034 6.705089 27 C 4.868773 7.214293 6.515894 10.419011 7.308431 28 C 6.129091 8.515550 7.875196 11.751062 8.693014 29 C 6.577131 8.977059 8.523960 12.809245 9.494925 30 C 5.864790 8.201905 7.933822 12.641621 9.044845 31 C 4.514011 6.830175 6.574583 11.406408 7.713088 32 H 6.758710 7.926867 7.031297 8.800941 7.105710 33 H 5.676862 7.564049 7.156354 11.193140 8.008729 34 H 2.412579 4.131547 3.108342 7.020824 3.706416 35 H 2.121051 4.272452 4.332268 9.781110 5.694182 36 H 3.491442 1.081058 2.215522 6.611645 2.942264 37 H 4.824478 2.746881 2.727973 4.584402 2.163215 38 H 6.862376 5.077626 4.648240 2.673125 3.409001 39 H 6.175216 5.882383 4.631249 2.673440 3.409764 40 H 3.766964 4.026881 2.681387 4.593311 2.152999 41 H 4.889193 7.110244 6.236239 9.646789 6.839688 42 H 7.644923 10.048577 9.603924 13.824365 10.567540 43 H 6.510090 8.765729 8.639057 13.542078 9.826074 44 H 3.359280 5.080065 4.953188 9.799772 6.063420 45 H 2.559112 3.872547 3.486212 8.044699 4.415632 46 H 2.756284 4.797752 4.168789 8.517904 5.050189 47 H 2.702931 4.532663 4.420975 9.432968 5.596819 48 H 3.435156 5.726838 5.396878 10.189247 6.502773 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411227 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967979 8.999644 8.949175 7.849387 6.649529 27 C 8.626952 9.520549 9.268556 8.057355 6.989106 28 C 10.013249 10.904851 10.627429 9.395438 8.354287 29 C 10.780189 11.772928 11.622212 10.444002 9.319458 30 C 10.267463 11.363565 11.376842 10.291308 9.073639 31 C 8.911900 10.034652 10.110749 9.076578 7.823969 32 H 7.865383 8.297419 8.020969 7.270815 6.783068 33 H 9.012762 9.970619 10.030390 9.139846 8.091161 34 H 5.029806 5.920528 5.767948 4.661176 3.470787 35 H 6.797959 8.064103 8.383658 7.524502 6.151328 36 H 2.940043 4.261536 5.278861 5.290431 4.290539 37 H 1.085433 2.135515 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144949 1.084694 41 H 8.174258 8.951525 8.567819 7.305557 6.341033 42 H 11.858755 12.839033 12.658812 11.460791 10.359802 43 H 11.003319 12.152300 12.248384 11.207900 9.956661 44 H 7.008996 8.164331 8.485002 7.726781 6.498039 45 H 5.334388 6.431921 6.740071 6.042505 4.861859 46 H 6.414691 7.393624 7.255639 6.089194 4.861871 47 H 6.811100 7.960421 8.092334 7.110068 5.798248 48 H 7.818067 8.910432 8.888891 7.764422 6.488264 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507300 5.412230 6.187553 6.972854 7.047377 33 H 3.029398 3.508776 3.876228 3.858899 3.416972 34 H 3.192587 3.612352 4.998961 5.878808 5.632094 35 H 2.761866 4.048080 5.009122 5.062320 4.101980 36 H 7.271814 8.289961 9.586953 10.019027 9.199572 37 H 8.272367 9.073387 10.446772 11.099634 10.461949 38 H 9.975264 10.539594 11.924885 12.764242 12.310583 39 H 8.075251 8.096820 9.378973 10.520018 10.510153 40 H 5.840290 6.067376 7.410401 8.422125 8.265131 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383489 2.165420 1.084906 44 H 2.739428 3.977594 4.907962 4.960367 4.030940 45 H 3.453173 4.465100 5.683947 6.108619 5.413807 46 H 3.330034 3.685490 4.786078 5.491233 5.257725 47 H 4.009206 4.748954 5.679607 6.002461 5.433544 48 H 2.665091 3.207623 3.966939 4.283529 3.885934 31 32 33 34 35 31 C 0.000000 32 H 6.363735 0.000000 33 H 2.966036 4.162851 0.000000 34 H 4.428285 4.985622 4.936296 0.000000 35 H 2.822193 7.099961 4.713789 3.478325 0.000000 36 H 7.829353 8.731964 8.488231 5.171439 5.219358 37 H 9.082495 8.325756 9.186866 5.558688 6.815444 38 H 10.966880 9.046319 10.806828 6.942789 8.936767 39 H 9.374285 7.323933 9.421134 4.961532 8.060669 40 H 7.073769 6.435769 7.515801 2.703042 5.604243 41 H 3.371248 5.057622 4.094049 3.176233 4.531426 42 H 3.392061 7.729952 4.620950 6.934224 6.071506 43 H 2.137773 7.851818 3.940335 6.552803 4.572820 44 H 2.797353 5.163322 2.684256 3.641854 2.564916 45 H 4.096414 4.613591 3.793028 2.552825 3.055633 46 H 4.260106 7.310225 6.158654 2.615572 3.063796 47 H 4.433334 8.529888 6.745866 3.862378 2.517328 48 H 3.079622 7.765002 5.621529 3.717257 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324845 0.000000 38 H 4.726961 2.462525 0.000000 39 H 6.304209 4.963924 4.307898 0.000000 40 H 4.757361 4.302272 4.962781 2.477741 0.000000 41 H 8.185448 8.732001 9.991584 7.243207 5.377439 42 H 11.087159 12.184157 13.834830 11.494573 9.442843 43 H 9.714934 11.114603 13.068615 11.478518 9.188233 44 H 5.965974 7.011595 8.965293 8.253405 6.074686 45 H 4.771305 5.428329 7.243976 6.627386 4.575215 46 H 5.813990 6.860846 8.424719 6.308648 3.967741 47 H 5.432688 7.011837 8.900466 7.515355 5.117007 48 H 6.732076 8.111633 9.907422 8.018037 5.634602 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465625 5.956981 4.509836 0.000000 45 H 4.539663 7.164247 6.067669 1.773165 0.000000 46 H 3.523839 6.455147 6.092756 4.758795 4.400551 47 H 4.916976 6.925707 6.014404 4.911379 4.844922 48 H 3.563084 5.188412 4.586176 4.420201 4.745669 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327057 0.0737501 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8659713393 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8115648971 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= -0.000023 -0.000003 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3312. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2352 1272. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3312. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2498 512. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000227 -0.000003048 -0.000001853 2 9 -0.000000520 -0.000001571 -0.000001061 3 9 0.000002213 0.000002616 0.000001235 4 8 0.000000626 0.000000898 0.000000063 5 7 -0.000002138 0.000000989 0.000000714 6 7 -0.000002001 0.000001234 0.000001255 7 7 -0.000002908 0.000002118 0.000001694 8 7 0.000000291 -0.000000896 -0.000000648 9 7 0.000000078 0.000001984 0.000001191 10 6 -0.000002771 0.000002312 0.000002191 11 6 -0.000002467 0.000001059 0.000001230 12 6 -0.000001424 -0.000000465 0.000000014 13 6 0.000000172 -0.000000068 -0.000000167 14 6 0.000000734 -0.000001316 -0.000000927 15 6 0.000002282 -0.000001027 -0.000001025 16 6 0.000000357 -0.000001739 -0.000001160 17 6 -0.000000433 -0.000002508 -0.000001646 18 6 0.000000086 -0.000001402 -0.000000785 19 6 0.000000184 0.000001400 0.000000914 20 6 0.000000030 -0.000000668 -0.000000387 21 6 -0.000000713 -0.000001014 -0.000000662 22 6 -0.000000497 -0.000000465 -0.000000159 23 6 -0.000000051 0.000000739 0.000000494 24 6 0.000000758 0.000001099 0.000000570 25 6 0.000000751 0.000000380 0.000000121 26 6 0.000000593 0.000000140 0.000000116 27 6 0.000001239 0.000001228 0.000000574 28 6 0.000001245 0.000001622 0.000000898 29 6 0.000001196 0.000000851 0.000000296 30 6 0.000000522 -0.000000242 -0.000000219 31 6 0.000000058 -0.000000472 -0.000000362 32 1 -0.000002958 0.000003073 0.000002474 33 1 -0.000002258 0.000000698 0.000000901 34 1 0.000000617 0.000000334 0.000000323 35 1 0.000000336 -0.000002015 -0.000001315 36 1 -0.000000645 -0.000003157 -0.000001853 37 1 -0.000001299 -0.000001863 -0.000000964 38 1 -0.000001224 -0.000000672 -0.000000217 39 1 0.000001373 0.000001920 0.000000998 40 1 0.000001318 0.000000717 0.000000197 41 1 0.000001459 0.000001825 0.000000940 42 1 0.000001350 0.000001136 0.000000517 43 1 0.000000131 -0.000000816 -0.000000544 44 1 -0.000001818 -0.000001041 -0.000000333 45 1 -0.000001695 -0.000000541 -0.000000045 46 1 0.000002727 -0.000000442 -0.000000763 47 1 0.000002721 -0.000001963 -0.000001736 48 1 0.000002603 -0.000000963 -0.000001089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003157 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000409 RMS 0.000000066 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= -6.09D-11 DEPred=-1.37D-11 R= 4.46D+00 Trust test= 4.46D+00 RLast= 8.60D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 261 260 259 258 257 256 255 254 253 252 RFO step: Lambda=-5.33973154D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.39759522D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002394 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 0.00000 0.00000 0.00000 0.00000 3.27922 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R4 2.54428 0.00000 0.00000 0.00000 0.00000 2.54429 R5 2.65515 0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.84976 0.00000 0.00000 0.00000 0.00000 1.84976 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54119 -0.00000 0.00000 -0.00000 -0.00000 2.54119 R9 2.72580 0.00000 0.00000 -0.00000 -0.00000 2.72580 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49830 -0.00000 0.00000 -0.00000 -0.00000 2.49830 R13 2.46475 -0.00000 0.00000 -0.00000 -0.00000 2.46475 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06076 -0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70029 0.00000 0.00000 0.00000 0.00000 2.70029 R33 2.65167 -0.00000 0.00000 -0.00000 -0.00000 2.65167 R34 2.65127 -0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65140 -0.00000 0.00000 -0.00000 -0.00000 2.65140 R38 2.05055 -0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64971 -0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 -0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 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 1.56443 0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85047 0.00000 0.00000 0.00000 0.00000 1.85047 A3 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11243 0.00000 0.00000 0.00000 0.00000 2.11244 A5 2.25108 -0.00000 0.00000 -0.00000 -0.00000 2.25108 A6 1.78642 -0.00000 0.00000 -0.00000 -0.00000 1.78642 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96125 0.00000 0.00000 0.00000 0.00000 1.96125 A9 2.01067 -0.00000 0.00000 0.00000 0.00000 2.01067 A10 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15103 -0.00000 0.00000 -0.00000 -0.00000 2.15103 A12 1.92756 0.00000 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 1.94258 -0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90267 -0.00000 0.00000 -0.00000 -0.00000 1.90267 A17 1.86640 0.00000 0.00000 0.00000 0.00000 1.86640 A18 1.93475 0.00000 0.00000 -0.00000 -0.00000 1.93474 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89779 -0.00000 0.00000 -0.00000 -0.00000 1.89779 A21 1.91674 0.00000 0.00000 0.00000 0.00000 1.91674 A22 1.93029 0.00000 0.00000 -0.00000 -0.00000 1.93029 A23 1.87349 -0.00000 0.00000 -0.00000 -0.00000 1.87349 A24 1.91044 -0.00000 0.00000 0.00000 0.00000 1.91044 A25 1.90219 0.00000 0.00000 -0.00000 -0.00000 1.90219 A26 1.93023 0.00000 0.00000 0.00000 0.00000 1.93024 A27 1.93973 -0.00000 0.00000 -0.00000 -0.00000 1.93973 A28 1.91418 0.00000 0.00000 0.00000 0.00000 1.91418 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91405 -0.00000 0.00000 -0.00000 -0.00000 1.91405 A31 1.90935 0.00000 0.00000 -0.00000 -0.00000 1.90935 A32 1.89582 -0.00000 0.00000 0.00000 0.00000 1.89582 A33 1.92139 -0.00000 0.00000 0.00000 0.00000 1.92139 A34 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A35 1.92829 -0.00000 0.00000 0.00000 0.00000 1.92829 A36 1.89764 -0.00000 0.00000 -0.00000 -0.00000 1.89764 A37 1.89452 -0.00000 0.00000 -0.00000 -0.00000 1.89452 A38 1.89240 -0.00000 0.00000 -0.00000 -0.00000 1.89240 A39 1.98203 -0.00000 0.00000 -0.00000 -0.00000 1.98203 A40 2.15581 0.00000 0.00000 0.00000 0.00000 2.15582 A41 2.14534 0.00000 0.00000 -0.00000 -0.00000 2.14534 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10815 0.00000 0.00000 0.00000 0.00000 2.10815 A44 2.24822 -0.00000 0.00000 -0.00000 -0.00000 2.24822 A45 1.99045 -0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08372 0.00000 0.00000 -0.00000 -0.00000 2.08372 A47 2.20894 0.00000 0.00000 0.00000 0.00000 2.20895 A48 2.11562 0.00000 0.00000 0.00000 0.00000 2.11562 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07813 0.00000 0.00000 0.00000 0.00000 2.07813 A51 2.10696 -0.00000 0.00000 -0.00000 -0.00000 2.10696 A52 2.09791 -0.00000 0.00000 -0.00000 -0.00000 2.09791 A53 2.07814 0.00000 0.00000 0.00000 0.00000 2.07814 A54 2.08860 0.00000 0.00000 0.00000 0.00000 2.08860 A55 2.10152 -0.00000 0.00000 -0.00000 -0.00000 2.10152 A56 2.09302 -0.00000 0.00000 0.00000 0.00000 2.09302 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09348 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.407569D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995442 7.984301 6.706317 2 9 0 -2.014302 10.796734 2.824208 3 9 0 2.463746 9.476362 0.054286 4 8 0 1.049215 8.394194 4.507369 5 7 0 1.083032 11.160040 5.095507 6 7 0 2.108703 10.875576 5.924530 7 7 0 2.700845 12.490061 4.453913 8 7 0 -0.529433 7.361494 6.476605 9 7 0 3.814984 4.264222 11.912592 10 6 0 3.051101 11.699998 5.501640 11 6 0 1.454051 12.115007 4.224471 12 6 0 -0.144468 10.404107 5.144610 13 6 0 -0.084089 9.167660 4.204844 14 6 0 -1.387653 8.322018 4.372606 15 6 0 -1.376625 7.099754 3.447388 16 6 0 -1.519683 7.874236 5.800091 17 6 0 -2.201416 7.296721 8.061962 18 6 0 -0.888169 7.035719 7.764636 19 6 0 3.016084 4.736447 11.211059 20 6 0 0.111761 6.450621 8.664184 21 6 0 -0.089854 6.417307 10.052426 22 6 0 0.857271 5.852851 10.892013 23 6 0 2.034526 5.316014 10.349379 24 6 0 2.251845 5.351020 8.964598 25 6 0 1.295141 5.914785 8.134202 26 6 0 0.062860 9.644520 2.768863 27 6 0 1.203653 9.323510 2.033393 28 6 0 1.350577 9.800495 0.738776 29 6 0 0.394186 10.599687 0.128432 30 6 0 -0.749339 10.926287 0.851622 31 6 0 -0.894013 10.448220 2.145031 32 1 0 4.024369 11.736143 5.972221 33 1 0 0.792759 12.501757 3.462269 34 1 0 0.850016 7.941962 5.352327 35 1 0 -2.242498 8.956743 4.125405 36 1 0 -2.739547 7.104416 8.979633 37 1 0 -0.985672 6.851877 10.484659 38 1 0 0.697492 5.832419 11.965097 39 1 0 3.163808 4.934623 8.549071 40 1 0 1.454550 5.937031 7.061515 41 1 0 1.972611 8.706132 2.481048 42 1 0 0.543397 10.955661 -0.885223 43 1 0 -1.529817 11.547838 0.425535 44 1 0 -0.974930 11.057085 4.874128 45 1 0 -0.276420 10.078951 6.177757 46 1 0 -0.498369 6.482903 3.651090 47 1 0 -2.273727 6.494757 3.601388 48 1 0 -1.346470 7.412749 2.400486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893177 0.000000 3 F 8.733755 5.428514 0.000000 4 O 4.621972 4.241505 4.796033 0.000000 5 N 5.414238 3.858014 5.491362 2.827889 0.000000 6 N 5.918019 5.159203 6.045131 3.047641 1.349147 7 N 7.604136 5.268388 5.338101 4.416658 2.190415 8 N 2.553793 5.229312 7.394454 2.726992 4.351600 9 N 9.344848 12.619548 13.023504 8.918714 10.074150 10 C 7.198495 5.800245 5.912969 3.990547 2.080816 11 C 6.558984 3.965861 5.037100 3.753449 1.344738 12 C 4.052461 3.005778 5.794384 2.422954 1.442429 13 C 4.016675 2.878499 4.879948 1.405044 2.474880 14 C 2.853987 2.985707 5.900311 2.441659 3.831611 15 C 3.744810 3.802978 5.648881 2.946835 5.025150 16 C 1.735287 4.200181 7.172781 2.922452 4.250538 17 C 1.714940 6.302314 9.520369 4.940261 5.874750 18 C 2.541740 6.310407 8.754516 4.026003 5.293383 19 C 8.184113 11.505266 12.134474 7.885883 9.077402 20 C 3.979965 7.583809 9.424292 4.683525 5.988109 21 C 4.700464 8.667757 10.762969 5.996101 6.959902 22 C 6.075074 9.888245 11.539797 6.874514 7.862360 23 C 6.759603 10.151822 11.112230 6.676460 7.915880 24 C 6.290311 9.249875 9.821252 5.529386 7.076772 25 C 4.973013 7.936112 8.907048 4.400212 6.065588 26 C 5.254815 2.375976 3.627872 2.357672 2.958180 27 C 6.423557 3.626433 2.351183 2.647269 3.572665 28 C 7.602498 4.082148 1.346378 4.033708 4.571767 29 C 7.848464 3.620339 2.355936 4.946549 5.045824 30 C 6.926595 2.346916 3.614131 4.796955 4.628476 31 C 5.593945 1.355652 4.073115 3.684535 3.622252 32 H 7.993307 6.874447 6.524118 4.708074 3.122816 33 H 6.729169 3.345717 4.853819 4.246184 2.133525 34 H 4.077086 4.769217 5.746977 0.978850 3.236708 35 H 2.858964 2.265116 6.244417 3.361210 4.105456 36 H 2.451050 7.214461 10.600103 6.001615 6.793131 37 H 4.426899 8.677701 11.295091 6.499808 7.202970 38 H 6.776661 10.749610 12.580357 7.893295 8.701923 39 H 7.115661 9.692844 9.658097 5.724988 7.417045 40 H 4.911202 7.321504 7.914960 3.567298 5.593125 41 H 6.561667 4.514848 2.592999 2.248542 3.694376 42 H 8.887285 4.508543 2.599758 5.991411 6.008503 43 H 7.368519 2.559789 4.514131 5.766996 5.365259 44 H 4.108696 2.313060 6.128136 3.364916 2.072394 45 H 3.472753 3.844703 6.735616 2.717703 2.046492 46 H 4.221845 4.646604 5.538223 2.604086 5.144199 47 H 3.518549 4.379305 6.626881 3.933269 5.938442 48 H 4.646069 3.475183 4.927565 3.337888 5.216111 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428692 6.389692 0.000000 9 N 9.081756 11.159642 7.616889 0.000000 10 C 1.321598 1.358164 5.709062 9.847567 0.000000 11 C 2.203397 1.322046 5.621583 11.239041 2.086615 12 C 2.430501 3.595007 3.343636 9.958967 3.466766 13 C 3.268429 4.342377 2.936233 9.932565 4.233655 14 C 4.599308 5.839094 2.466973 10.019207 5.691046 15 C 5.704434 6.833320 3.156326 10.327280 6.707231 16 C 4.710490 6.397726 1.304289 8.879951 5.968048 17 C 5.996160 8.001309 2.305012 7.760184 7.316627 18 C 5.206893 7.320639 1.376171 6.856120 6.511105 19 C 8.152279 10.289652 6.471215 1.163350 9.004984 20 C 5.574380 7.804138 2.454857 5.389467 6.796864 21 C 6.461374 8.718354 3.724409 4.831537 7.647358 22 C 7.174242 9.428704 4.867729 3.509043 8.249736 23 C 7.105880 9.309535 5.075062 2.592283 8.080177 24 C 6.307394 8.456582 4.238823 3.509302 7.276016 25 C 5.491264 7.665167 2.858263 4.832204 6.594124 26 C 3.957172 4.230303 4.394356 11.253169 4.541217 27 C 4.285903 4.257645 5.157055 11.402368 4.592330 28 C 5.350009 4.781133 6.511977 12.711325 5.402293 29 C 6.050655 5.253949 7.185976 13.809648 6.094362 30 C 5.822832 5.227395 6.663073 13.695299 6.055134 31 C 4.845982 4.735299 5.331353 12.482857 5.328949 32 H 2.100625 2.150666 6.334750 9.547850 1.081667 33 H 3.230929 2.150416 6.103828 12.181904 3.146738 34 H 3.243116 4.991785 1.871850 8.084174 4.357741 35 H 5.084459 6.085138 3.317763 10.924885 6.118960 36 H 6.860089 8.892984 3.349006 7.722099 8.169909 37 H 6.823496 9.041539 4.066001 5.637485 8.039297 38 H 7.994586 10.235014 5.828119 3.490093 9.041252 39 H 6.579999 8.606352 4.881070 3.490951 7.420906 40 H 5.109783 7.162056 2.511455 5.648263 6.180128 41 H 4.072170 4.329046 4.902320 10.586732 4.387522 42 H 6.987798 5.959475 8.262294 14.807521 6.901784 43 H 6.627949 5.917273 7.425745 14.614049 6.839211 44 H 3.262680 3.967534 4.052628 10.891567 4.125050 45 H 2.527359 4.201095 2.745523 9.134494 3.762622 46 H 5.591147 6.853134 2.959125 9.580186 6.575816 47 H 6.617722 7.836889 3.472847 10.541527 7.685004 48 H 6.028953 6.810024 4.157514 11.270935 6.880138 11 12 13 14 15 11 C 0.000000 12 C 2.515770 0.000000 13 C 3.324623 1.554222 0.000000 14 C 4.741729 2.544915 1.562861 0.000000 15 C 5.811140 3.913760 2.553551 1.532996 0.000000 16 C 5.413854 2.953155 2.505731 1.501884 2.481028 17 C 7.162727 4.732634 4.781301 3.914689 4.691840 18 C 6.619511 4.331705 4.226563 3.661955 4.345264 19 C 10.280833 8.883315 8.850637 8.888963 9.227985 20 C 7.321070 5.299350 5.225549 4.916097 5.463664 21 C 8.295330 6.323308 6.462097 6.129646 6.763730 22 C 9.166617 7.399329 7.522789 7.323874 7.871944 23 C 9.169393 7.597785 7.555066 7.514598 7.902858 24 C 8.298000 6.772615 6.532885 6.569563 6.831066 25 C 7.331712 5.582486 5.284253 5.209775 5.523469 26 C 3.187086 2.502825 1.520208 2.534757 3.001391 27 C 3.557524 3.558762 2.529381 3.631773 3.688131 28 C 4.185421 4.691575 3.804258 4.784195 4.697682 29 C 4.494112 5.048805 4.347020 5.135732 5.138168 30 C 4.200488 4.366725 3.844402 4.425720 4.666246 31 C 3.551853 3.092125 2.557077 3.118735 3.625089 32 H 3.131246 4.454039 5.157534 6.595832 7.552590 33 H 1.080664 2.847595 3.526540 4.801368 5.821347 34 H 4.364771 2.663513 1.921355 2.472137 3.048941 35 H 4.863016 2.745063 2.170144 1.093044 2.158205 36 H 8.081080 5.685930 5.840123 4.953268 5.697658 37 H 8.534796 6.468547 6.753650 6.299214 7.052480 38 H 9.998029 8.253986 8.482702 8.257836 8.857735 39 H 8.554727 7.242258 6.880389 7.045076 7.164530 40 H 6.798251 5.117241 4.578750 4.582195 4.735968 41 H 3.863788 3.802591 2.722957 3.875166 3.838182 42 H 5.318115 6.093952 5.431341 6.189491 6.109502 43 H 4.863853 5.049453 4.694524 5.099559 5.379639 44 H 2.727857 1.090508 2.193505 2.811131 4.225803 45 H 3.309892 1.091115 2.181703 2.753221 4.188195 46 H 5.988431 4.210901 2.772399 2.166508 1.092399 47 H 6.772870 4.711506 3.507575 2.172276 1.092945 48 H 5.768975 4.233586 2.815853 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726414 6.610153 5.692775 0.000000 20 C 3.590448 2.535615 1.466761 4.226117 0.000000 21 C 4.716928 3.032162 2.500745 3.716796 1.403202 22 C 5.971899 4.410160 3.771767 2.451249 2.424116 23 C 6.314501 5.205639 4.263852 1.428932 2.797185 24 C 5.532192 4.942877 3.760028 2.451194 2.424733 25 C 4.148585 3.760436 2.481918 3.717146 1.402993 26 C 3.850545 6.217395 5.715597 10.202029 6.705087 27 C 4.868775 7.214292 6.515892 10.419002 7.308427 28 C 6.129093 8.515550 7.875194 11.751052 8.693009 29 C 6.577134 8.977061 8.523961 12.809237 9.494923 30 C 5.864793 8.201907 7.933824 12.641617 9.044844 31 C 4.514014 6.830177 6.574584 11.406405 7.713088 32 H 6.758733 7.926908 7.031341 8.801012 7.105766 33 H 5.676861 7.564037 7.156357 11.193166 8.008740 34 H 2.412583 4.131548 3.108343 7.020820 3.706415 35 H 2.121051 4.272452 4.332268 9.781109 5.694181 36 H 3.491443 1.081058 2.215521 6.611643 2.942263 37 H 4.824476 2.746886 2.727972 4.584403 2.163214 38 H 6.862374 5.077629 4.648240 2.673125 3.409001 39 H 6.175217 5.882381 4.631248 2.673439 3.409764 40 H 3.766964 4.026877 2.681386 4.593311 2.152999 41 H 4.889194 7.110241 6.236236 9.646778 6.839682 42 H 7.644927 10.048579 9.603925 13.824356 10.567538 43 H 6.510093 8.765732 8.639058 13.542075 9.826074 44 H 3.359270 5.080048 4.953175 9.799763 6.063409 45 H 2.559122 3.872549 3.486212 8.044691 4.415628 46 H 2.756283 4.797756 4.168790 8.517900 5.050189 47 H 2.702931 4.532669 4.420977 9.432966 5.596820 48 H 3.435155 5.726841 5.396879 10.189243 6.502772 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411227 1.403059 0.000000 24 C 2.793545 2.431378 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967969 8.999634 8.949171 7.849390 6.649534 27 C 8.626939 9.520536 9.268549 8.057355 6.989109 28 C 10.013236 10.904837 10.627420 9.395438 8.354289 29 C 10.780179 11.772917 11.622206 10.444004 9.319462 30 C 10.267455 11.363556 11.376839 10.291311 9.073645 31 C 8.911893 10.034646 10.110747 9.076583 7.823976 32 H 7.865426 8.297469 8.021038 7.270898 6.783145 33 H 9.012753 9.970618 10.030413 9.139890 8.091202 34 H 5.029797 5.920520 5.767946 4.661180 3.470794 35 H 6.797955 8.064100 8.383657 7.524503 6.151330 36 H 2.940046 4.261538 5.278859 5.290426 4.290534 37 H 1.085433 2.135516 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144950 1.084695 41 H 8.174243 8.951509 8.567809 7.305556 6.341035 42 H 11.858745 12.839021 12.658805 11.460792 10.359805 43 H 11.003312 12.152293 12.248382 11.207904 9.956667 44 H 7.008971 8.164310 8.484993 7.726784 6.498043 45 H 5.334370 6.431904 6.740064 6.042510 4.861868 46 H 6.414693 7.393625 7.255636 6.089187 4.861864 47 H 6.811108 7.960427 8.092333 7.110060 5.798240 48 H 7.818068 8.910432 8.888889 7.764416 6.488259 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789203 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507263 5.412171 6.187475 6.972778 7.047318 33 H 3.029417 3.508814 3.876260 3.858912 3.416965 34 H 3.192586 3.612348 4.998956 5.878806 5.632094 35 H 2.761869 4.048084 5.009128 5.062327 4.101986 36 H 7.271814 8.289960 9.586953 10.019029 9.199576 37 H 8.272351 9.073368 10.446753 11.099618 10.461935 38 H 9.975250 10.539576 11.924867 12.764227 12.310571 39 H 8.075260 8.096826 9.378978 10.520024 10.510161 40 H 5.840304 6.067389 7.410412 8.422136 8.265143 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383488 2.165421 1.084906 44 H 2.739432 3.977597 4.907967 4.960375 4.030950 45 H 3.453173 4.465093 5.683940 6.108618 5.413811 46 H 3.330034 3.685495 4.786084 5.491237 5.257725 47 H 4.009207 4.748961 5.679616 6.002469 5.433547 48 H 2.665092 3.207631 3.966948 4.283537 3.885936 31 32 33 34 35 31 C 0.000000 32 H 6.363695 0.000000 33 H 2.966030 4.162851 0.000000 34 H 4.428286 4.985639 4.936327 0.000000 35 H 2.822197 7.099959 4.713774 3.478328 0.000000 36 H 7.829355 8.732008 8.488214 5.171440 5.219358 37 H 9.082483 8.325783 9.186835 5.558675 6.815438 38 H 10.966869 9.046360 10.806814 6.942778 8.936763 39 H 9.374294 7.324029 9.421197 4.961541 8.060671 40 H 7.073782 6.435856 7.515862 2.703060 5.604246 41 H 3.371248 5.057565 4.094095 3.176227 4.531430 42 H 3.392062 7.729867 4.620961 6.934221 6.071513 43 H 2.137773 7.851762 3.940314 6.552803 4.572825 44 H 2.797362 5.163324 2.684241 3.641853 2.564908 45 H 4.096421 4.613601 3.793021 2.552825 3.055645 46 H 4.260104 7.310221 6.158675 2.615569 3.063796 47 H 4.433335 8.529888 6.745868 3.862378 2.517328 48 H 3.079620 7.764982 5.621538 3.717255 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324856 0.000000 38 H 4.726966 2.462525 0.000000 39 H 6.304203 4.963924 4.307898 0.000000 40 H 4.757353 4.302272 4.962781 2.477742 0.000000 41 H 8.185445 8.731981 9.991563 7.243212 5.377451 42 H 11.087163 12.184142 13.834814 11.494579 9.442854 43 H 9.714939 11.114591 13.068605 11.478526 9.188245 44 H 5.965956 7.011559 8.965265 8.253417 6.074701 45 H 4.771306 5.428301 7.243952 6.627398 4.575236 46 H 5.813993 6.860851 8.424721 6.308639 3.967728 47 H 5.432696 7.011850 8.900476 7.515342 5.116990 48 H 6.732080 8.111635 9.907423 8.018031 5.634595 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465625 5.956989 4.509847 0.000000 45 H 4.539651 7.164245 6.067677 1.773165 0.000000 46 H 3.523845 6.455151 6.092755 4.758789 4.400553 47 H 4.916983 6.925715 6.014406 4.911372 4.844931 48 H 3.563093 5.188420 4.586176 4.420196 4.745674 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327058 0.0737500 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8660718885 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8116653972 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= 0.000023 0.000003 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 584. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2745. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 2789 2670. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000203 -0.000002982 -0.000001911 2 9 -0.000000477 -0.000001619 -0.000000778 3 9 0.000002016 0.000002641 0.000001354 4 8 0.000000626 0.000000594 0.000000686 5 7 -0.000001935 0.000000385 0.000000888 6 7 -0.000002494 0.000001643 0.000001385 7 7 -0.000002734 0.000002192 0.000002060 8 7 0.000000584 -0.000000878 -0.000000639 9 7 0.000000177 0.000001962 0.000001276 10 6 -0.000002665 0.000002288 0.000001715 11 6 -0.000002300 0.000001234 0.000001082 12 6 -0.000001429 -0.000000258 0.000000031 13 6 0.000000093 -0.000000265 -0.000000093 14 6 0.000000787 -0.000001275 -0.000000996 15 6 0.000002311 -0.000001266 -0.000001259 16 6 0.000000377 -0.000001510 -0.000001042 17 6 -0.000000297 -0.000002588 -0.000001469 18 6 -0.000000051 -0.000001375 -0.000000989 19 6 0.000000025 0.000001405 0.000000834 20 6 0.000000025 -0.000000684 -0.000000484 21 6 -0.000000675 -0.000001102 -0.000000437 22 6 -0.000000840 -0.000000299 -0.000000088 23 6 0.000000211 0.000000660 0.000000368 24 6 0.000000839 0.000001090 0.000000540 25 6 0.000000787 0.000000438 0.000000126 26 6 0.000000401 0.000000222 -0.000000077 27 6 0.000001112 0.000001290 0.000000603 28 6 0.000001691 0.000001536 0.000000591 29 6 0.000001044 0.000000873 0.000000397 30 6 0.000000382 -0.000000197 -0.000000222 31 6 0.000000251 -0.000000609 -0.000000375 32 1 -0.000003048 0.000003034 0.000002491 33 1 -0.000002334 0.000000687 0.000000805 34 1 0.000000488 0.000000574 0.000000059 35 1 0.000000371 -0.000001949 -0.000001341 36 1 -0.000000751 -0.000003131 -0.000001902 37 1 -0.000001295 -0.000001905 -0.000000971 38 1 -0.000001240 -0.000000689 -0.000000209 39 1 0.000001379 0.000001943 0.000000969 40 1 0.000001341 0.000000697 0.000000227 41 1 0.000001449 0.000001863 0.000000884 42 1 0.000001381 0.000001147 0.000000447 43 1 0.000000178 -0.000000818 -0.000000552 44 1 -0.000001853 -0.000001002 -0.000000318 45 1 -0.000001722 -0.000000716 -0.000000143 46 1 0.000002692 -0.000000422 -0.000000757 47 1 0.000002732 -0.000001899 -0.000001700 48 1 0.000002590 -0.000000960 -0.000001066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003131 RMS 0.000001348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000449 RMS 0.000000069 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= 4.09D-11 DEPred=-1.41D-11 R=-2.91D+00 Trust test=-2.91D+00 RLast= 8.66D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 262 261 260 259 258 257 256 255 254 253 RFO step: Lambda=-5.86414513D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.39759561D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002421 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 -0.00000 0.00000 -0.00000 -0.00000 3.27922 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R4 2.54429 -0.00000 0.00000 -0.00000 -0.00000 2.54428 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.84976 -0.00000 0.00000 -0.00000 -0.00000 1.84976 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54119 0.00000 0.00000 0.00000 0.00000 2.54119 R9 2.72580 -0.00000 0.00000 0.00000 0.00000 2.72580 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49830 0.00000 0.00000 0.00000 0.00000 2.49830 R13 2.46475 0.00000 0.00000 0.00000 0.00000 2.46475 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 -0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06076 0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 -0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70029 -0.00000 0.00000 -0.00000 -0.00000 2.70029 R33 2.65167 0.00000 0.00000 0.00000 0.00000 2.65167 R34 2.65127 0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65140 0.00000 0.00000 0.00000 0.00000 2.65140 R38 2.05055 0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64971 0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 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 1.56443 -0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85047 -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 0.000145 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.462856D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995440 7.984302 6.706313 2 9 0 -2.014304 10.796741 2.824214 3 9 0 2.463720 9.476347 0.054262 4 8 0 1.049215 8.394200 4.507365 5 7 0 1.083040 11.160032 5.095515 6 7 0 2.108686 10.875574 5.924570 7 7 0 2.700882 12.490028 4.453943 8 7 0 -0.529429 7.361503 6.476603 9 7 0 3.814988 4.264236 11.912594 10 6 0 3.051103 11.699979 5.501691 11 6 0 1.454090 12.114982 4.224473 12 6 0 -0.144469 10.404112 5.144603 13 6 0 -0.084090 9.167664 4.204838 14 6 0 -1.387653 8.322022 4.372603 15 6 0 -1.376627 7.099756 3.447386 16 6 0 -1.519681 7.874242 5.800089 17 6 0 -2.201414 7.296721 8.061958 18 6 0 -0.888166 7.035724 7.764633 19 6 0 3.016088 4.736459 11.211060 20 6 0 0.111764 6.450627 8.664181 21 6 0 -0.089864 6.417290 10.052422 22 6 0 0.857262 5.852836 10.892009 23 6 0 2.034530 5.316024 10.349379 24 6 0 2.251862 5.351053 8.964600 25 6 0 1.295157 5.914815 8.134203 26 6 0 0.062854 9.644521 2.768855 27 6 0 1.203641 9.323506 2.033379 28 6 0 1.350557 9.800487 0.738759 29 6 0 0.394165 10.599680 0.128420 30 6 0 -0.749354 10.926287 0.851617 31 6 0 -0.894021 10.448223 2.145029 32 1 0 4.024358 11.736123 5.972298 33 1 0 0.792822 12.501724 3.462247 34 1 0 0.850015 7.941970 5.352324 35 1 0 -2.242498 8.956747 4.125402 36 1 0 -2.739547 7.104414 8.979627 37 1 0 -0.985692 6.851839 10.484653 38 1 0 0.697473 5.832386 11.965092 39 1 0 3.163834 4.934675 8.549076 40 1 0 1.454576 5.937078 7.061519 41 1 0 1.972600 8.706126 2.481030 42 1 0 0.543370 10.955651 -0.885236 43 1 0 -1.529832 11.547840 0.425534 44 1 0 -0.974922 11.057098 4.874114 45 1 0 -0.276433 10.078955 6.177749 46 1 0 -0.498370 6.482905 3.651088 47 1 0 -2.273729 6.494760 3.601390 48 1 0 -1.346474 7.412749 2.400483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893172 0.000000 3 F 8.733751 5.428514 0.000000 4 O 4.621972 4.241503 4.796039 0.000000 5 N 5.414234 3.858021 5.491385 2.827878 0.000000 6 N 5.917996 5.159212 6.045197 3.047649 1.349147 7 N 7.604132 5.268416 5.338137 4.416635 2.190415 8 N 2.553793 5.229308 7.394455 2.726991 4.351584 9 N 9.344848 12.619545 13.023520 8.918717 10.074130 10 C 7.198476 5.800264 5.913040 3.990541 2.080815 11 C 6.558991 3.965885 5.037103 3.753421 1.344738 12 C 4.052463 3.005768 5.794391 2.422953 1.442429 13 C 4.016675 2.878496 4.879949 1.405045 2.474879 14 C 2.853986 2.985705 5.900306 2.441658 3.831609 15 C 3.744807 3.802982 5.648871 2.946837 5.025150 16 C 1.735287 4.200177 7.172778 2.922451 4.250529 17 C 1.714940 6.302310 9.520369 4.940261 5.874742 18 C 2.541740 6.310402 8.754519 4.026003 5.293370 19 C 8.184113 11.505262 12.134488 7.885886 9.077382 20 C 3.979965 7.583804 9.424298 4.683525 5.988092 21 C 4.700463 8.667760 10.762984 5.996110 6.959902 22 C 6.075073 9.888246 11.539814 6.874523 7.862357 23 C 6.759603 10.151819 11.112242 6.676462 7.915860 24 C 6.290313 9.249866 9.821255 5.529380 7.076736 25 C 4.973014 7.936102 8.907048 4.400203 6.065552 26 C 5.254813 2.375975 3.627872 2.357674 2.958192 27 C 6.423555 3.626432 2.351183 2.647275 3.572681 28 C 7.602495 4.082149 1.346378 4.033714 4.571789 29 C 7.848458 3.620339 2.355936 4.946554 5.045847 30 C 6.926589 2.346917 3.614131 4.796958 4.628496 31 C 5.593942 1.355652 4.073115 3.684536 3.622266 32 H 7.993279 6.874468 6.524211 4.708074 3.122816 33 H 6.729190 3.345745 4.853779 4.246147 2.133525 34 H 4.077083 4.769211 5.746983 0.978850 3.236691 35 H 2.858963 2.265114 6.244410 3.361210 4.105459 36 H 2.451049 7.214455 10.600103 6.001616 6.793124 37 H 4.426897 8.677708 11.295111 6.499823 7.202984 38 H 6.776659 10.749614 12.580380 7.893307 8.701928 39 H 7.115663 9.692831 9.658095 5.724976 7.416997 40 H 4.911206 7.321489 7.914951 3.567277 5.593073 41 H 6.561667 4.514848 2.592999 2.248549 3.694389 42 H 8.887278 4.508544 2.599758 5.991416 6.008528 43 H 7.368513 2.559790 4.514131 5.766998 5.365279 44 H 4.108713 2.313047 6.128132 3.364916 2.072396 45 H 3.472744 3.844685 6.735626 2.717706 2.046491 46 H 4.221842 4.646607 5.538216 2.604089 5.144196 47 H 3.518543 4.379308 6.626869 3.933271 5.938440 48 H 4.646066 3.475190 4.927552 3.337892 5.216116 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428666 6.389667 0.000000 9 N 9.081723 11.159587 7.616890 0.000000 10 C 1.321598 1.358164 5.709032 9.847511 0.000000 11 C 2.203397 1.322046 5.621566 11.239006 2.086615 12 C 2.430500 3.595007 3.343635 9.958970 3.466765 13 C 3.268440 4.342376 2.936232 9.932569 4.233661 14 C 4.599306 5.839093 2.466974 10.019210 5.691045 15 C 5.704440 6.833320 3.156328 10.327284 6.707236 16 C 4.710471 6.397714 1.304290 8.879952 5.968029 17 C 5.996129 8.001294 2.305012 7.760184 7.316596 18 C 5.206861 7.320613 1.376171 6.856120 6.511070 19 C 8.152245 10.289599 6.471216 1.163350 9.004929 20 C 5.574345 7.804102 2.454857 5.389467 6.796820 21 C 6.461352 8.718336 3.724411 4.831536 7.647328 22 C 7.174219 9.428678 4.867731 3.509043 8.249701 23 C 7.105845 9.309486 5.075063 2.592283 8.080123 24 C 6.307346 8.456513 4.238822 3.509303 7.275946 25 C 5.491214 7.665103 2.858261 4.832204 6.594057 26 C 3.957203 4.230321 4.394356 11.253175 4.541248 27 C 4.285953 4.257666 5.157056 11.402379 4.592377 28 C 5.350066 4.781171 6.511977 12.711337 5.402356 29 C 6.050707 5.253999 7.185975 13.809658 6.094425 30 C 5.822870 5.227443 6.663071 13.695304 6.055185 31 C 4.846009 4.735333 5.331351 12.482860 5.328985 32 H 2.100625 2.150666 6.334715 9.547778 1.081667 33 H 3.230928 2.150416 6.103816 12.181875 3.146738 34 H 3.243108 4.991756 1.871847 8.084178 4.357721 35 H 5.084457 6.085148 3.317764 10.924887 6.118963 36 H 6.860056 8.892970 3.349007 7.722100 8.169877 37 H 6.823487 9.041541 4.066005 5.637484 8.039284 38 H 7.994571 10.234999 5.828121 3.490093 9.041226 39 H 6.579943 8.606265 4.881068 3.490952 7.420822 40 H 5.109722 7.161976 2.511452 5.648263 6.180048 41 H 4.072222 4.329053 4.902322 10.586746 4.387565 42 H 6.987853 5.959530 8.262293 14.807532 6.901854 43 H 6.627982 5.917325 7.425743 14.614052 6.839260 44 H 3.262675 3.967539 4.052636 10.891575 4.125049 45 H 2.527349 4.201093 2.745518 9.134503 3.762615 46 H 5.591154 6.853125 2.959127 9.580190 6.575816 47 H 6.617722 7.836889 3.472848 10.541529 7.685004 48 H 6.028969 6.810033 4.157516 11.270940 6.880154 11 12 13 14 15 11 C 0.000000 12 C 2.515771 0.000000 13 C 3.324615 1.554222 0.000000 14 C 4.741729 2.544915 1.562860 0.000000 15 C 5.811137 3.913761 2.553552 1.532997 0.000000 16 C 5.413848 2.953153 2.505731 1.501884 2.481028 17 C 7.162725 4.732638 4.781303 3.914689 4.691837 18 C 6.619498 4.331707 4.226564 3.661955 4.345263 19 C 10.280800 8.883317 8.850641 8.888965 9.227988 20 C 7.321049 5.299352 5.225552 4.916097 5.463664 21 C 8.295329 6.323324 6.462107 6.129650 6.763728 22 C 9.166609 7.399342 7.522798 7.323878 7.871943 23 C 9.169363 7.597787 7.555069 7.514600 7.902860 24 C 8.297950 6.772606 6.532880 6.569563 6.831072 25 C 7.331665 5.582474 5.284246 5.209774 5.523474 26 C 3.187089 2.502826 1.520208 2.534755 3.001390 27 C 3.557521 3.558767 2.529382 3.631769 3.688125 28 C 4.185429 4.691581 3.804259 4.784191 4.697675 29 C 4.494133 5.048808 4.347020 5.135727 5.138162 30 C 4.200514 4.366724 3.844401 4.425716 4.666243 31 C 3.551873 3.092122 2.557075 3.118733 3.625089 32 H 3.131246 4.454038 5.157543 6.595831 7.552597 33 H 1.080664 2.847597 3.526524 4.801368 5.821339 34 H 4.364743 2.663511 1.921354 2.472135 3.048942 35 H 4.863027 2.745062 2.170143 1.093044 2.158205 36 H 8.081081 5.685934 5.840125 4.953267 5.697654 37 H 8.534815 6.468573 6.753666 6.299220 7.052476 38 H 9.998033 8.254006 8.482715 8.257840 8.857733 39 H 8.554660 7.242240 6.880378 7.045075 7.164538 40 H 6.798186 5.117217 4.578734 4.582193 4.735978 41 H 3.863774 3.802599 2.722960 3.875162 3.838175 42 H 5.318138 6.093954 5.431341 6.189485 6.109495 43 H 4.863885 5.049451 4.694523 5.099556 5.379638 44 H 2.727866 1.090508 2.193506 2.811139 4.225810 45 H 3.309894 1.091115 2.181702 2.753212 4.188189 46 H 5.988419 4.210902 2.772400 2.166508 1.092399 47 H 6.772869 4.711506 3.507575 2.172276 1.092945 48 H 5.768977 4.233587 2.815854 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726415 6.610153 5.692775 0.000000 20 C 3.590448 2.535615 1.466761 4.226117 0.000000 21 C 4.716929 3.032160 2.500745 3.716796 1.403202 22 C 5.971900 4.410158 3.771767 2.451249 2.424116 23 C 6.314502 5.205639 4.263852 1.428932 2.797185 24 C 5.532192 4.942879 3.760028 2.451194 2.424734 25 C 4.148585 3.760438 2.481919 3.717147 1.402993 26 C 3.850543 6.217396 5.715598 10.202034 6.705089 27 C 4.868773 7.214293 6.515894 10.419012 7.308431 28 C 6.129091 8.515550 7.875196 11.751063 8.693014 29 C 6.577130 8.977059 8.523960 12.809245 9.494925 30 C 5.864790 8.201904 7.933822 12.641621 9.044845 31 C 4.514011 6.830175 6.574583 11.406408 7.713088 32 H 6.758710 7.926866 7.031296 8.800940 7.105709 33 H 5.676862 7.564049 7.156354 11.193140 8.008729 34 H 2.412579 4.131547 3.108342 7.020824 3.706416 35 H 2.121051 4.272452 4.332268 9.781110 5.694182 36 H 3.491442 1.081058 2.215522 6.611645 2.942264 37 H 4.824478 2.746881 2.727973 4.584402 2.163215 38 H 6.862376 5.077625 4.648240 2.673125 3.409001 39 H 6.175216 5.882383 4.631249 2.673440 3.409764 40 H 3.766964 4.026881 2.681387 4.593311 2.152999 41 H 4.889193 7.110244 6.236240 9.646790 6.839689 42 H 7.644922 10.048577 9.603924 13.824366 10.567540 43 H 6.510089 8.765728 8.639056 13.542078 9.826073 44 H 3.359280 5.080065 4.953188 9.799772 6.063421 45 H 2.559112 3.872547 3.486212 8.044700 4.415632 46 H 2.756284 4.797752 4.168789 8.517903 5.050189 47 H 2.702931 4.532663 4.420975 9.432968 5.596819 48 H 3.435156 5.726838 5.396878 10.189247 6.502773 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411227 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967979 8.999644 8.949175 7.849387 6.649529 27 C 8.626952 9.520550 9.268557 8.057355 6.989106 28 C 10.013249 10.904852 10.627429 9.395439 8.354287 29 C 10.780189 11.772928 11.622212 10.444003 9.319459 30 C 10.267463 11.363565 11.376842 10.291308 9.073639 31 C 8.911900 10.034652 10.110749 9.076578 7.823969 32 H 7.865382 8.297417 8.020968 7.270814 6.783067 33 H 9.012762 9.970619 10.030389 9.139846 8.091161 34 H 5.029806 5.920528 5.767948 4.661176 3.470787 35 H 6.797959 8.064103 8.383658 7.524502 6.151328 36 H 2.940043 4.261536 5.278861 5.290431 4.290539 37 H 1.085433 2.135515 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144949 1.084694 41 H 8.174259 8.951526 8.567820 7.305558 6.341034 42 H 11.858755 12.839033 12.658813 11.460791 10.359802 43 H 11.003319 12.152300 12.248384 11.207900 9.956661 44 H 7.008996 8.164332 8.485002 7.726782 6.498039 45 H 5.334388 6.431921 6.740072 6.042506 4.861859 46 H 6.414691 7.393624 7.255639 6.089193 4.861871 47 H 6.811100 7.960421 8.092334 7.110068 5.798248 48 H 7.818067 8.910432 8.888891 7.764422 6.488264 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507300 5.412232 6.187554 6.972855 7.047378 33 H 3.029398 3.508776 3.876228 3.858899 3.416972 34 H 3.192587 3.612352 4.998961 5.878809 5.632094 35 H 2.761866 4.048080 5.009122 5.062320 4.101979 36 H 7.271814 8.289962 9.586953 10.019026 9.199572 37 H 8.272367 9.073387 10.446772 11.099634 10.461948 38 H 9.975264 10.539594 11.924886 12.764242 12.310583 39 H 8.075251 8.096820 9.378974 10.520019 10.510153 40 H 5.840290 6.067376 7.410401 8.422125 8.265131 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383489 2.165420 1.084906 44 H 2.739428 3.977594 4.907962 4.960366 4.030939 45 H 3.453173 4.465101 5.683947 6.108619 5.413807 46 H 3.330034 3.685490 4.786078 5.491233 5.257725 47 H 4.009205 4.748954 5.679607 6.002461 5.433544 48 H 2.665091 3.207623 3.966938 4.283529 3.885934 31 32 33 34 35 31 C 0.000000 32 H 6.363735 0.000000 33 H 2.966036 4.162851 0.000000 34 H 4.428285 4.985621 4.936296 0.000000 35 H 2.822193 7.099961 4.713789 3.478325 0.000000 36 H 7.829352 8.731963 8.488231 5.171439 5.219358 37 H 9.082495 8.325754 9.186866 5.558688 6.815444 38 H 10.966880 9.046317 10.806828 6.942789 8.936767 39 H 9.374285 7.323932 9.421134 4.961533 8.060669 40 H 7.073769 6.435768 7.515801 2.703042 5.604243 41 H 3.371248 5.057623 4.094049 3.176234 4.531426 42 H 3.392061 7.729954 4.620950 6.934224 6.071505 43 H 2.137773 7.851819 3.940335 6.552803 4.572819 44 H 2.797352 5.163322 2.684256 3.641854 2.564916 45 H 4.096413 4.613591 3.793028 2.552825 3.055633 46 H 4.260106 7.310225 6.158655 2.615573 3.063796 47 H 4.433334 8.529888 6.745866 3.862378 2.517328 48 H 3.079622 7.765003 5.621530 3.717258 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324845 0.000000 38 H 4.726961 2.462525 0.000000 39 H 6.304209 4.963924 4.307898 0.000000 40 H 4.757361 4.302272 4.962781 2.477741 0.000000 41 H 8.185449 8.732002 9.991585 7.243208 5.377439 42 H 11.087159 12.184157 13.834830 11.494574 9.442844 43 H 9.714934 11.114602 13.068615 11.478518 9.188233 44 H 5.965974 7.011595 8.965294 8.253406 6.074686 45 H 4.771304 5.428329 7.243976 6.627386 4.575215 46 H 5.813990 6.860846 8.424719 6.308648 3.967741 47 H 5.432688 7.011837 8.900466 7.515355 5.117007 48 H 6.732076 8.111633 9.907422 8.018037 5.634602 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465625 5.956980 4.509835 0.000000 45 H 4.539663 7.164247 6.067668 1.773165 0.000000 46 H 3.523839 6.455147 6.092756 4.758795 4.400551 47 H 4.916976 6.925707 6.014404 4.911379 4.844922 48 H 3.563084 5.188412 4.586177 4.420200 4.745669 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327057 0.0737501 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8659690662 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8115626252 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= -0.000023 -0.000003 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 731. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 731. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2769 367. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000230 -0.000003051 -0.000001853 2 9 -0.000000544 -0.000001561 -0.000001080 3 9 0.000002209 0.000002616 0.000001238 4 8 0.000000621 0.000000919 0.000000029 5 7 -0.000002154 0.000001004 0.000000730 6 7 -0.000001998 0.000001218 0.000001240 7 7 -0.000002914 0.000002143 0.000001713 8 7 0.000000289 -0.000000899 -0.000000649 9 7 0.000000077 0.000001984 0.000001192 10 6 -0.000002771 0.000002309 0.000002183 11 6 -0.000002453 0.000001024 0.000001209 12 6 -0.000001420 -0.000000454 0.000000032 13 6 0.000000171 -0.000000060 -0.000000161 14 6 0.000000728 -0.000001321 -0.000000926 15 6 0.000002281 -0.000001026 -0.000001022 16 6 0.000000357 -0.000001743 -0.000001161 17 6 -0.000000434 -0.000002506 -0.000001645 18 6 0.000000086 -0.000001399 -0.000000786 19 6 0.000000187 0.000001399 0.000000912 20 6 0.000000030 -0.000000668 -0.000000387 21 6 -0.000000715 -0.000001013 -0.000000661 22 6 -0.000000497 -0.000000466 -0.000000159 23 6 -0.000000052 0.000000738 0.000000497 24 6 0.000000758 0.000001099 0.000000569 25 6 0.000000751 0.000000379 0.000000118 26 6 0.000000619 0.000000129 0.000000132 27 6 0.000001230 0.000001225 0.000000584 28 6 0.000001245 0.000001625 0.000000893 29 6 0.000001196 0.000000847 0.000000301 30 6 0.000000521 -0.000000242 -0.000000220 31 6 0.000000073 -0.000000464 -0.000000374 32 1 -0.000002958 0.000003074 0.000002474 33 1 -0.000002259 0.000000697 0.000000899 34 1 0.000000616 0.000000333 0.000000320 35 1 0.000000337 -0.000002024 -0.000001310 36 1 -0.000000644 -0.000003157 -0.000001853 37 1 -0.000001299 -0.000001862 -0.000000965 38 1 -0.000001223 -0.000000672 -0.000000216 39 1 0.000001374 0.000001920 0.000000998 40 1 0.000001318 0.000000718 0.000000197 41 1 0.000001463 0.000001820 0.000000945 42 1 0.000001350 0.000001135 0.000000519 43 1 0.000000130 -0.000000816 -0.000000544 44 1 -0.000001808 -0.000001045 -0.000000322 45 1 -0.000001693 -0.000000537 -0.000000044 46 1 0.000002728 -0.000000442 -0.000000763 47 1 0.000002721 -0.000001963 -0.000001737 48 1 0.000002603 -0.000000963 -0.000001089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003157 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000491 RMS 0.000000073 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= -4.55D-12 DEPred=-1.46D-11 R= 3.11D-01 Trust test= 3.11D-01 RLast= 8.75D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 263 262 261 260 259 258 257 256 255 254 RFO step: Lambda=-6.48919534D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.39759522D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002458 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 0.00000 0.00000 0.00000 0.00000 3.27922 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R4 2.54428 0.00000 0.00000 0.00000 0.00000 2.54429 R5 2.65515 -0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.84976 0.00000 0.00000 0.00000 0.00000 1.84976 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54119 -0.00000 0.00000 -0.00000 -0.00000 2.54119 R9 2.72580 -0.00000 0.00000 -0.00000 -0.00000 2.72580 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49830 -0.00000 0.00000 -0.00000 -0.00000 2.49830 R13 2.46475 -0.00000 0.00000 -0.00000 -0.00000 2.46475 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06076 -0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70029 0.00000 0.00000 0.00000 0.00000 2.70029 R33 2.65167 -0.00000 0.00000 -0.00000 -0.00000 2.65167 R34 2.65127 -0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65140 -0.00000 0.00000 -0.00000 -0.00000 2.65140 R38 2.05055 -0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64971 -0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 -0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 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 1.56443 0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85047 0.00000 0.00000 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0.03242 D103 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D104 3.13693 0.00000 0.00000 -0.00000 -0.00000 3.13693 D105 -0.02773 -0.00000 0.00000 -0.00000 -0.00000 -0.02773 D106 3.10241 -0.00000 0.00000 -0.00000 -0.00000 3.10240 D107 -3.13141 -0.00000 0.00000 0.00000 0.00000 -3.13141 D108 -0.00128 -0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.13922 -0.00000 0.00000 -0.00000 -0.00000 3.13922 D110 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D111 0.00334 -0.00000 0.00000 -0.00000 -0.00000 0.00334 D112 -3.13584 0.00000 0.00000 0.00000 0.00000 -3.13584 D113 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D114 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D115 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 D116 3.14016 0.00000 0.00000 0.00000 0.00000 3.14016 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D120 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13079 0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.534284D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995442 7.984301 6.706317 2 9 0 -2.014303 10.796734 2.824208 3 9 0 2.463747 9.476361 0.054287 4 8 0 1.049215 8.394194 4.507369 5 7 0 1.083032 11.160040 5.095507 6 7 0 2.108703 10.875576 5.924529 7 7 0 2.700845 12.490061 4.453912 8 7 0 -0.529433 7.361494 6.476605 9 7 0 3.814984 4.264222 11.912591 10 6 0 3.051101 11.699998 5.501639 11 6 0 1.454050 12.115008 4.224471 12 6 0 -0.144468 10.404107 5.144610 13 6 0 -0.084089 9.167660 4.204844 14 6 0 -1.387653 8.322018 4.372606 15 6 0 -1.376626 7.099755 3.447388 16 6 0 -1.519684 7.874236 5.800091 17 6 0 -2.201416 7.296721 8.061962 18 6 0 -0.888169 7.035719 7.764636 19 6 0 3.016084 4.736447 11.211059 20 6 0 0.111761 6.450621 8.664184 21 6 0 -0.089854 6.417307 10.052426 22 6 0 0.857271 5.852850 10.892013 23 6 0 2.034526 5.316014 10.349379 24 6 0 2.251845 5.351020 8.964597 25 6 0 1.295141 5.914785 8.134202 26 6 0 0.062860 9.644520 2.768863 27 6 0 1.203653 9.323510 2.033394 28 6 0 1.350577 9.800495 0.738776 29 6 0 0.394187 10.599687 0.128432 30 6 0 -0.749338 10.926287 0.851621 31 6 0 -0.894013 10.448220 2.145031 32 1 0 4.024369 11.736144 5.972219 33 1 0 0.792758 12.501757 3.462269 34 1 0 0.850016 7.941962 5.352327 35 1 0 -2.242499 8.956743 4.125405 36 1 0 -2.739547 7.104415 8.979633 37 1 0 -0.985672 6.851876 10.484659 38 1 0 0.697492 5.832419 11.965097 39 1 0 3.163807 4.934623 8.549071 40 1 0 1.454550 5.937031 7.061515 41 1 0 1.972611 8.706132 2.481049 42 1 0 0.543398 10.955660 -0.885222 43 1 0 -1.529816 11.547838 0.425534 44 1 0 -0.974930 11.057085 4.874128 45 1 0 -0.276419 10.078951 6.177758 46 1 0 -0.498369 6.482903 3.651090 47 1 0 -2.273728 6.494758 3.601388 48 1 0 -1.346471 7.412749 2.400486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893177 0.000000 3 F 8.733755 5.428514 0.000000 4 O 4.621973 4.241505 4.796032 0.000000 5 N 5.414239 3.858014 5.491361 2.827889 0.000000 6 N 5.918020 5.159203 6.045130 3.047641 1.349147 7 N 7.604136 5.268388 5.338099 4.416658 2.190415 8 N 2.553793 5.229313 7.394454 2.726992 4.351600 9 N 9.344848 12.619549 13.023502 8.918714 10.074151 10 C 7.198496 5.800245 5.912968 3.990547 2.080816 11 C 6.558985 3.965861 5.037100 3.753449 1.344738 12 C 4.052461 3.005778 5.794384 2.422954 1.442429 13 C 4.016675 2.878500 4.879948 1.405044 2.474880 14 C 2.853987 2.985707 5.900311 2.441659 3.831611 15 C 3.744810 3.802978 5.648881 2.946835 5.025150 16 C 1.735287 4.200182 7.172781 2.922452 4.250539 17 C 1.714940 6.302315 9.520369 4.940261 5.874750 18 C 2.541740 6.310407 8.754516 4.026003 5.293384 19 C 8.184113 11.505266 12.134473 7.885883 9.077402 20 C 3.979965 7.583809 9.424291 4.683525 5.988109 21 C 4.700464 8.667758 10.762968 5.996101 6.959902 22 C 6.075074 9.888246 11.539796 6.874514 7.862361 23 C 6.759603 10.151823 11.112229 6.676460 7.915880 24 C 6.290311 9.249876 9.821251 5.529386 7.076772 25 C 4.973013 7.936112 8.907047 4.400212 6.065588 26 C 5.254815 2.375976 3.627872 2.357672 2.958180 27 C 6.423557 3.626433 2.351183 2.647269 3.572664 28 C 7.602499 4.082148 1.346378 4.033707 4.571766 29 C 7.848464 3.620339 2.355936 4.946549 5.045824 30 C 6.926595 2.346916 3.614131 4.796955 4.628476 31 C 5.593946 1.355652 4.073115 3.684535 3.622251 32 H 7.993308 6.874447 6.524115 4.708074 3.122816 33 H 6.729169 3.345716 4.853820 4.246184 2.133525 34 H 4.077086 4.769217 5.746976 0.978850 3.236709 35 H 2.858964 2.265117 6.244417 3.361210 4.105456 36 H 2.451050 7.214461 10.600103 6.001615 6.793131 37 H 4.426899 8.677701 11.295091 6.499808 7.202970 38 H 6.776661 10.749610 12.580356 7.893295 8.701923 39 H 7.115661 9.692844 9.658096 5.724988 7.417045 40 H 4.911202 7.321505 7.914960 3.567298 5.593125 41 H 6.561667 4.514848 2.592999 2.248541 3.694375 42 H 8.887285 4.508543 2.599758 5.991411 6.008502 43 H 7.368520 2.559789 4.514131 5.766996 5.365259 44 H 4.108696 2.313061 6.128136 3.364916 2.072394 45 H 3.472754 3.844704 6.735615 2.717703 2.046492 46 H 4.221845 4.646604 5.538223 2.604086 5.144199 47 H 3.518549 4.379305 6.626881 3.933269 5.938442 48 H 4.646069 3.475183 4.927565 3.337888 5.216111 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428693 6.389693 0.000000 9 N 9.081756 11.159643 7.616889 0.000000 10 C 1.321598 1.358164 5.709063 9.847568 0.000000 11 C 2.203397 1.322046 5.621583 11.239041 2.086615 12 C 2.430501 3.595007 3.343636 9.958967 3.466766 13 C 3.268429 4.342377 2.936233 9.932565 4.233655 14 C 4.599308 5.839094 2.466973 10.019207 5.691046 15 C 5.704434 6.833320 3.156326 10.327280 6.707231 16 C 4.710490 6.397726 1.304289 8.879951 5.968049 17 C 5.996161 8.001310 2.305012 7.760184 7.316628 18 C 5.206894 7.320639 1.376171 6.856120 6.511106 19 C 8.152279 10.289652 6.471215 1.163350 9.004985 20 C 5.574380 7.804139 2.454857 5.389467 6.796865 21 C 6.461375 8.718355 3.724409 4.831537 7.647359 22 C 7.174243 9.428705 4.867729 3.509043 8.249737 23 C 7.105881 9.309536 5.075062 2.592283 8.080178 24 C 6.307395 8.456583 4.238823 3.509302 7.276017 25 C 5.491265 7.665168 2.858263 4.832204 6.594125 26 C 3.957171 4.230303 4.394356 11.253169 4.541216 27 C 4.285902 4.257645 5.157055 11.402368 4.592329 28 C 5.350008 4.781132 6.511977 12.711324 5.402291 29 C 6.050654 5.253948 7.185976 13.809648 6.094360 30 C 5.822831 5.227394 6.663073 13.695299 6.055132 31 C 4.845982 4.735299 5.331353 12.482857 5.328948 32 H 2.100625 2.150666 6.334751 9.547852 1.081667 33 H 3.230929 2.150416 6.103828 12.181904 3.146738 34 H 3.243116 4.991786 1.871850 8.084174 4.357741 35 H 5.084459 6.085137 3.317763 10.924885 6.118960 36 H 6.860090 8.892985 3.349006 7.722099 8.169910 37 H 6.823497 9.041540 4.066001 5.637485 8.039298 38 H 7.994587 10.235014 5.828119 3.490093 9.041253 39 H 6.580000 8.606353 4.881070 3.490951 7.420906 40 H 5.109784 7.162057 2.511455 5.648263 6.180129 41 H 4.072169 4.329046 4.902319 10.586731 4.387521 42 H 6.987796 5.959473 8.262294 14.807520 6.901783 43 H 6.627948 5.917272 7.425745 14.614049 6.839210 44 H 3.262680 3.967534 4.052627 10.891567 4.125050 45 H 2.527359 4.201095 2.745523 9.134493 3.762622 46 H 5.591147 6.853134 2.959125 9.580186 6.575816 47 H 6.617722 7.836889 3.472847 10.541527 7.685004 48 H 6.028953 6.810024 4.157514 11.270936 6.880138 11 12 13 14 15 11 C 0.000000 12 C 2.515770 0.000000 13 C 3.324623 1.554222 0.000000 14 C 4.741729 2.544916 1.562861 0.000000 15 C 5.811140 3.913760 2.553551 1.532996 0.000000 16 C 5.413854 2.953155 2.505731 1.501884 2.481028 17 C 7.162727 4.732634 4.781301 3.914689 4.691840 18 C 6.619511 4.331705 4.226563 3.661955 4.345264 19 C 10.280833 8.883314 8.850637 8.888963 9.227985 20 C 7.321070 5.299349 5.225549 4.916097 5.463664 21 C 8.295330 6.323308 6.462097 6.129646 6.763730 22 C 9.166618 7.399328 7.522789 7.323874 7.871944 23 C 9.169393 7.597785 7.555066 7.514598 7.902858 24 C 8.298000 6.772615 6.532885 6.569563 6.831066 25 C 7.331713 5.582486 5.284253 5.209775 5.523469 26 C 3.187086 2.502825 1.520208 2.534757 3.001391 27 C 3.557524 3.558762 2.529381 3.631773 3.688131 28 C 4.185420 4.691575 3.804258 4.784195 4.697682 29 C 4.494112 5.048806 4.347020 5.135732 5.138168 30 C 4.200487 4.366725 3.844402 4.425720 4.666246 31 C 3.551852 3.092125 2.557077 3.118735 3.625089 32 H 3.131246 4.454039 5.157534 6.595832 7.552590 33 H 1.080664 2.847595 3.526540 4.801367 5.821347 34 H 4.364771 2.663513 1.921355 2.472137 3.048941 35 H 4.863016 2.745064 2.170144 1.093044 2.158205 36 H 8.081080 5.685930 5.840123 4.953268 5.697658 37 H 8.534797 6.468547 6.753650 6.299214 7.052480 38 H 9.998030 8.253986 8.482702 8.257836 8.857735 39 H 8.554727 7.242258 6.880388 7.045076 7.164530 40 H 6.798251 5.117241 4.578750 4.582196 4.735968 41 H 3.863788 3.802591 2.722957 3.875166 3.838182 42 H 5.318114 6.093952 5.431341 6.189491 6.109502 43 H 4.863852 5.049454 4.694524 5.099559 5.379639 44 H 2.727857 1.090508 2.193505 2.811131 4.225803 45 H 3.309892 1.091115 2.181703 2.753221 4.188196 46 H 5.988431 4.210901 2.772398 2.166508 1.092399 47 H 6.772870 4.711506 3.507575 2.172276 1.092945 48 H 5.768975 4.233586 2.815853 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726414 6.610153 5.692775 0.000000 20 C 3.590448 2.535615 1.466761 4.226117 0.000000 21 C 4.716928 3.032162 2.500745 3.716796 1.403202 22 C 5.971899 4.410160 3.771767 2.451249 2.424116 23 C 6.314501 5.205639 4.263852 1.428932 2.797185 24 C 5.532192 4.942877 3.760028 2.451194 2.424733 25 C 4.148585 3.760436 2.481918 3.717146 1.402993 26 C 3.850545 6.217395 5.715597 10.202029 6.705087 27 C 4.868775 7.214292 6.515892 10.419002 7.308426 28 C 6.129093 8.515550 7.875194 11.751051 8.693009 29 C 6.577134 8.977061 8.523961 12.809237 9.494923 30 C 5.864794 8.201908 7.933824 12.641617 9.044844 31 C 4.514014 6.830177 6.574584 11.406405 7.713088 32 H 6.758733 7.926909 7.031343 8.801013 7.105767 33 H 5.676861 7.564037 7.156357 11.193167 8.008740 34 H 2.412583 4.131548 3.108343 7.020820 3.706415 35 H 2.121051 4.272452 4.332268 9.781109 5.694181 36 H 3.491443 1.081058 2.215521 6.611643 2.942263 37 H 4.824476 2.746886 2.727972 4.584403 2.163214 38 H 6.862374 5.077629 4.648240 2.673125 3.409001 39 H 6.175217 5.882381 4.631248 2.673439 3.409764 40 H 3.766964 4.026877 2.681386 4.593311 2.152999 41 H 4.889193 7.110241 6.236235 9.646777 6.839681 42 H 7.644927 10.048580 9.603925 13.824356 10.567537 43 H 6.510094 8.765733 8.639059 13.542075 9.826074 44 H 3.359269 5.080048 4.953175 9.799763 6.063409 45 H 2.559122 3.872549 3.486213 8.044691 4.415628 46 H 2.756283 4.797756 4.168790 8.517900 5.050189 47 H 2.702931 4.532669 4.420977 9.432966 5.596820 48 H 3.435155 5.726841 5.396879 10.189243 6.502772 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411227 1.403059 0.000000 24 C 2.793545 2.431378 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967969 8.999634 8.949171 7.849390 6.649534 27 C 8.626938 9.520535 9.268548 8.057355 6.989108 28 C 10.013236 10.904837 10.627419 9.395437 8.354288 29 C 10.780179 11.772917 11.622206 10.444003 9.319462 30 C 10.267455 11.363556 11.376839 10.291311 9.073645 31 C 8.911893 10.034646 10.110747 9.076583 7.823976 32 H 7.865428 8.297471 8.021039 7.270899 6.783146 33 H 9.012753 9.970618 10.030413 9.139890 8.091202 34 H 5.029797 5.920520 5.767945 4.661180 3.470794 35 H 6.797955 8.064100 8.383657 7.524503 6.151330 36 H 2.940046 4.261538 5.278859 5.290426 4.290534 37 H 1.085433 2.135516 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144950 1.084695 41 H 8.174242 8.951509 8.567809 7.305556 6.341034 42 H 11.858745 12.839021 12.658805 11.460791 10.359805 43 H 11.003313 12.152294 12.248382 11.207904 9.956667 44 H 7.008971 8.164310 8.484992 7.726784 6.498042 45 H 5.334370 6.431903 6.740064 6.042510 4.861867 46 H 6.414693 7.393625 7.255636 6.089187 4.861864 47 H 6.811108 7.960427 8.092333 7.110060 5.798240 48 H 7.818068 8.910432 8.888889 7.764416 6.488259 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789203 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507262 5.412170 6.187473 6.972776 7.047317 33 H 3.029417 3.508814 3.876260 3.858912 3.416965 34 H 3.192586 3.612347 4.998956 5.878806 5.632094 35 H 2.761869 4.048085 5.009128 5.062328 4.101986 36 H 7.271814 8.289960 9.586953 10.019030 9.199576 37 H 8.272351 9.073368 10.446753 11.099618 10.461936 38 H 9.975249 10.539575 11.924866 12.764226 12.310571 39 H 8.075259 8.096826 9.378977 10.520024 10.510161 40 H 5.840303 6.067388 7.410411 8.422136 8.265143 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383488 2.165421 1.084906 44 H 2.739432 3.977597 4.907967 4.960376 4.030950 45 H 3.453173 4.465093 5.683940 6.108618 5.413812 46 H 3.330034 3.685495 4.786083 5.491237 5.257725 47 H 4.009207 4.748961 5.679616 6.002469 5.433547 48 H 2.665092 3.207631 3.966948 4.283537 3.885936 31 32 33 34 35 31 C 0.000000 32 H 6.363694 0.000000 33 H 2.966029 4.162851 0.000000 34 H 4.428286 4.985639 4.936328 0.000000 35 H 2.822197 7.099959 4.713773 3.478328 0.000000 36 H 7.829355 8.732010 8.488214 5.171440 5.219358 37 H 9.082483 8.325785 9.186835 5.558675 6.815438 38 H 10.966869 9.046362 10.806814 6.942778 8.936763 39 H 9.374294 7.324030 9.421197 4.961541 8.060671 40 H 7.073782 6.435856 7.515862 2.703060 5.604246 41 H 3.371248 5.057564 4.094096 3.176226 4.531430 42 H 3.392062 7.729865 4.620961 6.934221 6.071514 43 H 2.137773 7.851761 3.940313 6.552803 4.572825 44 H 2.797362 5.163324 2.684241 3.641853 2.564908 45 H 4.096421 4.613601 3.793021 2.552825 3.055646 46 H 4.260104 7.310221 6.158674 2.615569 3.063796 47 H 4.433335 8.529888 6.745868 3.862378 2.517328 48 H 3.079620 7.764982 5.621538 3.717255 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324857 0.000000 38 H 4.726966 2.462525 0.000000 39 H 6.304203 4.963924 4.307898 0.000000 40 H 4.757353 4.302272 4.962781 2.477742 0.000000 41 H 8.185445 8.731980 9.991562 7.243212 5.377451 42 H 11.087163 12.184142 13.834813 11.494578 9.442853 43 H 9.714940 11.114591 13.068605 11.478526 9.188245 44 H 5.965956 7.011558 8.965265 8.253417 6.074701 45 H 4.771306 5.428301 7.243952 6.627397 4.575236 46 H 5.813993 6.860851 8.424721 6.308639 3.967728 47 H 5.432696 7.011850 8.900476 7.515342 5.116990 48 H 6.732080 8.111635 9.907423 8.018031 5.634595 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465625 5.956990 4.509848 0.000000 45 H 4.539650 7.164245 6.067677 1.773165 0.000000 46 H 3.523845 6.455151 6.092755 4.758789 4.400553 47 H 4.916983 6.925715 6.014406 4.911372 4.844931 48 H 3.563093 5.188420 4.586176 4.420196 4.745674 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327058 0.0737500 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8660745531 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8116680605 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= 0.000024 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 1126. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 1327 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1126. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2199 1152. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000200 -0.000002978 -0.000001911 2 9 -0.000000453 -0.000001629 -0.000000758 3 9 0.000002019 0.000002641 0.000001352 4 8 0.000000631 0.000000572 0.000000722 5 7 -0.000001918 0.000000368 0.000000872 6 7 -0.000002498 0.000001661 0.000001402 7 7 -0.000002728 0.000002166 0.000002041 8 7 0.000000587 -0.000000875 -0.000000637 9 7 0.000000179 0.000001962 0.000001275 10 6 -0.000002665 0.000002291 0.000001722 11 6 -0.000002314 0.000001271 0.000001104 12 6 -0.000001433 -0.000000269 0.000000013 13 6 0.000000094 -0.000000273 -0.000000099 14 6 0.000000793 -0.000001270 -0.000000998 15 6 0.000002312 -0.000001267 -0.000001263 16 6 0.000000377 -0.000001505 -0.000001040 17 6 -0.000000295 -0.000002590 -0.000001470 18 6 -0.000000051 -0.000001377 -0.000000988 19 6 0.000000020 0.000001406 0.000000834 20 6 0.000000025 -0.000000683 -0.000000484 21 6 -0.000000673 -0.000001104 -0.000000437 22 6 -0.000000840 -0.000000298 -0.000000089 23 6 0.000000214 0.000000660 0.000000364 24 6 0.000000839 0.000001090 0.000000542 25 6 0.000000788 0.000000438 0.000000128 26 6 0.000000374 0.000000234 -0.000000093 27 6 0.000001122 0.000001294 0.000000593 28 6 0.000001692 0.000001533 0.000000595 29 6 0.000001044 0.000000876 0.000000393 30 6 0.000000383 -0.000000197 -0.000000222 31 6 0.000000237 -0.000000618 -0.000000362 32 1 -0.000003048 0.000003033 0.000002491 33 1 -0.000002333 0.000000688 0.000000806 34 1 0.000000489 0.000000576 0.000000061 35 1 0.000000371 -0.000001940 -0.000001347 36 1 -0.000000753 -0.000003131 -0.000001901 37 1 -0.000001295 -0.000001906 -0.000000971 38 1 -0.000001241 -0.000000689 -0.000000210 39 1 0.000001378 0.000001943 0.000000969 40 1 0.000001342 0.000000695 0.000000227 41 1 0.000001445 0.000001868 0.000000878 42 1 0.000001381 0.000001148 0.000000444 43 1 0.000000179 -0.000000818 -0.000000552 44 1 -0.000001863 -0.000000996 -0.000000330 45 1 -0.000001723 -0.000000721 -0.000000144 46 1 0.000002691 -0.000000421 -0.000000757 47 1 0.000002732 -0.000001898 -0.000001699 48 1 0.000002590 -0.000000960 -0.000001066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003131 RMS 0.000001348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000534 RMS 0.000000077 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= -5.00D-12 DEPred=-1.53D-11 R= 3.26D-01 Trust test= 3.26D-01 RLast= 8.88D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 264 263 262 261 260 259 258 257 256 255 RFO step: Lambda=-7.22419358D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.39759561D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002502 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 -0.00000 0.00000 -0.00000 -0.00000 3.27922 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R4 2.54429 -0.00000 0.00000 -0.00000 -0.00000 2.54428 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.84976 -0.00000 0.00000 -0.00000 -0.00000 1.84976 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54119 0.00000 0.00000 0.00000 0.00000 2.54119 R9 2.72580 0.00000 0.00000 0.00000 0.00000 2.72580 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49830 0.00000 0.00000 0.00000 0.00000 2.49830 R13 2.46475 0.00000 0.00000 0.00000 0.00000 2.46475 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 -0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06076 0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 -0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70029 -0.00000 0.00000 -0.00000 -0.00000 2.70029 R33 2.65167 0.00000 0.00000 0.00000 0.00000 2.65167 R34 2.65127 0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65140 0.00000 0.00000 0.00000 0.00000 2.65140 R38 2.05055 0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64971 0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 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 1.56443 -0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85047 -0.00000 0.00000 -0.00000 -0.00000 1.85047 A3 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11244 -0.00000 0.00000 -0.00000 -0.00000 2.11243 A5 2.25108 0.00000 0.00000 0.00000 0.00000 2.25108 A6 1.78642 0.00000 0.00000 0.00000 0.00000 1.78642 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96125 -0.00000 0.00000 -0.00000 -0.00000 1.96125 A9 2.01067 0.00000 0.00000 -0.00000 -0.00000 2.01067 A10 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A11 2.15103 0.00000 0.00000 0.00000 0.00000 2.15103 A12 1.92756 -0.00000 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 1.94258 0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90267 -0.00000 0.00000 0.00000 0.00000 1.90267 A17 1.86640 -0.00000 0.00000 -0.00000 -0.00000 1.86640 A18 1.93474 -0.00000 0.00000 0.00000 0.00000 1.93475 A19 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91787 A20 1.89779 0.00000 0.00000 0.00000 0.00000 1.89779 A21 1.91674 -0.00000 0.00000 -0.00000 -0.00000 1.91674 A22 1.93029 -0.00000 0.00000 0.00000 0.00000 1.93029 A23 1.87349 0.00000 0.00000 0.00000 0.00000 1.87349 A24 1.91044 0.00000 0.00000 -0.00000 -0.00000 1.91044 A25 1.90219 -0.00000 0.00000 0.00000 0.00000 1.90219 A26 1.93024 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A27 1.93973 0.00000 0.00000 0.00000 0.00000 1.93973 A28 1.91418 -0.00000 0.00000 -0.00000 -0.00000 1.91418 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91405 0.00000 0.00000 0.00000 0.00000 1.91405 A31 1.90935 -0.00000 0.00000 0.00000 0.00000 1.90935 A32 1.89582 0.00000 0.00000 -0.00000 -0.00000 1.89582 A33 1.92139 0.00000 0.00000 -0.00000 -0.00000 1.92139 A34 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A35 1.92829 0.00000 0.00000 -0.00000 -0.00000 1.92829 A36 1.89764 0.00000 0.00000 0.00000 0.00000 1.89764 A37 1.89452 0.00000 0.00000 0.00000 0.00000 1.89452 A38 1.89240 0.00000 0.00000 0.00000 0.00000 1.89240 A39 1.98203 0.00000 0.00000 0.00000 0.00000 1.98203 A40 2.15582 -0.00000 0.00000 -0.00000 -0.00000 2.15581 A41 2.14534 -0.00000 0.00000 0.00000 0.00000 2.14534 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10815 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A44 2.24822 0.00000 0.00000 0.00000 0.00000 2.24822 A45 1.99045 0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08372 -0.00000 0.00000 0.00000 0.00000 2.08372 A47 2.20895 -0.00000 0.00000 -0.00000 -0.00000 2.20894 A48 2.11562 -0.00000 0.00000 -0.00000 -0.00000 2.11562 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07813 -0.00000 0.00000 -0.00000 -0.00000 2.07813 A51 2.10696 0.00000 0.00000 0.00000 0.00000 2.10696 A52 2.09791 0.00000 0.00000 0.00000 0.00000 2.09791 A53 2.07814 -0.00000 0.00000 -0.00000 -0.00000 2.07814 A54 2.08860 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A55 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A56 2.09302 0.00000 0.00000 -0.00000 -0.00000 2.09302 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09348 0.00000 0.00000 0.00000 0.00000 2.09348 A59 2.09722 0.00000 0.00000 -0.00000 -0.00000 2.09722 A60 2.08824 -0.00000 0.00000 -0.00000 -0.00000 2.08824 A61 2.09302 0.00000 0.00000 0.00000 0.00000 2.09302 A62 2.10192 -0.00000 0.00000 -0.00000 -0.00000 2.10192 A63 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A64 2.08254 0.00000 0.00000 0.00000 0.00000 2.08254 A65 2.09345 -0.00000 0.00000 -0.00000 -0.00000 2.09345 A66 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A67 2.13671 -0.00000 0.00000 -0.00000 -0.00000 2.13671 A68 2.04572 0.00000 0.00000 0.00000 0.00000 2.04572 A69 2.09382 -0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08747 0.00000 0.00000 0.00000 0.00000 2.08747 A71 2.10189 -0.00000 0.00000 -0.00000 -0.00000 2.10189 A72 2.07048 0.00000 0.00000 0.00000 0.00000 2.07048 A73 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A74 2.13573 -0.00000 0.00000 -0.00000 -0.00000 2.13573 A75 2.06327 0.00000 0.00000 0.00000 0.00000 2.06327 A76 2.10042 -0.00000 0.00000 -0.00000 -0.00000 2.10042 A77 2.11950 0.00000 0.00000 -0.00000 -0.00000 2.11950 A78 2.08233 -0.00000 0.00000 -0.00000 -0.00000 2.08233 A79 2.11930 0.00000 0.00000 -0.00000 -0.00000 2.11929 A80 2.08156 0.00000 0.00000 0.00000 0.00000 2.08156 A81 2.08326 -0.00000 0.00000 -0.00000 -0.00000 2.08326 A82 2.05437 0.00000 0.00000 0.00000 0.00000 2.05437 A83 2.14550 0.00000 0.00000 0.00000 0.00000 2.14550 A84 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14206 -0.00000 0.00000 -0.00000 -0.00000 3.14206 D1 0.00074 -0.00000 0.00000 -0.00000 -0.00000 0.00074 D2 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D3 0.00746 0.00000 0.00000 0.00000 0.00000 0.00746 D4 -3.10984 0.00000 0.00000 -0.00000 -0.00000 -3.10984 D5 1.28385 -0.00000 0.00000 -0.00000 -0.00000 1.28385 D6 -0.82652 -0.00000 0.00000 0.00000 0.00000 -0.82652 D7 -2.93370 0.00000 0.00000 0.00000 0.00000 -2.93370 D8 0.00848 -0.00000 0.00000 -0.00000 -0.00000 0.00848 D9 3.06138 -0.00000 0.00000 0.00000 0.00000 3.06138 D10 -0.01004 0.00000 0.00000 0.00000 0.00000 -0.01004 D11 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D12 -3.05384 -0.00000 0.00000 -0.00000 -0.00000 -3.05385 D13 0.09595 -0.00000 0.00000 -0.00001 -0.00001 0.09595 D14 -1.55450 -0.00000 0.00000 -0.00002 -0.00002 -1.55453 D15 2.58924 -0.00000 0.00000 -0.00003 -0.00003 2.58921 D16 0.54035 -0.00000 0.00000 -0.00003 -0.00003 0.54032 D17 1.47965 -0.00000 0.00000 -0.00002 -0.00002 1.47963 D18 -0.65979 -0.00000 0.00000 -0.00002 -0.00002 -0.65982 D19 -2.70869 -0.00000 0.00000 -0.00002 -0.00002 -2.70871 D20 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00449 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D23 -3.13479 0.00000 0.00000 0.00000 0.00000 -3.13479 D24 0.00667 0.00000 0.00000 -0.00000 -0.00000 0.00667 D25 3.13966 0.00000 0.00000 0.00000 0.00000 3.13966 D26 -0.00881 0.00000 0.00000 0.00000 0.00000 -0.00881 D27 3.13451 0.00000 0.00000 0.00001 0.00001 3.13451 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13811 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.621375D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995440 7.984302 6.706313 2 9 0 -2.014304 10.796741 2.824215 3 9 0 2.463719 9.476348 0.054261 4 8 0 1.049215 8.394200 4.507365 5 7 0 1.083040 11.160032 5.095516 6 7 0 2.108685 10.875574 5.924571 7 7 0 2.700882 12.490028 4.453944 8 7 0 -0.529429 7.361503 6.476603 9 7 0 3.814988 4.264236 11.912595 10 6 0 3.051103 11.699979 5.501692 11 6 0 1.454091 12.114982 4.224474 12 6 0 -0.144469 10.404112 5.144602 13 6 0 -0.084090 9.167664 4.204838 14 6 0 -1.387653 8.322021 4.372603 15 6 0 -1.376627 7.099756 3.447386 16 6 0 -1.519681 7.874242 5.800089 17 6 0 -2.201414 7.296722 8.061958 18 6 0 -0.888166 7.035724 7.764633 19 6 0 3.016088 4.736459 11.211061 20 6 0 0.111764 6.450627 8.664181 21 6 0 -0.089864 6.417290 10.052422 22 6 0 0.857262 5.852836 10.892009 23 6 0 2.034530 5.316024 10.349379 24 6 0 2.251862 5.351053 8.964600 25 6 0 1.295157 5.914816 8.134203 26 6 0 0.062854 9.644521 2.768855 27 6 0 1.203641 9.323506 2.033378 28 6 0 1.350557 9.800487 0.738758 29 6 0 0.394164 10.599680 0.128420 30 6 0 -0.749354 10.926287 0.851617 31 6 0 -0.894021 10.448223 2.145029 32 1 0 4.024358 11.736123 5.972300 33 1 0 0.792823 12.501724 3.462247 34 1 0 0.850015 7.941971 5.352324 35 1 0 -2.242498 8.956746 4.125402 36 1 0 -2.739547 7.104415 8.979627 37 1 0 -0.985692 6.851839 10.484653 38 1 0 0.697473 5.832386 11.965092 39 1 0 3.163834 4.934676 8.549076 40 1 0 1.454576 5.937078 7.061519 41 1 0 1.972600 8.706125 2.481029 42 1 0 0.543369 10.955652 -0.885237 43 1 0 -1.529833 11.547840 0.425535 44 1 0 -0.974922 11.057098 4.874113 45 1 0 -0.276434 10.078955 6.177748 46 1 0 -0.498370 6.482905 3.651088 47 1 0 -2.273729 6.494760 3.601390 48 1 0 -1.346474 7.412749 2.400483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893172 0.000000 3 F 8.733751 5.428514 0.000000 4 O 4.621972 4.241503 4.796040 0.000000 5 N 5.414234 3.858021 5.491385 2.827878 0.000000 6 N 5.917995 5.159211 6.045198 3.047649 1.349147 7 N 7.604132 5.268417 5.338138 4.416635 2.190415 8 N 2.553793 5.229307 7.394456 2.726990 4.351584 9 N 9.344848 12.619545 13.023521 8.918718 10.074130 10 C 7.198475 5.800265 5.913042 3.990541 2.080815 11 C 6.558991 3.965885 5.037104 3.753421 1.344738 12 C 4.052463 3.005768 5.794391 2.422953 1.442429 13 C 4.016675 2.878496 4.879949 1.405045 2.474880 14 C 2.853986 2.985705 5.900306 2.441658 3.831609 15 C 3.744807 3.802982 5.648871 2.946837 5.025150 16 C 1.735287 4.200176 7.172779 2.922450 4.250529 17 C 1.714940 6.302309 9.520370 4.940261 5.874741 18 C 2.541740 6.310402 8.754519 4.026003 5.293369 19 C 8.184113 11.505262 12.134489 7.885886 9.077382 20 C 3.979965 7.583804 9.424298 4.683525 5.988092 21 C 4.700463 8.667759 10.762985 5.996110 6.959901 22 C 6.075073 9.888246 11.539815 6.874523 7.862356 23 C 6.759603 10.151818 11.112243 6.676462 7.915860 24 C 6.290313 9.249866 9.821256 5.529380 7.076736 25 C 4.973014 7.936102 8.907048 4.400203 6.065551 26 C 5.254813 2.375975 3.627872 2.357674 2.958192 27 C 6.423555 3.626432 2.351183 2.647275 3.572682 28 C 7.602495 4.082149 1.346378 4.033714 4.571790 29 C 7.848458 3.620339 2.355936 4.946554 5.045848 30 C 6.926589 2.346917 3.614131 4.796958 4.628497 31 C 5.593941 1.355652 4.073115 3.684537 3.622267 32 H 7.993278 6.874468 6.524213 4.708074 3.122816 33 H 6.729190 3.345745 4.853778 4.246147 2.133525 34 H 4.077083 4.769211 5.746984 0.978850 3.236691 35 H 2.858963 2.265114 6.244409 3.361210 4.105459 36 H 2.451049 7.214454 10.600103 6.001616 6.793123 37 H 4.426897 8.677708 11.295112 6.499823 7.202984 38 H 6.776659 10.749614 12.580380 7.893308 8.701928 39 H 7.115663 9.692831 9.658096 5.724976 7.416997 40 H 4.911206 7.321489 7.914952 3.567277 5.593072 41 H 6.561667 4.514848 2.592999 2.248549 3.694389 42 H 8.887278 4.508544 2.599758 5.991416 6.008528 43 H 7.368513 2.559790 4.514131 5.766999 5.365279 44 H 4.108713 2.313046 6.128131 3.364916 2.072396 45 H 3.472744 3.844684 6.735627 2.717706 2.046491 46 H 4.221842 4.646607 5.538216 2.604089 5.144196 47 H 3.518543 4.379308 6.626869 3.933271 5.938440 48 H 4.646066 3.475190 4.927552 3.337892 5.216116 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428666 6.389666 0.000000 9 N 9.081722 11.159586 7.616890 0.000000 10 C 1.321598 1.358164 5.709031 9.847510 0.000000 11 C 2.203397 1.322046 5.621565 11.239005 2.086615 12 C 2.430500 3.595007 3.343635 9.958970 3.466765 13 C 3.268440 4.342376 2.936232 9.932569 4.233661 14 C 4.599306 5.839093 2.466974 10.019210 5.691045 15 C 5.704441 6.833320 3.156328 10.327283 6.707236 16 C 4.710470 6.397714 1.304290 8.879952 5.968029 17 C 5.996128 8.001294 2.305012 7.760184 7.316595 18 C 5.206860 7.320612 1.376171 6.856120 6.511069 19 C 8.152244 10.289598 6.471216 1.163350 9.004928 20 C 5.574344 7.804101 2.454857 5.389467 6.796818 21 C 6.461352 8.718335 3.724411 4.831536 7.647327 22 C 7.174218 9.428677 4.867731 3.509043 8.249699 23 C 7.105844 9.309485 5.075063 2.592283 8.080122 24 C 6.307345 8.456512 4.238822 3.509303 7.275945 25 C 5.491213 7.665102 2.858261 4.832204 6.594056 26 C 3.957203 4.230322 4.394356 11.253175 4.541248 27 C 4.285954 4.257667 5.157056 11.402379 4.592379 28 C 5.350068 4.781173 6.511978 12.711338 5.402358 29 C 6.050708 5.254000 7.185975 13.809658 6.094427 30 C 5.822871 5.227444 6.663071 13.695304 6.055186 31 C 4.846010 4.735334 5.331351 12.482860 5.328985 32 H 2.100625 2.150666 6.334714 9.547776 1.081667 33 H 3.230928 2.150416 6.103816 12.181874 3.146738 34 H 3.243107 4.991755 1.871847 8.084178 4.357720 35 H 5.084457 6.085148 3.317764 10.924887 6.118963 36 H 6.860055 8.892970 3.349007 7.722100 8.169875 37 H 6.823486 9.041541 4.066005 5.637484 8.039283 38 H 7.994570 10.234998 5.828122 3.490093 9.041225 39 H 6.579942 8.606264 4.881068 3.490952 7.420821 40 H 5.109721 7.161975 2.511452 5.648263 6.180047 41 H 4.072224 4.329053 4.902323 10.586747 4.387566 42 H 6.987854 5.959532 8.262293 14.807532 6.901856 43 H 6.627983 5.917326 7.425743 14.614053 6.839261 44 H 3.262675 3.967539 4.052636 10.891576 4.125049 45 H 2.527349 4.201093 2.745518 9.134503 3.762615 46 H 5.591154 6.853125 2.959127 9.580190 6.575816 47 H 6.617722 7.836889 3.472848 10.541529 7.685004 48 H 6.028970 6.810033 4.157516 11.270940 6.880154 11 12 13 14 15 11 C 0.000000 12 C 2.515771 0.000000 13 C 3.324615 1.554222 0.000000 14 C 4.741729 2.544915 1.562860 0.000000 15 C 5.811137 3.913761 2.553552 1.532997 0.000000 16 C 5.413848 2.953153 2.505731 1.501884 2.481028 17 C 7.162725 4.732638 4.781303 3.914689 4.691837 18 C 6.619498 4.331707 4.226564 3.661955 4.345263 19 C 10.280799 8.883318 8.850641 8.888965 9.227988 20 C 7.321049 5.299352 5.225552 4.916097 5.463664 21 C 8.295328 6.323324 6.462107 6.129650 6.763728 22 C 9.166608 7.399343 7.522798 7.323878 7.871943 23 C 9.169362 7.597788 7.555069 7.514600 7.902860 24 C 8.297949 6.772606 6.532880 6.569563 6.831072 25 C 7.331665 5.582475 5.284246 5.209774 5.523474 26 C 3.187090 2.502826 1.520208 2.534755 3.001390 27 C 3.557522 3.558767 2.529382 3.631769 3.688125 28 C 4.185429 4.691581 3.804259 4.784191 4.697674 29 C 4.494134 5.048807 4.347020 5.135726 5.138162 30 C 4.200515 4.366723 3.844401 4.425716 4.666243 31 C 3.551873 3.092122 2.557075 3.118732 3.625089 32 H 3.131246 4.454038 5.157543 6.595830 7.552597 33 H 1.080664 2.847597 3.526524 4.801368 5.821339 34 H 4.364742 2.663511 1.921354 2.472135 3.048942 35 H 4.863027 2.745062 2.170143 1.093044 2.158205 36 H 8.081080 5.685934 5.840125 4.953267 5.697654 37 H 8.534814 6.468574 6.753666 6.299220 7.052476 38 H 9.998032 8.254007 8.482715 8.257840 8.857733 39 H 8.554660 7.242241 6.880379 7.045075 7.164538 40 H 6.798185 5.117217 4.578734 4.582193 4.735978 41 H 3.863774 3.802599 2.722960 3.875163 3.838175 42 H 5.318139 6.093954 5.431341 6.189485 6.109495 43 H 4.863886 5.049450 4.694523 5.099555 5.379638 44 H 2.727866 1.090508 2.193506 2.811139 4.225810 45 H 3.309894 1.091115 2.181702 2.753212 4.188189 46 H 5.988419 4.210902 2.772400 2.166508 1.092399 47 H 6.772869 4.711506 3.507575 2.172276 1.092945 48 H 5.768977 4.233587 2.815854 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726416 6.610153 5.692775 0.000000 20 C 3.590448 2.535615 1.466761 4.226117 0.000000 21 C 4.716929 3.032160 2.500745 3.716796 1.403202 22 C 5.971900 4.410158 3.771767 2.451249 2.424116 23 C 6.314502 5.205639 4.263852 1.428932 2.797185 24 C 5.532192 4.942879 3.760028 2.451194 2.424734 25 C 4.148585 3.760438 2.481919 3.717147 1.402993 26 C 3.850543 6.217395 5.715598 10.202034 6.705089 27 C 4.868774 7.214293 6.515895 10.419012 7.308432 28 C 6.129091 8.515550 7.875196 11.751064 8.693015 29 C 6.577130 8.977058 8.523960 12.809246 9.494926 30 C 5.864789 8.201904 7.933822 12.641622 9.044845 31 C 4.514011 6.830175 6.574582 11.406408 7.713088 32 H 6.758709 7.926865 7.031294 8.800939 7.105708 33 H 5.676863 7.564049 7.156354 11.193139 8.008728 34 H 2.412579 4.131547 3.108342 7.020824 3.706416 35 H 2.121051 4.272452 4.332268 9.781110 5.694182 36 H 3.491442 1.081058 2.215522 6.611645 2.942264 37 H 4.824479 2.746881 2.727973 4.584402 2.163215 38 H 6.862376 5.077625 4.648240 2.673125 3.409001 39 H 6.175216 5.882383 4.631249 2.673440 3.409764 40 H 3.766964 4.026881 2.681387 4.593311 2.152999 41 H 4.889193 7.110244 6.236240 9.646791 6.839690 42 H 7.644922 10.048576 9.603924 13.824366 10.567540 43 H 6.510089 8.765728 8.639056 13.542078 9.826073 44 H 3.359280 5.080065 4.953189 9.799773 6.063421 45 H 2.559111 3.872547 3.486212 8.044700 4.415633 46 H 2.756284 4.797752 4.168789 8.517903 5.050189 47 H 2.702931 4.532663 4.420975 9.432967 5.596819 48 H 3.435156 5.726838 5.396878 10.189247 6.502773 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411227 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967979 8.999644 8.949175 7.849387 6.649529 27 C 8.626952 9.520550 9.268557 8.057356 6.989107 28 C 10.013250 10.904852 10.627430 9.395440 8.354288 29 C 10.780190 11.772929 11.622213 10.444003 9.319459 30 C 10.267463 11.363565 11.376842 10.291308 9.073640 31 C 8.911900 10.034652 10.110749 9.076578 7.823969 32 H 7.865380 8.297416 8.020967 7.270813 6.783066 33 H 9.012762 9.970619 10.030389 9.139845 8.091160 34 H 5.029806 5.920528 5.767949 4.661176 3.470787 35 H 6.797959 8.064103 8.383658 7.524502 6.151328 36 H 2.940043 4.261536 5.278861 5.290431 4.290539 37 H 1.085433 2.135515 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144949 1.084694 41 H 8.174259 8.951527 8.567821 7.305559 6.341035 42 H 11.858756 12.839034 12.658813 11.460792 10.359803 43 H 11.003318 12.152300 12.248384 11.207900 9.956661 44 H 7.008996 8.164332 8.485003 7.726782 6.498039 45 H 5.334388 6.431921 6.740072 6.042506 4.861859 46 H 6.414691 7.393624 7.255639 6.089193 4.861871 47 H 6.811100 7.960421 8.092334 7.110068 5.798248 48 H 7.818067 8.910432 8.888891 7.764421 6.488264 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396676 2.382780 2.726772 2.397722 1.386502 32 H 5.507301 5.412233 6.187557 6.972857 7.047379 33 H 3.029398 3.508776 3.876228 3.858899 3.416973 34 H 3.192587 3.612353 4.998961 5.878809 5.632095 35 H 2.761865 4.048079 5.009121 5.062319 4.101979 36 H 7.271814 8.289962 9.586953 10.019026 9.199571 37 H 8.272367 9.073387 10.446772 11.099634 10.461948 38 H 9.975264 10.539595 11.924887 12.764243 12.310583 39 H 8.075251 8.096821 9.378975 10.520019 10.510153 40 H 5.840290 6.067377 7.410402 8.422125 8.265131 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383489 2.165420 1.084906 44 H 2.739427 3.977594 4.907961 4.960366 4.030938 45 H 3.453173 4.465101 5.683947 6.108619 5.413806 46 H 3.330034 3.685491 4.786079 5.491234 5.257725 47 H 4.009205 4.748954 5.679607 6.002461 5.433544 48 H 2.665091 3.207623 3.966938 4.283529 3.885934 31 32 33 34 35 31 C 0.000000 32 H 6.363736 0.000000 33 H 2.966037 4.162851 0.000000 34 H 4.428285 4.985621 4.936295 0.000000 35 H 2.822192 7.099961 4.713790 3.478325 0.000000 36 H 7.829352 8.731961 8.488231 5.171439 5.219358 37 H 9.082495 8.325753 9.186866 5.558688 6.815444 38 H 10.966880 9.046316 10.806828 6.942789 8.936767 39 H 9.374285 7.323931 9.421133 4.961533 8.060669 40 H 7.073769 6.435767 7.515800 2.703042 5.604243 41 H 3.371248 5.057625 4.094048 3.176234 4.531426 42 H 3.392061 7.729956 4.620950 6.934224 6.071505 43 H 2.137773 7.851821 3.940336 6.552803 4.572819 44 H 2.797351 5.163322 2.684256 3.641854 2.564916 45 H 4.096413 4.613591 3.793028 2.552825 3.055632 46 H 4.260106 7.310225 6.158655 2.615573 3.063796 47 H 4.433334 8.529888 6.745866 3.862378 2.517328 48 H 3.079622 7.765003 5.621530 3.717258 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324845 0.000000 38 H 4.726961 2.462525 0.000000 39 H 6.304209 4.963924 4.307898 0.000000 40 H 4.757361 4.302272 4.962781 2.477741 0.000000 41 H 8.185449 8.732002 9.991585 7.243208 5.377440 42 H 11.087159 12.184158 13.834831 11.494575 9.442844 43 H 9.714933 11.114602 13.068615 11.478518 9.188233 44 H 5.965974 7.011596 8.965294 8.253406 6.074686 45 H 4.771304 5.428329 7.243976 6.627387 4.575215 46 H 5.813990 6.860846 8.424718 6.308648 3.967741 47 H 5.432688 7.011837 8.900466 7.515355 5.117007 48 H 6.732076 8.111633 9.907422 8.018037 5.634602 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465625 5.956980 4.509834 0.000000 45 H 4.539664 7.164246 6.067668 1.773165 0.000000 46 H 3.523839 6.455147 6.092756 4.758795 4.400551 47 H 4.916976 6.925706 6.014404 4.911379 4.844921 48 H 3.563083 5.188412 4.586177 4.420200 4.745669 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327057 0.0737501 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8659655129 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8115590735 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= -0.000024 -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 3.66D-15 for 2906. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2399 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2906. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2345 1314. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000233 -0.000003055 -0.000001853 2 9 -0.000000568 -0.000001551 -0.000001101 3 9 0.000002207 0.000002617 0.000001239 4 8 0.000000615 0.000000942 -0.000000009 5 7 -0.000002173 0.000001024 0.000000747 6 7 -0.000001992 0.000001199 0.000001222 7 7 -0.000002921 0.000002170 0.000001732 8 7 0.000000285 -0.000000902 -0.000000651 9 7 0.000000075 0.000001984 0.000001193 10 6 -0.000002771 0.000002305 0.000002178 11 6 -0.000002438 0.000000985 0.000001187 12 6 -0.000001416 -0.000000443 0.000000050 13 6 0.000000170 -0.000000051 -0.000000155 14 6 0.000000721 -0.000001326 -0.000000923 15 6 0.000002280 -0.000001024 -0.000001017 16 6 0.000000358 -0.000001748 -0.000001163 17 6 -0.000000436 -0.000002504 -0.000001645 18 6 0.000000086 -0.000001397 -0.000000785 19 6 0.000000192 0.000001398 0.000000910 20 6 0.000000030 -0.000000669 -0.000000387 21 6 -0.000000716 -0.000001012 -0.000000662 22 6 -0.000000495 -0.000000467 -0.000000158 23 6 -0.000000054 0.000000739 0.000000502 24 6 0.000000757 0.000001099 0.000000568 25 6 0.000000750 0.000000379 0.000000116 26 6 0.000000647 0.000000117 0.000000149 27 6 0.000001221 0.000001221 0.000000595 28 6 0.000001244 0.000001628 0.000000890 29 6 0.000001196 0.000000844 0.000000305 30 6 0.000000520 -0.000000242 -0.000000220 31 6 0.000000087 -0.000000456 -0.000000387 32 1 -0.000002958 0.000003075 0.000002474 33 1 -0.000002260 0.000000696 0.000000897 34 1 0.000000615 0.000000330 0.000000319 35 1 0.000000337 -0.000002033 -0.000001305 36 1 -0.000000642 -0.000003157 -0.000001853 37 1 -0.000001298 -0.000001862 -0.000000965 38 1 -0.000001223 -0.000000672 -0.000000216 39 1 0.000001374 0.000001920 0.000000998 40 1 0.000001317 0.000000720 0.000000197 41 1 0.000001468 0.000001815 0.000000951 42 1 0.000001349 0.000001134 0.000000522 43 1 0.000000130 -0.000000816 -0.000000544 44 1 -0.000001798 -0.000001051 -0.000000310 45 1 -0.000001691 -0.000000531 -0.000000042 46 1 0.000002729 -0.000000443 -0.000000763 47 1 0.000002721 -0.000001964 -0.000001737 48 1 0.000002603 -0.000000963 -0.000001089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003157 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000579 RMS 0.000000082 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= -5.46D-12 DEPred=-1.62D-11 R= 3.37D-01 Trust test= 3.37D-01 RLast= 9.03D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 265 264 263 262 261 260 259 258 257 256 RFO step: Lambda=-8.08269952D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.39759521D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002556 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 0.00000 0.00000 0.00000 0.00000 3.27922 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R4 2.54428 0.00000 0.00000 0.00000 0.00000 2.54429 R5 2.65515 -0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.84976 0.00000 0.00000 0.00000 0.00000 1.84976 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54119 -0.00000 0.00000 -0.00000 -0.00000 2.54119 R9 2.72580 -0.00000 0.00000 -0.00000 -0.00000 2.72580 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49830 -0.00000 0.00000 -0.00000 -0.00000 2.49830 R13 2.46475 -0.00000 0.00000 -0.00000 -0.00000 2.46475 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06076 -0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70029 0.00000 0.00000 0.00000 0.00000 2.70029 R33 2.65167 -0.00000 0.00000 -0.00000 -0.00000 2.65167 R34 2.65127 -0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65140 -0.00000 0.00000 -0.00000 -0.00000 2.65140 R38 2.05055 -0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64971 -0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 -0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 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 1.56443 0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85047 0.00000 0.00000 0.00000 0.00000 1.85047 A3 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11243 0.00000 0.00000 0.00000 0.00000 2.11244 A5 2.25108 -0.00000 0.00000 -0.00000 -0.00000 2.25108 A6 1.78642 -0.00000 0.00000 -0.00000 -0.00000 1.78642 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96125 0.00000 0.00000 0.00000 0.00000 1.96125 A9 2.01067 -0.00000 0.00000 0.00000 0.00000 2.01067 A10 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15103 -0.00000 0.00000 -0.00000 -0.00000 2.15103 A12 1.92756 0.00000 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 1.94258 -0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90267 0.00000 0.00000 -0.00000 -0.00000 1.90267 A17 1.86640 0.00000 0.00000 0.00000 0.00000 1.86640 A18 1.93475 0.00000 0.00000 -0.00000 -0.00000 1.93474 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89779 -0.00000 0.00000 -0.00000 -0.00000 1.89779 A21 1.91674 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000156 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.727330D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995442 7.984300 6.706317 2 9 0 -2.014303 10.796734 2.824207 3 9 0 2.463747 9.476361 0.054288 4 8 0 1.049214 8.394194 4.507369 5 7 0 1.083032 11.160041 5.095507 6 7 0 2.108704 10.875576 5.924527 7 7 0 2.700844 12.490062 4.453911 8 7 0 -0.529433 7.361494 6.476605 9 7 0 3.814984 4.264222 11.912591 10 6 0 3.051101 11.699999 5.501637 11 6 0 1.454049 12.115008 4.224470 12 6 0 -0.144468 10.404107 5.144610 13 6 0 -0.084090 9.167660 4.204845 14 6 0 -1.387654 8.322018 4.372606 15 6 0 -1.376626 7.099755 3.447388 16 6 0 -1.519684 7.874236 5.800092 17 6 0 -2.201416 7.296721 8.061962 18 6 0 -0.888170 7.035719 7.764636 19 6 0 3.016084 4.736446 11.211059 20 6 0 0.111761 6.450621 8.664184 21 6 0 -0.089854 6.417307 10.052426 22 6 0 0.857271 5.852850 10.892013 23 6 0 2.034526 5.316014 10.349379 24 6 0 2.251845 5.351020 8.964597 25 6 0 1.295141 5.914784 8.134202 26 6 0 0.062860 9.644520 2.768863 27 6 0 1.203653 9.323510 2.033395 28 6 0 1.350578 9.800495 0.738777 29 6 0 0.394188 10.599687 0.128433 30 6 0 -0.749338 10.926287 0.851621 31 6 0 -0.894013 10.448220 2.145031 32 1 0 4.024369 11.736144 5.972217 33 1 0 0.792756 12.501758 3.462269 34 1 0 0.850016 7.941962 5.352327 35 1 0 -2.242499 8.956743 4.125405 36 1 0 -2.739547 7.104415 8.979633 37 1 0 -0.985672 6.851876 10.484659 38 1 0 0.697493 5.832419 11.965097 39 1 0 3.163807 4.934623 8.549071 40 1 0 1.454550 5.937030 7.061515 41 1 0 1.972611 8.706132 2.481050 42 1 0 0.543400 10.955660 -0.885222 43 1 0 -1.529815 11.547838 0.425534 44 1 0 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6.302316 9.520369 4.940261 5.874751 18 C 2.541740 6.310408 8.754516 4.026003 5.293384 19 C 8.184113 11.505267 12.134471 7.885883 9.077402 20 C 3.979965 7.583810 9.424290 4.683525 5.988110 21 C 4.700464 8.667759 10.762967 5.996100 6.959902 22 C 6.075074 9.888246 11.539795 6.874514 7.862361 23 C 6.759603 10.151823 11.112228 6.676460 7.915881 24 C 6.290311 9.249876 9.821250 5.529386 7.076772 25 C 4.973013 7.936113 8.907046 4.400212 6.065589 26 C 5.254815 2.375976 3.627872 2.357671 2.958179 27 C 6.423557 3.626433 2.351183 2.647268 3.572663 28 C 7.602499 4.082148 1.346378 4.033707 4.571765 29 C 7.848465 3.620339 2.355936 4.946549 5.045823 30 C 6.926596 2.346916 3.614131 4.796955 4.628475 31 C 5.593946 1.355652 4.073115 3.684535 3.622251 32 H 7.993309 6.874447 6.524112 4.708074 3.122816 33 H 6.729169 3.345715 4.853820 4.246185 2.133525 34 H 4.077086 4.769217 5.746976 0.978850 3.236709 35 H 2.858964 2.265117 6.244417 3.361210 4.105456 36 H 2.451050 7.214462 10.600103 6.001615 6.793132 37 H 4.426899 8.677702 11.295090 6.499808 7.202970 38 H 6.776661 10.749611 12.580356 7.893295 8.701923 39 H 7.115661 9.692845 9.658095 5.724988 7.417045 40 H 4.911202 7.321505 7.914959 3.567298 5.593126 41 H 6.561667 4.514848 2.592999 2.248541 3.694375 42 H 8.887285 4.508543 2.599758 5.991410 6.008501 43 H 7.368521 2.559789 4.514131 5.766996 5.365259 44 H 4.108696 2.313062 6.128137 3.364916 2.072394 45 H 3.472754 3.844705 6.735615 2.717703 2.046492 46 H 4.221845 4.646604 5.538223 2.604085 5.144199 47 H 3.518549 4.379305 6.626881 3.933269 5.938442 48 H 4.646069 3.475182 4.927565 3.337888 5.216111 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428694 6.389694 0.000000 9 N 9.081757 11.159644 7.616889 0.000000 10 C 1.321598 1.358164 5.709064 9.847569 0.000000 11 C 2.203397 1.322046 5.621584 11.239042 2.086615 12 C 2.430501 3.595007 3.343636 9.958967 3.466766 13 C 3.268429 4.342377 2.936232 9.932565 4.233654 14 C 4.599308 5.839094 2.466973 10.019207 5.691046 15 C 5.704434 6.833320 3.156326 10.327280 6.707231 16 C 4.710491 6.397727 1.304289 8.879951 5.968049 17 C 5.996163 8.001311 2.305012 7.760184 7.316629 18 C 5.206895 7.320640 1.376171 6.856120 6.511108 19 C 8.152280 10.289654 6.471215 1.163350 9.004986 20 C 5.574381 7.804140 2.454857 5.389467 6.796866 21 C 6.461376 8.718356 3.724409 4.831537 7.647360 22 C 7.174244 9.428706 4.867729 3.509043 8.249739 23 C 7.105881 9.309538 5.075062 2.592283 8.080179 24 C 6.307396 8.456584 4.238823 3.509302 7.276018 25 C 5.491266 7.665169 2.858263 4.832204 6.594126 26 C 3.957170 4.230302 4.394356 11.253169 4.541215 27 C 4.285900 4.257644 5.157055 11.402367 4.592327 28 C 5.350006 4.781131 6.511976 12.711323 5.402289 29 C 6.050652 5.253946 7.185976 13.809647 6.094358 30 C 5.822830 5.227393 6.663073 13.695298 6.055131 31 C 4.845981 4.735297 5.331353 12.482857 5.328947 32 H 2.100625 2.150666 6.334752 9.547854 1.081667 33 H 3.230929 2.150416 6.103828 12.181905 3.146738 34 H 3.243116 4.991786 1.871850 8.084174 4.357742 35 H 5.084459 6.085137 3.317763 10.924885 6.118960 36 H 6.860092 8.892986 3.349006 7.722099 8.169911 37 H 6.823498 9.041541 4.066001 5.637485 8.039299 38 H 7.994588 10.235015 5.828119 3.490093 9.041254 39 H 6.580000 8.606354 4.881070 3.490951 7.420908 40 H 5.109784 7.162058 2.511455 5.648263 6.180130 41 H 4.072167 4.329045 4.902319 10.586731 4.387519 42 H 6.987795 5.959471 8.262293 14.807519 6.901781 43 H 6.627947 5.917270 7.425745 14.614049 6.839208 44 H 3.262680 3.967534 4.052627 10.891566 4.125050 45 H 2.527360 4.201095 2.745523 9.134492 3.762622 46 H 5.591147 6.853134 2.959125 9.580186 6.575816 47 H 6.617723 7.836889 3.472847 10.541527 7.685004 48 H 6.028953 6.810023 4.157514 11.270936 6.880137 11 12 13 14 15 11 C 0.000000 12 C 2.515770 0.000000 13 C 3.324623 1.554222 0.000000 14 C 4.741729 2.544916 1.562861 0.000000 15 C 5.811140 3.913760 2.553551 1.532996 0.000000 16 C 5.413854 2.953155 2.505732 1.501884 2.481028 17 C 7.162727 4.732634 4.781301 3.914689 4.691840 18 C 6.619512 4.331705 4.226563 3.661955 4.345264 19 C 10.280834 8.883314 8.850637 8.888963 9.227985 20 C 7.321071 5.299349 5.225549 4.916097 5.463664 21 C 8.295331 6.323308 6.462096 6.129646 6.763730 22 C 9.166618 7.399328 7.522788 7.323874 7.871944 23 C 9.169394 7.597784 7.555066 7.514598 7.902858 24 C 8.298001 6.772615 6.532885 6.569563 6.831066 25 C 7.331714 5.582486 5.284253 5.209775 5.523469 26 C 3.187085 2.502825 1.520208 2.534757 3.001391 27 C 3.557523 3.558762 2.529381 3.631773 3.688131 28 C 4.185419 4.691575 3.804258 4.784195 4.697682 29 C 4.494111 5.048806 4.347020 5.135732 5.138168 30 C 4.200486 4.366726 3.844402 4.425720 4.666246 31 C 3.551851 3.092126 2.557077 3.118735 3.625089 32 H 3.131246 4.454039 5.157533 6.595832 7.552590 33 H 1.080664 2.847595 3.526540 4.801367 5.821347 34 H 4.364772 2.663513 1.921355 2.472137 3.048940 35 H 4.863015 2.745064 2.170144 1.093044 2.158205 36 H 8.081080 5.685930 5.840123 4.953268 5.697658 37 H 8.534797 6.468546 6.753649 6.299214 7.052480 38 H 9.998030 8.253985 8.482702 8.257836 8.857735 39 H 8.554728 7.242258 6.880388 7.045076 7.164530 40 H 6.798252 5.117241 4.578750 4.582196 4.735968 41 H 3.863788 3.802591 2.722957 3.875165 3.838182 42 H 5.318113 6.093952 5.431341 6.189491 6.109502 43 H 4.863851 5.049454 4.694524 5.099559 5.379639 44 H 2.727856 1.090508 2.193505 2.811131 4.225803 45 H 3.309892 1.091115 2.181703 2.753222 4.188196 46 H 5.988431 4.210901 2.772398 2.166508 1.092399 47 H 6.772870 4.711507 3.507575 2.172276 1.092945 48 H 5.768975 4.233586 2.815853 2.172032 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726414 6.610153 5.692775 0.000000 20 C 3.590448 2.535615 1.466761 4.226117 0.000000 21 C 4.716928 3.032162 2.500745 3.716796 1.403202 22 C 5.971899 4.410160 3.771767 2.451249 2.424116 23 C 6.314501 5.205639 4.263852 1.428932 2.797185 24 C 5.532191 4.942877 3.760028 2.451194 2.424733 25 C 4.148585 3.760436 2.481918 3.717146 1.402993 26 C 3.850545 6.217395 5.715597 10.202029 6.705087 27 C 4.868775 7.214291 6.515891 10.419001 7.308426 28 C 6.129093 8.515550 7.875193 11.751050 8.693009 29 C 6.577135 8.977061 8.523961 12.809236 9.494923 30 C 5.864794 8.201908 7.933824 12.641617 9.044844 31 C 4.514015 6.830178 6.574584 11.406405 7.713089 32 H 6.758734 7.926911 7.031344 8.801015 7.105769 33 H 5.676861 7.564037 7.156357 11.193167 8.008741 34 H 2.412583 4.131549 3.108343 7.020820 3.706415 35 H 2.121051 4.272452 4.332268 9.781109 5.694181 36 H 3.491443 1.081058 2.215521 6.611643 2.942263 37 H 4.824475 2.746886 2.727972 4.584403 2.163214 38 H 6.862374 5.077629 4.648240 2.673125 3.409001 39 H 6.175217 5.882381 4.631248 2.673439 3.409764 40 H 3.766964 4.026877 2.681386 4.593311 2.152999 41 H 4.889193 7.110240 6.236235 9.646776 6.839681 42 H 7.644927 10.048580 9.603925 13.824355 10.567537 43 H 6.510094 8.765733 8.639059 13.542075 9.826075 44 H 3.359269 5.080047 4.953174 9.799762 6.063408 45 H 2.559123 3.872550 3.486213 8.044690 4.415628 46 H 2.756283 4.797756 4.168790 8.517900 5.050189 47 H 2.702931 4.532669 4.420977 9.432966 5.596820 48 H 3.435155 5.726841 5.396879 10.189243 6.502772 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411227 1.403059 0.000000 24 C 2.793545 2.431378 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967968 8.999634 8.949171 7.849390 6.649534 27 C 8.626938 9.520535 9.268548 8.057354 6.989108 28 C 10.013235 10.904836 10.627419 9.395437 8.354288 29 C 10.780179 11.772916 11.622205 10.444003 9.319461 30 C 10.267455 11.363556 11.376839 10.291311 9.073645 31 C 8.911893 10.034646 10.110747 9.076583 7.823976 32 H 7.865429 8.297472 8.021041 7.270901 6.783148 33 H 9.012753 9.970618 10.030413 9.139891 8.091203 34 H 5.029797 5.920520 5.767945 4.661180 3.470794 35 H 6.797955 8.064100 8.383657 7.524503 6.151330 36 H 2.940047 4.261538 5.278859 5.290426 4.290534 37 H 1.085433 2.135516 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144950 1.084695 41 H 8.174241 8.951508 8.567808 7.305555 6.341033 42 H 11.858744 12.839020 12.658804 11.460791 10.359804 43 H 11.003313 12.152294 12.248382 11.207904 9.956667 44 H 7.008970 8.164309 8.484992 7.726783 6.498042 45 H 5.334369 6.431903 6.740063 6.042509 4.861867 46 H 6.414693 7.393625 7.255636 6.089187 4.861864 47 H 6.811108 7.960427 8.092334 7.110060 5.798240 48 H 7.818068 8.910432 8.888889 7.764417 6.488259 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789203 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507261 5.412168 6.187471 6.972774 7.047315 33 H 3.029417 3.508814 3.876261 3.858912 3.416964 34 H 3.192586 3.612347 4.998955 5.878805 5.632094 35 H 2.761869 4.048085 5.009129 5.062328 4.101987 36 H 7.271814 8.289960 9.586953 10.019030 9.199577 37 H 8.272351 9.073367 10.446753 11.099618 10.461936 38 H 9.975249 10.539575 11.924866 12.764226 12.310571 39 H 8.075259 8.096825 9.378977 10.520023 10.510161 40 H 5.840303 6.067388 7.410411 8.422135 8.265143 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383488 2.165421 1.084906 44 H 2.739433 3.977597 4.907968 4.960376 4.030951 45 H 3.453173 4.465093 5.683940 6.108618 5.413812 46 H 3.330034 3.685495 4.786083 5.491237 5.257725 47 H 4.009207 4.748961 5.679616 6.002469 5.433547 48 H 2.665092 3.207631 3.966948 4.283537 3.885936 31 32 33 34 35 31 C 0.000000 32 H 6.363693 0.000000 33 H 2.966028 4.162851 0.000000 34 H 4.428286 4.985640 4.936328 0.000000 35 H 2.822198 7.099959 4.713773 3.478328 0.000000 36 H 7.829356 8.732012 8.488214 5.171440 5.219358 37 H 9.082483 8.325786 9.186835 5.558675 6.815438 38 H 10.966869 9.046363 10.806814 6.942778 8.936762 39 H 9.374294 7.324032 9.421198 4.961541 8.060671 40 H 7.073783 6.435858 7.515863 2.703060 5.604246 41 H 3.371248 5.057562 4.094097 3.176225 4.531430 42 H 3.392062 7.729863 4.620961 6.934220 6.071514 43 H 2.137773 7.851759 3.940312 6.552803 4.572826 44 H 2.797363 5.163324 2.684240 3.641853 2.564908 45 H 4.096422 4.613601 3.793021 2.552824 3.055646 46 H 4.260104 7.310221 6.158674 2.615569 3.063796 47 H 4.433335 8.529888 6.745868 3.862378 2.517328 48 H 3.079620 7.764981 5.621538 3.717255 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324857 0.000000 38 H 4.726966 2.462525 0.000000 39 H 6.304203 4.963924 4.307898 0.000000 40 H 4.757353 4.302272 4.962781 2.477742 0.000000 41 H 8.185445 8.731979 9.991561 7.243211 5.377450 42 H 11.087163 12.184141 13.834813 11.494577 9.442853 43 H 9.714940 11.114592 13.068605 11.478526 9.188245 44 H 5.965956 7.011558 8.965264 8.253417 6.074701 45 H 4.771306 5.428300 7.243951 6.627397 4.575236 46 H 5.813993 6.860851 8.424721 6.308639 3.967728 47 H 5.432696 7.011850 8.900476 7.515342 5.116990 48 H 6.732080 8.111635 9.907423 8.018031 5.634595 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465625 5.956991 4.509849 0.000000 45 H 4.539649 7.164245 6.067678 1.773165 0.000000 46 H 3.523845 6.455150 6.092754 4.758789 4.400553 47 H 4.916983 6.925715 6.014406 4.911372 4.844932 48 H 3.563093 5.188420 4.586176 4.420196 4.745675 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327058 0.0737500 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8660788441 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8116723496 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= 0.000025 0.000002 -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 384. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1327 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 1327 706. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000197 -0.000002974 -0.000001911 2 9 -0.000000428 -0.000001639 -0.000000735 3 9 0.000002020 0.000002640 0.000001351 4 8 0.000000637 0.000000547 0.000000763 5 7 -0.000001897 0.000000345 0.000000854 6 7 -0.000002506 0.000001683 0.000001422 7 7 -0.000002720 0.000002139 0.000002022 8 7 0.000000593 -0.000000871 -0.000000636 9 7 0.000000181 0.000001961 0.000001275 10 6 -0.000002664 0.000002294 0.000001726 11 6 -0.000002329 0.000001313 0.000001127 12 6 -0.000001437 -0.000000280 -0.000000006 13 6 0.000000094 -0.000000284 -0.000000104 14 6 0.000000800 -0.000001264 -0.000001001 15 6 0.000002313 -0.000001271 -0.000001268 16 6 0.000000376 -0.000001500 -0.000001037 17 6 -0.000000293 -0.000002592 -0.000001469 18 6 -0.000000052 -0.000001379 -0.000000989 19 6 0.000000013 0.000001408 0.000000834 20 6 0.000000025 -0.000000683 -0.000000485 21 6 -0.000000672 -0.000001105 -0.000000435 22 6 -0.000000843 -0.000000296 -0.000000090 23 6 0.000000217 0.000000660 0.000000359 24 6 0.000000840 0.000001090 0.000000544 25 6 0.000000789 0.000000439 0.000000130 26 6 0.000000345 0.000000246 -0.000000111 27 6 0.000001130 0.000001298 0.000000582 28 6 0.000001695 0.000001530 0.000000597 29 6 0.000001043 0.000000880 0.000000389 30 6 0.000000383 -0.000000197 -0.000000222 31 6 0.000000224 -0.000000627 -0.000000350 32 1 -0.000003049 0.000003032 0.000002491 33 1 -0.000002332 0.000000689 0.000000808 34 1 0.000000488 0.000000580 0.000000061 35 1 0.000000371 -0.000001930 -0.000001352 36 1 -0.000000755 -0.000003131 -0.000001901 37 1 -0.000001296 -0.000001907 -0.000000970 38 1 -0.000001241 -0.000000689 -0.000000210 39 1 0.000001378 0.000001943 0.000000968 40 1 0.000001342 0.000000694 0.000000227 41 1 0.000001440 0.000001873 0.000000872 42 1 0.000001382 0.000001149 0.000000442 43 1 0.000000180 -0.000000818 -0.000000552 44 1 -0.000001874 -0.000000991 -0.000000341 45 1 -0.000001725 -0.000000727 -0.000000146 46 1 0.000002690 -0.000000421 -0.000000757 47 1 0.000002731 -0.000001897 -0.000001698 48 1 0.000002589 -0.000000960 -0.000001066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003131 RMS 0.000001348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000626 RMS 0.000000087 Search for a local minimum. Step number 266 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 266 DE= 2.00D-11 DEPred=-1.73D-11 R=-1.16D+00 Trust test=-1.16D+00 RLast= 9.22D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 266 265 264 263 262 261 260 259 258 257 RFO step: Lambda=-9.07535397D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.39759562D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002618 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 -0.00000 0.00000 -0.00000 -0.00000 3.27922 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R4 2.54429 -0.00000 0.00000 -0.00000 -0.00000 2.54428 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.84976 -0.00000 0.00000 -0.00000 -0.00000 1.84976 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54119 0.00000 0.00000 0.00000 0.00000 2.54119 R9 2.72580 0.00000 0.00000 0.00000 0.00000 2.72580 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49830 0.00000 0.00000 0.00000 0.00000 2.49830 R13 2.46475 0.00000 0.00000 0.00000 0.00000 2.46475 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 -0.00000 0.00000 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2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65140 0.00000 0.00000 0.00000 0.00000 2.65140 R38 2.05055 0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64971 0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 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 1.56443 -0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85047 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.03241 D103 0.00100 -0.00000 0.00000 -0.00000 -0.00000 0.00100 D104 3.13693 -0.00000 0.00000 0.00000 0.00000 3.13693 D105 -0.02773 0.00000 0.00000 0.00000 0.00000 -0.02773 D106 3.10240 0.00000 0.00000 0.00000 0.00000 3.10241 D107 -3.13141 0.00000 0.00000 0.00000 0.00000 -3.13141 D108 -0.00128 0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.13922 0.00000 0.00000 0.00000 0.00000 3.13922 D110 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D111 0.00334 0.00000 0.00000 0.00000 0.00000 0.00334 D112 -3.13584 0.00000 0.00000 -0.00000 -0.00000 -3.13584 D113 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D114 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D115 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 D116 3.14016 -0.00000 0.00000 -0.00000 -0.00000 3.14016 D117 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D120 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D121 3.13079 -0.00000 0.00000 0.00000 0.00000 3.13079 D122 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.852100D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995440 7.984302 6.706312 2 9 0 -2.014304 10.796741 2.824215 3 9 0 2.463718 9.476348 0.054260 4 8 0 1.049215 8.394200 4.507365 5 7 0 1.083041 11.160032 5.095516 6 7 0 2.108684 10.875574 5.924573 7 7 0 2.700883 12.490027 4.453945 8 7 0 -0.529428 7.361503 6.476603 9 7 0 3.814987 4.264236 11.912595 10 6 0 3.051103 11.699979 5.501694 11 6 0 1.454092 12.114981 4.224474 12 6 0 -0.144469 10.404112 5.144602 13 6 0 -0.084090 9.167664 4.204838 14 6 0 -1.387652 8.322021 4.372602 15 6 0 -1.376627 7.099756 3.447386 16 6 0 -1.519680 7.874242 5.800089 17 6 0 -2.201413 7.296722 8.061958 18 6 0 -0.888166 7.035724 7.764633 19 6 0 3.016088 4.736459 11.211061 20 6 0 0.111764 6.450628 8.664181 21 6 0 -0.089864 6.417290 10.052422 22 6 0 0.857262 5.852836 10.892009 23 6 0 2.034530 5.316024 10.349379 24 6 0 2.251862 5.351054 8.964600 25 6 0 1.295158 5.914816 8.134203 26 6 0 0.062854 9.644521 2.768855 27 6 0 1.203641 9.323506 2.033378 28 6 0 1.350556 9.800487 0.738757 29 6 0 0.394163 10.599681 0.128420 30 6 0 -0.749355 10.926287 0.851617 31 6 0 -0.894021 10.448223 2.145029 32 1 0 4.024358 11.736122 5.972302 33 1 0 0.792825 12.501723 3.462247 34 1 0 0.850016 7.941971 5.352324 35 1 0 -2.242498 8.956746 4.125401 36 1 0 -2.739547 7.104415 8.979627 37 1 0 -0.985692 6.851839 10.484653 38 1 0 0.697473 5.832386 11.965092 39 1 0 3.163835 4.934676 8.549076 40 1 0 1.454577 5.937078 7.061519 41 1 0 1.972600 8.706125 2.481028 42 1 0 0.543368 10.955652 -0.885237 43 1 0 -1.529834 11.547840 0.425535 44 1 0 -0.974922 11.057098 4.874112 45 1 0 -0.276434 10.078955 6.177748 46 1 0 -0.498370 6.482905 3.651088 47 1 0 -2.273729 6.494760 3.601390 48 1 0 -1.346474 7.412749 2.400483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893171 0.000000 3 F 8.733751 5.428514 0.000000 4 O 4.621972 4.241503 4.796041 0.000000 5 N 5.414233 3.858021 5.491386 2.827877 0.000000 6 N 5.917994 5.159211 6.045201 3.047650 1.349147 7 N 7.604131 5.268418 5.338140 4.416634 2.190415 8 N 2.553793 5.229307 7.394456 2.726990 4.351583 9 N 9.344848 12.619544 13.023522 8.918718 10.074130 10 C 7.198474 5.800265 5.913044 3.990541 2.080815 11 C 6.558991 3.965886 5.037104 3.753420 1.344738 12 C 4.052463 3.005767 5.794391 2.422953 1.442429 13 C 4.016675 2.878495 4.879949 1.405045 2.474880 14 C 2.853986 2.985705 5.900306 2.441658 3.831609 15 C 3.744807 3.802982 5.648871 2.946837 5.025150 16 C 1.735287 4.200176 7.172779 2.922450 4.250529 17 C 1.714940 6.302308 9.520370 4.940261 5.874740 18 C 2.541740 6.310401 8.754520 4.026003 5.293369 19 C 8.184113 11.505261 12.134491 7.885886 9.077381 20 C 3.979965 7.583803 9.424299 4.683525 5.988091 21 C 4.700463 8.667758 10.762985 5.996110 6.959901 22 C 6.075073 9.888245 11.539816 6.874523 7.862356 23 C 6.759603 10.151818 11.112244 6.676462 7.915860 24 C 6.290313 9.249865 9.821257 5.529380 7.076735 25 C 4.973014 7.936101 8.907049 4.400203 6.065551 26 C 5.254813 2.375975 3.627872 2.357675 2.958193 27 C 6.423555 3.626432 2.351183 2.647276 3.572683 28 C 7.602494 4.082149 1.346378 4.033715 4.571791 29 C 7.848457 3.620339 2.355936 4.946554 5.045849 30 C 6.926588 2.346917 3.614131 4.796959 4.628497 31 C 5.593941 1.355652 4.073115 3.684537 3.622267 32 H 7.993277 6.874469 6.524217 4.708074 3.122816 33 H 6.729190 3.345746 4.853778 4.246146 2.133525 34 H 4.077083 4.769211 5.746984 0.978850 3.236691 35 H 2.858963 2.265113 6.244409 3.361209 4.105459 36 H 2.451049 7.214454 10.600104 6.001615 6.793123 37 H 4.426897 8.677707 11.295113 6.499823 7.202984 38 H 6.776659 10.749613 12.580381 7.893308 8.701928 39 H 7.115663 9.692830 9.658097 5.724976 7.416996 40 H 4.911206 7.321489 7.914952 3.567277 5.593071 41 H 6.561667 4.514848 2.592999 2.248550 3.694390 42 H 8.887277 4.508544 2.599758 5.991417 6.008529 43 H 7.368512 2.559790 4.514131 5.766999 5.365280 44 H 4.108713 2.313045 6.128131 3.364916 2.072396 45 H 3.472743 3.844683 6.735627 2.717706 2.046491 46 H 4.221842 4.646607 5.538216 2.604089 5.144196 47 H 3.518543 4.379308 6.626869 3.933271 5.938440 48 H 4.646066 3.475190 4.927552 3.337892 5.216116 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428665 6.389665 0.000000 9 N 9.081721 11.159584 7.616890 0.000000 10 C 1.321598 1.358164 5.709030 9.847509 0.000000 11 C 2.203397 1.322046 5.621565 11.239005 2.086615 12 C 2.430500 3.595007 3.343635 9.958971 3.466765 13 C 3.268440 4.342376 2.936232 9.932569 4.233661 14 C 4.599306 5.839093 2.466974 10.019210 5.691045 15 C 5.704441 6.833320 3.156328 10.327283 6.707236 16 C 4.710469 6.397713 1.304290 8.879952 5.968028 17 C 5.996127 8.001293 2.305012 7.760184 7.316594 18 C 5.206859 7.320611 1.376171 6.856120 6.511067 19 C 8.152243 10.289596 6.471216 1.163350 9.004926 20 C 5.574343 7.804100 2.454857 5.389467 6.796817 21 C 6.461350 8.718334 3.724411 4.831536 7.647326 22 C 7.174217 9.428676 4.867731 3.509043 8.249698 23 C 7.105843 9.309484 5.075063 2.592283 8.080120 24 C 6.307344 8.456511 4.238822 3.509303 7.275943 25 C 5.491212 7.665101 2.858261 4.832204 6.594054 26 C 3.957205 4.230323 4.394356 11.253175 4.541250 27 C 4.285956 4.257668 5.157057 11.402380 4.592381 28 C 5.350070 4.781174 6.511978 12.711339 5.402360 29 C 6.050710 5.254002 7.185975 13.809659 6.094429 30 C 5.822872 5.227446 6.663071 13.695305 6.055188 31 C 4.846011 4.735335 5.331351 12.482860 5.328987 32 H 2.100625 2.150666 6.334713 9.547774 1.081667 33 H 3.230928 2.150416 6.103815 12.181874 3.146738 34 H 3.243107 4.991754 1.871847 8.084179 4.357719 35 H 5.084457 6.085148 3.317764 10.924887 6.118963 36 H 6.860054 8.892969 3.349007 7.722100 8.169874 37 H 6.823485 9.041540 4.066006 5.637484 8.039282 38 H 7.994569 10.234997 5.828122 3.490093 9.041224 39 H 6.579941 8.606262 4.881068 3.490952 7.420820 40 H 5.109720 7.161973 2.511452 5.648263 6.180046 41 H 4.072226 4.329054 4.902323 10.586748 4.387568 42 H 6.987856 5.959534 8.262293 14.807533 6.901858 43 H 6.627984 5.917328 7.425742 14.614053 6.839263 44 H 3.262675 3.967540 4.052637 10.891577 4.125049 45 H 2.527349 4.201093 2.745518 9.134504 3.762615 46 H 5.591154 6.853125 2.959127 9.580190 6.575816 47 H 6.617722 7.836890 3.472848 10.541529 7.685004 48 H 6.028970 6.810034 4.157516 11.270940 6.880155 11 12 13 14 15 11 C 0.000000 12 C 2.515771 0.000000 13 C 3.324615 1.554222 0.000000 14 C 4.741729 2.544915 1.562860 0.000000 15 C 5.811137 3.913761 2.553552 1.532997 0.000000 16 C 5.413848 2.953153 2.505731 1.501884 2.481028 17 C 7.162724 4.732638 4.781303 3.914689 4.691837 18 C 6.619497 4.331707 4.226564 3.661955 4.345263 19 C 10.280799 8.883318 8.850641 8.888965 9.227988 20 C 7.321048 5.299352 5.225552 4.916097 5.463664 21 C 8.295328 6.323325 6.462107 6.129650 6.763728 22 C 9.166608 7.399343 7.522798 7.323878 7.871943 23 C 9.169361 7.597788 7.555069 7.514600 7.902860 24 C 8.297949 6.772606 6.532880 6.569563 6.831072 25 C 7.331664 5.582475 5.284246 5.209774 5.523474 26 C 3.187090 2.502826 1.520208 2.534755 3.001390 27 C 3.557522 3.558767 2.529383 3.631769 3.688125 28 C 4.185430 4.691581 3.804259 4.784190 4.697674 29 C 4.494135 5.048807 4.347020 5.135726 5.138162 30 C 4.200516 4.366723 3.844401 4.425716 4.666243 31 C 3.551874 3.092121 2.557075 3.118732 3.625089 32 H 3.131246 4.454038 5.157543 6.595830 7.552597 33 H 1.080664 2.847597 3.526524 4.801368 5.821339 34 H 4.364742 2.663511 1.921354 2.472135 3.048942 35 H 4.863027 2.745061 2.170143 1.093044 2.158205 36 H 8.081080 5.685934 5.840125 4.953267 5.697654 37 H 8.534814 6.468574 6.753666 6.299220 7.052476 38 H 9.998032 8.254007 8.482716 8.257840 8.857732 39 H 8.554659 7.242241 6.880379 7.045075 7.164538 40 H 6.798184 5.117217 4.578734 4.582193 4.735978 41 H 3.863774 3.802600 2.722960 3.875163 3.838175 42 H 5.318140 6.093954 5.431341 6.189485 6.109495 43 H 4.863887 5.049450 4.694523 5.099555 5.379638 44 H 2.727866 1.090508 2.193506 2.811139 4.225810 45 H 3.309894 1.091115 2.181702 2.753211 4.188189 46 H 5.988419 4.210902 2.772400 2.166508 1.092399 47 H 6.772870 4.711505 3.507575 2.172276 1.092945 48 H 5.768977 4.233587 2.815854 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726416 6.610153 5.692775 0.000000 20 C 3.590448 2.535615 1.466761 4.226117 0.000000 21 C 4.716929 3.032160 2.500745 3.716796 1.403202 22 C 5.971900 4.410158 3.771767 2.451249 2.424116 23 C 6.314502 5.205639 4.263852 1.428932 2.797185 24 C 5.532192 4.942879 3.760028 2.451194 2.424734 25 C 4.148585 3.760438 2.481919 3.717146 1.402993 26 C 3.850543 6.217395 5.715598 10.202035 6.705089 27 C 4.868774 7.214293 6.515895 10.419013 7.308432 28 C 6.129091 8.515550 7.875196 11.751065 8.693015 29 C 6.577130 8.977058 8.523960 12.809246 9.494926 30 C 5.864789 8.201904 7.933822 12.641622 9.044844 31 C 4.514010 6.830174 6.574582 11.406408 7.713088 32 H 6.758708 7.926863 7.031293 8.800937 7.105706 33 H 5.676863 7.564049 7.156354 11.193139 8.008728 34 H 2.412579 4.131547 3.108342 7.020824 3.706416 35 H 2.121051 4.272452 4.332268 9.781110 5.694182 36 H 3.491442 1.081058 2.215522 6.611645 2.942264 37 H 4.824479 2.746880 2.727973 4.584402 2.163215 38 H 6.862376 5.077625 4.648240 2.673125 3.409001 39 H 6.175216 5.882383 4.631249 2.673440 3.409764 40 H 3.766964 4.026881 2.681387 4.593311 2.152999 41 H 4.889194 7.110245 6.236241 9.646792 6.839690 42 H 7.644922 10.048576 9.603925 13.824367 10.567541 43 H 6.510089 8.765727 8.639056 13.542078 9.826073 44 H 3.359281 5.080066 4.953189 9.799773 6.063422 45 H 2.559111 3.872546 3.486212 8.044701 4.415633 46 H 2.756284 4.797752 4.168789 8.517903 5.050189 47 H 2.702931 4.532663 4.420975 9.432967 5.596819 48 H 3.435156 5.726838 5.396878 10.189247 6.502772 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411227 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967979 8.999645 8.949176 7.849387 6.649529 27 C 8.626953 9.520551 9.268558 8.057356 6.989107 28 C 10.013250 10.904853 10.627431 9.395441 8.354288 29 C 10.780190 11.772929 11.622213 10.444004 9.319459 30 C 10.267463 11.363565 11.376843 10.291308 9.073640 31 C 8.911900 10.034652 10.110749 9.076578 7.823969 32 H 7.865378 8.297414 8.020965 7.270811 6.783064 33 H 9.012762 9.970619 10.030389 9.139845 8.091160 34 H 5.029806 5.920528 5.767949 4.661176 3.470787 35 H 6.797959 8.064103 8.383658 7.524502 6.151328 36 H 2.940043 4.261536 5.278861 5.290431 4.290539 37 H 1.085433 2.135515 3.390983 3.878746 3.406596 38 H 2.149492 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144949 1.084694 41 H 8.174260 8.951528 8.567822 7.305560 6.341035 42 H 11.858756 12.839034 12.658814 11.460793 10.359803 43 H 11.003318 12.152300 12.248384 11.207900 9.956661 44 H 7.008997 8.164333 8.485003 7.726783 6.498040 45 H 5.334389 6.431922 6.740073 6.042507 4.861860 46 H 6.414691 7.393624 7.255639 6.089193 4.861871 47 H 6.811100 7.960421 8.092334 7.110067 5.798248 48 H 7.818067 8.910432 8.888891 7.764421 6.488264 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396676 2.382780 2.726772 2.397722 1.386502 32 H 5.507303 5.412235 6.187559 6.972860 7.047381 33 H 3.029398 3.508775 3.876227 3.858899 3.416973 34 H 3.192587 3.612353 4.998962 5.878809 5.632095 35 H 2.761865 4.048079 5.009121 5.062319 4.101978 36 H 7.271814 8.289962 9.586953 10.019026 9.199571 37 H 8.272368 9.073388 10.446773 11.099634 10.461948 38 H 9.975264 10.539596 11.924887 12.764243 12.310583 39 H 8.075251 8.096821 9.378975 10.520020 10.510154 40 H 5.840290 6.067377 7.410402 8.422126 8.265131 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383489 2.165420 1.084906 44 H 2.739427 3.977593 4.907961 4.960365 4.030937 45 H 3.453173 4.465101 5.683948 6.108619 5.413806 46 H 3.330034 3.685491 4.786079 5.491234 5.257725 47 H 4.009205 4.748954 5.679607 6.002461 5.433543 48 H 2.665091 3.207623 3.966938 4.283529 3.885934 31 32 33 34 35 31 C 0.000000 32 H 6.363738 0.000000 33 H 2.966037 4.162851 0.000000 34 H 4.428285 4.985620 4.936295 0.000000 35 H 2.822192 7.099961 4.713790 3.478325 0.000000 36 H 7.829352 8.731959 8.488231 5.171439 5.219358 37 H 9.082495 8.325751 9.186866 5.558688 6.815444 38 H 10.966880 9.046314 10.806828 6.942789 8.936767 39 H 9.374285 7.323929 9.421132 4.961533 8.060669 40 H 7.073769 6.435766 7.515799 2.703042 5.604243 41 H 3.371248 5.057627 4.094047 3.176235 4.531426 42 H 3.392061 7.729959 4.620950 6.934225 6.071504 43 H 2.137773 7.851823 3.940337 6.552803 4.572818 44 H 2.797350 5.163322 2.684257 3.641854 2.564916 45 H 4.096412 4.613591 3.793028 2.552825 3.055631 46 H 4.260106 7.310225 6.158654 2.615573 3.063796 47 H 4.433334 8.529888 6.745867 3.862378 2.517328 48 H 3.079622 7.765004 5.621530 3.717258 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324845 0.000000 38 H 4.726961 2.462525 0.000000 39 H 6.304209 4.963924 4.307898 0.000000 40 H 4.757361 4.302272 4.962781 2.477741 0.000000 41 H 8.185450 8.732003 9.991586 7.243209 5.377441 42 H 11.087159 12.184158 13.834831 11.494575 9.442844 43 H 9.714933 11.114602 13.068614 11.478518 9.188233 44 H 5.965975 7.011597 8.965295 8.253406 6.074686 45 H 4.771304 5.428329 7.243977 6.627387 4.575216 46 H 5.813990 6.860846 8.424718 6.308648 3.967741 47 H 5.432688 7.011837 8.900466 7.515355 5.117007 48 H 6.732076 8.111633 9.907422 8.018037 5.634602 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465625 5.956979 4.509833 0.000000 45 H 4.539665 7.164246 6.067667 1.773165 0.000000 46 H 3.523839 6.455147 6.092756 4.758796 4.400551 47 H 4.916976 6.925706 6.014403 4.911379 4.844921 48 H 3.563083 5.188412 4.586177 4.420200 4.745668 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327057 0.0737501 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8659606040 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8115541667 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= -0.000026 -0.000002 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 1660. Iteration 1 A*A^-1 deviation from orthogonality is 5.86D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1836. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2355 79. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000236 -0.000003060 -0.000001852 2 9 -0.000000593 -0.000001541 -0.000001125 3 9 0.000002206 0.000002617 0.000001240 4 8 0.000000610 0.000000969 -0.000000052 5 7 -0.000002196 0.000001050 0.000000765 6 7 -0.000001982 0.000001174 0.000001200 7 7 -0.000002929 0.000002198 0.000001751 8 7 0.000000278 -0.000000906 -0.000000653 9 7 0.000000073 0.000001985 0.000001193 10 6 -0.000002772 0.000002302 0.000002175 11 6 -0.000002423 0.000000940 0.000001163 12 6 -0.000001412 -0.000000432 0.000000069 13 6 0.000000170 -0.000000040 -0.000000150 14 6 0.000000714 -0.000001331 -0.000000920 15 6 0.000002279 -0.000001020 -0.000001011 16 6 0.000000359 -0.000001754 -0.000001166 17 6 -0.000000439 -0.000002501 -0.000001646 18 6 0.000000087 -0.000001396 -0.000000784 19 6 0.000000198 0.000001398 0.000000909 20 6 0.000000030 -0.000000670 -0.000000385 21 6 -0.000000718 -0.000001010 -0.000000664 22 6 -0.000000491 -0.000000470 -0.000000158 23 6 -0.000000059 0.000000739 0.000000507 24 6 0.000000756 0.000001099 0.000000567 25 6 0.000000749 0.000000377 0.000000114 26 6 0.000000677 0.000000105 0.000000168 27 6 0.000001212 0.000001216 0.000000606 28 6 0.000001239 0.000001631 0.000000889 29 6 0.000001198 0.000000840 0.000000308 30 6 0.000000520 -0.000000242 -0.000000220 31 6 0.000000099 -0.000000445 -0.000000399 32 1 -0.000002957 0.000003076 0.000002474 33 1 -0.000002260 0.000000695 0.000000896 34 1 0.000000616 0.000000325 0.000000319 35 1 0.000000337 -0.000002043 -0.000001299 36 1 -0.000000639 -0.000003157 -0.000001853 37 1 -0.000001298 -0.000001861 -0.000000965 38 1 -0.000001223 -0.000000672 -0.000000216 39 1 0.000001375 0.000001920 0.000000999 40 1 0.000001317 0.000000721 0.000000197 41 1 0.000001472 0.000001809 0.000000957 42 1 0.000001349 0.000001133 0.000000525 43 1 0.000000129 -0.000000817 -0.000000544 44 1 -0.000001788 -0.000001057 -0.000000299 45 1 -0.000001689 -0.000000525 -0.000000040 46 1 0.000002730 -0.000000444 -0.000000763 47 1 0.000002722 -0.000001966 -0.000001739 48 1 0.000002604 -0.000000963 -0.000001089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003157 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 0.000000675 RMS 0.000000093 Search for a local minimum. Step number 267 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 267 DE= -2.36D-11 DEPred=-1.85D-11 R= 1.28D+00 Trust test= 1.28D+00 RLast= 9.44D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 267 266 265 264 263 262 261 260 259 258 RFO step: Lambda=-1.02212552D-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= 2.39759521D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002690 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 0.00000 0.00000 0.00000 0.00000 3.27922 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R4 2.54428 0.00000 0.00000 0.00000 0.00000 2.54429 R5 2.65515 -0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.84976 0.00000 0.00000 0.00000 0.00000 1.84976 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54119 -0.00000 0.00000 -0.00000 -0.00000 2.54119 R9 2.72580 -0.00000 0.00000 -0.00000 -0.00000 2.72580 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49830 -0.00000 0.00000 -0.00000 -0.00000 2.49830 R13 2.46475 -0.00000 0.00000 -0.00000 -0.00000 2.46475 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06076 -0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70029 0.00000 0.00000 0.00000 0.00000 2.70029 R33 2.65167 -0.00000 0.00000 -0.00000 -0.00000 2.65167 R34 2.65127 -0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65140 -0.00000 0.00000 -0.00000 -0.00000 2.65140 R38 2.05055 -0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64971 -0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 -0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 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 1.56443 0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85047 0.00000 0.00000 0.00000 0.00000 1.85047 A3 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11243 0.00000 0.00000 0.00000 0.00000 2.11244 A5 2.25108 -0.00000 0.00000 -0.00000 -0.00000 2.25108 A6 1.78642 -0.00000 0.00000 -0.00000 -0.00000 1.78642 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96125 0.00000 0.00000 0.00000 0.00000 1.96125 A9 2.01067 -0.00000 0.00000 0.00000 0.00000 2.01067 A10 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15103 -0.00000 0.00000 -0.00000 -0.00000 2.15103 A12 1.92756 0.00000 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 1.94258 -0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90267 0.00000 0.00000 -0.00000 -0.00000 1.90267 A17 1.86640 0.00000 0.00000 0.00000 0.00000 1.86640 A18 1.93475 0.00000 0.00000 -0.00000 -0.00000 1.93474 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89779 -0.00000 0.00000 -0.00000 -0.00000 1.89779 A21 1.91674 0.00000 0.00000 0.00000 0.00000 1.91674 A22 1.93029 0.00000 0.00000 -0.00000 -0.00000 1.93029 A23 1.87349 -0.00000 0.00000 -0.00000 -0.00000 1.87349 A24 1.91044 -0.00000 0.00000 0.00000 0.00000 1.91044 A25 1.90219 0.00000 0.00000 -0.00000 -0.00000 1.90219 A26 1.93023 0.00000 0.00000 0.00000 0.00000 1.93024 A27 1.93973 -0.00000 0.00000 -0.00000 -0.00000 1.93973 A28 1.91418 0.00000 0.00000 0.00000 0.00000 1.91418 A29 1.89003 0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91405 -0.00000 0.00000 -0.00000 -0.00000 1.91405 A31 1.90935 0.00000 0.00000 -0.00000 -0.00000 1.90935 A32 1.89582 -0.00000 0.00000 0.00000 0.00000 1.89582 A33 1.92139 -0.00000 0.00000 0.00000 0.00000 1.92139 A34 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A35 1.92829 -0.00000 0.00000 0.00000 0.00000 1.92829 A36 1.89764 -0.00000 0.00000 -0.00000 -0.00000 1.89764 A37 1.89452 -0.00000 0.00000 -0.00000 -0.00000 1.89452 A38 1.89240 -0.00000 0.00000 -0.00000 -0.00000 1.89240 A39 1.98203 -0.00000 0.00000 -0.00000 -0.00000 1.98203 A40 2.15581 0.00000 0.00000 0.00000 0.00000 2.15582 A41 2.14534 0.00000 0.00000 -0.00000 -0.00000 2.14534 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10815 0.00000 0.00000 0.00000 0.00000 2.10815 A44 2.24822 -0.00000 0.00000 -0.00000 -0.00000 2.24822 A45 1.99045 -0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08372 -0.00000 0.00000 -0.00000 -0.00000 2.08372 A47 2.20894 0.00000 0.00000 0.00000 0.00000 2.20895 A48 2.11562 0.00000 0.00000 0.00000 0.00000 2.11562 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07813 0.00000 0.00000 0.00000 0.00000 2.07813 A51 2.10696 -0.00000 0.00000 -0.00000 -0.00000 2.10696 A52 2.09791 -0.00000 0.00000 -0.00000 -0.00000 2.09791 A53 2.07814 0.00000 0.00000 0.00000 0.00000 2.07814 A54 2.08860 0.00000 0.00000 0.00000 0.00000 2.08860 A55 2.10152 -0.00000 0.00000 -0.00000 -0.00000 2.10152 A56 2.09302 -0.00000 0.00000 0.00000 0.00000 2.09302 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09348 -0.00000 0.00000 -0.00000 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D121 3.13079 0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000166 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.999469D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995442 7.984300 6.706317 2 9 0 -2.014303 10.796734 2.824207 3 9 0 2.463749 9.476361 0.054289 4 8 0 1.049214 8.394194 4.507369 5 7 0 1.083032 11.160041 5.095506 6 7 0 2.108704 10.875576 5.924526 7 7 0 2.700843 12.490063 4.453910 8 7 0 -0.529433 7.361494 6.476605 9 7 0 3.814984 4.264222 11.912591 10 6 0 3.051101 11.699999 5.501635 11 6 0 1.454048 12.115009 4.224470 12 6 0 -0.144468 10.404107 5.144611 13 6 0 -0.084090 9.167660 4.204845 14 6 0 -1.387654 8.322018 4.372607 15 6 0 -1.376626 7.099755 3.447388 16 6 0 -1.519684 7.874236 5.800092 17 6 0 -2.201416 7.296720 8.061962 18 6 0 -0.888170 7.035719 7.764636 19 6 0 3.016085 4.736446 11.211059 20 6 0 0.111760 6.450621 8.664184 21 6 0 -0.089854 6.417307 10.052426 22 6 0 0.857271 5.852850 10.892013 23 6 0 2.034526 5.316013 10.349379 24 6 0 2.251844 5.351019 8.964597 25 6 0 1.295140 5.914784 8.134201 26 6 0 0.062860 9.644520 2.768864 27 6 0 1.203654 9.323510 2.033395 28 6 0 1.350579 9.800495 0.738778 29 6 0 0.394189 10.599687 0.128433 30 6 0 -0.749337 10.926287 0.851622 31 6 0 -0.894013 10.448220 2.145031 32 1 0 4.024370 11.736145 5.972214 33 1 0 0.792754 12.501759 3.462270 34 1 0 0.850016 7.941962 5.352327 35 1 0 -2.242499 8.956743 4.125405 36 1 0 -2.739547 7.104415 8.979633 37 1 0 -0.985671 6.851877 10.484660 38 1 0 0.697493 5.832420 11.965097 39 1 0 3.163807 4.934622 8.549071 40 1 0 1.454549 5.937029 7.061515 41 1 0 1.972611 8.706132 2.481051 42 1 0 0.543401 10.955660 -0.885221 43 1 0 -1.529814 11.547838 0.425534 44 1 0 -0.974931 11.057084 4.874130 45 1 0 -0.276418 10.078950 6.177759 46 1 0 -0.498370 6.482903 3.651090 47 1 0 -2.273728 6.494758 3.601388 48 1 0 -1.346471 7.412750 2.400486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893179 0.000000 3 F 8.733755 5.428514 0.000000 4 O 4.621973 4.241506 4.796031 0.000000 5 N 5.414240 3.858014 5.491359 2.827890 0.000000 6 N 5.918023 5.159204 6.045125 3.047640 1.349147 7 N 7.604137 5.268386 5.338097 4.416659 2.190415 8 N 2.553793 5.229314 7.394453 2.726992 4.351601 9 N 9.344848 12.619549 13.023500 8.918714 10.074151 10 C 7.198498 5.800244 5.912962 3.990547 2.080816 11 C 6.558985 3.965859 5.037099 3.753450 1.344738 12 C 4.052462 3.005780 5.794383 2.422954 1.442429 13 C 4.016675 2.878500 4.879947 1.405044 2.474880 14 C 2.853987 2.985708 5.900311 2.441658 3.831611 15 C 3.744810 3.802978 5.648881 2.946834 5.025150 16 C 1.735287 4.200183 7.172781 2.922452 4.250540 17 C 1.714940 6.302316 9.520369 4.940261 5.874751 18 C 2.541740 6.310408 8.754515 4.026003 5.293385 19 C 8.184113 11.505267 12.134470 7.885883 9.077403 20 C 3.979965 7.583810 9.424290 4.683525 5.988110 21 C 4.700464 8.667759 10.762966 5.996100 6.959903 22 C 6.075074 9.888247 11.539794 6.874514 7.862361 23 C 6.759603 10.151824 11.112227 6.676459 7.915881 24 C 6.290311 9.249877 9.821249 5.529386 7.076773 25 C 4.973012 7.936113 8.907045 4.400212 6.065590 26 C 5.254815 2.375976 3.627872 2.357671 2.958179 27 C 6.423558 3.626433 2.351183 2.647268 3.572663 28 C 7.602499 4.082148 1.346378 4.033706 4.571764 29 C 7.848465 3.620339 2.355936 4.946548 5.045822 30 C 6.926597 2.346916 3.614131 4.796955 4.628474 31 C 5.593947 1.355652 4.073115 3.684535 3.622251 32 H 7.993310 6.874446 6.524109 4.708074 3.122816 33 H 6.729169 3.345714 4.853821 4.246186 2.133525 34 H 4.077086 4.769218 5.746975 0.978850 3.236709 35 H 2.858964 2.265118 6.244418 3.361210 4.105456 36 H 2.451050 7.214463 10.600102 6.001615 6.793133 37 H 4.426899 8.677702 11.295089 6.499808 7.202970 38 H 6.776661 10.749611 12.580354 7.893295 8.701923 39 H 7.115661 9.692845 9.658094 5.724988 7.417046 40 H 4.911202 7.321506 7.914958 3.567298 5.593126 41 H 6.561667 4.514848 2.592999 2.248540 3.694374 42 H 8.887286 4.508543 2.599758 5.991410 6.008501 43 H 7.368521 2.559789 4.514131 5.766996 5.365258 44 H 4.108696 2.313064 6.128137 3.364916 2.072394 45 H 3.472755 3.844707 6.735614 2.717702 2.046492 46 H 4.221845 4.646604 5.538223 2.604085 5.144199 47 H 3.518549 4.379305 6.626881 3.933269 5.938442 48 H 4.646069 3.475182 4.927566 3.337888 5.216111 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428695 6.389695 0.000000 9 N 9.081758 11.159646 7.616889 0.000000 10 C 1.321598 1.358164 5.709065 9.847571 0.000000 11 C 2.203397 1.322046 5.621584 11.239042 2.086615 12 C 2.430501 3.595007 3.343636 9.958966 3.466766 13 C 3.268429 4.342377 2.936232 9.932564 4.233654 14 C 4.599308 5.839094 2.466973 10.019207 5.691047 15 C 5.704434 6.833320 3.156326 10.327280 6.707231 16 C 4.710492 6.397727 1.304289 8.879951 5.968050 17 C 5.996164 8.001312 2.305012 7.760184 7.316630 18 C 5.206896 7.320641 1.376171 6.856120 6.511109 19 C 8.152281 10.289655 6.471215 1.163350 9.004988 20 C 5.574383 7.804141 2.454857 5.389467 6.796868 21 C 6.461377 8.718357 3.724409 4.831537 7.647362 22 C 7.174245 9.428707 4.867729 3.509043 8.249740 23 C 7.105882 9.309539 5.075062 2.592283 8.080181 24 C 6.307397 8.456586 4.238823 3.509302 7.276020 25 C 5.491267 7.665171 2.858263 4.832204 6.594128 26 C 3.957169 4.230301 4.394356 11.253168 4.541214 27 C 4.285898 4.257643 5.157054 11.402366 4.592325 28 C 5.350003 4.781129 6.511976 12.711322 5.402287 29 C 6.050650 5.253944 7.185976 13.809646 6.094356 30 C 5.822828 5.227391 6.663073 13.695298 6.055129 31 C 4.845980 4.735296 5.331354 12.482857 5.328946 32 H 2.100625 2.150666 6.334754 9.547856 1.081667 33 H 3.230929 2.150416 6.103828 12.181905 3.146738 34 H 3.243117 4.991787 1.871850 8.084174 4.357742 35 H 5.084459 6.085137 3.317763 10.924885 6.118960 36 H 6.860093 8.892987 3.349006 7.722099 8.169913 37 H 6.823499 9.041541 4.066001 5.637485 8.039301 38 H 7.994589 10.235016 5.828119 3.490093 9.041256 39 H 6.580001 8.606356 4.881070 3.490951 7.420909 40 H 5.109786 7.162060 2.511455 5.648263 6.180132 41 H 4.072165 4.329045 4.902318 10.586729 4.387518 42 H 6.987793 5.959469 8.262293 14.807519 6.901778 43 H 6.627946 5.917268 7.425746 14.614048 6.839206 44 H 3.262680 3.967534 4.052626 10.891565 4.125050 45 H 2.527360 4.201095 2.745523 9.134492 3.762622 46 H 5.591147 6.853134 2.959125 9.580186 6.575816 47 H 6.617723 7.836889 3.472847 10.541527 7.685004 48 H 6.028952 6.810023 4.157514 11.270936 6.880137 11 12 13 14 15 11 C 0.000000 12 C 2.515770 0.000000 13 C 3.324623 1.554222 0.000000 14 C 4.741729 2.544916 1.562861 0.000000 15 C 5.811140 3.913760 2.553551 1.532996 0.000000 16 C 5.413855 2.953155 2.505732 1.501884 2.481028 17 C 7.162728 4.732634 4.781301 3.914689 4.691840 18 C 6.619512 4.331705 4.226563 3.661955 4.345264 19 C 10.280835 8.883313 8.850637 8.888963 9.227985 20 C 7.321071 5.299349 5.225549 4.916097 5.463664 21 C 8.295331 6.323307 6.462096 6.129646 6.763730 22 C 9.166619 7.399328 7.522788 7.323874 7.871944 23 C 9.169395 7.597784 7.555065 7.514598 7.902858 24 C 8.298002 6.772614 6.532884 6.569563 6.831066 25 C 7.331715 5.582486 5.284253 5.209775 5.523469 26 C 3.187085 2.502825 1.520208 2.534757 3.001391 27 C 3.557523 3.558761 2.529381 3.631773 3.688131 28 C 4.185419 4.691575 3.804258 4.784195 4.697682 29 C 4.494110 5.048806 4.347020 5.135732 5.138168 30 C 4.200485 4.366726 3.844402 4.425721 4.666246 31 C 3.551850 3.092126 2.557077 3.118736 3.625089 32 H 3.131246 4.454039 5.157533 6.595833 7.552590 33 H 1.080664 2.847595 3.526540 4.801367 5.821347 34 H 4.364773 2.663514 1.921355 2.472137 3.048940 35 H 4.863015 2.745064 2.170144 1.093044 2.158205 36 H 8.081081 5.685930 5.840123 4.953268 5.697658 37 H 8.534797 6.468546 6.753649 6.299214 7.052480 38 H 9.998030 8.253985 8.482701 8.257836 8.857735 39 H 8.554730 7.242258 6.880388 7.045076 7.164530 40 H 6.798254 5.117241 4.578750 4.582196 4.735968 41 H 3.863788 3.802590 2.722957 3.875165 3.838183 42 H 5.318112 6.093952 5.431341 6.189491 6.109502 43 H 4.863850 5.049455 4.694524 5.099560 5.379639 44 H 2.727856 1.090508 2.193505 2.811130 4.225803 45 H 3.309892 1.091115 2.181703 2.753222 4.188196 46 H 5.988431 4.210901 2.772398 2.166508 1.092399 47 H 6.772870 4.711507 3.507575 2.172276 1.092945 48 H 5.768974 4.233586 2.815853 2.172032 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726414 6.610153 5.692775 0.000000 20 C 3.590448 2.535615 1.466761 4.226117 0.000000 21 C 4.716928 3.032162 2.500745 3.716796 1.403202 22 C 5.971899 4.410160 3.771767 2.451249 2.424116 23 C 6.314501 5.205639 4.263852 1.428932 2.797185 24 C 5.532191 4.942877 3.760028 2.451194 2.424733 25 C 4.148585 3.760435 2.481918 3.717146 1.402993 26 C 3.850545 6.217395 5.715597 10.202028 6.705087 27 C 4.868775 7.214291 6.515891 10.419000 7.308425 28 C 6.129093 8.515550 7.875193 11.751049 8.693008 29 C 6.577135 8.977062 8.523961 12.809235 9.494922 30 C 5.864794 8.201909 7.933824 12.641616 9.044844 31 C 4.514015 6.830178 6.574585 11.406405 7.713089 32 H 6.758735 7.926913 7.031346 8.801017 7.105771 33 H 5.676861 7.564037 7.156358 11.193168 8.008741 34 H 2.412583 4.131549 3.108343 7.020820 3.706415 35 H 2.121051 4.272452 4.332267 9.781109 5.694181 36 H 3.491443 1.081058 2.215521 6.611643 2.942263 37 H 4.824475 2.746886 2.727972 4.584403 2.163214 38 H 6.862374 5.077629 4.648240 2.673125 3.409001 39 H 6.175217 5.882381 4.631248 2.673439 3.409764 40 H 3.766964 4.026877 2.681386 4.593311 2.152999 41 H 4.889193 7.110240 6.236234 9.646775 6.839680 42 H 7.644927 10.048580 9.603925 13.824354 10.567537 43 H 6.510094 8.765734 8.639059 13.542075 9.826075 44 H 3.359269 5.080047 4.953174 9.799762 6.063408 45 H 2.559123 3.872550 3.486213 8.044689 4.415628 46 H 2.756283 4.797756 4.168790 8.517900 5.050189 47 H 2.702931 4.532669 4.420977 9.432966 5.596821 48 H 3.435155 5.726841 5.396879 10.189243 6.502772 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411227 1.403059 0.000000 24 C 2.793545 2.431378 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967968 8.999634 8.949170 7.849390 6.649534 27 C 8.626937 9.520534 9.268547 8.057354 6.989107 28 C 10.013234 10.904835 10.627418 9.395436 8.354287 29 C 10.780178 11.772916 11.622205 10.444003 9.319461 30 C 10.267455 11.363556 11.376839 10.291311 9.073645 31 C 8.911893 10.034646 10.110747 9.076583 7.823976 32 H 7.865431 8.297475 8.021043 7.270903 6.783150 33 H 9.012753 9.970618 10.030414 9.139892 8.091204 34 H 5.029797 5.920520 5.767945 4.661180 3.470794 35 H 6.797955 8.064100 8.383657 7.524503 6.151330 36 H 2.940047 4.261539 5.278859 5.290426 4.290534 37 H 1.085433 2.135516 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144950 1.084695 41 H 8.174240 8.951507 8.567807 7.305554 6.341033 42 H 11.858744 12.839020 12.658804 11.460790 10.359804 43 H 11.003313 12.152294 12.248382 11.207904 9.956667 44 H 7.008969 8.164308 8.484991 7.726783 6.498041 45 H 5.334369 6.431902 6.740063 6.042509 4.861867 46 H 6.414694 7.393625 7.255637 6.089187 4.861864 47 H 6.811108 7.960428 8.092334 7.110060 5.798240 48 H 7.818068 8.910432 8.888889 7.764417 6.488259 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789203 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507260 5.412166 6.187468 6.972771 7.047313 33 H 3.029417 3.508815 3.876261 3.858912 3.416963 34 H 3.192586 3.612346 4.998955 5.878805 5.632094 35 H 2.761869 4.048085 5.009129 5.062329 4.101987 36 H 7.271814 8.289960 9.586953 10.019030 9.199577 37 H 8.272351 9.073367 10.446752 11.099618 10.461936 38 H 9.975249 10.539574 11.924865 12.764225 12.310571 39 H 8.075259 8.096824 9.378976 10.520023 10.510160 40 H 5.840303 6.067387 7.410410 8.422135 8.265143 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383488 2.165421 1.084906 44 H 2.739433 3.977598 4.907968 4.960377 4.030952 45 H 3.453173 4.465092 5.683940 6.108619 5.413813 46 H 3.330034 3.685494 4.786083 5.491236 5.257725 47 H 4.009207 4.748961 5.679616 6.002469 5.433548 48 H 2.665092 3.207631 3.966949 4.283537 3.885936 31 32 33 34 35 31 C 0.000000 32 H 6.363691 0.000000 33 H 2.966028 4.162851 0.000000 34 H 4.428286 4.985641 4.936329 0.000000 35 H 2.822198 7.099959 4.713772 3.478328 0.000000 36 H 7.829356 8.732014 8.488214 5.171440 5.219358 37 H 9.082483 8.325788 9.186834 5.558675 6.815438 38 H 10.966869 9.046366 10.806814 6.942778 8.936762 39 H 9.374294 7.324034 9.421199 4.961541 8.060671 40 H 7.073783 6.435860 7.515864 2.703061 5.604246 41 H 3.371248 5.057560 4.094098 3.176225 4.531430 42 H 3.392062 7.729859 4.620961 6.934220 6.071515 43 H 2.137773 7.851757 3.940311 6.552803 4.572827 44 H 2.797364 5.163324 2.684240 3.641853 2.564908 45 H 4.096423 4.613601 3.793021 2.552824 3.055647 46 H 4.260104 7.310221 6.158675 2.615569 3.063796 47 H 4.433335 8.529888 6.745867 3.862377 2.517328 48 H 3.079620 7.764980 5.621537 3.717255 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324857 0.000000 38 H 4.726967 2.462525 0.000000 39 H 6.304203 4.963924 4.307898 0.000000 40 H 4.757353 4.302272 4.962781 2.477742 0.000000 41 H 8.185444 8.731978 9.991560 7.243210 5.377450 42 H 11.087163 12.184141 13.834812 11.494577 9.442853 43 H 9.714941 11.114592 13.068605 11.478526 9.188245 44 H 5.965955 7.011557 8.965263 8.253416 6.074701 45 H 4.771307 5.428300 7.243950 6.627396 4.575236 46 H 5.813994 6.860851 8.424722 6.308639 3.967728 47 H 5.432696 7.011850 8.900476 7.515342 5.116990 48 H 6.732080 8.111635 9.907423 8.018031 5.634595 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465625 5.956992 4.509850 0.000000 45 H 4.539649 7.164245 6.067679 1.773165 0.000000 46 H 3.523845 6.455150 6.092754 4.758789 4.400554 47 H 4.916984 6.925716 6.014406 4.911371 4.844932 48 H 3.563094 5.188420 4.586175 4.420196 4.745675 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327058 0.0737501 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8660847603 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8116782635 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= 0.000027 0.000002 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1490. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 1104 584. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2930. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1104 584. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000193 -0.000002968 -0.000001912 2 9 -0.000000403 -0.000001650 -0.000000710 3 9 0.000002021 0.000002640 0.000001351 4 8 0.000000642 0.000000520 0.000000808 5 7 -0.000001873 0.000000317 0.000000835 6 7 -0.000002518 0.000001710 0.000001445 7 7 -0.000002711 0.000002109 0.000002004 8 7 0.000000600 -0.000000868 -0.000000634 9 7 0.000000185 0.000001961 0.000001276 10 6 -0.000002663 0.000002297 0.000001727 11 6 -0.000002345 0.000001360 0.000001151 12 6 -0.000001441 -0.000000290 -0.000000025 13 6 0.000000094 -0.000000296 -0.000000109 14 6 0.000000808 -0.000001259 -0.000001004 15 6 0.000002314 -0.000001276 -0.000001276 16 6 0.000000375 -0.000001493 -0.000001034 17 6 -0.000000290 -0.000002596 -0.000001468 18 6 -0.000000055 -0.000001381 -0.000000991 19 6 0.000000005 0.000001409 0.000000834 20 6 0.000000025 -0.000000682 -0.000000487 21 6 -0.000000670 -0.000001108 -0.000000431 22 6 -0.000000848 -0.000000293 -0.000000089 23 6 0.000000223 0.000000658 0.000000354 24 6 0.000000841 0.000001090 0.000000545 25 6 0.000000790 0.000000440 0.000000133 26 6 0.000000314 0.000000259 -0.000000131 27 6 0.000001138 0.000001303 0.000000572 28 6 0.000001700 0.000001527 0.000000596 29 6 0.000001041 0.000000884 0.000000386 30 6 0.000000383 -0.000000196 -0.000000222 31 6 0.000000212 -0.000000638 -0.000000338 32 1 -0.000003050 0.000003030 0.000002491 33 1 -0.000002332 0.000000690 0.000000808 34 1 0.000000487 0.000000586 0.000000060 35 1 0.000000371 -0.000001920 -0.000001358 36 1 -0.000000758 -0.000003131 -0.000001902 37 1 -0.000001296 -0.000001908 -0.000000970 38 1 -0.000001242 -0.000000690 -0.000000210 39 1 0.000001377 0.000001944 0.000000968 40 1 0.000001343 0.000000692 0.000000227 41 1 0.000001436 0.000001879 0.000000865 42 1 0.000001383 0.000001151 0.000000438 43 1 0.000000181 -0.000000818 -0.000000552 44 1 -0.000001885 -0.000000985 -0.000000352 45 1 -0.000001727 -0.000000734 -0.000000149 46 1 0.000002688 -0.000000420 -0.000000757 47 1 0.000002731 -0.000001896 -0.000001697 48 1 0.000002589 -0.000000960 -0.000001065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003131 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 0.000000726 RMS 0.000000099 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= 3.82D-11 DEPred=-2.00D-11 R=-1.91D+00 Trust test=-1.91D+00 RLast= 9.70D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 268 267 266 265 264 263 262 261 260 259 RFO step: Lambda=-1.15337726D-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= 2.39759563D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002771 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 -0.00000 0.00000 -0.00000 -0.00000 3.27922 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R4 2.54429 -0.00000 0.00000 -0.00000 -0.00000 2.54428 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.84976 -0.00000 0.00000 -0.00000 -0.00000 1.84976 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54119 0.00000 0.00000 0.00000 0.00000 2.54119 R9 2.72580 0.00000 0.00000 0.00000 0.00000 2.72580 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49830 0.00000 0.00000 0.00000 0.00000 2.49830 R13 2.46475 0.00000 0.00000 0.00000 0.00000 2.46475 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 -0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06076 0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 -0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70029 -0.00000 0.00000 -0.00000 -0.00000 2.70029 R33 2.65167 0.00000 0.00000 0.00000 0.00000 2.65167 R34 2.65127 0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65140 0.00000 0.00000 0.00000 0.00000 2.65140 R38 2.05055 0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64971 0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 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 1.56443 -0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85047 -0.00000 0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000172 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.169934D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995439 7.984303 6.706312 2 9 0 -2.014303 10.796741 2.824216 3 9 0 2.463717 9.476347 0.054259 4 8 0 1.049216 8.394200 4.507365 5 7 0 1.083041 11.160031 5.095516 6 7 0 2.108684 10.875574 5.924574 7 7 0 2.700885 12.490026 4.453946 8 7 0 -0.529428 7.361503 6.476602 9 7 0 3.814987 4.264236 11.912595 10 6 0 3.051103 11.699978 5.501696 11 6 0 1.454093 12.114981 4.224474 12 6 0 -0.144469 10.404112 5.144601 13 6 0 -0.084090 9.167664 4.204837 14 6 0 -1.387652 8.322021 4.372602 15 6 0 -1.376626 7.099756 3.447386 16 6 0 -1.519680 7.874242 5.800089 17 6 0 -2.201413 7.296722 8.061957 18 6 0 -0.888166 7.035725 7.764633 19 6 0 3.016088 4.736459 11.211061 20 6 0 0.111765 6.450628 8.664181 21 6 0 -0.089864 6.417290 10.052422 22 6 0 0.857261 5.852836 10.892009 23 6 0 2.034530 5.316025 10.349379 24 6 0 2.251862 5.351054 8.964600 25 6 0 1.295158 5.914817 8.134204 26 6 0 0.062854 9.644521 2.768854 27 6 0 1.203640 9.323506 2.033377 28 6 0 1.350555 9.800487 0.738756 29 6 0 0.394162 10.599680 0.128419 30 6 0 -0.749356 10.926287 0.851617 31 6 0 -0.894021 10.448223 2.145029 32 1 0 4.024357 11.736122 5.972305 33 1 0 0.792827 12.501723 3.462246 34 1 0 0.850016 7.941971 5.352324 35 1 0 -2.242497 8.956746 4.125401 36 1 0 -2.739546 7.104416 8.979627 37 1 0 -0.985692 6.851838 10.484653 38 1 0 0.697472 5.832385 11.965092 39 1 0 3.163835 4.934677 8.549076 40 1 0 1.454577 5.937079 7.061519 41 1 0 1.972600 8.706125 2.481027 42 1 0 0.543366 10.955652 -0.885238 43 1 0 -1.529835 11.547840 0.425535 44 1 0 -0.974922 11.057098 4.874111 45 1 0 -0.276435 10.078956 6.177747 46 1 0 -0.498370 6.482904 3.651088 47 1 0 -2.273728 6.494760 3.601390 48 1 0 -1.346474 7.412748 2.400483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893170 0.000000 3 F 8.733751 5.428514 0.000000 4 O 4.621971 4.241502 4.796041 0.000000 5 N 5.414233 3.858021 5.491387 2.827877 0.000000 6 N 5.917992 5.159211 6.045204 3.047650 1.349147 7 N 7.604131 5.268419 5.338141 4.416634 2.190415 8 N 2.553793 5.229306 7.394456 2.726990 4.351583 9 N 9.344848 12.619544 13.023524 8.918718 10.074129 10 C 7.198473 5.800266 5.913048 3.990541 2.080815 11 C 6.558991 3.965886 5.037105 3.753420 1.344738 12 C 4.052463 3.005766 5.794391 2.422953 1.442429 13 C 4.016675 2.878495 4.879950 1.405045 2.474880 14 C 2.853986 2.985704 5.900305 2.441658 3.831609 15 C 3.744807 3.802982 5.648871 2.946837 5.025150 16 C 1.735287 4.200175 7.172779 2.922450 4.250528 17 C 1.714940 6.302307 9.520370 4.940261 5.874740 18 C 2.541740 6.310400 8.754520 4.026003 5.293368 19 C 8.184113 11.505261 12.134492 7.885886 9.077381 20 C 3.979965 7.583803 9.424300 4.683526 5.988091 21 C 4.700463 8.667758 10.762986 5.996110 6.959901 22 C 6.075073 9.888245 11.539817 6.874523 7.862356 23 C 6.759603 10.151817 11.112245 6.676462 7.915859 24 C 6.290313 9.249865 9.821258 5.529380 7.076735 25 C 4.973014 7.936101 8.907050 4.400203 6.065550 26 C 5.254813 2.375975 3.627872 2.357675 2.958193 27 C 6.423555 3.626432 2.351183 2.647277 3.572684 28 C 7.602494 4.082149 1.346378 4.033715 4.571792 29 C 7.848457 3.620339 2.355936 4.946555 5.045850 30 C 6.926588 2.346917 3.614131 4.796959 4.628498 31 C 5.593940 1.355652 4.073115 3.684537 3.622268 32 H 7.993276 6.874469 6.524221 4.708074 3.122816 33 H 6.729191 3.345748 4.853777 4.246145 2.133525 34 H 4.077082 4.769210 5.746985 0.978850 3.236690 35 H 2.858963 2.265113 6.244409 3.361209 4.105459 36 H 2.451049 7.214453 10.600104 6.001615 6.793122 37 H 4.426897 8.677707 11.295114 6.499823 7.202984 38 H 6.776659 10.749613 12.580383 7.893308 8.701928 39 H 7.115663 9.692830 9.658098 5.724976 7.416995 40 H 4.911206 7.321488 7.914953 3.567277 5.593070 41 H 6.561667 4.514848 2.592999 2.248551 3.694391 42 H 8.887277 4.508544 2.599758 5.991417 6.008530 43 H 7.368511 2.559791 4.514131 5.766999 5.365281 44 H 4.108714 2.313044 6.128130 3.364916 2.072396 45 H 3.472742 3.844681 6.735628 2.717707 2.046491 46 H 4.221842 4.646607 5.538216 2.604089 5.144196 47 H 3.518543 4.379308 6.626869 3.933271 5.938440 48 H 4.646066 3.475191 4.927551 3.337892 5.216117 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428664 6.389664 0.000000 9 N 9.081721 11.159583 7.616890 0.000000 10 C 1.321598 1.358164 5.709029 9.847507 0.000000 11 C 2.203397 1.322046 5.621564 11.239004 2.086615 12 C 2.430500 3.595007 3.343635 9.958971 3.466765 13 C 3.268441 4.342375 2.936232 9.932569 4.233661 14 C 4.599305 5.839093 2.466974 10.019210 5.691045 15 C 5.704441 6.833321 3.156328 10.327283 6.707236 16 C 4.710468 6.397713 1.304290 8.879952 5.968027 17 C 5.996125 8.001292 2.305012 7.760184 7.316592 18 C 5.206857 7.320610 1.376171 6.856120 6.511066 19 C 8.152242 10.289594 6.471216 1.163350 9.004925 20 C 5.574341 7.804098 2.454857 5.389467 6.796815 21 C 6.461349 8.718333 3.724411 4.831536 7.647324 22 C 7.174216 9.428674 4.867731 3.509043 8.249696 23 C 7.105842 9.309482 5.075063 2.592283 8.080118 24 C 6.307343 8.456509 4.238822 3.509303 7.275941 25 C 5.491211 7.665099 2.858261 4.832204 6.594052 26 C 3.957206 4.230324 4.394356 11.253176 4.541251 27 C 4.285958 4.257669 5.157057 11.402381 4.592383 28 C 5.350073 4.781176 6.511978 12.711340 5.402363 29 C 6.050712 5.254004 7.185975 13.809660 6.094432 30 C 5.822873 5.227448 6.663071 13.695305 6.055190 31 C 4.846012 4.735336 5.331351 12.482860 5.328988 32 H 2.100625 2.150666 6.334711 9.547772 1.081667 33 H 3.230928 2.150416 6.103815 12.181873 3.146738 34 H 3.243107 4.991753 1.871847 8.084179 4.357719 35 H 5.084457 6.085149 3.317764 10.924887 6.118963 36 H 6.860052 8.892968 3.349007 7.722100 8.169872 37 H 6.823483 9.041539 4.066006 5.637484 8.039280 38 H 7.994568 10.234996 5.828122 3.490093 9.041222 39 H 6.579940 8.606260 4.881068 3.490952 7.420817 40 H 5.109719 7.161971 2.511451 5.648263 6.180044 41 H 4.072228 4.329054 4.902324 10.586749 4.387570 42 H 6.987859 5.959536 8.262293 14.807534 6.901861 43 H 6.627985 5.917330 7.425742 14.614053 6.839265 44 H 3.262675 3.967540 4.052637 10.891577 4.125049 45 H 2.527348 4.201093 2.745518 9.134505 3.762614 46 H 5.591155 6.853125 2.959127 9.580190 6.575816 47 H 6.617722 7.836890 3.472848 10.541528 7.685004 48 H 6.028971 6.810034 4.157516 11.270940 6.880155 11 12 13 14 15 11 C 0.000000 12 C 2.515771 0.000000 13 C 3.324615 1.554222 0.000000 14 C 4.741729 2.544915 1.562860 0.000000 15 C 5.811137 3.913761 2.553552 1.532997 0.000000 16 C 5.413848 2.953153 2.505731 1.501884 2.481028 17 C 7.162724 4.732638 4.781303 3.914689 4.691837 18 C 6.619497 4.331707 4.226564 3.661955 4.345263 19 C 10.280798 8.883318 8.850641 8.888965 9.227988 20 C 7.321047 5.299353 5.225552 4.916098 5.463664 21 C 8.295327 6.323325 6.462108 6.129650 6.763728 22 C 9.166607 7.399344 7.522799 7.323878 7.871943 23 C 9.169360 7.597788 7.555069 7.514600 7.902860 24 C 8.297947 6.772606 6.532880 6.569563 6.831072 25 C 7.331662 5.582475 5.284246 5.209774 5.523474 26 C 3.187091 2.502826 1.520208 2.534755 3.001389 27 C 3.557523 3.558768 2.529383 3.631769 3.688125 28 C 4.185431 4.691581 3.804259 4.784190 4.697674 29 C 4.494136 5.048807 4.347020 5.135726 5.138162 30 C 4.200517 4.366723 3.844401 4.425715 4.666243 31 C 3.551875 3.092121 2.557075 3.118732 3.625089 32 H 3.131246 4.454038 5.157543 6.595830 7.552597 33 H 1.080664 2.847597 3.526524 4.801369 5.821339 34 H 4.364741 2.663510 1.921354 2.472135 3.048942 35 H 4.863028 2.745061 2.170143 1.093044 2.158205 36 H 8.081080 5.685934 5.840125 4.953267 5.697654 37 H 8.534814 6.468575 6.753667 6.299220 7.052476 38 H 9.998032 8.254008 8.482716 8.257841 8.857732 39 H 8.554657 7.242241 6.880378 7.045075 7.164538 40 H 6.798183 5.117217 4.578734 4.582193 4.735978 41 H 3.863774 3.802600 2.722960 3.875163 3.838175 42 H 5.318141 6.093954 5.431341 6.189485 6.109495 43 H 4.863889 5.049449 4.694522 5.099555 5.379638 44 H 2.727866 1.090508 2.193506 2.811139 4.225810 45 H 3.309894 1.091115 2.181702 2.753211 4.188188 46 H 5.988419 4.210902 2.772400 2.166508 1.092399 47 H 6.772870 4.711505 3.507575 2.172276 1.092945 48 H 5.768978 4.233587 2.815855 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726416 6.610153 5.692775 0.000000 20 C 3.590448 2.535615 1.466761 4.226117 0.000000 21 C 4.716929 3.032160 2.500745 3.716796 1.403202 22 C 5.971900 4.410158 3.771767 2.451249 2.424116 23 C 6.314502 5.205639 4.263852 1.428932 2.797185 24 C 5.532192 4.942879 3.760028 2.451194 2.424734 25 C 4.148585 3.760438 2.481919 3.717146 1.402993 26 C 3.850543 6.217395 5.715598 10.202035 6.705090 27 C 4.868774 7.214293 6.515895 10.419014 7.308433 28 C 6.129091 8.515550 7.875197 11.751066 8.693016 29 C 6.577130 8.977058 8.523960 12.809247 9.494926 30 C 5.864789 8.201903 7.933822 12.641622 9.044844 31 C 4.514010 6.830174 6.574582 11.406408 7.713088 32 H 6.758707 7.926861 7.031291 8.800934 7.105703 33 H 5.676863 7.564049 7.156354 11.193138 8.008728 34 H 2.412579 4.131547 3.108342 7.020824 3.706416 35 H 2.121051 4.272452 4.332268 9.781110 5.694182 36 H 3.491442 1.081058 2.215522 6.611645 2.942264 37 H 4.824479 2.746880 2.727973 4.584402 2.163215 38 H 6.862376 5.077625 4.648240 2.673125 3.409001 39 H 6.175216 5.882383 4.631249 2.673440 3.409764 40 H 3.766964 4.026881 2.681387 4.593311 2.152999 41 H 4.889194 7.110245 6.236241 9.646793 6.839691 42 H 7.644922 10.048576 9.603925 13.824368 10.567541 43 H 6.510088 8.765727 8.639055 13.542078 9.826073 44 H 3.359281 5.080066 4.953190 9.799774 6.063422 45 H 2.559110 3.872546 3.486212 8.044702 4.415633 46 H 2.756284 4.797752 4.168789 8.517903 5.050189 47 H 2.702931 4.532663 4.420974 9.432967 5.596819 48 H 3.435156 5.726838 5.396878 10.189247 6.502772 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411227 1.403059 0.000000 24 C 2.793545 2.431379 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967980 8.999645 8.949176 7.849388 6.649529 27 C 8.626954 9.520552 9.268559 8.057357 6.989108 28 C 10.013251 10.904854 10.627431 9.395441 8.354289 29 C 10.780190 11.772930 11.622214 10.444004 9.319460 30 C 10.267463 11.363565 11.376843 10.291308 9.073640 31 C 8.911900 10.034652 10.110749 9.076578 7.823969 32 H 7.865376 8.297412 8.020962 7.270808 6.783062 33 H 9.012762 9.970618 10.030388 9.139844 8.091159 34 H 5.029806 5.920528 5.767949 4.661176 3.470787 35 H 6.797959 8.064103 8.383658 7.524502 6.151328 36 H 2.940043 4.261536 5.278861 5.290431 4.290539 37 H 1.085433 2.135515 3.390983 3.878746 3.406596 38 H 2.149492 1.085107 2.159833 3.413321 3.878109 39 H 3.878756 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144949 1.084694 41 H 8.174261 8.951529 8.567823 7.305561 6.341036 42 H 11.858756 12.839035 12.658814 11.460793 10.359803 43 H 11.003318 12.152300 12.248384 11.207900 9.956661 44 H 7.008998 8.164334 8.485004 7.726783 6.498040 45 H 5.334389 6.431923 6.740073 6.042507 4.861860 46 H 6.414691 7.393623 7.255639 6.089193 4.861871 47 H 6.811100 7.960421 8.092334 7.110068 5.798248 48 H 7.818067 8.910432 8.888891 7.764421 6.488264 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789204 2.385328 1.391876 0.000000 31 C 1.396676 2.382780 2.726772 2.397722 1.386502 32 H 5.507304 5.412238 6.187563 6.972863 7.047384 33 H 3.029398 3.508774 3.876227 3.858899 3.416974 34 H 3.192588 3.612354 4.998963 5.878810 5.632095 35 H 2.761865 4.048079 5.009120 5.062318 4.101978 36 H 7.271814 8.289962 9.586953 10.019026 9.199570 37 H 8.272368 9.073389 10.446774 11.099635 10.461948 38 H 9.975265 10.539597 11.924888 12.764244 12.310583 39 H 8.075251 8.096822 9.378976 10.520020 10.510154 40 H 5.840290 6.067378 7.410403 8.422126 8.265131 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383489 2.165420 1.084906 44 H 2.739426 3.977593 4.907960 4.960364 4.030936 45 H 3.453173 4.465102 5.683948 6.108619 5.413805 46 H 3.330034 3.685491 4.786079 5.491234 5.257726 47 H 4.009205 4.748954 5.679607 6.002461 5.433543 48 H 2.665091 3.207622 3.966938 4.283529 3.885935 31 32 33 34 35 31 C 0.000000 32 H 6.363739 0.000000 33 H 2.966038 4.162851 0.000000 34 H 4.428285 4.985619 4.936294 0.000000 35 H 2.822191 7.099961 4.713791 3.478325 0.000000 36 H 7.829351 8.731957 8.488231 5.171439 5.219358 37 H 9.082495 8.325749 9.186866 5.558688 6.815444 38 H 10.966880 9.046312 10.806828 6.942789 8.936767 39 H 9.374285 7.323926 9.421131 4.961533 8.060669 40 H 7.073769 6.435763 7.515798 2.703042 5.604243 41 H 3.371248 5.057629 4.094046 3.176236 4.531426 42 H 3.392061 7.729963 4.620950 6.934225 6.071504 43 H 2.137773 7.851825 3.940338 6.552803 4.572818 44 H 2.797349 5.163322 2.684257 3.641854 2.564916 45 H 4.096412 4.613591 3.793029 2.552826 3.055631 46 H 4.260106 7.310226 6.158654 2.615573 3.063796 47 H 4.433334 8.529888 6.745867 3.862378 2.517328 48 H 3.079622 7.765004 5.621531 3.717258 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324845 0.000000 38 H 4.726961 2.462525 0.000000 39 H 6.304209 4.963924 4.307898 0.000000 40 H 4.757361 4.302272 4.962781 2.477741 0.000000 41 H 8.185450 8.732004 9.991588 7.243210 5.377441 42 H 11.087158 12.184158 13.834832 11.494576 9.442845 43 H 9.714932 11.114602 13.068614 11.478518 9.188233 44 H 5.965975 7.011598 8.965296 8.253407 6.074686 45 H 4.771303 5.428330 7.243978 6.627388 4.575216 46 H 5.813989 6.860846 8.424718 6.308648 3.967741 47 H 5.432688 7.011836 8.900465 7.515355 5.117007 48 H 6.732076 8.111632 9.907422 8.018037 5.634602 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465625 5.956978 4.509832 0.000000 45 H 4.539665 7.164246 6.067666 1.773165 0.000000 46 H 3.523839 6.455148 6.092756 4.758796 4.400551 47 H 4.916976 6.925706 6.014403 4.911379 4.844920 48 H 3.563083 5.188412 4.586177 4.420200 4.745668 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327058 0.0737501 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8659542698 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8115478350 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= -0.000028 -0.000002 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2549. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3038 2935. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2549. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2391 71. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 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 -0.000000240 -0.000003065 -0.000001851 2 9 -0.000000619 -0.000001530 -0.000001152 3 9 0.000002206 0.000002617 0.000001240 4 8 0.000000604 0.000000998 -0.000000100 5 7 -0.000002222 0.000001081 0.000000785 6 7 -0.000001968 0.000001145 0.000001175 7 7 -0.000002939 0.000002229 0.000001769 8 7 0.000000270 -0.000000910 -0.000000655 9 7 0.000000070 0.000001985 0.000001192 10 6 -0.000002774 0.000002300 0.000002176 11 6 -0.000002406 0.000000890 0.000001137 12 6 -0.000001408 -0.000000422 0.000000089 13 6 0.000000170 -0.000000026 -0.000000145 14 6 0.000000706 -0.000001337 -0.000000917 15 6 0.000002278 -0.000001014 -0.000001002 16 6 0.000000359 -0.000001762 -0.000001169 17 6 -0.000000443 -0.000002498 -0.000001648 18 6 0.000000090 -0.000001394 -0.000000781 19 6 0.000000205 0.000001397 0.000000909 20 6 0.000000030 -0.000000670 -0.000000383 21 6 -0.000000720 -0.000001007 -0.000000668 22 6 -0.000000484 -0.000000474 -0.000000159 23 6 -0.000000065 0.000000740 0.000000514 24 6 0.000000755 0.000001099 0.000000566 25 6 0.000000748 0.000000376 0.000000111 26 6 0.000000710 0.000000091 0.000000188 27 6 0.000001205 0.000001211 0.000000616 28 6 0.000001232 0.000001635 0.000000891 29 6 0.000001200 0.000000836 0.000000310 30 6 0.000000521 -0.000000243 -0.000000220 31 6 0.000000110 -0.000000434 -0.000000411 32 1 -0.000002956 0.000003078 0.000002474 33 1 -0.000002260 0.000000695 0.000000896 34 1 0.000000618 0.000000319 0.000000322 35 1 0.000000337 -0.000002054 -0.000001293 36 1 -0.000000636 -0.000003157 -0.000001852 37 1 -0.000001298 -0.000001859 -0.000000965 38 1 -0.000001222 -0.000000671 -0.000000216 39 1 0.000001375 0.000001920 0.000001000 40 1 0.000001316 0.000000723 0.000000197 41 1 0.000001477 0.000001803 0.000000964 42 1 0.000001348 0.000001132 0.000000528 43 1 0.000000128 -0.000000817 -0.000000544 44 1 -0.000001777 -0.000001063 -0.000000287 45 1 -0.000001687 -0.000000517 -0.000000037 46 1 0.000002732 -0.000000445 -0.000000763 47 1 0.000002722 -0.000001967 -0.000001740 48 1 0.000002604 -0.000000963 -0.000001090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003157 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 0.000000780 RMS 0.000000105 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= -3.73D-11 DEPred=-2.17D-11 R= 1.72D+00 Trust test= 1.72D+00 RLast= 9.99D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 269 268 267 266 265 264 263 262 261 260 RFO step: Lambda=-1.30383232D-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= 2.39759520D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002863 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 0.00000 0.00000 0.00000 0.00000 3.27922 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R4 2.54428 0.00000 0.00000 0.00000 0.00000 2.54429 R5 2.65515 -0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.84976 0.00000 0.00000 0.00000 0.00000 1.84976 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54119 -0.00000 0.00000 -0.00000 -0.00000 2.54119 R9 2.72580 -0.00000 0.00000 -0.00000 -0.00000 2.72580 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49830 -0.00000 0.00000 -0.00000 -0.00000 2.49830 R13 2.46475 -0.00000 0.00000 -0.00000 -0.00000 2.46475 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06076 -0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70029 0.00000 0.00000 0.00000 0.00000 2.70029 R33 2.65167 -0.00000 0.00000 -0.00000 -0.00000 2.65167 R34 2.65127 -0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65140 -0.00000 0.00000 -0.00000 -0.00000 2.65140 R38 2.05055 -0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64971 -0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 -0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 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 1.56443 0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85047 0.00000 0.00000 0.00000 0.00000 1.85047 A3 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11243 0.00000 0.00000 0.00000 0.00000 2.11244 A5 2.25108 -0.00000 0.00000 -0.00000 -0.00000 2.25108 A6 1.78642 -0.00000 0.00000 -0.00000 -0.00000 1.78642 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96125 0.00000 0.00000 0.00000 0.00000 1.96125 A9 2.01067 -0.00000 0.00000 0.00000 0.00000 2.01067 A10 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15103 -0.00000 0.00000 -0.00000 -0.00000 2.15103 A12 1.92756 0.00000 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 1.94258 -0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90267 0.00000 0.00000 -0.00000 -0.00000 1.90267 A17 1.86640 0.00000 0.00000 0.00000 0.00000 1.86640 A18 1.93475 0.00000 0.00000 -0.00000 -0.00000 1.93474 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89779 -0.00000 0.00000 -0.00000 -0.00000 1.89779 A21 1.91674 0.00000 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0.00000 0.00000 0.03242 D103 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D104 3.13693 0.00000 0.00000 -0.00000 -0.00000 3.13693 D105 -0.02773 -0.00000 0.00000 -0.00000 -0.00000 -0.02773 D106 3.10241 -0.00000 0.00000 -0.00000 -0.00000 3.10240 D107 -3.13141 -0.00000 0.00000 -0.00000 -0.00000 -3.13141 D108 -0.00128 -0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.13922 -0.00000 0.00000 -0.00000 -0.00000 3.13922 D110 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D111 0.00334 -0.00000 0.00000 -0.00000 -0.00000 0.00334 D112 -3.13584 -0.00000 0.00000 0.00000 0.00000 -3.13584 D113 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 D114 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D115 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 D116 3.14016 0.00000 0.00000 0.00000 0.00000 3.14016 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D120 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D121 3.13079 0.00000 0.00000 0.00000 0.00000 3.13079 D122 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000179 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.368039D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995443 7.984300 6.706317 2 9 0 -2.014303 10.796734 2.824206 3 9 0 2.463750 9.476361 0.054291 4 8 0 1.049214 8.394194 4.507369 5 7 0 1.083031 11.160041 5.095506 6 7 0 2.108705 10.875576 5.924524 7 7 0 2.700841 12.490064 4.453909 8 7 0 -0.529434 7.361494 6.476605 9 7 0 3.814984 4.264222 11.912591 10 6 0 3.051101 11.700000 5.501633 11 6 0 1.454046 12.115009 4.224470 12 6 0 -0.144468 10.404107 5.144611 13 6 0 -0.084090 9.167660 4.204845 14 6 0 -1.387654 8.322018 4.372607 15 6 0 -1.376626 7.099755 3.447389 16 6 0 -1.519684 7.874235 5.800092 17 6 0 -2.201416 7.296720 8.061962 18 6 0 -0.888170 7.035719 7.764636 19 6 0 3.016085 4.736446 11.211058 20 6 0 0.111760 6.450620 8.664184 21 6 0 -0.089854 6.417307 10.052427 22 6 0 0.857272 5.852851 10.892013 23 6 0 2.034526 5.316013 10.349379 24 6 0 2.251844 5.351019 8.964597 25 6 0 1.295140 5.914783 8.134201 26 6 0 0.062860 9.644520 2.768864 27 6 0 1.203654 9.323511 2.033396 28 6 0 1.350580 9.800495 0.738779 29 6 0 0.394190 10.599687 0.128434 30 6 0 -0.749336 10.926287 0.851622 31 6 0 -0.894012 10.448220 2.145031 32 1 0 4.024370 11.736146 5.972211 33 1 0 0.792752 12.501760 3.462270 34 1 0 0.850015 7.941961 5.352327 35 1 0 -2.242499 8.956743 4.125406 36 1 0 -2.739547 7.104414 8.979633 37 1 0 -0.985671 6.851877 10.484660 38 1 0 0.697493 5.832420 11.965098 39 1 0 3.163806 4.934621 8.549070 40 1 0 1.454548 5.937028 7.061515 41 1 0 1.972611 8.706132 2.481053 42 1 0 0.543403 10.955660 -0.885221 43 1 0 -1.529813 11.547838 0.425533 44 1 0 -0.974931 11.057084 4.874131 45 1 0 -0.276417 10.078950 6.177759 46 1 0 -0.498370 6.482903 3.651090 47 1 0 -2.273728 6.494758 3.601388 48 1 0 -1.346471 7.412750 2.400486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893180 0.000000 3 F 8.733756 5.428514 0.000000 4 O 4.621973 4.241506 4.796030 0.000000 5 N 5.414240 3.858014 5.491358 2.827890 0.000000 6 N 5.918024 5.159204 6.045122 3.047640 1.349147 7 N 7.604138 5.268385 5.338095 4.416660 2.190415 8 N 2.553793 5.229315 7.394453 2.726992 4.351602 9 N 9.344848 12.619550 13.023498 8.918714 10.074152 10 C 7.198499 5.800243 5.912959 3.990547 2.080816 11 C 6.558985 3.965859 5.037098 3.753451 1.344738 12 C 4.052462 3.005781 5.794383 2.422954 1.442429 13 C 4.016675 2.878501 4.879947 1.405044 2.474880 14 C 2.853987 2.985708 5.900311 2.441658 3.831611 15 C 3.744810 3.802978 5.648881 2.946834 5.025150 16 C 1.735287 4.200184 7.172781 2.922452 4.250540 17 C 1.714940 6.302317 9.520368 4.940261 5.874752 18 C 2.541740 6.310409 8.754515 4.026003 5.293385 19 C 8.184113 11.505267 12.134469 7.885883 9.077403 20 C 3.979965 7.583811 9.424289 4.683525 5.988111 21 C 4.700464 8.667760 10.762965 5.996100 6.959903 22 C 6.075075 9.888247 11.539793 6.874514 7.862362 23 C 6.759603 10.151824 11.112226 6.676459 7.915882 24 C 6.290311 9.249877 9.821248 5.529386 7.076774 25 C 4.973012 7.936114 8.907045 4.400212 6.065591 26 C 5.254816 2.375976 3.627872 2.357671 2.958178 27 C 6.423558 3.626433 2.351183 2.647267 3.572662 28 C 7.602499 4.082148 1.346378 4.033706 4.571763 29 C 7.848465 3.620339 2.355936 4.946548 5.045821 30 C 6.926597 2.346916 3.614131 4.796954 4.628473 31 C 5.593948 1.355652 4.073115 3.684535 3.622250 32 H 7.993312 6.874446 6.524104 4.708074 3.122816 33 H 6.729168 3.345713 4.853822 4.246187 2.133525 34 H 4.077086 4.769218 5.746974 0.978850 3.236710 35 H 2.858964 2.265118 6.244418 3.361210 4.105456 36 H 2.451050 7.214464 10.600102 6.001615 6.793133 37 H 4.426899 8.677703 11.295088 6.499807 7.202970 38 H 6.776661 10.749612 12.580353 7.893295 8.701923 39 H 7.115661 9.692846 9.658093 5.724988 7.417047 40 H 4.911202 7.321506 7.914958 3.567298 5.593128 41 H 6.561666 4.514849 2.592999 2.248539 3.694373 42 H 8.887287 4.508543 2.599758 5.991409 6.008499 43 H 7.368522 2.559789 4.514131 5.766995 5.365257 44 H 4.108695 2.313065 6.128138 3.364916 2.072394 45 H 3.472756 3.844708 6.735614 2.717702 2.046492 46 H 4.221845 4.646604 5.538222 2.604085 5.144199 47 H 3.518549 4.379305 6.626882 3.933269 5.938442 48 H 4.646069 3.475181 4.927566 3.337888 5.216110 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428696 6.389696 0.000000 9 N 9.081759 11.159648 7.616889 0.000000 10 C 1.321598 1.358164 5.709066 9.847573 0.000000 11 C 2.203397 1.322046 5.621585 11.239044 2.086615 12 C 2.430501 3.595007 3.343636 9.958966 3.466766 13 C 3.268428 4.342377 2.936232 9.932564 4.233654 14 C 4.599308 5.839094 2.466973 10.019207 5.691047 15 C 5.704434 6.833320 3.156326 10.327280 6.707231 16 C 4.710493 6.397728 1.304289 8.879951 5.968051 17 C 5.996166 8.001313 2.305012 7.760184 7.316632 18 C 5.206898 7.320643 1.376171 6.856120 6.511111 19 C 8.152282 10.289657 6.471215 1.163350 9.004990 20 C 5.574384 7.804143 2.454857 5.389467 6.796870 21 C 6.461378 8.718358 3.724408 4.831537 7.647364 22 C 7.174246 9.428708 4.867729 3.509043 8.249742 23 C 7.105884 9.309541 5.075062 2.592283 8.080183 24 C 6.307398 8.456588 4.238823 3.509302 7.276022 25 C 5.491269 7.665173 2.858263 4.832204 6.594130 26 C 3.957167 4.230300 4.394356 11.253168 4.541212 27 C 4.285896 4.257642 5.157054 11.402365 4.592323 28 C 5.350001 4.781127 6.511976 12.711321 5.402284 29 C 6.050648 5.253942 7.185976 13.809645 6.094353 30 C 5.822827 5.227389 6.663074 13.695298 6.055127 31 C 4.845979 4.735295 5.331354 12.482857 5.328945 32 H 2.100625 2.150666 6.334755 9.547859 1.081667 33 H 3.230928 2.150416 6.103828 12.181906 3.146738 34 H 3.243117 4.991789 1.871850 8.084174 4.357743 35 H 5.084460 6.085137 3.317763 10.924885 6.118960 36 H 6.860095 8.892988 3.349006 7.722099 8.169915 37 H 6.823500 9.041542 4.066001 5.637485 8.039302 38 H 7.994590 10.235018 5.828119 3.490093 9.041258 39 H 6.580003 8.606359 4.881070 3.490951 7.420912 40 H 5.109787 7.162062 2.511455 5.648263 6.180134 41 H 4.072162 4.329044 4.902318 10.586728 4.387515 42 H 6.987790 5.959466 8.262293 14.807518 6.901775 43 H 6.627945 5.917266 7.425746 14.614048 6.839204 44 H 3.262680 3.967533 4.052626 10.891564 4.125050 45 H 2.527360 4.201095 2.745523 9.134491 3.762622 46 H 5.591146 6.853134 2.959125 9.580186 6.575816 47 H 6.617723 7.836889 3.472847 10.541527 7.685004 48 H 6.028951 6.810022 4.157514 11.270936 6.880136 11 12 13 14 15 11 C 0.000000 12 C 2.515770 0.000000 13 C 3.324623 1.554222 0.000000 14 C 4.741729 2.544916 1.562861 0.000000 15 C 5.811139 3.913761 2.553551 1.532996 0.000000 16 C 5.413855 2.953155 2.505732 1.501884 2.481028 17 C 7.162728 4.732634 4.781301 3.914689 4.691840 18 C 6.619513 4.331704 4.226563 3.661955 4.345264 19 C 10.280836 8.883313 8.850636 8.888963 9.227985 20 C 7.321072 5.299349 5.225549 4.916097 5.463664 21 C 8.295332 6.323307 6.462096 6.129646 6.763730 22 C 9.166619 7.399327 7.522788 7.323874 7.871944 23 C 9.169396 7.597784 7.555065 7.514598 7.902858 24 C 8.298003 6.772614 6.532884 6.569563 6.831066 25 C 7.331716 5.582486 5.284253 5.209775 5.523469 26 C 3.187084 2.502825 1.520208 2.534757 3.001391 27 C 3.557522 3.558761 2.529381 3.631773 3.688131 28 C 4.185418 4.691575 3.804257 4.784196 4.697682 29 C 4.494108 5.048806 4.347020 5.135733 5.138168 30 C 4.200483 4.366726 3.844402 4.425721 4.666246 31 C 3.551849 3.092126 2.557077 3.118736 3.625089 32 H 3.131246 4.454039 5.157533 6.595833 7.552590 33 H 1.080664 2.847595 3.526540 4.801367 5.821347 34 H 4.364774 2.663514 1.921355 2.472137 3.048940 35 H 4.863015 2.745064 2.170144 1.093044 2.158205 36 H 8.081081 5.685930 5.840123 4.953268 5.697658 37 H 8.534797 6.468545 6.753649 6.299214 7.052480 38 H 9.998031 8.253984 8.482701 8.257836 8.857736 39 H 8.554732 7.242258 6.880388 7.045076 7.164530 40 H 6.798255 5.117242 4.578750 4.582196 4.735968 41 H 3.863788 3.802590 2.722956 3.875165 3.838183 42 H 5.318110 6.093952 5.431341 6.189492 6.109502 43 H 4.863848 5.049455 4.694524 5.099560 5.379639 44 H 2.727856 1.090508 2.193505 2.811130 4.225802 45 H 3.309891 1.091115 2.181703 2.753223 4.188197 46 H 5.988431 4.210901 2.772398 2.166508 1.092399 47 H 6.772870 4.711507 3.507575 2.172276 1.092945 48 H 5.768974 4.233586 2.815853 2.172032 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726414 6.610153 5.692775 0.000000 20 C 3.590448 2.535615 1.466761 4.226117 0.000000 21 C 4.716928 3.032163 2.500745 3.716796 1.403202 22 C 5.971899 4.410161 3.771767 2.451249 2.424116 23 C 6.314501 5.205639 4.263852 1.428932 2.797185 24 C 5.532191 4.942877 3.760028 2.451194 2.424733 25 C 4.148585 3.760435 2.481918 3.717146 1.402993 26 C 3.850545 6.217395 5.715597 10.202028 6.705086 27 C 4.868775 7.214291 6.515891 10.418999 7.308425 28 C 6.129093 8.515550 7.875193 11.751048 8.693008 29 C 6.577135 8.977062 8.523961 12.809235 9.494922 30 C 5.864795 8.201909 7.933825 12.641616 9.044844 31 C 4.514015 6.830179 6.574585 11.406405 7.713089 32 H 6.758737 7.926915 7.031348 8.801020 7.105773 33 H 5.676861 7.564037 7.156358 11.193168 8.008741 34 H 2.412583 4.131549 3.108343 7.020820 3.706415 35 H 2.121051 4.272452 4.332267 9.781109 5.694181 36 H 3.491443 1.081058 2.215521 6.611643 2.942262 37 H 4.824475 2.746886 2.727972 4.584403 2.163214 38 H 6.862374 5.077629 4.648240 2.673125 3.409001 39 H 6.175217 5.882381 4.631248 2.673439 3.409764 40 H 3.766964 4.026876 2.681386 4.593311 2.152999 41 H 4.889193 7.110239 6.236233 9.646774 6.839679 42 H 7.644927 10.048580 9.603925 13.824354 10.567537 43 H 6.510095 8.765735 8.639060 13.542075 9.826075 44 H 3.359268 5.080046 4.953173 9.799761 6.063407 45 H 2.559124 3.872551 3.486213 8.044689 4.415627 46 H 2.756283 4.797756 4.168790 8.517900 5.050189 47 H 2.702931 4.532669 4.420978 9.432967 5.596821 48 H 3.435155 5.726841 5.396879 10.189243 6.502772 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411227 1.403059 0.000000 24 C 2.793545 2.431378 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967968 8.999633 8.949170 7.849390 6.649534 27 C 8.626936 9.520533 9.268546 8.057353 6.989107 28 C 10.013234 10.904834 10.627417 9.395435 8.354287 29 C 10.780178 11.772915 11.622204 10.444002 9.319461 30 C 10.267455 11.363556 11.376838 10.291311 9.073645 31 C 8.911893 10.034646 10.110747 9.076583 7.823976 32 H 7.865434 8.297477 8.021046 7.270906 6.783153 33 H 9.012753 9.970618 10.030415 9.139893 8.091205 34 H 5.029797 5.920520 5.767945 4.661180 3.470794 35 H 6.797955 8.064099 8.383657 7.524503 6.151330 36 H 2.940047 4.261539 5.278859 5.290426 4.290533 37 H 1.085433 2.135516 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878755 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144950 1.084695 41 H 8.174239 8.951506 8.567806 7.305553 6.341032 42 H 11.858743 12.839019 12.658803 11.460789 10.359804 43 H 11.003313 12.152294 12.248382 11.207904 9.956667 44 H 7.008968 8.164307 8.484990 7.726783 6.498041 45 H 5.334368 6.431901 6.740062 6.042508 4.861866 46 H 6.414694 7.393625 7.255637 6.089187 4.861864 47 H 6.811108 7.960428 8.092334 7.110060 5.798240 48 H 7.818068 8.910432 8.888889 7.764416 6.488259 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789203 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507258 5.412163 6.187464 6.972767 7.047310 33 H 3.029418 3.508816 3.876262 3.858912 3.416963 34 H 3.192586 3.612346 4.998954 5.878805 5.632094 35 H 2.761870 4.048086 5.009129 5.062329 4.101988 36 H 7.271814 8.289960 9.586953 10.019030 9.199578 37 H 8.272350 9.073366 10.446751 11.099618 10.461936 38 H 9.975248 10.539573 11.924864 12.764225 12.310571 39 H 8.075259 8.096824 9.378975 10.520022 10.510160 40 H 5.840303 6.067387 7.410410 8.422135 8.265143 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383488 2.165421 1.084906 44 H 2.739434 3.977598 4.907969 4.960378 4.030954 45 H 3.453173 4.465092 5.683939 6.108619 5.413814 46 H 3.330034 3.685494 4.786083 5.491236 5.257725 47 H 4.009207 4.748961 5.679616 6.002470 5.433548 48 H 2.665092 3.207632 3.966949 4.283537 3.885936 31 32 33 34 35 31 C 0.000000 32 H 6.363690 0.000000 33 H 2.966027 4.162851 0.000000 34 H 4.428286 4.985641 4.936330 0.000000 35 H 2.822199 7.099959 4.713771 3.478328 0.000000 36 H 7.829357 8.732016 8.488213 5.171440 5.219358 37 H 9.082483 8.325791 9.186834 5.558675 6.815438 38 H 10.966869 9.046368 10.806814 6.942777 8.936762 39 H 9.374294 7.324037 9.421201 4.961541 8.060671 40 H 7.073783 6.435863 7.515865 2.703061 5.604246 41 H 3.371248 5.057557 4.094099 3.176224 4.531431 42 H 3.392062 7.729855 4.620961 6.934219 6.071515 43 H 2.137773 7.851754 3.940310 6.552803 4.572827 44 H 2.797365 5.163324 2.684240 3.641853 2.564908 45 H 4.096423 4.613602 3.793021 2.552824 3.055648 46 H 4.260104 7.310221 6.158675 2.615569 3.063796 47 H 4.433335 8.529888 6.745867 3.862377 2.517328 48 H 3.079620 7.764980 5.621537 3.717255 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324857 0.000000 38 H 4.726967 2.462525 0.000000 39 H 6.304202 4.963924 4.307898 0.000000 40 H 4.757353 4.302272 4.962781 2.477742 0.000000 41 H 8.185444 8.731977 9.991559 7.243209 5.377449 42 H 11.087164 12.184141 13.834812 11.494576 9.442852 43 H 9.714942 11.114592 13.068605 11.478526 9.188245 44 H 5.965955 7.011555 8.965262 8.253416 6.074700 45 H 4.771307 5.428299 7.243949 6.627396 4.575236 46 H 5.813994 6.860851 8.424722 6.308639 3.967728 47 H 5.432696 7.011851 8.900476 7.515342 5.116990 48 H 6.732081 8.111635 9.907423 8.018031 5.634594 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465625 5.956993 4.509851 0.000000 45 H 4.539648 7.164246 6.067680 1.773165 0.000000 46 H 3.523845 6.455150 6.092754 4.758789 4.400554 47 H 4.916984 6.925716 6.014406 4.911371 4.844933 48 H 3.563094 5.188420 4.586175 4.420196 4.745675 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327058 0.0737501 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8660923457 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8116858461 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38177.chk" B after Tr= 0.000029 0.000002 -0.000006 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 1270. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 3038 2935. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2906. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2769 367. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26368909 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000189 -0.000002963 -0.000001913 2 9 -0.000000376 -0.000001661 -0.000000681 3 9 0.000002020 0.000002640 0.000001351 4 8 0.000000648 0.000000489 0.000000860 5 7 -0.000001845 0.000000282 0.000000815 6 7 -0.000002534 0.000001742 0.000001472 7 7 -0.000002700 0.000002077 0.000001985 8 7 0.000000610 -0.000000863 -0.000000632 9 7 0.000000189 0.000001960 0.000001277 10 6 -0.000002661 0.000002300 0.000001725 11 6 -0.000002362 0.000001413 0.000001178 12 6 -0.000001445 -0.000000300 -0.000000046 13 6 0.000000093 -0.000000310 -0.000000114 14 6 0.000000817 -0.000001253 -0.000001008 15 6 0.000002315 -0.000001283 -0.000001285 16 6 0.000000375 -0.000001484 -0.000001030 17 6 -0.000000285 -0.000002600 -0.000001465 18 6 -0.000000058 -0.000001383 -0.000000995 19 6 -0.000000004 0.000001411 0.000000833 20 6 0.000000025 -0.000000681 -0.000000490 21 6 -0.000000667 -0.000001111 -0.000000426 22 6 -0.000000855 -0.000000289 -0.000000089 23 6 0.000000231 0.000000656 0.000000347 24 6 0.000000843 0.000001090 0.000000547 25 6 0.000000792 0.000000442 0.000000135 26 6 0.000000280 0.000000273 -0.000000153 27 6 0.000001146 0.000001308 0.000000560 28 6 0.000001709 0.000001523 0.000000594 29 6 0.000001038 0.000000888 0.000000384 30 6 0.000000381 -0.000000196 -0.000000222 31 6 0.000000201 -0.000000651 -0.000000326 32 1 -0.000003051 0.000003028 0.000002491 33 1 -0.000002332 0.000000691 0.000000809 34 1 0.000000485 0.000000593 0.000000057 35 1 0.000000371 -0.000001909 -0.000001365 36 1 -0.000000761 -0.000003130 -0.000001902 37 1 -0.000001297 -0.000001910 -0.000000970 38 1 -0.000001242 -0.000000690 -0.000000211 39 1 0.000001376 0.000001944 0.000000967 40 1 0.000001344 0.000000690 0.000000228 41 1 0.000001431 0.000001886 0.000000858 42 1 0.000001384 0.000001152 0.000000435 43 1 0.000000182 -0.000000818 -0.000000552 44 1 -0.000001896 -0.000000978 -0.000000364 45 1 -0.000001730 -0.000000742 -0.000000153 46 1 0.000002687 -0.000000419 -0.000000757 47 1 0.000002731 -0.000001894 -0.000001695 48 1 0.000002589 -0.000000960 -0.000001065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003130 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 0.000000836 RMS 0.000000112 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= -4.55D-12 DEPred=-2.37D-11 R= 1.92D-01 Trust test= 1.92D-01 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00240 0.00293 0.00342 0.00478 0.00827 Eigenvalues --- 0.00893 0.00985 0.01524 0.01626 0.01659 Eigenvalues --- 0.01813 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02440 Eigenvalues --- 0.02495 0.02635 0.03030 0.03425 0.04685 Eigenvalues --- 0.04818 0.04957 0.05278 0.05548 0.05586 Eigenvalues --- 0.05641 0.06110 0.06171 0.06907 0.06970 Eigenvalues --- 0.07477 0.08484 0.08569 0.09382 0.12827 Eigenvalues --- 0.15436 0.15746 0.15867 0.15957 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16026 Eigenvalues --- 0.16060 0.16109 0.16230 0.17278 0.18594 Eigenvalues --- 0.19487 0.20752 0.21592 0.22020 0.22161 Eigenvalues --- 0.22629 0.23001 0.23472 0.23814 0.24061 Eigenvalues --- 0.24463 0.24756 0.24966 0.24990 0.25108 Eigenvalues --- 0.25278 0.25454 0.25850 0.26096 0.28063 Eigenvalues --- 0.28140 0.29360 0.29879 0.30351 0.30828 Eigenvalues --- 0.32040 0.33857 0.34400 0.34466 0.34609 Eigenvalues --- 0.34623 0.34867 0.34932 0.35005 0.35309 Eigenvalues --- 0.35371 0.35393 0.35422 0.35432 0.35469 Eigenvalues --- 0.35660 0.35926 0.36152 0.36857 0.37207 Eigenvalues --- 0.41187 0.41509 0.42295 0.42608 0.42976 Eigenvalues --- 0.43276 0.44369 0.45383 0.46438 0.46679 Eigenvalues --- 0.46850 0.47032 0.47314 0.47513 0.47861 Eigenvalues --- 0.48588 0.48995 0.49412 0.51981 0.52679 Eigenvalues --- 0.54290 0.54560 0.55184 0.56261 0.59623 Eigenvalues --- 0.64441 0.67680 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 270 269 268 267 266 265 264 263 262 261 RFO step: Lambda=-1.47522765D-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= 2.39759564D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002964 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 -0.00000 0.00000 -0.00000 -0.00000 3.27922 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56181 -0.00000 0.00000 0.00000 0.00000 2.56181 R4 2.54429 -0.00000 0.00000 -0.00000 -0.00000 2.54428 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.84976 -0.00000 0.00000 -0.00000 -0.00000 1.84976 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54119 0.00000 0.00000 0.00000 0.00000 2.54119 R9 2.72580 0.00000 0.00000 0.00000 0.00000 2.72580 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49830 0.00000 0.00000 0.00000 0.00000 2.49830 R13 2.46475 0.00000 0.00000 0.00000 0.00000 2.46475 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 -0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06076 0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 -0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70029 -0.00000 0.00000 -0.00000 -0.00000 2.70029 R33 2.65167 0.00000 0.00000 0.00000 0.00000 2.65167 R34 2.65127 0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65140 0.00000 0.00000 0.00000 0.00000 2.65140 R38 2.05055 0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64971 0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 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 1.56443 -0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85047 -0.00000 0.00000 -0.00000 -0.00000 1.85047 A3 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11244 -0.00000 0.00000 -0.00000 -0.00000 2.11243 A5 2.25108 0.00000 0.00000 0.00000 0.00000 2.25108 A6 1.78642 0.00000 0.00000 0.00000 0.00000 1.78642 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96125 -0.00000 0.00000 -0.00000 -0.00000 1.96125 A9 2.01067 0.00000 0.00000 -0.00000 -0.00000 2.01067 A10 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A11 2.15103 0.00000 0.00000 0.00000 0.00000 2.15103 A12 1.92756 -0.00000 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 1.94258 0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90267 -0.00000 0.00000 0.00000 0.00000 1.90267 A17 1.86640 -0.00000 0.00000 -0.00000 -0.00000 1.86640 A18 1.93474 -0.00000 0.00000 0.00000 0.00000 1.93475 A19 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91787 A20 1.89779 0.00000 0.00000 0.00000 0.00000 1.89779 A21 1.91674 -0.00000 0.00000 -0.00000 -0.00000 1.91674 A22 1.93029 -0.00000 0.00000 0.00000 0.00000 1.93029 A23 1.87349 0.00000 0.00000 0.00000 0.00000 1.87350 A24 1.91044 0.00000 0.00000 -0.00000 -0.00000 1.91044 A25 1.90219 -0.00000 0.00000 0.00000 0.00000 1.90219 A26 1.93024 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A27 1.93973 0.00000 0.00000 0.00000 0.00000 1.93973 A28 1.91418 -0.00000 0.00000 -0.00000 -0.00000 1.91418 A29 1.89003 -0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91405 0.00000 0.00000 0.00000 0.00000 1.91405 A31 1.90935 -0.00000 0.00000 0.00000 0.00000 1.90935 A32 1.89582 0.00000 0.00000 0.00000 0.00000 1.89582 A33 1.92139 0.00000 0.00000 -0.00000 -0.00000 1.92139 A34 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A35 1.92829 0.00000 0.00000 -0.00000 -0.00000 1.92829 A36 1.89764 0.00000 0.00000 0.00000 0.00000 1.89764 A37 1.89452 0.00000 0.00000 0.00000 0.00000 1.89452 A38 1.89240 0.00000 0.00000 0.00000 0.00000 1.89240 A39 1.98203 0.00000 0.00000 0.00000 0.00000 1.98203 A40 2.15582 -0.00000 0.00000 -0.00000 -0.00000 2.15581 A41 2.14534 -0.00000 0.00000 0.00000 0.00000 2.14534 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10815 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A44 2.24822 0.00000 0.00000 0.00000 0.00000 2.24822 A45 1.99045 0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08372 0.00000 0.00000 0.00000 0.00000 2.08372 A47 2.20895 -0.00000 0.00000 -0.00000 -0.00000 2.20894 A48 2.11562 -0.00000 0.00000 -0.00000 -0.00000 2.11562 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07813 -0.00000 0.00000 -0.00000 -0.00000 2.07813 A51 2.10696 0.00000 0.00000 0.00000 0.00000 2.10696 A52 2.09791 0.00000 0.00000 0.00000 0.00000 2.09791 A53 2.07814 -0.00000 0.00000 -0.00000 -0.00000 2.07814 A54 2.08860 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A55 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A56 2.09302 0.00000 0.00000 -0.00000 -0.00000 2.09302 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09348 0.00000 0.00000 0.00000 0.00000 2.09348 A59 2.09722 0.00000 0.00000 -0.00000 -0.00000 2.09722 A60 2.08824 -0.00000 0.00000 -0.00000 -0.00000 2.08824 A61 2.09302 0.00000 0.00000 0.00000 0.00000 2.09302 A62 2.10192 -0.00000 0.00000 -0.00000 -0.00000 2.10192 A63 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A64 2.08254 0.00000 0.00000 0.00000 0.00000 2.08254 A65 2.09345 -0.00000 0.00000 -0.00000 -0.00000 2.09345 A66 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A67 2.13671 -0.00000 0.00000 -0.00000 -0.00000 2.13671 A68 2.04572 0.00000 0.00000 0.00000 0.00000 2.04572 A69 2.09382 -0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08747 0.00000 0.00000 0.00000 0.00000 2.08747 A71 2.10189 -0.00000 0.00000 -0.00000 -0.00000 2.10189 A72 2.07048 0.00000 0.00000 0.00000 0.00000 2.07048 A73 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A74 2.13573 -0.00000 0.00000 -0.00000 -0.00000 2.13573 A75 2.06327 0.00000 0.00000 0.00000 0.00000 2.06327 A76 2.10042 -0.00000 0.00000 -0.00000 -0.00000 2.10042 A77 2.11950 0.00000 0.00000 -0.00000 -0.00000 2.11950 A78 2.08233 -0.00000 0.00000 -0.00000 -0.00000 2.08233 A79 2.11930 0.00000 0.00000 -0.00000 -0.00000 2.11929 A80 2.08156 0.00000 0.00000 0.00000 0.00000 2.08156 A81 2.08326 -0.00000 0.00000 -0.00000 -0.00000 2.08326 A82 2.05437 0.00000 0.00000 0.00000 0.00000 2.05437 A83 2.14550 0.00000 0.00000 0.00000 0.00000 2.14550 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14206 -0.00000 0.00000 -0.00000 -0.00000 3.14206 D1 0.00074 -0.00000 0.00000 -0.00000 -0.00000 0.00074 D2 3.14060 -0.00000 0.00000 -0.00001 -0.00001 3.14059 D3 0.00746 0.00000 0.00000 0.00000 0.00000 0.00746 D4 -3.10984 0.00000 0.00000 -0.00000 -0.00000 -3.10984 D5 1.28385 -0.00000 0.00000 -0.00000 -0.00000 1.28385 D6 -0.82652 -0.00000 0.00000 0.00000 0.00000 -0.82652 D7 -2.93370 0.00000 0.00000 0.00000 0.00000 -2.93370 D8 0.00848 -0.00000 0.00000 -0.00000 -0.00000 0.00847 D9 3.06138 -0.00000 0.00000 0.00000 0.00000 3.06138 D10 -0.01004 0.00000 0.00000 0.00000 0.00000 -0.01004 D11 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D12 -3.05385 0.00000 0.00000 -0.00000 -0.00000 -3.05385 D13 0.09595 -0.00000 0.00000 -0.00001 -0.00001 0.09595 D14 -1.55450 -0.00000 0.00000 -0.00003 -0.00003 -1.55453 D15 2.58924 -0.00000 0.00000 -0.00003 -0.00003 2.58921 D16 0.54035 -0.00000 0.00000 -0.00003 -0.00003 0.54031 D17 1.47965 -0.00000 0.00000 -0.00002 -0.00002 1.47963 D18 -0.65979 -0.00000 0.00000 -0.00002 -0.00002 -0.65982 D19 -2.70869 -0.00000 0.00000 -0.00002 -0.00002 -2.70871 D20 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00449 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12922 D22 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D23 -3.13479 0.00000 0.00000 0.00000 0.00000 -3.13479 D24 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00667 D25 3.13966 0.00000 0.00000 0.00000 0.00000 3.13966 D26 -0.00881 0.00000 0.00000 0.00000 0.00000 -0.00881 D27 3.13451 0.00000 0.00000 0.00001 0.00001 3.13451 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13811 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0.00000 0.00000 0.00000 0.00000 -1.06507 D48 -0.03453 -0.00000 0.00000 0.00001 0.00001 -0.03452 D49 -3.13706 -0.00000 0.00000 0.00001 0.00001 -3.13706 D50 2.04049 0.00000 0.00000 0.00001 0.00001 2.04050 D51 -1.06204 0.00000 0.00000 0.00001 0.00001 -1.06203 D52 -2.14175 -0.00000 0.00000 0.00001 0.00001 -2.14174 D53 1.03891 0.00000 0.00000 0.00000 0.00000 1.03891 D54 1.00596 -0.00000 0.00000 0.00000 0.00000 1.00596 D55 3.10245 -0.00000 0.00000 0.00000 0.00000 3.10245 D56 -1.08632 -0.00000 0.00000 -0.00000 -0.00000 -1.08632 D57 -1.11346 0.00000 0.00000 0.00000 0.00000 -1.11346 D58 0.98303 0.00000 0.00000 -0.00000 -0.00000 0.98303 D59 3.07745 0.00000 0.00000 -0.00000 -0.00000 3.07744 D60 3.09214 -0.00000 0.00000 -0.00000 -0.00000 3.09214 D61 -1.09455 -0.00000 0.00000 -0.00000 -0.00000 -1.09455 D62 0.99986 -0.00000 0.00000 -0.00000 -0.00000 0.99986 D63 2.33845 0.00000 0.00000 0.00000 0.00000 2.33846 D64 -0.80503 -0.00000 0.00000 -0.00000 -0.00000 -0.80503 D65 -1.81002 0.00000 0.00000 0.00001 0.00001 -1.81002 D66 1.32968 -0.00000 0.00000 0.00000 0.00000 1.32968 D67 0.27587 0.00000 0.00000 0.00001 0.00001 0.27588 D68 -2.86761 0.00000 0.00000 0.00000 0.00000 -2.86761 D69 -0.01406 -0.00000 0.00000 0.00000 0.00000 -0.01406 D70 3.13995 -0.00000 0.00000 -0.00000 -0.00000 3.13995 D71 3.10075 -0.00000 0.00000 0.00000 0.00000 3.10075 D72 -0.02843 0.00000 0.00000 0.00000 0.00000 -0.02843 D73 2.85477 0.00000 0.00000 0.00002 0.00002 2.85479 D74 -0.28469 0.00000 0.00000 0.00002 0.00002 -0.28467 D75 -0.29983 0.00000 0.00000 0.00002 0.00002 -0.29981 D76 2.84389 0.00000 0.00000 0.00002 0.00002 2.84391 D77 3.13302 -0.00000 0.00000 0.00000 0.00000 3.13302 D78 -0.02826 0.00000 0.00000 0.00000 0.00000 -0.02826 D79 -0.01069 -0.00000 0.00000 0.00000 0.00000 -0.01069 D80 3.11121 0.00000 0.00000 0.00000 0.00000 3.11121 D81 -3.13640 0.00000 0.00000 -0.00000 -0.00000 -3.13640 D82 -0.00369 0.00000 0.00000 -0.00000 -0.00000 -0.00369 D83 0.00728 -0.00000 0.00000 -0.00000 -0.00000 0.00727 D84 3.13999 -0.00000 0.00000 -0.00000 -0.00000 3.13999 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 -3.11527 -0.00000 0.00000 -0.00000 -0.00000 -3.11527 D88 0.01632 -0.00000 0.00000 -0.00000 -0.00000 0.01632 D89 3.13834 0.00000 0.00000 0.00000 0.00000 3.13834 D90 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D91 0.00670 -0.00000 0.00000 -0.00000 -0.00000 0.00670 D92 -3.13115 -0.00000 0.00000 -0.00000 -0.00000 -3.13115 D93 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D94 0.00378 -0.00000 0.00000 -0.00000 -0.00000 0.00377 D95 -0.00385 -0.00000 0.00000 0.00000 0.00000 -0.00385 D96 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13275 0.00000 0.00000 0.00000 0.00000 -3.13275 D99 3.13760 0.00000 0.00000 0.00000 0.00000 3.13760 D100 0.00494 0.00000 0.00000 0.00000 0.00000 0.00494 D101 -3.10352 0.00000 0.00000 -0.00000 -0.00000 -3.10352 D102 0.03242 0.00000 0.00000 -0.00000 -0.00000 0.03241 D103 0.00100 -0.00000 0.00000 -0.00000 -0.00000 0.00100 D104 3.13693 -0.00000 0.00000 0.00000 0.00000 3.13693 D105 -0.02773 0.00000 0.00000 0.00000 0.00000 -0.02773 D106 3.10240 0.00000 0.00000 0.00000 0.00000 3.10241 D107 -3.13141 0.00000 0.00000 0.00000 0.00000 -3.13141 D108 -0.00128 0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.13922 0.00000 0.00000 0.00000 0.00000 3.13922 D110 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D111 0.00334 0.00000 0.00000 0.00000 0.00000 0.00334 D112 -3.13584 0.00000 0.00000 -0.00000 -0.00000 -3.13584 D113 -3.14004 0.00000 0.00000 -0.00000 -0.00000 -3.14004 D114 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D115 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 D116 3.14016 -0.00000 0.00000 -0.00000 -0.00000 3.14016 D117 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D120 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D121 3.13079 -0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000186 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.594943D-11 Optimization stopped. -- Number of steps exceeded, NStep= 270 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7353 -DE/DX = 0.0 ! ! R2 R(1,17) 1.7149 -DE/DX = 0.0 ! ! R3 R(2,31) 1.3557 -DE/DX = 0.0 ! ! R4 R(3,28) 1.3464 -DE/DX = 0.0 ! ! R5 R(4,13) 1.405 -DE/DX = 0.0 ! ! R6 R(4,34) 0.9789 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3491 -DE/DX = 0.0 ! ! R8 R(5,11) 1.3447 -DE/DX = 0.0 ! ! R9 R(5,12) 1.4424 -DE/DX = 0.0 ! ! R10 R(6,10) 1.3216 -DE/DX = 0.0 ! ! R11 R(7,10) 1.3582 -DE/DX = 0.0 ! ! R12 R(7,11) 1.322 -DE/DX = 0.0 ! ! R13 R(8,16) 1.3043 -DE/DX = 0.0 ! ! R14 R(8,18) 1.3762 -DE/DX = 0.0 ! ! R15 R(9,19) 1.1634 -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) 89.6352 -DE/DX = 0.0 ! ! A2 A(13,4,34) 106.0243 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.7552 -DE/DX = 0.0 ! ! A4 A(6,5,12) 121.0335 -DE/DX = 0.0 ! ! A5 A(11,5,12) 128.9773 -DE/DX = 0.0 ! ! A6 A(5,6,10) 102.3542 -DE/DX = 0.0 ! ! A7 A(10,7,11) 102.2434 -DE/DX = 0.0 ! ! A8 A(16,8,18) 112.3716 -DE/DX = 0.0 ! ! A9 A(6,10,7) 115.203 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.5505 -DE/DX = 0.0 ! ! A11 A(7,10,32) 123.2449 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.4413 -DE/DX = 0.0 ! ! A13 A(5,11,33) 122.8315 -DE/DX = 0.0 ! ! A14 A(7,11,33) 126.7253 -DE/DX = 0.0 ! ! A15 A(5,12,13) 111.3015 -DE/DX = 0.0 ! ! A16 A(5,12,44) 109.0152 -DE/DX = 0.0 ! ! A17 A(5,12,45) 106.9369 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.8528 -DE/DX = 0.0 ! ! A19 A(13,12,45) 109.8861 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.7356 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.821 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.5973 -DE/DX = 0.0 ! ! A23 A(4,13,26) 107.3434 -DE/DX = 0.0 ! ! A24 A(12,13,14) 109.4599 -DE/DX = 0.0 ! ! A25 A(12,13,26) 108.9876 -DE/DX = 0.0 ! ! A26 A(14,13,26) 110.5943 -DE/DX = 0.0 ! ! A27 A(13,14,15) 111.1386 -DE/DX = 0.0 ! ! A28 A(13,14,16) 109.6743 -DE/DX = 0.0 ! ! A29 A(13,14,35) 108.2907 -DE/DX = 0.0 ! ! A30 A(15,14,16) 109.6673 -DE/DX = 0.0 ! ! A31 A(15,14,35) 109.3976 -DE/DX = 0.0 ! ! A32 A(16,14,35) 108.6228 -DE/DX = 0.0 ! ! A33 A(14,15,46) 110.0878 -DE/DX = 0.0 ! ! A34 A(14,15,47) 110.5117 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.4829 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.727 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.548 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.4267 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.5618 -DE/DX = 0.0 ! ! A40 A(1,16,14) 123.5191 -DE/DX = 0.0 ! ! A41 A(8,16,14) 122.9191 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.3808 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.788 -DE/DX = 0.0 ! ! A44 A(18,17,36) 128.8138 -DE/DX = 0.0 ! ! A45 A(8,18,17) 114.0445 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.3886 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.5632 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.2162 -DE/DX = 0.0 ! ! A49 A(18,20,25) 119.7157 -DE/DX = 0.0 ! ! A50 A(21,20,25) 119.068 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.7202 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.2016 -DE/DX = 0.0 ! ! A53 A(22,21,37) 119.0688 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.6681 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.408 -DE/DX = 0.0 ! ! A56 A(23,22,38) 119.9214 -DE/DX = 0.0 ! ! A57 A(19,23,22) 119.8899 -DE/DX = 0.0 ! ! A58 A(19,23,24) 119.9477 -DE/DX = 0.0 ! ! A59 A(22,23,24) 120.1621 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.6473 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.9212 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.4311 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.7318 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.3205 -DE/DX = 0.0 ! ! A65 A(24,25,40) 119.9458 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.3288 -DE/DX = 0.0 ! ! A67 A(13,26,31) 122.4242 -DE/DX = 0.0 ! ! A68 A(27,26,31) 117.2112 -DE/DX = 0.0 ! ! A69 A(26,27,28) 119.9669 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.603 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.4293 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.6299 -DE/DX = 0.0 ! ! A73 A(3,28,29) 119.0016 -DE/DX = 0.0 ! ! A74 A(27,28,29) 122.3683 -DE/DX = 0.0 ! ! A75 A(28,29,30) 118.2168 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.345 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.4382 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.3086 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.4267 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.2647 -DE/DX = 0.0 ! ! A81 A(2,31,26) 119.3618 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.7068 -DE/DX = 0.0 ! ! A83 A(26,31,30) 122.9283 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.9973 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.0266 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) 0.0422 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 179.9427 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.4276 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.1806 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 73.5591 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -47.3561 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -168.0888 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) 0.4855 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) 175.4041 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) -0.5751 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) 179.8949 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) -174.9726 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 5.4974 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -89.0679 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 148.3507 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 30.9577 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 84.7766 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -37.8048 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -155.1978 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) -0.2575 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.2908 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.0705 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.6103 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) 0.3823 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) 179.8895 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.5045 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) 179.5943 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.855 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) -179.8005 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 54.1135 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) 175.7118 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -63.2171 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) 175.6303 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -62.7713 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 58.2998 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -64.1513 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 57.447 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) 178.5181 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -59.6141 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 61.8156 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) -179.8015 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) 179.2564 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -59.3139 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 59.069 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 59.1637 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) -179.4067 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -61.0237 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) -1.9781 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) -179.7401 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 116.912 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -60.85 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -122.7126 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 59.5253 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 57.6373 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 177.7573 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -62.2416 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -63.7964 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 56.3236 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 176.3246 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 177.1667 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -62.7133 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 57.2877 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 133.9836 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -46.125 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -103.7064 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 76.1849 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 15.8067 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -164.302 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.8054 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) 179.9057 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 177.6601 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -1.6288 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 163.5675 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -16.3104 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -17.1778 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 162.9443 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.5087 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -1.6192 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.6127 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 178.2595 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.7027 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) -0.2115 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.4168 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) 179.908 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.3927 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.8197 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -178.492 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 0.935 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.8136 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) 0.028 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.3837 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.4019 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) 179.9938 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.2163 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.2208 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) -179.9983 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) -0.0052 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.4932 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.7712 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.2831 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) -177.8186 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) 1.8571 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) 0.0573 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) 179.733 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) -1.5888 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) 177.7548 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -179.4168 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) -0.0731 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) 179.8642 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) 0.0026 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) 0.1912 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) -179.6704 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.9111 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) 0.0569 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) -0.05 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) 179.9179 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) 0.035 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) 179.9735 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.9326 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) 0.006 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 179.3808 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) 0.0269 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -0.559 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) -179.9129 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995443 7.984300 6.706317 2 9 0 -2.014303 10.796734 2.824206 3 9 0 2.463750 9.476361 0.054291 4 8 0 1.049214 8.394194 4.507369 5 7 0 1.083031 11.160041 5.095506 6 7 0 2.108705 10.875576 5.924524 7 7 0 2.700841 12.490064 4.453909 8 7 0 -0.529434 7.361494 6.476605 9 7 0 3.814984 4.264222 11.912591 10 6 0 3.051101 11.700000 5.501633 11 6 0 1.454046 12.115009 4.224470 12 6 0 -0.144468 10.404107 5.144611 13 6 0 -0.084090 9.167660 4.204845 14 6 0 -1.387654 8.322018 4.372607 15 6 0 -1.376626 7.099755 3.447389 16 6 0 -1.519684 7.874235 5.800092 17 6 0 -2.201416 7.296720 8.061962 18 6 0 -0.888170 7.035719 7.764636 19 6 0 3.016085 4.736446 11.211058 20 6 0 0.111760 6.450620 8.664184 21 6 0 -0.089854 6.417307 10.052427 22 6 0 0.857272 5.852851 10.892013 23 6 0 2.034526 5.316013 10.349379 24 6 0 2.251844 5.351019 8.964597 25 6 0 1.295140 5.914783 8.134201 26 6 0 0.062860 9.644520 2.768864 27 6 0 1.203654 9.323511 2.033396 28 6 0 1.350580 9.800495 0.738779 29 6 0 0.394190 10.599687 0.128434 30 6 0 -0.749336 10.926287 0.851622 31 6 0 -0.894012 10.448220 2.145031 32 1 0 4.024370 11.736146 5.972211 33 1 0 0.792752 12.501760 3.462270 34 1 0 0.850015 7.941961 5.352327 35 1 0 -2.242499 8.956743 4.125406 36 1 0 -2.739547 7.104414 8.979633 37 1 0 -0.985671 6.851877 10.484660 38 1 0 0.697493 5.832420 11.965098 39 1 0 3.163806 4.934621 8.549070 40 1 0 1.454548 5.937028 7.061515 41 1 0 1.972611 8.706132 2.481053 42 1 0 0.543403 10.955660 -0.885221 43 1 0 -1.529813 11.547838 0.425533 44 1 0 -0.974931 11.057084 4.874131 45 1 0 -0.276417 10.078950 6.177759 46 1 0 -0.498370 6.482903 3.651090 47 1 0 -2.273728 6.494758 3.601388 48 1 0 -1.346471 7.412750 2.400486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893180 0.000000 3 F 8.733756 5.428514 0.000000 4 O 4.621973 4.241506 4.796030 0.000000 5 N 5.414240 3.858014 5.491358 2.827890 0.000000 6 N 5.918024 5.159204 6.045122 3.047640 1.349147 7 N 7.604138 5.268385 5.338095 4.416660 2.190415 8 N 2.553793 5.229315 7.394453 2.726992 4.351602 9 N 9.344848 12.619550 13.023498 8.918714 10.074152 10 C 7.198499 5.800243 5.912959 3.990547 2.080816 11 C 6.558985 3.965859 5.037098 3.753451 1.344738 12 C 4.052462 3.005781 5.794383 2.422954 1.442429 13 C 4.016675 2.878501 4.879947 1.405044 2.474880 14 C 2.853987 2.985708 5.900311 2.441658 3.831611 15 C 3.744810 3.802978 5.648881 2.946834 5.025150 16 C 1.735287 4.200184 7.172781 2.922452 4.250540 17 C 1.714940 6.302317 9.520368 4.940261 5.874752 18 C 2.541740 6.310409 8.754515 4.026003 5.293385 19 C 8.184113 11.505267 12.134469 7.885883 9.077403 20 C 3.979965 7.583811 9.424289 4.683525 5.988111 21 C 4.700464 8.667760 10.762965 5.996100 6.959903 22 C 6.075075 9.888247 11.539793 6.874514 7.862362 23 C 6.759603 10.151824 11.112226 6.676459 7.915882 24 C 6.290311 9.249877 9.821248 5.529386 7.076774 25 C 4.973012 7.936114 8.907045 4.400212 6.065591 26 C 5.254816 2.375976 3.627872 2.357671 2.958178 27 C 6.423558 3.626433 2.351183 2.647267 3.572662 28 C 7.602499 4.082148 1.346378 4.033706 4.571763 29 C 7.848465 3.620339 2.355936 4.946548 5.045821 30 C 6.926597 2.346916 3.614131 4.796954 4.628473 31 C 5.593948 1.355652 4.073115 3.684535 3.622250 32 H 7.993312 6.874446 6.524104 4.708074 3.122816 33 H 6.729168 3.345713 4.853822 4.246187 2.133525 34 H 4.077086 4.769218 5.746974 0.978850 3.236710 35 H 2.858964 2.265118 6.244418 3.361210 4.105456 36 H 2.451050 7.214464 10.600102 6.001615 6.793133 37 H 4.426899 8.677703 11.295088 6.499807 7.202970 38 H 6.776661 10.749612 12.580353 7.893295 8.701923 39 H 7.115661 9.692846 9.658093 5.724988 7.417047 40 H 4.911202 7.321506 7.914958 3.567298 5.593128 41 H 6.561666 4.514849 2.592999 2.248539 3.694373 42 H 8.887287 4.508543 2.599758 5.991409 6.008499 43 H 7.368522 2.559789 4.514131 5.766995 5.365257 44 H 4.108695 2.313065 6.128138 3.364916 2.072394 45 H 3.472756 3.844708 6.735614 2.717702 2.046492 46 H 4.221845 4.646604 5.538222 2.604085 5.144199 47 H 3.518549 4.379305 6.626882 3.933269 5.938442 48 H 4.646069 3.475181 4.927566 3.337888 5.216110 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428696 6.389696 0.000000 9 N 9.081759 11.159648 7.616889 0.000000 10 C 1.321598 1.358164 5.709066 9.847573 0.000000 11 C 2.203397 1.322046 5.621585 11.239044 2.086615 12 C 2.430501 3.595007 3.343636 9.958966 3.466766 13 C 3.268428 4.342377 2.936232 9.932564 4.233654 14 C 4.599308 5.839094 2.466973 10.019207 5.691047 15 C 5.704434 6.833320 3.156326 10.327280 6.707231 16 C 4.710493 6.397728 1.304289 8.879951 5.968051 17 C 5.996166 8.001313 2.305012 7.760184 7.316632 18 C 5.206898 7.320643 1.376171 6.856120 6.511111 19 C 8.152282 10.289657 6.471215 1.163350 9.004990 20 C 5.574384 7.804143 2.454857 5.389467 6.796870 21 C 6.461378 8.718358 3.724408 4.831537 7.647364 22 C 7.174246 9.428708 4.867729 3.509043 8.249742 23 C 7.105884 9.309541 5.075062 2.592283 8.080183 24 C 6.307398 8.456588 4.238823 3.509302 7.276022 25 C 5.491269 7.665173 2.858263 4.832204 6.594130 26 C 3.957167 4.230300 4.394356 11.253168 4.541212 27 C 4.285896 4.257642 5.157054 11.402365 4.592323 28 C 5.350001 4.781127 6.511976 12.711321 5.402284 29 C 6.050648 5.253942 7.185976 13.809645 6.094353 30 C 5.822827 5.227389 6.663074 13.695298 6.055127 31 C 4.845979 4.735295 5.331354 12.482857 5.328945 32 H 2.100625 2.150666 6.334755 9.547859 1.081667 33 H 3.230928 2.150416 6.103828 12.181906 3.146738 34 H 3.243117 4.991789 1.871850 8.084174 4.357743 35 H 5.084460 6.085137 3.317763 10.924885 6.118960 36 H 6.860095 8.892988 3.349006 7.722099 8.169915 37 H 6.823500 9.041542 4.066001 5.637485 8.039302 38 H 7.994590 10.235018 5.828119 3.490093 9.041258 39 H 6.580003 8.606359 4.881070 3.490951 7.420912 40 H 5.109787 7.162062 2.511455 5.648263 6.180134 41 H 4.072162 4.329044 4.902318 10.586728 4.387515 42 H 6.987790 5.959466 8.262293 14.807518 6.901775 43 H 6.627945 5.917266 7.425746 14.614048 6.839204 44 H 3.262680 3.967533 4.052626 10.891564 4.125050 45 H 2.527360 4.201095 2.745523 9.134491 3.762622 46 H 5.591146 6.853134 2.959125 9.580186 6.575816 47 H 6.617723 7.836889 3.472847 10.541527 7.685004 48 H 6.028951 6.810022 4.157514 11.270936 6.880136 11 12 13 14 15 11 C 0.000000 12 C 2.515770 0.000000 13 C 3.324623 1.554222 0.000000 14 C 4.741729 2.544916 1.562861 0.000000 15 C 5.811139 3.913761 2.553551 1.532996 0.000000 16 C 5.413855 2.953155 2.505732 1.501884 2.481028 17 C 7.162728 4.732634 4.781301 3.914689 4.691840 18 C 6.619513 4.331704 4.226563 3.661955 4.345264 19 C 10.280836 8.883313 8.850636 8.888963 9.227985 20 C 7.321072 5.299349 5.225549 4.916097 5.463664 21 C 8.295332 6.323307 6.462096 6.129646 6.763730 22 C 9.166619 7.399327 7.522788 7.323874 7.871944 23 C 9.169396 7.597784 7.555065 7.514598 7.902858 24 C 8.298003 6.772614 6.532884 6.569563 6.831066 25 C 7.331716 5.582486 5.284253 5.209775 5.523469 26 C 3.187084 2.502825 1.520208 2.534757 3.001391 27 C 3.557522 3.558761 2.529381 3.631773 3.688131 28 C 4.185418 4.691575 3.804257 4.784196 4.697682 29 C 4.494108 5.048806 4.347020 5.135733 5.138168 30 C 4.200483 4.366726 3.844402 4.425721 4.666246 31 C 3.551849 3.092126 2.557077 3.118736 3.625089 32 H 3.131246 4.454039 5.157533 6.595833 7.552590 33 H 1.080664 2.847595 3.526540 4.801367 5.821347 34 H 4.364774 2.663514 1.921355 2.472137 3.048940 35 H 4.863015 2.745064 2.170144 1.093044 2.158205 36 H 8.081081 5.685930 5.840123 4.953268 5.697658 37 H 8.534797 6.468545 6.753649 6.299214 7.052480 38 H 9.998031 8.253984 8.482701 8.257836 8.857736 39 H 8.554732 7.242258 6.880388 7.045076 7.164530 40 H 6.798255 5.117242 4.578750 4.582196 4.735968 41 H 3.863788 3.802590 2.722956 3.875165 3.838183 42 H 5.318110 6.093952 5.431341 6.189492 6.109502 43 H 4.863848 5.049455 4.694524 5.099560 5.379639 44 H 2.727856 1.090508 2.193505 2.811130 4.225802 45 H 3.309891 1.091115 2.181703 2.753223 4.188197 46 H 5.988431 4.210901 2.772398 2.166508 1.092399 47 H 6.772870 4.711507 3.507575 2.172276 1.092945 48 H 5.768974 4.233586 2.815853 2.172032 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431942 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726414 6.610153 5.692775 0.000000 20 C 3.590448 2.535615 1.466761 4.226117 0.000000 21 C 4.716928 3.032163 2.500745 3.716796 1.403202 22 C 5.971899 4.410161 3.771767 2.451249 2.424116 23 C 6.314501 5.205639 4.263852 1.428932 2.797185 24 C 5.532191 4.942877 3.760028 2.451194 2.424733 25 C 4.148585 3.760435 2.481918 3.717146 1.402993 26 C 3.850545 6.217395 5.715597 10.202028 6.705086 27 C 4.868775 7.214291 6.515891 10.418999 7.308425 28 C 6.129093 8.515550 7.875193 11.751048 8.693008 29 C 6.577135 8.977062 8.523961 12.809235 9.494922 30 C 5.864795 8.201909 7.933825 12.641616 9.044844 31 C 4.514015 6.830179 6.574585 11.406405 7.713089 32 H 6.758737 7.926915 7.031348 8.801020 7.105773 33 H 5.676861 7.564037 7.156358 11.193168 8.008741 34 H 2.412583 4.131549 3.108343 7.020820 3.706415 35 H 2.121051 4.272452 4.332267 9.781109 5.694181 36 H 3.491443 1.081058 2.215521 6.611643 2.942262 37 H 4.824475 2.746886 2.727972 4.584403 2.163214 38 H 6.862374 5.077629 4.648240 2.673125 3.409001 39 H 6.175217 5.882381 4.631248 2.673439 3.409764 40 H 3.766964 4.026876 2.681386 4.593311 2.152999 41 H 4.889193 7.110239 6.236233 9.646774 6.839679 42 H 7.644927 10.048580 9.603925 13.824354 10.567537 43 H 6.510095 8.765735 8.639060 13.542075 9.826075 44 H 3.359268 5.080046 4.953173 9.799761 6.063407 45 H 2.559124 3.872551 3.486213 8.044689 4.415627 46 H 2.756283 4.797756 4.168790 8.517900 5.050189 47 H 2.702931 4.532669 4.420978 9.432967 5.596821 48 H 3.435155 5.726841 5.396879 10.189243 6.502772 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411227 1.403059 0.000000 24 C 2.793545 2.431378 1.402167 0.000000 25 C 2.418745 2.793043 2.410856 1.386604 0.000000 26 C 7.967968 8.999633 8.949170 7.849390 6.649534 27 C 8.626936 9.520533 9.268546 8.057353 6.989107 28 C 10.013234 10.904834 10.627417 9.395435 8.354287 29 C 10.780178 11.772915 11.622204 10.444002 9.319461 30 C 10.267455 11.363556 11.376838 10.291311 9.073645 31 C 8.911893 10.034646 10.110747 9.076583 7.823976 32 H 7.865434 8.297477 8.021046 7.270906 6.783153 33 H 9.012753 9.970618 10.030415 9.139893 8.091205 34 H 5.029797 5.920520 5.767945 4.661180 3.470794 35 H 6.797955 8.064099 8.383657 7.524503 6.151330 36 H 2.940047 4.261539 5.278859 5.290426 4.290533 37 H 1.085433 2.135516 3.390983 3.878746 3.406596 38 H 2.149493 1.085107 2.159833 3.413321 3.878109 39 H 3.878755 3.413595 2.159131 1.085230 2.150523 40 H 3.400206 3.877698 3.395892 2.144950 1.084695 41 H 8.174239 8.951506 8.567806 7.305553 6.341032 42 H 11.858743 12.839019 12.658803 11.460789 10.359804 43 H 11.003313 12.152294 12.248382 11.207904 9.956667 44 H 7.008968 8.164307 8.484990 7.726783 6.498041 45 H 5.334368 6.431901 6.740062 6.042508 4.861866 46 H 6.414694 7.393625 7.255637 6.089187 4.861864 47 H 6.811108 7.960428 8.092334 7.110060 5.798240 48 H 7.818068 8.910432 8.888889 7.764416 6.488259 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387493 0.000000 29 C 2.827365 2.431613 1.387772 0.000000 30 C 2.445078 2.789203 2.385328 1.391876 0.000000 31 C 1.396677 2.382780 2.726772 2.397722 1.386502 32 H 5.507258 5.412163 6.187464 6.972767 7.047310 33 H 3.029418 3.508816 3.876262 3.858912 3.416963 34 H 3.192586 3.612346 4.998954 5.878805 5.632094 35 H 2.761870 4.048086 5.009129 5.062329 4.101988 36 H 7.271814 8.289960 9.586953 10.019030 9.199578 37 H 8.272350 9.073366 10.446751 11.099618 10.461936 38 H 9.975248 10.539573 11.924864 12.764225 12.310571 39 H 8.075259 8.096824 9.378975 10.520022 10.510160 40 H 5.840303 6.067387 7.410410 8.422135 8.265143 41 H 2.147221 1.082981 2.149435 3.407606 3.872097 42 H 3.911821 3.408544 2.150190 1.084655 2.165331 43 H 3.413272 3.873590 3.383488 2.165421 1.084906 44 H 2.739434 3.977598 4.907969 4.960378 4.030954 45 H 3.453173 4.465092 5.683939 6.108619 5.413814 46 H 3.330034 3.685494 4.786083 5.491236 5.257725 47 H 4.009207 4.748961 5.679616 6.002470 5.433548 48 H 2.665092 3.207632 3.966949 4.283537 3.885936 31 32 33 34 35 31 C 0.000000 32 H 6.363690 0.000000 33 H 2.966027 4.162851 0.000000 34 H 4.428286 4.985641 4.936330 0.000000 35 H 2.822199 7.099959 4.713771 3.478328 0.000000 36 H 7.829357 8.732016 8.488213 5.171440 5.219358 37 H 9.082483 8.325791 9.186834 5.558675 6.815438 38 H 10.966869 9.046368 10.806814 6.942777 8.936762 39 H 9.374294 7.324037 9.421201 4.961541 8.060671 40 H 7.073783 6.435863 7.515865 2.703061 5.604246 41 H 3.371248 5.057557 4.094099 3.176224 4.531431 42 H 3.392062 7.729855 4.620961 6.934219 6.071515 43 H 2.137773 7.851754 3.940310 6.552803 4.572827 44 H 2.797365 5.163324 2.684240 3.641853 2.564908 45 H 4.096423 4.613602 3.793021 2.552824 3.055648 46 H 4.260104 7.310221 6.158675 2.615569 3.063796 47 H 4.433335 8.529888 6.745867 3.862377 2.517328 48 H 3.079620 7.764980 5.621537 3.717255 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324857 0.000000 38 H 4.726967 2.462525 0.000000 39 H 6.304202 4.963924 4.307898 0.000000 40 H 4.757353 4.302272 4.962781 2.477742 0.000000 41 H 8.185444 8.731977 9.991559 7.243209 5.377449 42 H 11.087164 12.184141 13.834812 11.494576 9.442852 43 H 9.714942 11.114592 13.068605 11.478526 9.188245 44 H 5.965955 7.011555 8.965262 8.253416 6.074700 45 H 4.771307 5.428299 7.243949 6.627396 4.575236 46 H 5.813994 6.860851 8.424722 6.308639 3.967728 47 H 5.432696 7.011851 8.900476 7.515342 5.116990 48 H 6.732081 8.111635 9.907423 8.018031 5.634594 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523286 0.000000 44 H 4.465625 5.956993 4.509851 0.000000 45 H 4.539648 7.164246 6.067680 1.773165 0.000000 46 H 3.523845 6.455150 6.092754 4.758789 4.400554 47 H 4.916984 6.925716 6.014406 4.911371 4.844933 48 H 3.563094 5.188420 4.586175 4.420196 4.745675 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774233 1.773325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327058 0.0737501 0.0661744 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.01846 -24.77256 -24.76045 -19.19266 -14.46396 Alpha occ. eigenvalues -- -14.39603 -14.39583 -14.38008 -14.36521 -10.30878 Alpha occ. eigenvalues -- -10.30482 -10.30027 -10.29960 -10.27754 -10.27112 Alpha occ. eigenvalues -- -10.26651 -10.26579 -10.26172 -10.26030 -10.25726 Alpha occ. eigenvalues -- -10.25336 -10.24627 -10.24568 -10.24439 -10.24392 Alpha occ. eigenvalues -- -10.23718 -10.23620 -10.23464 -10.23401 -10.23043 Alpha occ. eigenvalues -- -10.20803 -8.03490 -5.98136 -5.97763 -5.97500 Alpha occ. eigenvalues -- -1.25677 -1.24759 -1.10804 -1.05978 -1.01011 Alpha occ. eigenvalues -- -0.93514 -0.92876 -0.90188 -0.89967 -0.86674 Alpha occ. eigenvalues -- -0.84768 -0.83622 -0.82107 -0.79702 -0.78666 Alpha occ. eigenvalues -- -0.77589 -0.75936 -0.75132 -0.69194 -0.67935 Alpha occ. eigenvalues -- -0.66329 -0.64950 -0.64500 -0.64294 -0.62158 Alpha occ. eigenvalues -- -0.61036 -0.60806 -0.57889 -0.57620 -0.55921 Alpha occ. eigenvalues -- -0.55261 -0.54984 -0.53776 -0.52984 -0.51546 Alpha occ. eigenvalues -- -0.50310 -0.49432 -0.49243 -0.48490 -0.47763 Alpha occ. eigenvalues -- -0.47530 -0.47298 -0.46142 -0.45650 -0.45388 Alpha occ. eigenvalues -- -0.44898 -0.44639 -0.44335 -0.43756 -0.43632 Alpha occ. eigenvalues -- -0.42817 -0.42033 -0.41713 -0.41135 -0.39555 Alpha occ. eigenvalues -- -0.39533 -0.38997 -0.38983 -0.38151 -0.37832 Alpha occ. eigenvalues -- -0.37402 -0.36942 -0.36587 -0.35765 -0.35281 Alpha occ. eigenvalues -- -0.34799 -0.34358 -0.31506 -0.31126 -0.30109 Alpha occ. eigenvalues -- -0.29828 -0.29727 -0.29231 -0.28381 -0.27669 Alpha occ. eigenvalues -- -0.26908 -0.25374 -0.24386 Alpha virt. eigenvalues -- -0.06845 -0.03718 -0.02385 -0.01874 -0.00409 Alpha virt. eigenvalues -- 0.00867 0.01223 0.02989 0.03061 0.05366 Alpha virt. eigenvalues -- 0.08111 0.08907 0.10006 0.10339 0.10922 Alpha virt. eigenvalues -- 0.12031 0.12802 0.13484 0.13688 0.14343 Alpha virt. eigenvalues -- 0.15169 0.15224 0.15760 0.16125 0.17033 Alpha virt. eigenvalues -- 0.17213 0.17356 0.17704 0.18251 0.18351 Alpha virt. eigenvalues -- 0.18705 0.19592 0.19988 0.20536 0.21355 Alpha virt. eigenvalues -- 0.22424 0.22852 0.23333 0.23844 0.24659 Alpha virt. eigenvalues -- 0.25128 0.26038 0.26571 0.27104 0.28220 Alpha virt. eigenvalues -- 0.28587 0.29924 0.30302 0.30871 0.31748 Alpha virt. eigenvalues -- 0.32686 0.33160 0.33970 0.34964 0.36464 Alpha virt. eigenvalues -- 0.37211 0.38749 0.39330 0.39905 0.40511 Alpha virt. eigenvalues -- 0.43390 0.43459 0.44738 0.46413 0.47836 Alpha virt. eigenvalues -- 0.48975 0.49484 0.50222 0.50750 0.51430 Alpha virt. eigenvalues -- 0.51904 0.53010 0.53286 0.53309 0.54079 Alpha virt. eigenvalues -- 0.54110 0.54974 0.55309 0.55856 0.56265 Alpha virt. eigenvalues -- 0.56712 0.57184 0.57655 0.58171 0.58636 Alpha virt. eigenvalues -- 0.58720 0.59119 0.59413 0.59955 0.60028 Alpha virt. eigenvalues -- 0.60213 0.60978 0.61344 0.61986 0.62425 Alpha virt. eigenvalues -- 0.63530 0.63807 0.65138 0.65495 0.65709 Alpha virt. eigenvalues -- 0.65882 0.66328 0.67078 0.67750 0.68838 Alpha virt. eigenvalues -- 0.70297 0.70415 0.70963 0.71834 0.72682 Alpha virt. eigenvalues -- 0.73152 0.73924 0.74483 0.75337 0.76863 Alpha virt. eigenvalues -- 0.76984 0.77892 0.78318 0.78616 0.78976 Alpha virt. eigenvalues -- 0.79405 0.79773 0.80068 0.80707 0.81548 Alpha virt. eigenvalues -- 0.82145 0.82299 0.82599 0.82922 0.84044 Alpha virt. eigenvalues -- 0.84212 0.84385 0.85229 0.85563 0.86422 Alpha virt. eigenvalues -- 0.86927 0.87183 0.87927 0.88400 0.88627 Alpha virt. eigenvalues -- 0.89327 0.89691 0.90359 0.90990 0.92015 Alpha virt. eigenvalues -- 0.92491 0.92819 0.93756 0.94532 0.94948 Alpha virt. eigenvalues -- 0.96100 0.96517 0.96754 0.98266 0.99116 Alpha virt. eigenvalues -- 1.00614 1.00901 1.01878 1.02265 1.02527 Alpha virt. eigenvalues -- 1.04413 1.05922 1.06861 1.09389 1.10235 Alpha virt. eigenvalues -- 1.10745 1.10981 1.11823 1.12327 1.13412 Alpha virt. eigenvalues -- 1.13959 1.15403 1.16637 1.17573 1.18191 Alpha virt. eigenvalues -- 1.19181 1.20185 1.20760 1.21091 1.22050 Alpha virt. eigenvalues -- 1.22742 1.23824 1.25169 1.26695 1.27088 Alpha virt. eigenvalues -- 1.28481 1.29072 1.29470 1.30816 1.31088 Alpha virt. eigenvalues -- 1.32713 1.33366 1.34736 1.35200 1.35796 Alpha virt. eigenvalues -- 1.36534 1.36850 1.37275 1.37662 1.37750 Alpha virt. eigenvalues -- 1.38324 1.39173 1.40634 1.41001 1.42217 Alpha virt. eigenvalues -- 1.43202 1.43543 1.44338 1.45655 1.47071 Alpha virt. eigenvalues -- 1.47335 1.48504 1.49428 1.50233 1.50975 Alpha virt. eigenvalues -- 1.51251 1.51898 1.52461 1.53954 1.54662 Alpha virt. eigenvalues -- 1.55893 1.56797 1.59854 1.60826 1.63086 Alpha virt. eigenvalues -- 1.63984 1.66474 1.66834 1.68512 1.69727 Alpha virt. eigenvalues -- 1.70558 1.73439 1.74787 1.75435 1.75987 Alpha virt. eigenvalues -- 1.76550 1.77138 1.77795 1.79121 1.79989 Alpha virt. eigenvalues -- 1.80246 1.80809 1.81755 1.82125 1.83233 Alpha virt. eigenvalues -- 1.83436 1.84512 1.85352 1.86024 1.87094 Alpha virt. eigenvalues -- 1.87419 1.88367 1.88771 1.90003 1.90734 Alpha virt. eigenvalues -- 1.91509 1.92350 1.92611 1.93204 1.93664 Alpha virt. eigenvalues -- 1.94169 1.94291 1.94941 1.95802 1.96320 Alpha virt. eigenvalues -- 1.96540 1.97148 1.97475 1.98200 1.98921 Alpha virt. eigenvalues -- 2.00484 2.00747 2.02561 2.03251 2.05074 Alpha virt. eigenvalues -- 2.05318 2.06216 2.06631 2.07557 2.08091 Alpha virt. eigenvalues -- 2.09597 2.09972 2.10414 2.11154 2.11504 Alpha virt. eigenvalues -- 2.12021 2.13596 2.14626 2.15504 2.16571 Alpha virt. eigenvalues -- 2.17222 2.18400 2.21112 2.22709 2.22971 Alpha virt. eigenvalues -- 2.23356 2.24401 2.25099 2.26536 2.26643 Alpha virt. eigenvalues -- 2.27795 2.28062 2.28874 2.29589 2.30269 Alpha virt. eigenvalues -- 2.30671 2.32132 2.32474 2.33012 2.33637 Alpha virt. eigenvalues -- 2.35221 2.35718 2.36208 2.36981 2.37457 Alpha virt. eigenvalues -- 2.39154 2.39785 2.40306 2.40614 2.41408 Alpha virt. eigenvalues -- 2.41579 2.43826 2.44697 2.45419 2.45616 Alpha virt. eigenvalues -- 2.47757 2.48888 2.49269 2.50065 2.50414 Alpha virt. eigenvalues -- 2.51218 2.51908 2.52557 2.53622 2.54314 Alpha virt. eigenvalues -- 2.56119 2.56953 2.57555 2.57966 2.58787 Alpha virt. eigenvalues -- 2.59274 2.60037 2.61670 2.62333 2.63356 Alpha virt. eigenvalues -- 2.63589 2.64405 2.65433 2.65713 2.66021 Alpha virt. eigenvalues -- 2.67072 2.68678 2.68873 2.70300 2.71361 Alpha virt. eigenvalues -- 2.72257 2.73330 2.74795 2.75420 2.75964 Alpha virt. eigenvalues -- 2.78002 2.78353 2.80137 2.81712 2.82274 Alpha virt. eigenvalues -- 2.83401 2.83524 2.84805 2.87061 2.88519 Alpha virt. eigenvalues -- 2.90281 2.91338 2.92106 2.93978 2.94892 Alpha virt. eigenvalues -- 2.96339 2.97298 3.02753 3.04466 3.05310 Alpha virt. eigenvalues -- 3.06128 3.07022 3.08320 3.09126 3.13463 Alpha virt. eigenvalues -- 3.15229 3.17915 3.18533 3.19591 3.22128 Alpha virt. eigenvalues -- 3.23810 3.25699 3.26805 3.30011 3.33895 Alpha virt. eigenvalues -- 3.36474 3.37038 3.39087 3.40289 3.46517 Alpha virt. eigenvalues -- 3.47851 3.48495 3.49008 3.50468 3.52070 Alpha virt. eigenvalues -- 3.53344 3.58329 3.59839 3.78351 3.79603 Alpha virt. eigenvalues -- 3.84111 3.96669 4.03917 4.06416 4.07781 Alpha virt. eigenvalues -- 4.10848 4.12276 4.13796 4.16200 4.16844 Alpha virt. eigenvalues -- 4.19142 4.23858 4.27025 4.27999 4.31661 Alpha virt. eigenvalues -- 4.34673 4.40025 4.41497 4.43292 4.44905 Alpha virt. eigenvalues -- 4.46897 4.48325 4.54022 4.64604 4.65744 Alpha virt. eigenvalues -- 4.69808 4.76296 4.87739 4.91575 5.31420 Alpha virt. eigenvalues -- 5.78630 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.267768 -0.000061 0.000000 -0.000489 -0.000014 -0.000002 2 F -0.000061 9.099330 0.000000 0.000018 -0.000089 -0.000001 3 F 0.000000 0.000000 9.095940 0.000000 -0.000000 -0.000000 4 O -0.000489 0.000018 0.000000 8.248720 -0.003652 0.003647 5 N -0.000014 -0.000089 -0.000000 -0.003652 6.726961 0.290460 6 N -0.000002 -0.000001 -0.000000 0.003647 0.290460 6.795144 7 N -0.000000 -0.000000 0.000000 -0.000056 -0.076756 -0.068943 8 N -0.081331 -0.000000 0.000000 -0.022518 -0.000009 -0.000030 9 N -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 10 C -0.000000 0.000000 -0.000000 0.000401 -0.117305 0.467922 11 C 0.000000 -0.000000 -0.000002 0.000706 0.378875 -0.107602 12 C 0.001542 -0.006179 0.000000 -0.059768 0.244795 -0.052854 13 C 0.001193 0.001499 -0.000032 0.231131 -0.055045 -0.002541 14 C -0.056689 -0.007475 0.000000 -0.044345 0.003961 0.000000 15 C 0.001036 -0.000114 -0.000000 -0.005817 -0.000100 0.000000 16 C 0.314460 0.000278 -0.000000 -0.010619 0.000054 -0.000036 17 C 0.312676 -0.000000 0.000000 -0.000052 0.000000 0.000001 18 C -0.082944 0.000000 0.000000 0.000524 -0.000000 -0.000002 19 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 20 C 0.003359 0.000000 -0.000000 0.000122 -0.000000 -0.000004 21 C 0.000249 -0.000000 0.000000 0.000000 0.000000 -0.000000 22 C 0.000002 -0.000000 0.000000 -0.000000 -0.000000 0.000000 23 C -0.000001 0.000000 0.000000 0.000000 0.000000 -0.000000 24 C 0.000017 -0.000000 0.000000 -0.000002 0.000000 0.000000 25 C 0.000032 -0.000000 -0.000000 -0.000155 0.000000 0.000003 26 C -0.000237 -0.060957 0.003603 -0.051610 -0.004840 -0.000009 27 C 0.000004 0.002927 -0.037916 -0.008420 0.000628 0.000072 28 C 0.000000 -0.000065 0.284224 0.000779 -0.000024 0.000002 29 C 0.000000 0.002939 -0.042906 -0.000007 0.000023 0.000000 30 C -0.000001 -0.042829 0.003308 -0.000059 0.000001 0.000001 31 C -0.000022 0.280353 0.000108 0.003060 -0.001400 -0.000013 32 H 0.000000 -0.000000 -0.000000 0.000004 0.005342 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0.000000 34 H -0.000000 0.000000 -0.000001 0.001387 -0.000220 -0.000000 35 H 0.000000 -0.000000 -0.000000 0.000000 -0.000023 0.000000 36 H 0.001932 -0.000001 0.000000 -0.000005 0.000000 -0.000000 37 H 0.526061 -0.004115 0.000014 -0.000128 0.000000 -0.000000 38 H -0.004115 0.512643 -0.000125 0.000014 -0.000000 0.000000 39 H 0.000014 -0.000125 0.513435 -0.004053 0.000000 -0.000000 40 H -0.000128 0.000014 -0.004053 0.518852 0.000000 0.000000 41 H 0.000000 -0.000000 0.000000 0.000000 0.506717 -0.000119 42 H -0.000000 0.000000 -0.000000 0.000000 -0.000119 0.512854 43 H 0.000000 -0.000000 -0.000000 -0.000000 0.000010 -0.004870 44 H -0.000000 0.000000 0.000000 -0.000000 -0.000026 0.000000 45 H -0.000000 0.000000 0.000000 -0.000002 -0.000018 0.000000 46 H 0.000000 -0.000000 -0.000000 0.000086 0.000051 -0.000000 47 H 0.000000 -0.000000 0.000000 0.000000 0.000002 -0.000000 48 H 0.000000 0.000000 0.000000 -0.000000 -0.000013 0.000000 43 44 45 46 47 48 1 S 0.000000 0.000158 -0.001112 0.000098 0.002326 -0.000231 2 F 0.000041 0.013943 0.000132 -0.000005 -0.000003 0.000066 3 F -0.000017 -0.000000 -0.000000 0.000000 0.000000 -0.000000 4 O 0.000000 0.003264 -0.002126 0.011666 0.000169 0.000027 5 N 0.000000 -0.032965 -0.032565 -0.000001 0.000001 -0.000000 6 N 0.000000 0.002927 0.004683 -0.000000 -0.000000 -0.000000 7 N 0.000000 0.000103 -0.000206 0.000000 0.000000 -0.000000 8 N 0.000000 0.000193 0.002112 0.004655 -0.000261 0.000113 9 N 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 10 C -0.000000 -0.000223 -0.000024 -0.000000 -0.000000 -0.000000 11 C -0.000005 -0.000967 0.004084 -0.000000 0.000000 0.000001 12 C 0.000006 0.369267 0.378308 0.000438 -0.000070 0.000058 13 C -0.000126 -0.031057 -0.033442 -0.006918 0.004711 -0.008764 14 C -0.000001 0.001015 -0.009129 -0.034204 -0.030710 -0.030363 15 C 0.000001 -0.000118 0.000017 0.385937 0.385177 0.383233 16 C -0.000000 0.000345 0.005016 -0.009445 -0.003473 0.005740 17 C 0.000000 0.000001 -0.000094 -0.000006 -0.000087 0.000001 18 C -0.000000 -0.000014 0.000784 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 0.005273 -0.008626 0.005512 -0.002006 0.000044 0.008218 27 C 0.000216 -0.000117 -0.000091 0.000458 0.000013 0.000146 28 C 0.002797 0.000008 0.000001 0.000001 0.000001 -0.000095 29 C -0.027325 -0.000012 -0.000000 -0.000001 -0.000000 -0.000017 30 C 0.368406 0.000196 0.000000 0.000004 0.000000 -0.000077 31 C -0.029964 -0.000180 0.000141 0.000056 0.000072 0.001208 32 H 0.000000 0.000005 -0.000015 -0.000000 -0.000000 -0.000000 33 H 0.000023 0.000780 -0.000103 -0.000000 0.000000 0.000000 34 H -0.000000 0.000051 0.002351 0.000060 -0.000051 -0.000036 35 H 0.000003 0.000765 0.000160 0.004716 -0.003196 -0.003273 36 H -0.000000 0.000000 -0.000002 -0.000000 0.000000 -0.000000 37 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 38 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.000000 -0.000000 -0.000002 0.000086 0.000000 -0.000000 41 H 0.000010 -0.000026 -0.000018 0.000051 0.000002 -0.000013 42 H -0.004870 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.509810 0.000002 -0.000000 0.000000 -0.000000 -0.000001 44 H 0.000002 0.518624 -0.019985 -0.000013 -0.000002 -0.000006 45 H -0.000000 -0.019985 0.512212 -0.000009 -0.000002 -0.000002 46 H 0.000000 -0.000013 -0.000009 0.543227 -0.026436 -0.025271 47 H -0.000000 -0.000002 -0.000002 -0.026436 0.545790 -0.025513 48 H -0.000001 -0.000006 -0.000002 -0.025271 -0.025513 0.542225 Mulliken charges: 1 1 S 0.347150 2 F -0.299700 3 F -0.304542 4 O -0.596249 5 N -0.283564 6 N -0.290433 7 N -0.524473 8 N -0.537164 9 N -0.539160 10 C 0.180855 11 C 0.272957 12 C -0.114381 13 C 0.239267 14 C -0.175102 15 C -0.377343 16 C 0.064310 17 C -0.396868 18 C 0.271505 19 C 0.282932 20 C 0.060121 21 C -0.154645 22 C -0.115520 23 C 0.038955 24 C -0.111884 25 C -0.144577 26 C -0.048054 27 C -0.183534 28 C 0.354264 29 C -0.186094 30 C -0.182469 31 C 0.330683 32 H 0.162234 33 H 0.187031 34 H 0.356935 35 H 0.172825 36 H 0.210152 37 H 0.164166 38 H 0.175979 39 H 0.175346 40 H 0.169456 41 H 0.176986 42 H 0.172823 43 H 0.175722 44 H 0.182663 45 H 0.183456 46 H 0.152834 47 H 0.151525 48 H 0.152627 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.347150 2 F -0.299700 3 F -0.304542 4 O -0.239314 5 N -0.283564 6 N -0.290433 7 N -0.524473 8 N -0.537164 9 N -0.539160 10 C 0.343089 11 C 0.459988 12 C 0.251738 13 C 0.239267 14 C -0.002277 15 C 0.079642 16 C 0.064310 17 C -0.186717 18 C 0.271505 19 C 0.282932 20 C 0.060121 21 C 0.009521 22 C 0.060459 23 C 0.038955 24 C 0.063462 25 C 0.024879 26 C -0.048054 27 C -0.006548 28 C 0.354264 29 C -0.013271 30 C -0.006748 31 C 0.330683 Electronic spatial extent (au): = 99742.5074 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.5612 Y= 0.7264 Z= -2.8567 Tot= 11.9310 Quadrupole moment (field-independent basis, Debye-Ang): XX= -198.8980 YY= -191.5783 ZZ= -225.3450 XY= -94.9040 XZ= -87.2507 YZ= -4.7041 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.3757 YY= 13.6955 ZZ= -20.0712 XY= -94.9040 XZ= -87.2507 YZ= -4.7041 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -297.0377 YYY= -5001.2907 ZZZ= -3785.4771 XYY= -979.4555 XXY= -1656.8088 XXZ= -1199.6440 XZZ= -961.3357 YZZ= -1507.7244 YYZ= -1166.4018 XYZ= -552.2092 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4107.7873 YYYY= -91650.1010 ZZZZ= -56898.7530 XXXY= -2160.8682 XXXZ= -2763.0017 YYYX= -11361.7926 YYYZ= -26584.9861 ZZZX= -11866.2483 ZZZY= -23252.8679 XXYY= -15887.9249 XXZZ= -10732.5502 YYZZ= -21069.8423 XXYZ= -8351.3852 YYXZ= -4885.8103 ZZXY= -5262.8501 N-N= 3.134811685846D+03 E-N=-1.046974925160D+04 KE= 1.781283733092D+03 ARTHROPOD AXIOM: A COMPUTER SYSTEM IS LIKE A SPIDER'S WEB. YOU CANNOT PULL ON ONE END WITHOUT MAKING THE OTHER END MOVE. -- GREG WETTSTEIN Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Wed Feb 21 01:24:35 2024. Job cpu time: 1 days 18 hours 55 minutes 21.3 seconds. Elapsed time: 0 days 10 hours 44 minutes 54.7 seconds. File lengths (MBytes): RWF= 301 Int= 0 D2E= 0 Chk= 29 Scr= 1